78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.216092712391
  N      -3.625125     -3.702791      3.289062
  C      -3.319915     -4.353675      2.017845
  C      -2.671608     -5.701165      2.319069
  N      -3.461816     -6.404242      3.358815
  C      -4.688548     -6.991461      2.755225
  C      -5.874172     -6.607531      3.644860
  N      -5.679030     -5.241396      4.079514
  Mo     -3.875525     -4.866720      4.860842
  N      -2.459951     -5.979365      5.750828
  C      -1.669079     -6.901082      4.949025
  C      -2.646786     -7.495884      3.941349
  H      -1.258689     -7.705903      5.567777
  H      -0.833684     -6.391437      4.452488
  H      -3.321814     -8.170923      4.479982
  H      -2.124387     -8.055203      3.157414
  H      -6.827418     -6.748922      3.128269
  H      -5.882905     -7.234084      4.550456
  H      -4.826763     -6.593605      1.747577
  H      -4.603759     -8.077370      2.668180
  H      -2.627479     -3.743421      1.428150
  H      -4.241428     -4.482094      1.433523
  H      -1.660283     -5.528460      2.699536
  H      -2.599473     -6.307512      1.409207
  C      -4.065226     -2.423953      3.223898
  C      -4.420814     -1.805688      2.003731
  C      -4.859519     -0.506410      1.930200
  Cl     -5.331313      0.113214      0.397039
  C      -4.896692      0.324952      3.084772
  C      -5.383486      1.707462      3.025011
  O      -6.161353      2.125319      2.181178
  C      -4.876595      2.694829      4.064325
  O      -3.962674      2.518049      4.824212
  C      -4.520077     -0.246400      4.284838
  C      -4.162509     -1.601189      4.408784
  C      -3.992466     -2.101388      5.718109
  O      -3.961136     -3.332616      5.991331
  C      -6.574269     -4.260509      3.815226
  C      -6.728676     -3.260280      4.801717
  C      -7.523515     -2.151822      4.630319
  Cl     -7.572438     -0.981685      5.891903
  C      -8.268102     -1.972876      3.441656
  C      -9.065065     -0.775197      3.189960
  O      -9.394576      0.037264      4.043248
  C      -9.458260     -0.464335      1.756107
  O      -8.841247     -0.784733      0.775910
  C      -8.215992     -3.017060      2.516975
  C      -7.397818     -4.129103      2.653429
  C      -7.393404     -5.025391      1.485585
  O      -8.321404     -5.164201      0.725881
  C      -2.083563     -5.782389      7.032459
  C      -0.757970     -5.967015      7.473252
  C      -0.384048     -5.712901      8.775497
  Cl      1.277479     -5.876038      9.186392
  C      -1.328116     -5.284983      9.744770
  C      -0.925616     -4.970112     11.120708
  O       0.071542     -5.409970     11.670219
  C      -1.781395     -3.978962     11.893223
  O      -2.603550     -3.242253     11.417347
  C      -2.658143     -5.198349      9.344620
  C      -3.057127     -5.436217      8.029079
  C      -4.444920     -5.540900      7.695712
  O      -4.868051     -5.634249      6.534479
  H      -4.390750     -2.350246      1.076935
  H      -5.427608      3.650377      4.008945
  H      -4.557911      0.340030      5.187852
  H      -3.963338     -1.393052      6.549503
  H      -6.260191     -3.408221      5.765921
  H     -10.345562      0.191964      1.707558
  H      -8.814632     -2.966538      1.620379
  H      -6.441086     -5.541470      1.284149
  H       0.013173     -6.261687      6.781799
  H      -1.514469     -3.960746     12.964347
  H      -3.418124     -4.953102     10.068456
  H      -5.163740     -5.599946      8.522126
  N      -1.984818     -3.887471      4.917396
  H      -1.606868     -3.814415      5.860888
  H      -2.022989     -2.935602      4.555666
  H      -1.275050     -4.368807      4.367027
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.249166076332
  N      -3.628998     -3.668942      3.257184
  C      -3.341903     -4.353183      1.989043
  C      -2.682135     -5.700981      2.296466
  N      -3.456219     -6.406962      3.360970
  C      -4.704227     -6.989671      2.773678
  C      -5.878289     -6.594050      3.670611
  N      -5.686728     -5.214376      4.098157
  Mo     -3.849872     -4.838052      4.869542
  N      -2.440494     -6.006691      5.775183
  C      -1.666682     -6.940723      4.958677
  C      -2.646974     -7.511775      3.949132
  H      -1.269495     -7.757703      5.574736
  H      -0.814024     -6.446480      4.461197
  H      -3.333483     -8.175301      4.489694
  H      -2.136527     -8.083760      3.160477
  H      -6.838533     -6.741236      3.160898
  H      -5.880918     -7.221504      4.578849
  H      -4.851044     -6.594230      1.762730
  H      -4.621080     -8.080269      2.690722
  H      -2.659213     -3.750222      1.373385
  H      -4.273124     -4.498224      1.416456
  H      -1.660740     -5.529645      2.656545
  H      -2.625739     -6.318144      1.388515
  C      -4.071116     -2.384637      3.198631
  C      -4.442289     -1.768779      1.978545
  C      -4.883434     -0.463707      1.908146
  Cl     -5.360255      0.124049      0.363601
  C      -4.908496      0.380561      3.066945
  C      -5.398372      1.774484      3.039575
  O      -6.202856      2.213990      2.227880
  C      -4.865050      2.766988      4.077923
  O      -3.920641      2.589420      4.813297
  C      -4.512603     -0.193585      4.264286
  C      -4.153933     -1.552314      4.390904
  C      -3.977890     -2.035530      5.712501
  O      -3.939951     -3.275235      6.015871
  C      -6.605332     -4.237230      3.823165
  C      -6.797839     -3.232607      4.803280
  C      -7.615211     -2.136375      4.613243
  Cl     -7.682138     -0.978725      5.891874
  C      -8.346457     -1.974139      3.402859
  C      -9.174515     -0.794761      3.097381
  O      -9.564760      0.032498      3.915004
  C      -9.533524     -0.506635      1.637985
  O      -8.865503     -0.818383      0.678176
  C      -8.253172     -3.029817      2.486322
  C      -7.414270     -4.131059      2.646265
  C      -7.360577     -5.044625      1.485729
  O      -8.272443     -5.211970      0.697869
  C      -2.056169     -5.825794      7.065419
  C      -0.732026     -6.051267      7.503424
  C      -0.346749     -5.811305      8.811677
  Cl      1.319452     -6.029524      9.183602
  C      -1.279153     -5.354785      9.794513
  C      -0.894269     -5.050766     11.189481
  O       0.073333     -5.521748     11.773181
  C      -1.730122     -4.025480     11.961699
  O      -2.518637     -3.248320     11.472311
  C      -2.607876     -5.225638      9.387295
  C      -3.016146     -5.448572      8.068619
  C      -4.407431     -5.511559      7.743359
  O      -4.844986     -5.596342      6.573719
  H      -4.422464     -2.324327      1.047586
  H      -5.427445      3.727475      4.043596
  H      -4.540896      0.398539      5.173234
  H      -3.944958     -1.311990      6.536213
  H      -6.339481     -3.367657      5.777725
  H     -10.440953      0.133398      1.552499
  H      -8.837275     -2.996882      1.571518
  H      -6.384642     -5.550036      1.314273
  H       0.033210     -6.369048      6.801453
  H      -1.477248     -4.022797     13.045813
  H      -3.367460     -4.959416     10.116333
  H      -5.127017     -5.556159      8.576928
  N      -1.883210     -3.848707      4.912589
  H      -1.492533     -3.773730      5.859768
  H      -1.911372     -2.893459      4.543717
  H      -1.172111     -4.335118      4.359388
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.266310545739
  N      -3.629695     -3.642108      3.211820
  C      -3.345034     -4.360260      1.958399
  C      -2.668988     -5.701538      2.279061
  N      -3.427882     -6.418380      3.357061
  C      -4.690547     -7.003700      2.780955
  C      -5.863435     -6.603780      3.675846
  N      -5.688888     -5.211335      4.093301
  Mo     -3.826870     -4.819480      4.865342
  N      -2.420820     -6.035710      5.800884
  C      -1.650333     -6.966723      4.972338
  C      -2.620245     -7.525109      3.954288
  H      -1.259780     -7.791142      5.585802
  H      -0.785866     -6.477216      4.482191
  H      -3.317495     -8.184059      4.488060
  H      -2.112893     -8.101454      3.164138
  H      -6.825201     -6.764653      3.168891
  H      -5.861885     -7.228934      4.587046
  H      -4.837995     -6.613296      1.766835
  H      -4.599099     -8.095991      2.703576
  H      -2.671095     -3.763535      1.323477
  H      -4.276952     -4.527731      1.389867
  H      -1.643364     -5.526947      2.630150
  H      -2.615417     -6.327379      1.374598
  C      -4.080322     -2.363063      3.154167
  C      -4.454511     -1.755499      1.928778
  C      -4.905552     -0.449893      1.856186
  Cl     -5.379719      0.123456      0.305929
  C      -4.943398      0.400364      3.011323
  C      -5.450450      1.791454      2.988549
  O      -6.258286      2.227883      2.176532
  C      -4.930489      2.808187      4.023918
  O      -3.976237      2.652549      4.758994
  C      -4.544453     -0.167804      4.212602
  C      -4.172843     -1.525431      4.349660
  C      -4.004307     -1.982614      5.682803
  O      -3.949160     -3.220274      6.031476
  C      -6.620923     -4.233900      3.818360
  C      -6.797934     -3.229552      4.801975
  C      -7.616244     -2.128443      4.618309
  Cl     -7.656176     -0.972504      5.904618
  C      -8.359629     -1.962151      3.416919
  C      -9.191863     -0.779367      3.115294
  O      -9.576142      0.051005      3.934430
  C      -9.563627     -0.464144      1.655261
  O      -8.894120     -0.758843      0.685249
  C      -8.276672     -3.017029      2.495141
  C      -7.437868     -4.125078      2.645126
  C      -7.385799     -5.037515      1.482239
  O      -8.301100     -5.197360      0.688303
  C      -2.043892     -5.865542      7.096536
  C      -0.724932     -6.120124      7.544449
  C      -0.347786     -5.886578      8.859967
  Cl      1.312574     -6.141642      9.239978
  C      -1.275112     -5.410171      9.839106
  C      -0.903160     -5.121289     11.243511
  O       0.047302     -5.615008     11.840045
  C      -1.714161     -4.072290     12.028208
  O      -2.474751     -3.260291     11.540352
  C      -2.597525     -5.248718      9.419147
  C      -3.002701     -5.462649      8.095046
  C      -4.392462     -5.495131      7.770729
  O      -4.838689     -5.575956      6.595048
  H      -4.427580     -2.322232      0.999985
  H      -5.510547      3.761687      3.978918
  H      -4.582663      0.430991      5.121664
  H      -3.985880     -1.240898      6.492494
  H      -6.318919     -3.364447      5.770113
  H     -10.468336      0.187471      1.588041
  H      -8.867147     -2.977207      1.580649
  H      -6.409187     -5.547466      1.308203
  H       0.040164     -6.455258      6.844664
  H      -1.461091     -4.087438     13.115749
  H      -3.359519     -4.965973     10.145338
  H      -5.116582     -5.526280      8.603368
  N      -1.784092     -3.805306      4.916163
  H      -1.397275     -3.727833      5.866933
  H      -1.810768     -2.850351      4.540721
  H      -1.063385     -4.289308      4.369849
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.274035435710
  N      -3.640289     -3.609798      3.183706
  C      -3.375638     -4.353622      1.945077
  C      -2.687237     -5.684050      2.270563
  N      -3.423697     -6.409461      3.359038
  C      -4.702074     -6.988069      2.801343
  C      -5.861362     -6.590969      3.707565
  N      -5.700226     -5.195181      4.117046
  Mo     -3.813337     -4.789072      4.872321
  N      -2.413938     -6.052192      5.823003
  C      -1.645801     -6.963901      4.973655
  C      -2.612374     -7.514968      3.951330
  H      -1.248305     -7.795215      5.574562
  H      -0.780957     -6.467709      4.489960
  H      -3.313834     -8.176216      4.477132
  H      -2.109995     -8.087723      3.155261
  H      -6.827400     -6.762133      3.211037
  H      -5.849667     -7.215768      4.618878
  H      -4.857223     -6.594069      1.789257
  H      -4.606629     -8.079684      2.720022
  H      -2.713357     -3.767365      1.287493
  H      -4.313068     -4.534533      1.389565
  H      -1.657132     -5.507593      2.608776
  H      -2.641113     -6.315005      1.368579
  C      -4.083275     -2.334518      3.125098
  C      -4.456676     -1.732969      1.895383
  C      -4.903476     -0.425687      1.818233
  Cl     -5.369122      0.143962      0.264171
  C      -4.942453      0.428189      2.968656
  C      -5.455973      1.815424      2.951685
  O      -6.271306      2.252567      2.147720
  C      -4.936114      2.839359      3.985657
  O      -3.973014      2.691763      4.710550
  C      -4.539301     -0.134089      4.171031
  C      -4.169528     -1.492413      4.317840
  C      -4.009498     -1.926233      5.656495
  O      -3.947252     -3.151504      6.051201
  C      -6.645140     -4.229565      3.839779
  C      -6.845845     -3.231680      4.823938
  C      -7.677416     -2.141632      4.626909
  Cl     -7.746833     -0.985661      5.915088
  C      -8.402394     -1.984200      3.415669
  C      -9.243116     -0.813831      3.093917
  O      -9.657850      0.014018      3.900335
  C      -9.580038     -0.490185      1.623711
  O      -8.874668     -0.765735      0.673751
  C      -8.291717     -3.034175      2.491907
  C      -7.444804     -4.134790      2.656211
  C      -7.349253     -5.049843      1.500046
  O      -8.238212     -5.218138      0.677307
  C      -2.037602     -5.896323      7.116418
  C      -0.723817     -6.183013      7.565299
  C      -0.345959     -5.960776      8.882487
  Cl      1.310411     -6.248428      9.262173
  C      -1.261919     -5.467976      9.862698
  C      -0.897697     -5.203455     11.272047
  O       0.030852     -5.727606     11.876992
  C      -1.686851     -4.140490     12.067284
  O      -2.417228     -3.299252     11.583396
  C      -2.577014     -5.267026      9.439897
  C      -2.987095     -5.467144      8.113793
  C      -4.376152     -5.464602      7.799105
  O      -4.840516     -5.535716      6.627339
  H      -4.431506     -2.310854      0.973309
  H      -5.525782      3.786712      3.942351
  H      -4.576990      0.471645      5.076213
  H      -3.997365     -1.166891      6.449897
  H      -6.371416     -3.360004      5.794187
  H     -10.486752      0.155832      1.539133
  H      -8.862175     -2.994375      1.563946
  H      -6.369426     -5.568391      1.367769
  H       0.033753     -6.532064      6.864424
  H      -1.440083     -4.178943     13.155480
  H      -3.332554     -4.966636     10.166782
  H      -5.097629     -5.477084      8.634203
  N      -1.701136     -3.764393      4.922093
  H      -1.319875     -3.686158      5.873590
  H      -1.728978     -2.812223      4.540968
  H      -0.978277     -4.249766      4.380313
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.277241784136
  N      -3.641824     -3.604427      3.152451
  C      -3.384720     -4.364263      1.927021
  C      -2.678128     -5.677217      2.260581
  N      -3.397684     -6.410367      3.352399
  C      -4.680722     -6.994073      2.808466
  C      -5.836529     -6.601391      3.718536
  N      -5.691074     -5.203074      4.117482
  Mo     -3.798766     -4.778033      4.865277
  N      -2.409265     -6.064702      5.837021
  C      -1.622048     -6.942984      4.974862
  C      -2.573706     -7.503892      3.943909
  H      -1.205785     -7.774581      5.563212
  H      -0.765294     -6.423984      4.502535
  H      -3.270571     -8.178445      4.458836
  H      -2.060593     -8.066199      3.147405
  H      -6.803884     -6.789276      3.229995
  H      -5.815877     -7.221134      4.633210
  H      -4.837678     -6.602393      1.796610
  H      -4.577071     -8.084898      2.726623
  H      -2.734914     -3.783708      1.251517
  H      -4.324302     -4.561295      1.380251
  H      -1.649534     -5.487204      2.595663
  H      -2.623962     -6.312878      1.361769
  C      -4.090682     -2.334859      3.082722
  C      -4.455307     -1.745244      1.843165
  C      -4.910877     -0.443147      1.750856
  Cl     -5.346941      0.119367      0.185480
  C      -4.978785      0.415347      2.894893
  C      -5.516840      1.791434      2.867930
  O      -6.332263      2.211787      2.055512
  C      -5.016332      2.832861      3.895612
  O      -4.048043      2.711446      4.616181
  C      -4.583483     -0.134197      4.105282
  C      -4.198114     -1.487194      4.266831
  C      -4.048666     -1.899259      5.610473
  O      -3.964055     -3.107100      6.042349
  C      -6.640172     -4.237448      3.858286
  C      -6.802485     -3.239959      4.849182
  C      -7.619875     -2.136697      4.670269
  Cl     -7.635774     -0.975903      5.956702
  C      -8.370759     -1.968305      3.478298
  C      -9.203877     -0.789032      3.175726
  O      -9.602887      0.036879      3.991508
  C      -9.548279     -0.444713      1.711145
  O      -8.847582     -0.708921      0.756132
  C      -8.291252     -3.011999      2.545432
  C      -7.456728     -4.124577      2.686842
  C      -7.385747     -5.024985      1.520131
  O      -8.268276     -5.138290      0.682422
  C      -2.043223     -5.915884      7.130019
  C      -0.735947     -6.219035      7.591091
  C      -0.369167     -6.004241      8.911010
  Cl      1.282426     -6.303910      9.306292
  C      -1.288031     -5.506774      9.885008
  C      -0.942873     -5.269340     11.302045
  O      -0.034492     -5.817945     11.915453
  C      -1.719751     -4.197224     12.099284
  O      -2.416189     -3.329198     11.615998
  C      -2.594194     -5.281947      9.449348
  C      -2.994985     -5.471860      8.118231
  C      -4.380873     -5.450170      7.798900
  O      -4.851474     -5.514652      6.629875
  H      -4.412943     -2.333253      0.928920
  H      -5.625091      3.767173      3.842794
  H      -4.639852      0.478067      5.004583
  H      -4.059176     -1.123070      6.388487
  H      -6.294101     -3.370746      5.802019
  H     -10.449822      0.209646      1.642864
  H      -8.872387     -2.953601      1.625453
  H      -6.414606     -5.549560      1.368984
  H       0.023959     -6.572071      6.895919
  H      -1.489192     -4.258490     13.189664
  H      -3.352035     -4.974091     10.169890
  H      -5.105355     -5.448996      8.631508
  N      -1.644391     -3.734284      4.930885
  H      -1.280831     -3.651044      5.887654
  H      -1.680343     -2.785201      4.544769
  H      -0.912755     -4.216432      4.399101
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.278693710227
  N      -3.648794     -3.594230      3.140945
  C      -3.409142     -4.361117      1.920300
  C      -2.692180     -5.662413      2.253162
  N      -3.398089     -6.398261      3.347843
  C      -4.686207     -6.981703      2.819801
  C      -5.828606     -6.597548      3.745515
  N      -5.690917     -5.200633      4.138817
  Mo     -3.793681     -4.762070      4.867665
  N      -2.416044     -6.069049      5.844523
  C      -1.615368     -6.913695      4.965103
  C      -2.560302     -7.483234      3.931023
  H      -1.175045     -7.745767      5.535268
  H      -0.772858     -6.369275      4.498205
  H      -3.247042     -8.172697      4.439463
  H      -2.039225     -8.033183      3.131302
  H      -6.800702     -6.796510      3.270375
  H      -5.793363     -7.216198      4.660624
  H      -4.854429     -6.585234      1.811903
  H      -4.580219     -8.071521      2.729847
  H      -2.770985     -3.786901      1.228192
  H      -4.355154     -4.562997      1.386543
  H      -1.664164     -5.463178      2.584235
  H      -2.633907     -6.300010      1.355587
  C      -4.087209     -2.321850      3.061842
  C      -4.441696     -1.737775      1.815415
  C      -4.887477     -0.434646      1.710861
  Cl     -5.299434      0.129160      0.139330
  C      -4.964245      0.428865      2.849085
  C      -5.510666      1.799895      2.812171
  O      -6.328168      2.208725      1.996441
  C      -5.016419      2.849420      3.833873
  O      -4.043404      2.741485      4.547943
  C      -4.576904     -0.113471      4.064551
  C      -4.194785     -1.466392      4.236216
  C      -4.056284     -1.867543      5.582316
  O      -3.968022     -3.062100      6.036330
  C      -6.646135     -4.242520      3.885347
  C      -6.831931     -3.257137      4.884312
  C      -7.657536     -2.161382      4.702534
  Cl     -7.705704     -1.007457      5.994179
  C      -8.391008     -1.989279      3.501663
  C      -9.228969     -0.815313      3.198504
  O      -9.656957     -0.007969      4.017813
  C      -9.527991     -0.443864      1.730987
  O      -8.790590     -0.675337      0.796942
  C      -8.290458     -3.022914      2.560776
  C      -7.451804     -4.130985      2.706748
  C      -7.354257     -5.023194      1.536571
  O      -8.229937     -5.159809      0.696574
  C      -2.049029     -5.926008      7.135333
  C      -0.745055     -6.244208      7.598976
  C      -0.379140     -6.038484      8.918758
  Cl      1.269412     -6.349340      9.320093
  C      -1.294527     -5.539008      9.893723
  C      -0.954593     -5.331990     11.315120
  O      -0.060605     -5.907621     11.924311
  C      -1.717668     -4.259430     12.124455
  O      -2.390283     -3.368586     11.652295
  C      -2.595001     -5.291576      9.455914
  C      -2.995410     -5.469044      8.122583
  C      -4.380622     -5.425162      7.806168
  O      -4.862737     -5.479604      6.643031
  H      -4.397031     -2.333780      0.907456
  H      -5.637919      3.774944      3.781424
  H      -4.638349      0.504393      4.958899
  H      -4.079842     -1.079825      6.349333
  H      -6.332910     -3.390683      5.840508
  H     -10.436083      0.198877      1.647238
  H      -8.855982     -2.959140      1.632249
  H      -6.410905     -5.608629      1.447294
  H       0.013061     -6.599136      6.904151
  H      -1.499400     -4.349043     13.215088
  H      -3.349724     -4.976741     10.175666
  H      -5.101485     -5.409179      8.641904
  N      -1.609861     -3.711372      4.937231
  H      -1.260241     -3.624124      5.897568
  H      -1.654697     -2.764832      4.547878
  H      -0.874661     -4.192121      4.410831
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.279605262259
  N      -3.653799     -3.594061      3.138548
  C      -3.429358     -4.362941      1.917571
  C      -2.705346     -5.656271      2.248063
  N      -3.403583     -6.391094      3.344836
  C      -4.693908     -6.976576      2.831089
  C      -5.823275     -6.599766      3.772667
  N      -5.687758     -5.204173      4.160624
  Mo     -3.791257     -4.755118      4.872123
  N      -2.426586     -6.073246      5.849928
  C      -1.612447     -6.887466      4.956249
  C      -2.551574     -7.467855      3.921076
  H      -1.146459     -7.717329      5.509060
  H      -0.787298     -6.316718      4.491629
  H      -3.225501     -8.172297      4.425769
  H      -2.020894     -8.005606      3.119471
  H      -6.800576     -6.807455      3.311840
  H      -5.772631     -7.216763      4.688317
  H      -4.874832     -6.576159      1.826878
  H      -4.587239     -8.065685      2.733900
  H      -2.801943     -3.792935      1.212242
  H      -4.382040     -4.566576      1.396559
  H      -1.678847     -5.448009      2.578372
  H      -2.641182     -6.295462      1.351819
  C      -4.084564     -2.317945      3.046485
  C      -4.428999     -1.742579      1.792332
  C      -4.868073     -0.439432      1.672393
  Cl     -5.252478      0.120741      0.092557
  C      -4.957271      0.431691      2.803579
  C      -5.513403      1.797924      2.752174
  O      -6.333153      2.191625      1.931669
  C      -5.031479      2.855310      3.769839
  O      -4.054316      2.762080      4.479194
  C      -4.579005     -0.100630      4.025665
  C      -4.196527     -1.451804      4.208825
  C      -4.066247     -1.844663      5.557631
  O      -3.973714     -3.030065      6.023088
  C      -6.648415     -4.251086      3.915489
  C      -6.855766     -3.278269      4.923107
  C      -7.684745     -2.185789      4.741091
  Cl     -7.758666     -1.041225      6.039182
  C      -8.401173     -2.004662      3.531593
  C      -9.240110     -0.831820      3.229376
  O      -9.699675     -0.046182      4.052409
  C      -9.497951     -0.437286      1.761135
  O      -8.728766     -0.643293      0.847849
  C      -8.283097     -3.027841      2.582315
  C      -7.444846     -4.135689      2.730983
  C      -7.333059     -5.020846      1.556633
  O      -8.151049     -5.073879      0.652139
  C      -2.054879     -5.930938      7.138959
  C      -0.751822     -6.256531      7.601989
  C      -0.383925     -6.057907      8.921117
  Cl      1.264084     -6.371340      9.322730
  C      -1.296819     -5.560474      9.899408
  C      -0.959216     -5.379383     11.324365
  O      -0.076783     -5.978098     11.927683
  C      -1.717876     -4.314798     12.146498
  O      -2.374419     -3.407023     11.685686
  C      -2.593914     -5.298079      9.462242
  C      -2.995434     -5.465454      8.127796
  C      -4.380711     -5.402578      7.814662
  O      -4.872085     -5.447936      6.656503
  H      -4.379143     -2.345939      0.890094
  H      -5.664730      3.772712      3.715579
  H      -4.647794      0.523610      4.914800
  H      -4.103821     -1.048375      6.316087
  H      -6.367808     -3.417975      5.883030
  H     -10.411392      0.195227      1.660199
  H      -8.835402     -2.956969      1.646498
  H      -6.377817     -5.585681      1.463811
  H       0.005304     -6.609811      6.905889
  H      -1.509765     -4.428280     13.236885
  H      -3.345672     -4.978294     10.182554
  H      -5.096400     -5.373489      8.654814
  N      -1.593260     -3.700015      4.945630
  H      -1.257849     -3.607715      5.909727
  H      -1.647522     -2.755761      4.553464
  H      -0.853954     -4.178794      4.424978
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.280449797532
  N      -3.643138     -3.602639      3.133349
  C      -3.413910     -4.368230      1.909247
  C      -2.683912     -5.655904      2.241104
  N      -3.388220     -6.390966      3.332235
  C      -4.673285     -6.982913      2.818233
  C      -5.803532     -6.612636      3.762638
  N      -5.668227     -5.218018      4.152762
  Mo     -3.783465     -4.760933      4.866451
  N      -2.434103     -6.079959      5.851055
  C      -1.601567     -6.870424      4.952977
  C      -2.527472     -7.460842      3.910893
  H      -1.116033     -7.696136      5.495140
  H      -0.790497     -6.276128      4.493682
  H      -3.192852     -8.178318      4.408384
  H      -1.980633     -7.987496      3.112649
  H      -6.781836     -6.824436      3.305307
  H      -5.746922     -7.230585      4.677426
  H      -4.855879     -6.580224      1.815525
  H      -4.563485     -8.071555      2.716010
  H      -2.792161     -3.795791      1.201032
  H      -4.367182     -4.576436      1.390839
  H      -1.663394     -5.436921      2.583306
  H      -2.603120     -6.295084      1.346163
  C      -4.086513     -2.328883      3.023528
  C      -4.418952     -1.768417      1.759049
  C      -4.872733     -0.472188      1.619503
  Cl     -5.218627      0.075309      0.026406
  C      -5.000950      0.405625      2.742747
  C      -5.583945      1.760855      2.670699
  O      -6.397895      2.130640      1.833657
  C      -5.135427      2.834007      3.685757
  O      -4.161158      2.765560      4.402493
  C      -4.637471     -0.111622      3.975519
  C      -4.232414     -1.453745      4.173040
  C      -4.109974     -1.838354      5.525514
  O      -3.997801     -3.018518      5.993212
  C      -6.630541     -4.258919      3.933794
  C      -6.799476     -3.286698      4.949583
  C      -7.603934     -2.172999      4.788545
  Cl     -7.618432     -1.028388      6.087931
  C      -8.340815     -1.969964      3.593994
  C      -9.160353     -0.777609      3.311736
  O      -9.612955     -0.000706      4.146601
  C      -9.415656     -0.366557      1.848570
  O      -8.650261     -0.578389      0.933033
  C      -8.261627     -2.989216      2.637181
  C      -7.445563     -4.116844      2.763116
  C      -7.383149     -4.996300      1.580343
  O      -8.211244     -5.007965      0.682909
  C      -2.063434     -5.933653      7.141161
  C      -0.760855     -6.255515      7.608109
  C      -0.397772     -6.062496      8.929355
  Cl      1.251021     -6.366192      9.333765
  C      -1.317154     -5.574898      9.908039
  C      -0.989968     -5.414178     11.338885
  O      -0.114757     -6.025098     11.940402
  C      -1.754185     -4.359987     12.167901
  O      -2.403556     -3.443875     11.712548
  C      -2.611611     -5.309387      9.465471
  C      -3.006462     -5.469142      8.128092
  C      -4.390544     -5.394959      7.809474
  O      -4.880494     -5.432423      6.650779
  H      -4.343767     -2.376005      0.861311
  H      -5.790655      3.735939      3.625161
  H      -4.732514      0.517067      4.859670
  H      -4.174744     -1.037798      6.278479
  H      -6.287164     -3.436231      5.895875
  H     -10.320796      0.279195      1.752507
  H      -8.828630     -2.900084      1.711044
  H      -6.474501     -5.632101      1.493288
  H       0.001545     -6.600946      6.913328
  H      -1.562777     -4.492416     13.259632
  H      -3.366893     -4.990783     10.183142
  H      -5.106346     -5.359185      8.649787
  N      -1.589449     -3.693031      4.965191
  H      -1.275585     -3.594824      5.935927
  H      -1.652847     -2.750374      4.571128
  H      -0.838117     -4.165021      4.456722
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.280992506498
  N      -3.652052     -3.603714      3.142116
  C      -3.418286     -4.364378      1.912580
  C      -2.687775     -5.653483      2.240857
  N      -3.396082     -6.390130      3.328522
  C      -4.676430     -6.987542      2.814745
  C      -5.803342     -6.627883      3.767593
  N      -5.669462     -5.232153      4.157310
  Mo     -3.791929     -4.765821      4.870777
  N      -2.447398     -6.083249      5.850681
  C      -1.611866     -6.869861      4.950892
  C      -2.533862     -7.460284      3.907443
  H      -1.119687     -7.694540      5.488512
  H      -0.806343     -6.268682      4.490765
  H      -3.197228     -8.181789      4.401767
  H      -1.981014     -7.982404      3.110308
  H      -6.783795     -6.844025      3.317840
  H      -5.734986     -7.247009      4.680879
  H      -4.866611     -6.579746      1.815340
  H      -4.561394     -8.075099      2.705444
  H      -2.798036     -3.788147      1.206734
  H      -4.371892     -4.572107      1.394671
  H      -1.670506     -5.430757      2.590279
  H      -2.599711     -6.291018      1.345724
  C      -4.093733     -2.327477      3.024678
  C      -4.413281     -1.767237      1.756581
  C      -4.856199     -0.467086      1.610316
  Cl     -5.179539      0.080381      0.012779
  C      -4.991102      0.414173      2.730149
  C      -5.564319      1.774253      2.648915
  O      -6.359896      2.149779      1.797036
  C      -5.117801      2.845811      3.666078
  O      -4.142560      2.774443      4.382233
  C      -4.645633     -0.104173      3.967455
  C      -4.248093     -1.447253      4.168959
  C      -4.139111     -1.834056      5.522500
  O      -4.027136     -3.016928      5.981926
  C      -6.637551     -4.276011      3.938296
  C      -6.830613     -3.320387      4.965351
  C      -7.638002     -2.207975      4.808292
  Cl     -7.681882     -1.083951      6.124763
  C      -8.355041     -1.989254      3.604375
  C      -9.173098     -0.794516      3.323778
  O      -9.642930     -0.030997      4.161220
  C      -9.375088     -0.352672      1.861269
  O      -8.585037     -0.565549      0.966449
  C      -8.257206     -2.994842      2.635914
  C      -7.438970     -4.121797      2.758093
  C      -7.364894     -4.985149      1.563864
  O      -8.177404     -4.973357      0.651383
  C      -2.067879     -5.930587      7.138964
  C      -0.761389     -6.245198      7.598207
  C      -0.391866     -6.053029      8.918464
  Cl      1.260311     -6.348673      9.312718
  C      -1.308848     -5.572929      9.903542
  C      -0.975697     -5.421139     11.335069
  O      -0.091911     -6.030712     11.925285
  C      -1.731699     -4.368289     12.172915
  O      -2.373735     -3.443423     11.723382
  C      -2.606253     -5.311066      9.467298
  C      -3.006614     -5.468877      8.131362
  C      -4.392276     -5.388158      7.819044
  O      -4.886893     -5.420180      6.661912
  H      -4.332843     -2.373284      0.858342
  H      -5.759425      3.756665      3.593641
  H      -4.746722      0.524984      4.850911
  H      -4.216950     -1.036183      6.277019
  H      -6.335429     -3.482360      5.918816
  H     -10.271156      0.302162      1.743508
  H      -8.810914     -2.896263      1.702403
  H      -6.480871     -5.655306      1.497995
  H      -0.000087     -6.585247      6.899171
  H      -1.525965     -4.497807     13.262445
  H      -3.359387     -4.995108     10.188584
  H      -5.102596     -5.349579      8.663973
  N      -1.610715     -3.684219      4.985606
  H      -1.311501     -3.578452      5.960297
  H      -1.682455     -2.743898      4.587741
  H      -0.848131     -4.149460      4.487994
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.281092654537
  N      -3.667436     -3.602857      3.157180
  C      -3.427763     -4.359133      1.921826
  C      -2.699376     -5.652575      2.245183
  N      -3.412430     -6.391474      3.329053
  C      -4.688733     -6.990535      2.812644
  C      -5.811383     -6.644081      3.776457
  N      -5.676195     -5.247793      4.169972
  Mo     -3.804975     -4.771633      4.880492
  N      -2.464739     -6.088994      5.850052
  C      -1.632737     -6.882060      4.950625
  C      -2.554361     -7.467051      3.907925
  H      -1.140253     -7.706953      5.487482
  H      -0.828243     -6.281622      4.486646
  H      -3.220758     -8.187486      4.399732
  H      -1.999786     -7.988182      3.111266
  H      -6.795042     -6.859546      3.334413
  H      -5.730510     -7.268092      4.685287
  H      -4.887645     -6.572386      1.818871
  H      -4.568879     -8.076356      2.691183
  H      -2.807075     -3.778457      1.221040
  H      -4.381589     -4.565011      1.403763
  H      -1.684676     -5.428759      2.601538
  H      -2.607290     -6.288104      1.349567
  C      -4.104706     -2.323805      3.031791
  C      -4.407031     -1.761096      1.760584
  C      -4.832455     -0.454303      1.608603
  Cl     -5.126714      0.094358      0.006155
  C      -4.972827      0.429864      2.724998
  C      -5.522764      1.800206      2.635668
  O      -6.292297      2.192426      1.767751
  C      -5.083508      2.859803      3.668392
  O      -4.138960      2.757134      4.422314
  C      -4.653271     -0.093462      3.967210
  C      -4.268548     -1.438736      4.172023
  C      -4.176103     -1.829324      5.526490
  O      -4.063708     -3.017368      5.972598
  C      -6.650187     -4.295417      3.942251
  C      -6.876878     -3.354705      4.975423
  C      -7.685259     -2.243310      4.811396
  Cl     -7.772342     -1.137695      6.141574
  C      -8.368105     -2.010252      3.590775
  C      -9.180098     -0.811861      3.300948
  O      -9.692035     -0.071139      4.133827
  C      -9.336545     -0.355163      1.836721
  O      -8.505592     -0.544071      0.973386
  C      -8.244523     -3.006033      2.616034
  C      -7.427910     -4.134195      2.746466
  C      -7.340052     -4.993912      1.550243
  O      -8.122299     -4.950084      0.611282
  C      -2.068056     -5.926422      7.134082
  C      -0.754639     -6.231561      7.576729
  C      -0.369170     -6.035423      8.893133
  Cl      1.289057     -6.322105      9.265119
  C      -1.276463     -5.559254      9.888864
  C      -0.927152     -5.405617     11.317346
  O      -0.034404     -6.012721     11.896332
  C      -1.682262     -4.361838     12.167094
  O      -2.361726     -3.458835     11.726193
  C      -2.579933     -5.302985      9.467412
  C      -2.995535     -5.463792      8.136610
  C      -4.384518     -5.373882      7.839866
  O      -4.888856     -5.400521      6.686396
  H      -4.322390     -2.363036      0.860073
  H      -5.738354      3.762958      3.625969
  H      -4.760460      0.535081      4.850771
  H      -4.267117     -1.037278      6.285161
  H      -6.409065     -3.527566      5.940818
  H     -10.206015      0.331454      1.703838
  H      -8.778606     -2.903286      1.671557
  H      -6.491347     -5.709485      1.517529
  H       0.000433     -6.569140      6.869422
  H      -1.500937     -4.515449     13.257734
  H      -3.325457     -4.986249     10.196671
  H      -5.084446     -5.331192      8.693101
  N      -1.642640     -3.674517      5.015783
  H      -1.359425     -3.561721      5.994615
  H      -1.724310     -2.736443      4.614717
  H      -0.865317     -4.129157      4.531006
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.281522321352
  N      -3.677684     -3.601176      3.167247
  C      -3.428597     -4.354550      1.930703
  C      -2.700444     -5.648474      2.252341
  N      -3.418980     -6.392354      3.328881
  C      -4.693108     -6.985877      2.802277
  C      -5.816191     -6.652615      3.770796
  N      -5.681556     -5.259444      4.177934
  Mo     -3.813384     -4.777103      4.888416
  N      -2.476477     -6.098632      5.851542
  C      -1.647168     -6.896609      4.952923
  C      -2.567950     -7.474398      3.907176
  H      -1.159412     -7.723339      5.491219
  H      -0.839008     -6.299255      4.490019
  H      -3.240505     -8.192496      4.393981
  H      -2.013456     -7.995289      3.110249
  H      -6.800852     -6.862554      3.328345
  H      -5.731762     -7.286514      4.672137
  H      -4.892493     -6.553465      1.814660
  H      -4.570993     -8.069585      2.665516
  H      -2.805241     -3.769682      1.236302
  H      -4.379834     -4.560838      1.408119
  H      -1.688133     -5.424569      2.615842
  H      -2.604045     -6.280927      1.355234
  C      -4.116855     -2.323626      3.036522
  C      -4.408453     -1.761202      1.762884
  C      -4.831872     -0.453668      1.606612
  Cl     -5.107824      0.092824      0.000047
  C      -4.984899      0.430904      2.720328
  C      -5.526406      1.804378      2.624828
  O      -6.288039      2.200788      1.751816
  C      -5.113390      2.854897      3.677855
  O      -4.156571      2.765520      4.418201
  C      -4.682895     -0.094409      3.966537
  C      -4.297044     -1.438381      4.174611
  C      -4.216112     -1.830407      5.529336
  O      -4.096666     -3.019824      5.969451
  C      -6.657051     -4.307235      3.947346
  C      -6.894255     -3.374040      4.984225
  C      -7.692255     -2.255420      4.815817
  Cl     -7.793467     -1.158935      6.153002
  C      -8.350406     -2.006814      3.585417
  C      -9.147501     -0.798691      3.291011
  O      -9.681951     -0.070345      4.120140
  C      -9.270908     -0.327158      1.827576
  O      -8.440588     -0.543423      0.970010
  C      -8.220016     -2.997219      2.606302
  C      -7.417597     -4.135557      2.742661
  C      -7.333405     -5.000104      1.549549
  O      -8.083799     -4.918362      0.586757
  C      -2.069600     -5.931537      7.132745
  C      -0.752161     -6.232127      7.564973
  C      -0.356517     -6.032938      8.878544
  Cl      1.305463     -6.315047      9.236217
  C      -1.256554     -5.556764      9.880107
  C      -0.896278     -5.397137     11.305318
  O      -0.007132     -6.011027     11.882757
  C      -1.661736     -4.368419     12.164140
  O      -2.324622     -3.450768     11.727920
  C      -2.563764     -5.303426      9.468217
  C      -2.989582     -5.466963      8.141035
  C      -4.380439     -5.370893      7.854756
  O      -4.891090     -5.392624      6.704132
  H      -4.316117     -2.360536      0.861428
  H      -5.747546      3.770708      3.607828
  H      -4.802496      0.532207      4.849818
  H      -4.321810     -1.042993      6.290613
  H      -6.440760     -3.556133      5.954733
  H     -10.149957      0.341718      1.670624
  H      -8.741137     -2.887141      1.655558
  H      -6.518919     -5.755176      1.539245
  H      -0.001827     -6.569838      6.852795
  H      -1.449172     -4.505316     13.251120
  H      -3.303846     -4.985515     10.202620
  H      -5.074416     -5.326762      8.712588
  N      -1.661960     -3.667218      5.046315
  H      -1.394439     -3.546943      6.028597
  H      -1.748289     -2.732161      4.639258
  H      -0.871501     -4.115238      4.576339
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.281682651147
  N      -3.676763     -3.607827      3.157010
  C      -3.414230     -4.362831      1.926072
  C      -2.682331     -5.650837      2.255431
  N      -3.406987     -6.397964      3.324278
  C      -4.677777     -6.987768      2.784195
  C      -5.807833     -6.662707      3.747051
  N      -5.681317     -5.272362      4.165826
  Mo     -3.815724     -4.783311      4.882551
  N      -2.481029     -6.105733      5.853015
  C      -1.645039     -6.900693      4.958486
  C      -2.559763     -7.479630      3.906453
  H      -1.160814     -7.726591      5.501246
  H      -0.833558     -6.302352      4.502240
  H      -3.236177     -8.197533      4.388215
  H      -2.002246     -8.000269      3.111475
  H      -6.789686     -6.872871      3.298707
  H      -5.726564     -7.302336      4.644440
  H      -4.869212     -6.547149      1.799059
  H      -4.552912     -8.070098      2.639287
  H      -2.786251     -3.776519      1.236676
  H      -4.359384     -4.573900      1.394300
  H      -1.673213     -5.423887      2.626266
  H      -2.577634     -6.282558      1.358409
  C      -4.119369     -2.333343      3.021358
  C      -4.403974     -1.774708      1.744518
  C      -4.834870     -0.470701      1.582781
  Cl     -5.106239      0.070047     -0.026837
  C      -5.002458      0.414521      2.693443
  C      -5.551867      1.783558      2.591180
  O      -6.290538      2.180185      1.698538
  C      -5.133045      2.846090      3.630119
  O      -4.179228      2.762011      4.374355
  C      -4.706845     -0.107150      3.943013
  C      -4.314729     -1.448588      4.156856
  C      -4.244042     -1.837545      5.512095
  O      -4.120583     -3.023711      5.957791
  C      -6.658408     -4.318976      3.948373
  C      -6.895457     -3.406971      5.004070
  C      -7.691671     -2.284317      4.857268
  Cl     -7.793991     -1.215061      6.216379
  C      -8.345574     -2.009156      3.630731
  C      -9.141089     -0.794759      3.360761
  O      -9.659831     -0.074175      4.206388
  C      -9.227537     -0.271474      1.912247
  O      -8.392272     -0.483878      1.058583
  C      -8.212010     -2.977094      2.629880
  C      -7.413986     -4.120809      2.744315
  C      -7.331191     -4.960071      1.532985
  O      -8.065251     -4.839231      0.561976
  C      -2.078912     -5.937170      7.135260
  C      -0.762691     -6.236998      7.572550
  C      -0.371531     -6.034866      8.886654
  Cl      1.289275     -6.317115      9.251225
  C      -1.274381     -5.556725      9.884029
  C      -0.917851     -5.394261     11.309386
  O      -0.013091     -5.988790     11.883093
  C      -1.658673     -4.335862     12.153773
  O      -2.310193     -3.416099     11.705955
  C      -2.580564     -5.304467      9.467526
  C      -3.002245     -5.471388      8.139416
  C      -4.392216     -5.377711      7.848846
  O      -4.899481     -5.399403      6.697519
  H      -4.303680     -2.376232      0.845301
  H      -5.769000      3.760124      3.553565
  H      -4.839455      0.519383      4.824172
  H      -4.363682     -1.050109      6.271479
  H      -6.440638     -3.608281      5.970047
  H     -10.098201      0.409264      1.759153
  H      -8.727730     -2.844349      1.679059
  H      -6.522961     -5.720595      1.507967
  H      -0.010461     -6.577212      6.863840
  H      -1.433509     -4.452042     13.240598
  H      -3.323116     -4.986835     10.199180
  H      -5.089920     -5.334377      8.703727
  N      -1.666792     -3.664540      5.060288
  H      -1.414122     -3.532248      6.044851
  H      -1.750245     -2.734660      4.640885
  H      -0.867136     -4.114666      4.607841
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.281744552291
  N      -3.681618     -3.609097      3.153823
  C      -3.410486     -4.364723      1.926297
  C      -2.677931     -5.650442      2.259948
  N      -3.405563     -6.399776      3.324845
  C      -4.675080     -6.988753      2.779330
  C      -5.807472     -6.669914      3.741649
  N      -5.687077     -5.280235      4.164842
  Mo     -3.821732     -4.785402      4.882162
  N      -2.484999     -6.108241      5.852849
  C      -1.646639     -6.902250      4.960139
  C      -2.560461     -7.481598      3.907298
  H      -1.164781     -7.727350      5.506115
  H      -0.833612     -6.304160      4.506173
  H      -3.238897     -8.198218      4.388253
  H      -2.004339     -8.003104      3.111977
  H      -6.788319     -6.881961      3.292458
  H      -5.724867     -7.311772      4.637305
  H      -4.865186     -6.543165      1.796545
  H      -4.547093     -8.070042      2.629184
  H      -2.777670     -3.777752      1.241548
  H      -4.351301     -4.576508      1.387303
  H      -1.670055     -5.423001      2.633889
  H      -2.570138     -6.281236      1.362358
  C      -4.121691     -2.334935      3.016772
  C      -4.396270     -1.774182      1.738681
  C      -4.820802     -0.468472      1.575228
  Cl     -5.082129      0.073324     -0.035907
  C      -4.989889      0.417064      2.685244
  C      -5.522884      1.791662      2.580728
  O      -6.244907      2.201261      1.680214
  C      -5.109314      2.844849      3.631328
  O      -4.153172      2.758580      4.371888
  C      -4.707636     -0.108235      3.936552
  C      -4.323222     -1.451649      4.152365
  C      -4.262738     -1.841502      5.507243
  O      -4.140030     -3.027046      5.954401
  C      -6.665715     -4.328114      3.947207
  C      -6.909371     -3.425448      5.009531
  C      -7.709271     -2.304689      4.868655
  Cl     -7.820277     -1.246691      6.235905
  C      -8.360656     -2.023154      3.642326
  C      -9.160502     -0.810438      3.379067
  O      -9.689051     -0.100960      4.228122
  C      -9.258031     -0.286153      1.931670
  O      -8.406806     -0.461799      1.085894
  C      -8.216982     -2.980302      2.632812
  C      -7.413886     -4.120997      2.739654
  C      -7.320611     -4.946277      1.519428
  O      -8.044806     -4.812338      0.542925
  C      -2.081500     -5.937760      7.134455
  C      -0.764304     -6.236148      7.570229
  C      -0.371033     -6.030880      8.883054
  Cl      1.290741     -6.312031      9.245309
  C      -1.272191     -5.550921      9.880567
  C      -0.912423     -5.381142     11.303821
  O      -0.005897     -5.971855     11.878839
  C      -1.652621     -4.319575     12.144681
  O      -2.304073     -3.401320     11.694310
  C      -2.579868     -5.301918      9.466143
  C      -3.003731     -5.472064      8.139230
  C      -4.394330     -5.381745      7.850449
  O      -4.902412     -5.403324      6.700102
  H      -4.293387     -2.375765      0.839796
  H      -5.725660      3.770597      3.537669
  H      -4.843167      0.518286      4.817187
  H      -4.389414     -1.055636      6.267135
  H      -6.454386     -3.631502      5.974453
  H     -10.102426      0.431656      1.803437
  H      -8.726073     -2.839406      1.679516
  H      -6.516305     -5.710091      1.493491
  H      -0.013430     -6.578206      6.861205
  H      -1.424929     -4.431022     13.231419
  H      -3.321420     -4.984872     10.198869
  H      -5.092096     -5.340330      8.705379
  N      -1.678030     -3.661138      5.072341
  H      -1.437225     -3.514693      6.057841
  H      -1.756951     -2.737335      4.638798
  H      -0.871193     -4.115781      4.637093
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.281948594953
  N      -3.691472     -3.604847      3.159258
  C      -3.416129     -4.360720      1.933034
  C      -2.687553     -5.648348      2.267765
  N      -3.417439     -6.398123      3.331296
  C      -4.688977     -6.984660      2.786542
  C      -5.818264     -6.670351      3.754295
  N      -5.698971     -5.280754      4.179413
  Mo     -3.830331     -4.783288      4.889967
  N      -2.490466     -6.110238      5.852783
  C      -1.656651     -6.907756      4.958833
  C      -2.576052     -7.483643      3.910224
  H      -1.177898     -7.733613      5.506251
  H      -0.842220     -6.313215      4.502632
  H      -3.256902     -8.196268      4.393884
  H      -2.026861     -8.008194      3.112139
  H      -6.800624     -6.882009      3.308536
  H      -5.731214     -7.314170      4.648220
  H      -4.883181     -6.533682      1.807232
  H      -4.559924     -8.065084      2.630530
  H      -2.777687     -3.774414      1.252698
  H      -4.354383     -4.568731      1.388469
  H      -1.679204     -5.424101      2.642134
  H      -2.581577     -6.278056      1.368985
  C      -4.126646     -2.329922      3.021451
  C      -4.390555     -1.765578      1.742695
  C      -4.802937     -0.455997      1.578387
  Cl     -5.052502      0.087489     -0.034235
  C      -4.968349      0.430404      2.688363
  C      -5.471565      1.815552      2.583874
  O      -6.175212      2.247037      1.679063
  C      -5.073435      2.847472      3.661411
  O      -4.148782      2.732436      4.437228
  C      -4.703481     -0.101096      3.941025
  C      -4.331845     -1.447883      4.157831
  C      -4.279810     -1.840084      5.512201
  O      -4.157414     -3.026693      5.958187
  C      -6.677015     -4.329597      3.948769
  C      -6.932717     -3.425356      5.006943
  C      -7.732200     -2.305508      4.855039
  Cl     -7.858064     -1.244869      6.218991
  C      -8.372343     -2.028359      3.621689
  C      -9.171318     -0.817660      3.346587
  O      -9.721064     -0.113620      4.186556
  C      -9.277379     -0.311710      1.893154
  O      -8.442762     -0.512702      1.037138
  C      -8.214904     -2.985888      2.614939
  C      -7.409823     -4.124368      2.731464
  C      -7.299139     -4.949859      1.512861
  O      -8.005660     -4.811939      0.523959
  C      -2.076781     -5.937159      7.131375
  C      -0.756216     -6.235384      7.556974
  C      -0.351774     -6.026927      8.866072
  Cl      1.313148     -6.308539      9.214014
  C      -1.244218     -5.543538      9.869384
  C      -0.872261     -5.363043     11.287866
  O       0.025910     -5.962818     11.866626
  C      -1.628281     -4.318811     12.136215
  O      -2.300630     -3.412425     11.692632
  C      -2.555821     -5.296897      9.465579
  C      -2.990640     -5.469778      8.142753
  C      -4.383553     -5.379364      7.864305
  O      -4.898599     -5.399106      6.717392
  H      -4.287517     -2.366513      0.843387
  H      -5.705527      3.765063      3.596330
  H      -4.837632      0.526022      4.821698
  H      -4.410496     -1.056849      6.274002
  H      -6.484488     -3.627324      5.975992
  H     -10.143441      0.376949      1.750010
  H      -8.711144     -2.845949      1.654607
  H      -6.507119     -5.726524      1.504668
  H      -0.011573     -6.580203      6.842840
  H      -1.417541     -4.447813     13.224414
  H      -3.291060     -4.978459     10.204194
  H      -5.076099     -5.338998      8.723534
  N      -1.692982     -3.658129      5.088507
  H      -1.463212     -3.495422      6.074152
  H      -1.765422     -2.741392      4.638977
  H      -0.879839     -4.119374      4.671850
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282124390148
  N      -3.690689     -3.608334      3.161070
  C      -3.405502     -4.361978      1.935257
  C      -2.679611     -5.649975      2.272628
  N      -3.417728     -6.399628      3.330388
  C      -4.687658     -6.980311      2.777581
  C      -5.818465     -6.672461      3.744968
  N      -5.698986     -5.286364      4.181194
  Mo     -3.832116     -4.787572      4.892378
  N      -2.495500     -6.117309      5.854051
  C      -1.662482     -6.917034      4.960537
  C      -2.581850     -7.489336      3.909955
  H      -1.186746     -7.744589      5.507975
  H      -0.846140     -6.324066      4.505820
  H      -3.265717     -8.200258      4.391806
  H      -2.032715     -8.014903      3.112448
  H      -6.800340     -6.880119      3.295678
  H      -5.733367     -7.322846      4.634264
  H      -4.878874     -6.520322      1.801805
  H      -4.559535     -8.059521      2.612569
  H      -2.762592     -3.774207      1.260466
  H      -4.339666     -4.569094      1.383475
  H      -1.673884     -5.426505      2.654263
  H      -2.568039     -6.278440      1.373685
  C      -4.130637     -2.335219      3.017935
  C      -4.387465     -1.774240      1.736184
  C      -4.807736     -0.467889      1.566336
  Cl     -5.047037      0.070895     -0.049520
  C      -4.991577      0.418560      2.673556
  C      -5.503719      1.799959      2.561791
  O      -6.195944      2.227229      1.646124
  C      -5.124566      2.837028      3.641415
  O      -4.195186      2.739344      4.414169
  C      -4.735439     -0.110180      3.929339
  C      -4.353658     -1.453170      4.150666
  C      -4.307586     -1.844475      5.505282
  O      -4.177126     -3.030154      5.951093
  C      -6.675406     -4.332071      3.953881
  C      -6.937970     -3.437144      5.018158
  C      -7.731443     -2.312611      4.869129
  Cl     -7.866349     -1.263765      6.241181
  C      -8.356247     -2.019873      3.631365
  C      -9.150555     -0.804121      3.362734
  O      -9.709938     -0.112292      4.206399
  C      -9.213900     -0.260749      1.920059
  O      -8.356209     -0.441227      1.082089
  C      -8.195148     -2.970353      2.618428
  C      -7.399361     -4.115746      2.733957
  C      -7.290472     -4.939573      1.514095
  O      -7.974947     -4.777746      0.513190
  C      -2.078326     -5.941618      7.131855
  C      -0.756755     -6.238789      7.554841
  C      -0.349281     -6.029040      8.862925
  Cl      1.316278     -6.310613      9.207527
  C      -1.239468     -5.545151      9.867948
  C      -0.864008     -5.363965     11.285567
  O       0.041439     -5.957154     11.859701
  C      -1.610874     -4.311615     12.131782
  O      -2.284161     -3.406666     11.686418
  C      -2.551941     -5.298772      9.466746
  C      -2.989412     -5.472733      8.145065
  C      -4.382911     -5.380766      7.869115
  O      -4.898991     -5.398868      6.722969
  H      -4.273214     -2.375262      0.838321
  H      -5.759947      3.751416      3.564169
  H      -4.884902      0.515637      4.808372
  H      -4.451695     -1.062860      6.266312
  H      -6.498895     -3.649508      5.989035
  H     -10.078837      0.427589      1.768113
  H      -8.685238     -2.822931      1.656396
  H      -6.520259     -5.738331      1.516046
  H      -0.013353     -6.584131      6.839645
  H      -1.395640     -4.435417     13.219741
  H      -3.285641     -4.979663     10.206686
  H      -5.073994     -5.340874      8.729613
  N      -1.702291     -3.659491      5.106574
  H      -1.488602     -3.481979      6.093332
  H      -1.769074     -2.749356      4.642911
  H      -0.881890     -4.125597      4.710016
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282088663215
  N      -3.683821     -3.614221      3.154408
  C      -3.377442     -4.366055      1.932834
  C      -2.657909     -5.654155      2.280169
  N      -3.412004     -6.402269      3.327077
  C      -4.677957     -6.973764      2.757674
  C      -5.815118     -6.675515      3.720051
  N      -5.700434     -5.294588      4.173874
  Mo     -3.836112     -4.792242      4.889077
  N      -2.504053     -6.125584      5.854164
  C      -1.669703     -6.929832      4.965360
  C      -2.586969     -7.497784      3.910638
  H      -1.201860     -7.759375      5.516571
  H      -0.847854     -6.341004      4.515241
  H      -3.277292     -8.204268      4.389790
  H      -2.037858     -8.027144      3.115579
  H      -6.794289     -6.879504      3.262663
  H      -5.735240     -7.335126      4.602905
  H      -4.860458     -6.500694      1.786605
  H      -4.550157     -8.051058      2.580174
  H      -2.722431     -3.777602      1.270201
  H      -4.301385     -4.571071      1.363372
  H      -1.657270     -5.432442      2.675811
  H      -2.535215     -6.281913      1.382104
  C      -4.125265     -2.342421      3.003293
  C      -4.361316     -1.782687      1.716796
  C      -4.783664     -0.478321      1.538580
  Cl     -4.998479      0.057149     -0.081879
  C      -4.992830      0.407763      2.641946
  C      -5.503147      1.788604      2.519761
  O      -6.153267      2.224695      1.577631
  C      -5.145011      2.827133      3.605461
  O      -4.232282      2.731438      4.398122
  C      -4.759618     -0.120685      3.902378
  C      -4.374195     -1.461207      4.131030
  C      -4.346379     -1.852030      5.485674
  O      -4.210619     -3.036236      5.933850
  C      -6.678375     -4.338283      3.957935
  C      -6.952500     -3.466956      5.038745
  C      -7.747658     -2.341500      4.906736
  Cl     -7.896907     -1.321406      6.298603
  C      -8.360540     -2.023304      3.669109
  C      -9.159447     -0.806250      3.420706
  O      -9.735516     -0.140618      4.274064
  C      -9.198474     -0.221419      1.993534
  O      -8.320124     -0.365150      1.169728
  C      -8.187399     -2.951057      2.637664
  C      -7.393656     -4.099460      2.737569
  C      -7.282393     -4.904815      1.505678
  O      -7.938315     -4.704016      0.492658
  C      -2.086035     -5.945668      7.131680
  C      -0.764428     -6.242095      7.555079
  C      -0.356232     -6.029212      8.862414
  Cl      1.309093     -6.312021      9.207517
  C      -1.245440     -5.542158      9.866622
  C      -0.867851     -5.356593     11.283161
  O       0.044042     -5.942016     11.855126
  C      -1.604110     -4.291421     12.122433
  O      -2.242971     -3.366139     11.668273
  C      -2.558343     -5.297066      9.465448
  C      -2.996028     -5.474355      8.144516
  C      -4.389802     -5.384343      7.867955
  O      -4.903824     -5.402094      6.721570
  H      -4.229455     -2.383891      0.821510
  H      -5.789879      3.734586      3.524229
  H      -4.930303      0.503571      4.778517
  H      -4.512013     -1.072644      6.244613
  H      -6.518964     -3.697855      6.007802
  H     -10.061517      0.471102      1.849032
  H      -8.670448     -2.785494      1.674999
  H      -6.535586     -5.725299      1.508715
  H      -0.021346     -6.590147      6.840869
  H      -1.344944     -4.379269     13.204304
  H      -3.291952     -4.977329     10.205128
  H      -5.081937     -5.346979      8.727828
  N      -1.720074     -3.660668      5.132827
  H      -1.536042     -3.453735      6.119933
  H      -1.770684     -2.764364      4.640814
  H      -0.888422     -4.139420      4.776417
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282320478806
  N      -3.680247     -3.616976      3.147231
  C      -3.360622     -4.369251      1.929960
  C      -2.646381     -5.657545      2.285609
  N      -3.409391     -6.403269      3.327308
  C      -4.674071     -6.969984      2.750310
  C      -5.814294     -6.676508      3.710532
  N      -5.704396     -5.297677      4.172288
  Mo     -3.839279     -4.792118      4.886515
  N      -2.506969     -6.127679      5.853378
  C      -1.672991     -6.935690      4.967802
  C      -2.590932     -7.501795      3.913074
  H      -1.210377     -7.765921      5.522426
  H      -0.847492     -6.350710      4.519243
  H      -3.285072     -8.204027      4.393044
  H      -2.044421     -8.035342      3.119025
  H      -6.791883     -6.880599      3.249863
  H      -5.736190     -7.339927      4.590704
  H      -4.852676     -6.490721      1.781707
  H      -4.546130     -8.046334      2.566968
  H      -2.696285     -3.781978      1.275302
  H      -4.277156     -4.572076      1.347906
  H      -1.648381     -5.437423      2.688743
  H      -2.518009     -6.286153      1.388796
  C      -4.120046     -2.345434      2.992036
  C      -4.341862     -1.785006      1.703106
  C      -4.760101     -0.480121      1.520549
  Cl     -4.961571      0.053756     -0.102168
  C      -4.977733      0.406825      2.621936
  C      -5.474692      1.791665      2.495089
  O      -6.096542      2.240362      1.539792
  C      -5.136536      2.822031      3.595108
  O      -4.223377      2.731575      4.387767
  C      -4.761298     -0.123431      3.884583
  C      -4.380795     -1.464650      4.117438
  C      -4.365703     -1.854995      5.471975
  O      -4.229557     -3.038139      5.923683
  C      -6.685071     -4.342204      3.962109
  C      -6.968245     -3.486966      5.053494
  C      -7.769194     -2.364318      4.933503
  Cl     -7.929824     -1.363750      6.338082
  C      -8.378508     -2.032981      3.697510
  C      -9.184084     -0.818511      3.460866
  O      -9.770443     -0.167874      4.318681
  C      -9.223312     -0.219786      2.039871
  O      -8.345961     -0.355867      1.213919
  C      -8.192136     -2.942456      2.652802
  C      -7.393487     -4.088386      2.740489
  C      -7.270555     -4.873522      1.496726
  O      -7.910081     -4.650350      0.477918
  C      -2.087375     -5.944881      7.129949
  C      -0.765369     -6.241387      7.552341
  C      -0.355202     -6.025733      8.858493
  Cl      1.310368     -6.309759      9.202184
  C      -1.242613     -5.535779      9.862786
  C      -0.862737     -5.345160     11.277840
  O       0.053251     -5.924252     11.849604
  C      -1.595186     -4.273671     12.112545
  O      -2.257131     -3.365185     11.657644
  C      -2.556222     -5.291573      9.463048
  C      -2.995629     -5.471774      8.143256
  C      -4.390002     -5.385387      7.867723
  O      -4.904017     -5.404358      6.721785
  H      -4.202085     -2.387111      0.809631
  H      -5.763367      3.739736      3.490733
  H      -4.939973      0.501088      4.758924
  H      -4.542617     -1.076229      6.229026
  H      -6.535194     -3.727693      6.020455
  H     -10.094427      0.463292      1.898057
  H      -8.667837     -2.762886      1.688582
  H      -6.530575     -5.699587      1.496250
  H      -0.023654     -6.592212      6.838066
  H      -1.359639     -4.373707     13.198838
  H      -3.288803     -4.970999     10.203371
  H      -5.082198     -5.350299      8.727716
  N      -1.732290     -3.659466      5.145746
  H      -1.566302     -3.431082      6.131405
  H      -1.769164     -2.773860      4.633353
  H      -0.895357     -4.149113      4.817091
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282384406385
  N      -3.681787     -3.622012      3.144600
  C      -3.354986     -4.375255      1.929721
  C      -2.647321     -5.665299      2.290967
  N      -3.416821     -6.405394      3.332027
  C      -4.684205     -6.967476      2.756336
  C      -5.821288     -6.675129      3.719947
  N      -5.709056     -5.297277      4.183376
  Mo     -3.841167     -4.791348      4.889633
  N      -2.508044     -6.129944      5.854949
  C      -1.679843     -6.942966      4.969010
  C      -2.603708     -7.507142      3.918496
  H      -1.219216     -7.774135      5.523908
  H      -0.853006     -6.362377      4.517181
  H      -3.300288     -8.204301      4.402449
  H      -2.062348     -8.045879      3.124479
  H      -6.799546     -6.878215      3.260657
  H      -5.742785     -7.340188      4.599129
  H      -4.865009     -6.484728      1.789773
  H      -4.559331     -8.043643      2.569385
  H      -2.684438     -3.790146      1.279311
  H      -4.267038     -4.575405      1.340103
  H      -1.650520     -5.447297      2.698180
  H      -2.516882     -6.296487      1.396238
  C      -4.125336     -2.352295      2.983780
  C      -4.341687     -1.795831      1.691919
  C      -4.763957     -0.493155      1.503310
  Cl     -4.960749      0.034185     -0.122106
  C      -4.990521      0.396315      2.601144
  C      -5.485193      1.781220      2.469072
  O      -6.102708      2.231058      1.511627
  C      -5.191795      2.802106      3.590572
  O      -4.296641      2.716807      4.404078
  C      -4.781446     -0.130564      3.866173
  C      -4.396694     -1.469505      4.104783
  C      -4.384834     -1.855550      5.460279
  O      -4.241903     -3.035949      5.917027
  C      -6.687118     -4.339240      3.971190
  C      -6.982058     -3.491364      5.065186
  C      -7.780804     -2.367283      4.943743
  Cl     -7.960609     -1.377522      6.353513
  C      -8.373609     -2.025644      3.702519
  C      -9.175779     -0.809562      3.464370
  O      -9.777743     -0.167831      4.318028
  C      -9.176188     -0.188764      2.052506
  O      -8.270337     -0.302853      1.254365
  C      -8.171426     -2.924293      2.651845
  C      -7.375481     -4.071849      2.740977
  C      -7.225798     -4.840046      1.489673
  O      -7.841999     -4.602209      0.459864
  C      -2.081944     -5.943972      7.128785
  C      -0.758602     -6.242433      7.545837
  C      -0.341796     -6.024876      8.849514
  Cl      1.325061     -6.310565      9.185601
  C      -1.223711     -5.531184      9.857022
  C      -0.837967     -5.338038     11.270094
  O       0.067701     -5.929255     11.845683
  C      -1.583814     -4.282271     12.113009
  O      -2.261447     -3.381698     11.665630
  C      -2.538655     -5.285430      9.462876
  C      -2.984282     -5.466798      8.145436
  C      -4.379895     -5.380042      7.875790
  O      -4.898524     -5.400663      6.732131
  H      -4.194284     -2.400093      0.801191
  H      -5.843555      3.703127      3.493471
  H      -4.966438      0.496040      4.737867
  H      -4.570201     -1.075312      6.213839
  H      -6.559121     -3.738606      6.035033
  H     -10.041774      0.498819      1.899125
  H      -8.629265     -2.732838      1.681198
  H      -6.494133     -5.673411      1.497745
  H      -0.020864     -6.596105      6.828863
  H      -1.367243     -4.402734     13.201172
  H      -3.267161     -4.961860     10.205959
  H      -5.068227     -5.343393      8.738871
  N      -1.740125     -3.659603      5.153302
  H      -1.585270     -3.416070      6.137133
  H      -1.767461     -2.782012      4.626735
  H      -0.901664     -4.158324      4.842839
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282516016323
  N      -3.674729     -3.621413      3.141177
  C      -3.335505     -4.372526      1.928217
  C      -2.636194     -5.665314      2.295046
  N      -3.415893     -6.402098      3.330842
  C      -4.682816     -6.958035      2.748688
  C      -5.822020     -6.669590      3.710894
  N      -5.710719     -5.294734      4.183258
  Mo     -3.842245     -4.788727      4.888264
  N      -2.510401     -6.130952      5.854308
  C      -1.685156     -6.948810      4.970160
  C      -2.610767     -7.508608      3.919227
  H      -1.229476     -7.782029      5.526134
  H      -0.854540     -6.372896      4.518970
  H      -3.311977     -8.201092      4.403256
  H      -2.071607     -8.051398      3.126447
  H      -6.798963     -6.869146      3.246731
  H      -5.747443     -7.340228      4.586289
  H      -4.860461     -6.469422      1.784485
  H      -4.559880     -8.033473      2.555891
  H      -2.655710     -3.787894      1.286928
  H      -4.240393     -4.568452      1.326445
  H      -1.642182     -5.450399      2.710606
  H      -2.500514     -6.297323      1.401725
  C      -4.116737     -2.351684      2.976569
  C      -4.317456     -1.793897      1.682601
  C      -4.733650     -0.489995      1.489820
  Cl     -4.912723      0.037052     -0.137728
  C      -4.969548      0.400182      2.585534
  C      -5.451783      1.789075      2.448324
  O      -6.032029      2.251869      1.473896
  C      -5.173324      2.805979      3.577549
  O      -4.290993      2.716940      4.404753
  C      -4.779732     -0.129389      3.852549
  C      -4.400320     -1.469281      4.094703
  C      -4.401177     -1.855579      5.450203
  O      -4.256665     -3.035392      5.909140
  C      -6.692977     -4.338975      3.976840
  C      -6.995723     -3.500003      5.075329
  C      -7.802749     -2.381135      4.959209
  Cl     -7.993911     -1.401230      6.374234
  C      -8.396059     -2.036462      3.718961
  C      -9.210153     -0.826912      3.487218
  O      -9.828123     -0.201839      4.341730
  C      -9.216584     -0.197794      2.079084
  O      -8.304960     -0.290017      1.284880
  C      -8.183826     -2.925961      2.662514
  C      -7.379483     -4.068133      2.746942
  C      -7.221511     -4.830963      1.493603
  O      -7.825781     -4.585245      0.458523
  C      -2.083174     -5.944384      7.127681
  C      -0.760034     -6.244773      7.544178
  C      -0.342138     -6.027359      8.847526
  Cl      1.324384     -6.315569      9.183062
  C      -1.222720     -5.532125      9.855601
  C      -0.835907     -5.340878     11.268779
  O       0.072988     -5.929956     11.841442
  C      -1.574069     -4.278828     12.110847
  O      -2.244131     -3.372972     11.662611
  C      -2.537544     -5.284551      9.462104
  C      -2.984041     -5.465617      8.144967
  C      -4.379909     -5.379694      7.875899
  O      -4.898335     -5.400893      6.732223
  H      -4.160870     -2.398195      0.793440
  H      -5.822764      3.707955      3.473586
  H      -4.972671      0.497001      4.722586
  H      -4.596505     -1.075715      6.201674
  H      -6.570541     -3.748834      6.043859
  H     -10.096119      0.471558      1.924242
  H      -8.641521     -2.732200      1.692309
  H      -6.493931     -5.668340      1.505913
  H      -0.023197     -6.599860      6.826890
  H      -1.347528     -4.392206     13.197757
  H      -3.265387     -4.960214     10.205496
  H      -5.067864     -5.344189      8.739394
  N      -1.750065     -3.656888      5.165538
  H      -1.608962     -3.401333      6.148449
  H      -1.766341     -2.785751      4.627791
  H      -0.909239     -4.163108      4.874232
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282620071947
  N      -3.657509     -3.630434      3.124717
  C      -3.295087     -4.381613      1.918205
  C      -2.608570     -5.676768      2.299305
  N      -3.407414     -6.404638      3.326348
  C      -4.671544     -6.949544      2.730004
  C      -5.817733     -6.664765      3.684739
  N      -5.707231     -5.295087      4.172835
  Mo     -3.839958     -4.788431      4.878672
  N      -2.513530     -6.134379      5.853948
  C      -1.691432     -6.961907      4.976283
  C      -2.617512     -7.517447      3.923542
  H      -1.244406     -7.796971      5.536662
  H      -0.853911     -6.394629      4.526437
  H      -3.327935     -8.200655      4.407328
  H      -2.079596     -8.069066      3.135999
  H      -6.790899     -6.857783      3.209563
  H      -5.753888     -7.344422      4.554093
  H      -4.838632     -6.452107      1.768512
  H      -4.552574     -8.024054      2.529019
  H      -2.600502     -3.798752      1.291245
  H      -4.186868     -4.574221      1.296271
  H      -1.620526     -5.464771      2.730307
  H      -2.461738     -6.313253      1.411072
  C      -4.101649     -2.362386      2.948774
  C      -4.281741     -1.808524      1.649626
  C      -4.699867     -0.506985      1.445534
  Cl     -4.858157      0.011678     -0.186723
  C      -4.958967      0.386060      2.533978
  C      -5.438778      1.774507      2.384228
  O      -5.971047      2.245341      1.386528
  C      -5.204221      2.790063      3.524813
  O      -4.337588      2.713909      4.369902
  C      -4.792336     -0.140365      3.805319
  C      -4.410366     -1.477499      4.058017
  C      -4.431478     -1.858387      5.414431
  O      -4.282072     -3.034356      5.881403
  C      -6.695739     -4.339800      3.989400
  C      -7.014638     -3.536592      5.109423
  C      -7.831702     -2.422356      5.019433
  Cl     -8.045326     -1.484891      6.459577
  C      -8.414787     -2.045076      3.784009
  C      -9.236840     -0.836585      3.577554
  O      -9.884049     -0.249333      4.436958
  C      -9.219021     -0.161962      2.190754
  O      -8.281460     -0.209883      1.422518
  C      -8.183474     -2.898280      2.702644
  C      -7.373094     -4.037367      2.761925
  C      -7.197229     -4.762567      1.489206
  O      -7.776645     -4.478300      0.449709
  C      -2.087845     -5.943990      7.127116
  C      -0.766610     -6.248402      7.547174
  C      -0.350107     -6.028205      8.850401
  Cl      1.314737     -6.320904      9.190202
  C      -1.230578     -5.526449      9.855556
  C      -0.846318     -5.335740     11.269589
  O       0.060761     -5.926147     11.843656
  C      -1.579060     -4.266868     12.108004
  O      -2.237621     -3.354434     11.656110
  C      -2.543537     -5.274540      9.458815
  C      -2.988341     -5.458097      8.141455
  C      -4.383743     -5.371979      7.869819
  O      -4.899585     -5.397815      6.725281
  H      -4.107724     -2.415072      0.765352
  H      -5.862777      3.683519      3.406148
  H      -5.004142      0.486951      4.670153
  H      -4.648975     -1.077198      6.158466
  H      -6.592497     -3.808594      6.073063
  H     -10.109589      0.490997      2.029238
  H      -8.631790     -2.677272      1.733622
  H      -6.480023     -5.608383      1.491847
  H      -0.029910     -6.608751      6.832285
  H      -1.346239     -4.373257     13.194274
  H      -3.271652     -4.945199     10.199741
  H      -5.072765     -5.333714      8.732434
  N      -1.762750     -3.653505      5.180006
  H      -1.644164     -3.382842      6.161837
  H      -1.763268     -2.790827      4.628532
  H      -0.918330     -4.168912      4.916818
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282750015803
  N      -3.638881     -3.636726      3.108421
  C      -3.258540     -4.388323      1.907631
  C      -2.586937     -5.687528      2.301302
  N      -3.401102     -6.404075      3.324040
  C      -4.665421     -6.939364      2.719484
  C      -5.818014     -6.652225      3.666611
  N      -5.704515     -5.286631      4.166508
  Mo     -3.836092     -4.783456      4.869296
  N      -2.511497     -6.132516      5.853561
  C      -1.696146     -6.971238      4.981328
  C      -2.625714     -7.522375      3.929916
  H      -1.256982     -7.808023      5.545575
  H      -0.852029     -6.414538      4.529973
  H      -3.345284     -8.194257      4.416083
  H      -2.091645     -8.084725      3.147311
  H      -6.787053     -6.835353      3.178747
  H      -5.768979     -7.339653      4.531055
  H      -4.823704     -6.438996      1.757989
  H      -4.552297     -8.014205      2.516076
  H      -2.549826     -3.808459      1.293747
  H      -4.138998     -4.575825      1.268403
  H      -1.602645     -5.479933      2.742892
  H      -2.434386     -6.330485      1.418906
  C      -4.083403     -2.370199      2.923153
  C      -4.246653     -1.820240      1.619825
  C      -4.662620     -0.519741      1.405843
  Cl     -4.808550     -0.011196     -0.230740
  C      -4.934372      0.378125      2.487528
  C      -5.405103      1.768526      2.327160
  O      -5.889805      2.250174      1.310596
  C      -5.220042      2.778435      3.481808
  O      -4.373488      2.712022      4.348057
  C      -4.788777     -0.145780      3.762370
  C      -4.409784     -1.482148      4.024706
  C      -4.448185     -1.856699      5.382526
  O      -4.295753     -3.028779      5.858905
  C      -6.700965     -4.334649      4.003263
  C      -7.036304     -3.560575      5.138076
  C      -7.869785     -2.456748      5.066298
  Cl     -8.111015     -1.553344      6.523601
  C      -8.450146     -2.061284      3.835664
  C      -9.290818     -0.862524      3.648314
  O      -9.959644     -0.306653      4.511666
  C      -9.252947     -0.146803      2.282625
  O      -8.287266     -0.143632      1.548021
  C      -8.195285     -2.882572      2.735227
  C      -7.369705     -4.011071      2.776999
  C      -7.164788     -4.704385      1.491501
  O      -7.729927     -4.403845      0.448786
  C      -2.088089     -5.941724      7.126778
  C      -0.769622     -6.254017      7.550637
  C      -0.354725     -6.033535      8.854143
  Cl      1.307696     -6.334336      9.198618
  C      -1.234656     -5.524639      9.856564
  C      -0.854174     -5.338191     11.272231
  O       0.047022     -5.935471     11.848419
  C      -1.582794     -4.265848     12.110238
  O      -2.232325     -3.347288     11.657765
  C      -2.544844     -5.264893      9.456268
  C      -2.988088     -5.448549      8.138217
  C      -4.382860     -5.361822      7.864349
  O      -4.897200     -5.394661      6.719140
  H      -4.061441     -2.430268      0.740252
  H      -5.889956      3.661629      3.350975
  H      -5.011138      0.484318      4.622437
  H      -4.680553     -1.072245      6.118755
  H      -6.612535     -3.844909      6.097618
  H     -10.154979      0.487231      2.110730
  H      -8.637078     -2.643755      1.767168
  H      -6.435777     -5.540280      1.489289
  H      -0.033832     -6.620275      6.837680
  H      -1.350349     -4.373333     13.196468
  H      -3.272849     -4.929804     10.194756
  H      -5.072308     -5.318807      8.726487
  N      -1.771913     -3.645736      5.185133
  H      -1.663235     -3.376316      6.168430
  H      -1.762976     -2.782692      4.634332
  H      -0.928308     -4.166556      4.930528
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.282916324588
  N      -3.621583     -3.644806      3.092902
  C      -3.228967     -4.397833      1.896747
  C      -2.569879     -5.700255      2.300316
  N      -3.396062     -6.404891      3.321860
  C      -4.661171     -6.932298      2.711847
  C      -5.820446     -6.638765      3.649234
  N      -5.698825     -5.277419      4.159968
  Mo     -3.831154     -4.779521      4.860076
  N      -2.508181     -6.130084      5.854566
  C      -1.699675     -6.978167      4.986380
  C      -2.633266     -7.526812      3.937035
  H      -1.265367     -7.815796      5.553281
  H      -0.851097     -6.430203      4.532236
  H      -3.361383     -8.187638      4.425676
  H      -2.102514     -8.099477      3.159594
  H      -6.784499     -6.806786      3.146057
  H      -5.791115     -7.334109      4.508501
  H      -4.810276     -6.432797      1.748316
  H      -4.554593     -8.008152      2.509633
  H      -2.510444     -3.820446      1.292078
  H      -4.102074     -4.582174      1.246639
  H      -1.587636     -5.496185      2.748097
  H      -2.415338     -6.350704      1.423987
  C      -4.068172     -2.380740      2.896554
  C      -4.219837     -1.838321      1.588508
  C      -4.635408     -0.539760      1.362585
  Cl     -4.777721     -0.047226     -0.279391
  C      -4.915413      0.366082      2.435367
  C      -5.378040      1.757556      2.261810
  O      -5.814137      2.247061      1.227152
  C      -5.244254      2.764670      3.425501
  O      -4.415907      2.712527      4.310480
  C      -4.788670     -0.152614      3.714328
  C      -4.412630     -1.487754      3.988441
  C      -4.469270     -1.854414      5.348024
  O      -4.311714     -3.021626      5.834448
  C      -6.703608     -4.328821      4.019142
  C      -7.061539     -3.592324      5.170587
  C      -7.911524     -2.499350      5.117870
  Cl     -8.191625     -1.641542      6.595486
  C      -8.480673     -2.077390      3.891395
  C      -9.337566     -0.886575      3.724633
  O     -10.040155     -0.372683      4.586574
  C      -9.273175     -0.123296      2.385708
  O      -8.275468     -0.063916      1.697156
  C      -8.195202     -2.858006      2.769060
  C      -7.354413     -3.975235      2.792114
  C      -7.106587     -4.625347      1.492268
  O      -7.656033     -4.308396      0.446133
  C      -2.087221     -5.939683      7.128061
  C      -0.771727     -6.260532      7.555882
  C      -0.358622     -6.040416      8.859800
  Cl      1.301076     -6.350126      9.209252
  C      -1.237975     -5.524246      9.859331
  C      -0.862155     -5.344132     11.277072
  O       0.031422     -5.951015     11.855164
  C      -1.585905     -4.268987     12.115895
  O      -2.228650     -3.345340     11.664131
  C      -2.544736     -5.254902      9.455109
  C      -2.986569     -5.438041      8.136152
  C      -4.380537     -5.347566      7.860614
  O      -4.894660     -5.388925      6.715388
  H      -4.027187     -2.453395      0.714122
  H      -5.926667      3.635927      3.280752
  H      -5.019440      0.482196      4.568606
  H      -4.717935     -1.066408      6.075254
  H      -6.642074     -3.894764      6.126609
  H     -10.185516      0.489736      2.195145
  H      -8.622964     -2.594071      1.800969
  H      -6.356932     -5.442945      1.485076
  H      -0.036997     -6.632540      6.844784
  H      -1.360935     -4.383460     13.202966
  H      -3.272298     -4.912936     10.190903
  H      -5.069386     -5.294913      8.722800
  N      -1.778723     -3.635678      5.188965
  H      -1.674114     -3.379731      6.176209
  H      -1.767809     -2.765806      4.649345
  H      -0.936181     -4.155807      4.929726
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.283134330600
  N      -3.603975     -3.653839      3.079845
  C      -3.209057     -4.411553      1.887258
  C      -2.558167     -5.715926      2.297217
  N      -3.390678     -6.409379      3.321314
  C      -4.657355     -6.932396      2.708587
  C      -5.825706     -6.622412      3.630508
  N      -5.689524     -5.264089      4.148421
  Mo     -3.824837     -4.778364      4.850683
  N      -2.502345     -6.127054      5.856443
  C      -1.699759     -6.983354      4.991939
  C      -2.636978     -7.532137      3.945944
  H      -1.268549     -7.820363      5.562142
  H      -0.848517     -6.442717      4.533867
  H      -3.372360     -8.182617      4.437604
  H      -2.109452     -8.114386      3.173327
  H      -6.782848     -6.768466      3.107502
  H      -5.824518     -7.322944      4.486184
  H      -4.794667     -6.442338      1.738480
  H      -4.557929     -8.010843      2.516701
  H      -2.486072     -3.837420      1.285079
  H      -4.081506     -4.595189      1.235959
  H      -1.574653     -5.515642      2.743988
  H      -2.408166     -6.373712      1.425710
  C      -4.051979     -2.392298      2.873905
  C      -4.203548     -1.859939      1.561856
  C      -4.620590     -0.563741      1.325261
  Cl     -4.778268     -0.092919     -0.322246
  C      -4.897003      0.352474      2.389751
  C      -5.352030      1.744597      2.205204
  O      -5.757435      2.237573      1.159606
  C      -5.261113      2.749870      3.373513
  O      -4.444507      2.712975      4.270495
  C      -4.778469     -0.159050      3.672653
  C      -4.406299     -1.493207      3.957933
  C      -4.476755     -1.851727      5.319486
  O      -4.317661     -3.015186      5.814059
  C      -6.701585     -4.317632      4.027519
  C      -7.082924     -3.621253      5.194449
  C      -7.951813     -2.541549      5.159919
  Cl     -8.273856     -1.734286      6.657132
  C      -8.510353     -2.093280      3.938699
  C      -9.388496     -0.913581      3.795421
  O     -10.113295     -0.440068      4.661374
  C      -9.309386     -0.101726      2.485766
  O      -8.291210      0.006075      1.833687
  C      -8.191756     -2.830041      2.795317
  C      -7.331390     -3.932112      2.799893
  C      -7.031913     -4.532226      1.487555
  O      -7.575359     -4.210668      0.439961
  C      -2.085410     -5.938627      7.130975
  C      -0.773155     -6.267339      7.563894
  C      -0.363315     -6.047333      8.868635
  Cl      1.293339     -6.366069      9.224534
  C      -1.243179     -5.523459      9.863879
  C      -0.872966     -5.345871     11.283280
  O       0.012182     -5.961249     11.865657
  C      -1.593915     -4.267611     12.120257
  O      -2.232306     -3.341662     11.667032
  C      -2.546221     -5.245373      9.454473
  C      -2.985689     -5.429067      8.134330
  C      -4.378655     -5.333738      7.856211
  O      -4.892640     -5.384886      6.711049
  H      -4.013998     -2.481498      0.691434
  H      -5.956731      3.608842      3.219306
  H      -5.010111      0.482283      4.521780
  H      -4.735797     -1.060319      6.039421
  H      -6.669017     -3.942479      6.146842
  H     -10.227794      0.498664      2.286761
  H      -8.604774     -2.540412      1.828086
  H      -6.241962     -5.311301      1.474736
  H      -0.038833     -6.644679      6.855266
  H      -1.380361     -4.388512     13.208937
  H      -3.273898     -4.896391     10.186912
  H      -5.067283     -5.267752      8.717768
  N      -1.778551     -3.628778      5.188055
  H      -1.670105     -3.392674      6.179759
  H      -1.769946     -2.749147      4.664760
  H      -0.938003     -4.144764      4.914141
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.283345160941
  N      -3.584921     -3.664511      3.069678
  C      -3.176278     -4.426465      1.883751
  C      -2.539292     -5.734252      2.302770
  N      -3.388307     -6.416835      3.321159
  C      -4.655613     -6.929478      2.698362
  C      -5.833293     -6.604430      3.603248
  N      -5.680030     -5.252424      4.134939
  Mo     -3.820152     -4.781691      4.843276
  N      -2.502462     -6.131299      5.858720
  C      -1.707168     -6.998283      4.998280
  C      -2.649341     -7.544225      3.954661
  H      -1.283194     -7.836073      5.572711
  H      -0.851461     -6.467138      4.537544
  H      -3.394164     -8.182402      4.448260
  H      -2.127018     -8.137153      3.186542
  H      -6.782244     -6.723819      3.058757
  H      -5.863354     -7.312423      4.452240
  H      -4.778055     -6.443699      1.724102
  H      -4.564833     -8.009611      2.512025
  H      -2.442867     -3.855683      1.291239
  H      -4.041108     -4.607718      1.222509
  H      -1.557453     -5.542053      2.756729
  H      -2.388811     -6.396264      1.434489
  C      -4.038019     -2.406815      2.851776
  C      -4.182801     -1.883691      1.535176
  C      -4.609831     -0.592913      1.286288
  Cl     -4.771220     -0.141808     -0.366868
  C      -4.900567      0.329255      2.341522
  C      -5.356352      1.718665      2.144792
  O      -5.720456      2.216305      1.085975
  C      -5.320531      2.720815      3.317641
  O      -4.520599      2.704486      4.230522
  C      -4.793292     -0.175167      3.628407
  C      -4.413826     -1.504262      3.926224
  C      -4.499350     -1.855585      5.288720
  O      -4.334845     -3.014582      5.790765
  C      -6.695009     -4.302950      4.035633
  C      -7.101241     -3.651138      5.218194
  C      -7.983698     -2.580741      5.202215
  Cl     -8.345546     -1.828805      6.718629
  C      -8.522872     -2.097076      3.985954
  C      -9.417520     -0.925931      3.866536
  O     -10.171672     -0.499536      4.731318
  C      -9.314105     -0.058861      2.594323
  O      -8.275464      0.096772      1.984777
  C      -8.169825     -2.785501      2.822808
  C      -7.296970     -3.877060      2.808999
  C      -6.947225     -4.424619      1.486899
  O      -7.468186     -4.081599      0.434994
  C      -2.086205     -5.942568      7.133311
  C      -0.776413     -6.278265      7.568955
  C      -0.366604     -6.055651      8.873097
  Cl      1.287642     -6.383962      9.232078
  C      -1.244168     -5.521380      9.864877
  C      -0.874543     -5.339316     11.283705
  O       0.004720     -5.959079     11.870616
  C      -1.590576     -4.254024     12.115234
  O      -2.225196     -3.327623     11.657558
  C      -2.544873     -5.236453      9.452953
  C      -2.984697     -5.423473      8.133196
  C      -4.377299     -5.322541      7.854465
  O      -4.891914     -5.381174      6.710179
  H      -3.985194     -2.508893      0.669187
  H      -6.031981      3.563888      3.148945
  H      -5.038351      0.469465      4.471302
  H      -4.776152     -1.063640      6.001415
  H      -6.697768     -3.997396      6.166279
  H     -10.236177      0.532336      2.386183
  H      -8.562243     -2.463596      1.857205
  H      -6.135351     -5.181924      1.473478
  H      -0.043983     -6.662577      6.862179
  H      -1.384483     -4.375058     13.205378
  H      -3.270903     -4.879665     10.183313
  H      -5.064992     -5.244195      8.715895
  N      -1.780849     -3.630094      5.199536
  H      -1.678521     -3.400167      6.193331
  H      -1.766725     -2.747734      4.680985
  H      -0.939463     -4.146231      4.927993
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.283603272001
  N      -3.557363     -3.669696      3.065505
  C      -3.129314     -4.435582      1.887999
  C      -2.513921     -5.749948      2.315375
  N      -3.386323     -6.423767      3.320928
  C      -4.654144     -6.921850      2.684032
  C      -5.839375     -6.579809      3.572672
  N      -5.666250     -5.235152      4.118371
  Mo     -3.812127     -4.785867      4.837646
  N      -2.505959     -6.139624      5.860857
  C      -1.718755     -7.019380      5.004761
  C      -2.665326     -7.558881      3.961199
  H      -1.306750     -7.859732      5.584041
  H      -0.856586     -6.499514      4.543982
  H      -3.420473     -8.185075      4.454454
  H      -2.148897     -8.161507      3.196558
  H      -6.780174     -6.670025      3.008799
  H      -5.900475     -7.293738      4.414741
  H      -4.760507     -6.439178      1.706045
  H      -4.573272     -8.003476      2.502988
  H      -2.379839     -3.869957      1.310836
  H      -3.981466     -4.610215      1.210143
  H      -1.535375     -5.573001      2.782003
  H      -2.361093     -6.411263      1.446709
  C      -4.013395     -2.415622      2.836305
  C      -4.146179     -1.900203      1.515582
  C      -4.590352     -0.617685      1.254304
  Cl     -4.746395     -0.182592     -0.404227
  C      -4.909318      0.305155      2.300603
  C      -5.383159      1.685490      2.090915
  O      -5.721758      2.179469      1.021518
  C      -5.412334      2.684682      3.265212
  O      -4.632186      2.696994      4.195459
  C      -4.808306     -0.191211      3.591633
  C      -4.412088     -1.511853      3.902081
  C      -4.508632     -1.857902      5.265273
  O      -4.341389     -3.013860      5.772693
  C      -6.682364     -4.280301      4.037592
  C      -7.101904     -3.662208      5.232261
  C      -7.992770     -2.597460      5.233300
  Cl     -8.372534     -1.887297      6.764841
  C      -8.521295     -2.085657      4.023581
  C      -9.430469     -0.921884      3.929229
  O     -10.200531     -0.536082      4.798700
  C      -9.329436     -0.014388      2.685753
  O      -8.290431      0.175111      2.086701
  C      -8.150363     -2.740089      2.846426
  C      -7.270287     -3.825673      2.816351
  C      -6.897092     -4.341751      1.488882
  O      -7.405044     -3.982695      0.436327
  C      -2.089564     -5.951342      7.135708
  C      -0.783010     -6.295705      7.574157
  C      -0.373036     -6.071224      8.877891
  Cl      1.277823     -6.413624      9.240301
  C      -1.247259     -5.525067      9.866005
  C      -0.876375     -5.335262     11.283313
  O      -0.001740     -5.956706     11.875593
  C      -1.585880     -4.239758     12.106161
  O      -2.215088     -3.313079     11.641390
  C      -2.545630     -5.232538      9.451531
  C      -2.985470     -5.422254      8.132291
  C      -4.377551     -5.312002      7.852166
  O      -4.892092     -5.373230      6.708546
  H      -3.932969     -2.526488      0.653998
  H      -6.149685      3.502099      3.081925
  H      -5.075395      0.453689      4.427679
  H      -4.800157     -1.066711      5.972833
  H      -6.703844     -4.028655      6.174881
  H     -10.258989      0.568560      2.487648
  H      -8.532699     -2.395141      1.884912
  H      -6.078231     -5.092822      1.474156
  H      -0.052803     -6.688446      6.869740
  H      -1.384470     -4.355996     13.197775
  H      -3.269653     -4.868144     10.180159
  H      -5.065144     -5.222436      8.712758
  N      -1.771025     -3.639640      5.214756
  H      -1.672664     -3.412461      6.209621
  H      -1.751157     -2.755770      4.698672
  H      -0.928169     -4.155356      4.946538
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.283888354568
  N      -3.534048     -3.672875      3.059902
  C      -3.088011     -4.441686      1.891106
  C      -2.493145     -5.761681      2.328255
  N      -3.385467     -6.427460      3.321807
  C      -4.652078     -6.909540      2.670388
  C      -5.842456     -6.558682      3.548916
  N      -5.658718     -5.220713      4.108310
  Mo     -3.806771     -4.786759      4.832769
  N      -2.510226     -6.145109      5.861449
  C      -1.731910     -7.039746      5.011608
  C      -2.682001     -7.570832      3.967025
  H      -1.334877     -7.883302      5.596730
  H      -0.860852     -6.533766      4.552720
  H      -3.446232     -8.185950      4.460273
  H      -2.171849     -8.182571      3.205407
  H      -6.777167     -6.630410      2.972378
  H      -5.924160     -7.278264      4.384236
  H      -4.744407     -6.423414      1.692297
  H      -4.579465     -7.991501      2.488404
  H      -2.322563     -3.881939      1.328941
  H      -3.926238     -4.609603      1.194399
  H      -1.518847     -5.597973      2.807562
  H      -2.336254     -6.422600      1.459858
  C      -3.991589     -2.421529      2.822326
  C      -4.103877     -1.908302      1.498923
  C      -4.559350     -0.631902      1.228070
  Cl     -4.691873     -0.200603     -0.433576
  C      -4.910401      0.287422      2.267449
  C      -5.401663      1.659326      2.045960
  O      -5.703927      2.153719      0.965713
  C      -5.489711      2.655491      3.219414
  O      -4.732770      2.692193      4.168130
  C      -4.820119     -0.204592      3.561139
  C      -4.410734     -1.518488      3.881067
  C      -4.514395     -1.859883      5.244735
  O      -4.343786     -3.012330      5.758935
  C      -6.675557     -4.262958      4.042730
  C      -7.103226     -3.668459      5.245979
  C      -8.001094     -2.609231      5.260873
  Cl     -8.390198     -1.928882      6.803191
  C      -8.526318     -2.079533      4.056898
  C      -9.448180     -0.924315      3.980620
  O     -10.232331     -0.570929      4.851303
  C      -9.351479      0.012073      2.759414
  O      -8.313591      0.232330      2.169194
  C      -8.142099     -2.707897      2.870085
  C      -7.255900     -3.788068      2.826911
  C      -6.866770     -4.279005      1.494814
  O      -7.364677     -3.905002      0.442891
  C      -2.093153     -5.956553      7.135926
  C      -0.789955     -6.310141      7.576497
  C      -0.379410     -6.085197      8.879966
  Cl      1.267926     -6.441819      9.245355
  C      -1.249840     -5.528719      9.865637
  C      -0.877288     -5.334713     11.281839
  O      -0.006141     -5.957793     11.877478
  C      -1.580263     -4.230702     12.098743
  O      -2.199984     -3.300094     11.629120
  C      -2.546153     -5.228604      9.449413
  C      -2.985970     -5.419304      8.130645
  C      -4.377704     -5.303776      7.849312
  O      -4.891596     -5.366395      6.705943
  H      -3.867311     -2.532852      0.642194
  H      -6.245106      3.451588      3.016762
  H      -5.107783      0.438946      4.391236
  H      -4.815502     -1.067785      5.947313
  H      -6.706732     -4.048607      6.183769
  H     -10.290728      0.582445      2.569287
  H      -8.518689     -2.345674      1.912645
  H      -6.043016     -5.025306      1.477699
  H      -0.062389     -6.711455      6.874122
  H      -1.375374     -4.340008     13.190413
  H      -3.268294     -4.858569     10.176994
  H      -5.065637     -5.209672      8.709231
  N      -1.765115     -3.645200      5.225077
  H      -1.669719     -3.416418      6.219897
  H      -1.740286     -2.761469      4.708656
  H      -0.921131     -4.161689      4.961948
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.284214337985
  N      -3.504454     -3.675571      3.058947
  C      -3.040421     -4.447598      1.900442
  C      -2.473010     -5.775845      2.347725
  N      -3.388673     -6.432269      3.326048
  C      -4.653333     -6.890758      2.656156
  C      -5.847535     -6.531436      3.526013
  N      -5.652271     -5.202095      4.102477
  Mo     -3.800774     -4.789109      4.831862
  N      -2.519074     -6.156383      5.863002
  C      -1.754319     -7.072422      5.022182
  C      -2.708600     -7.588176      3.974203
  H      -1.380971     -7.921573      5.614911
  H      -0.869193     -6.587441      4.568346
  H      -3.484354     -8.190045      4.466023
  H      -2.207292     -8.209955      3.214922
  H      -6.776824     -6.584101      2.938483
  H      -5.949789     -7.258021      4.352774
  H      -4.728132     -6.395613      1.680916
  H      -4.592345     -7.972494      2.468848
  H      -2.254963     -3.897518      1.355825
  H      -3.861758     -4.604589      1.180270
  H      -1.503841     -5.630610      2.842055
  H      -2.312014     -6.434865      1.478396
  C      -3.963775     -2.427345      2.813209
  C      -4.047440     -1.913944      1.487896
  C      -4.522055     -0.647241      1.206073
  Cl     -4.614802     -0.213514     -0.457325
  C      -4.926025      0.260681      2.237173
  C      -5.458267      1.614730      2.000845
  O      -5.727889      2.104595      0.909903
  C      -5.642890      2.600316      3.171631
  O      -4.928032      2.673205      4.150417
  C      -4.845205     -0.225980      3.533644
  C      -4.409813     -1.528369      3.864239
  C      -4.514905     -1.864326      5.229015
  O      -4.337189     -3.012051      5.752042
  C      -6.665066     -4.237635      4.046751
  C      -7.101868     -3.662667      5.256130
  C      -8.001380     -2.605090      5.281960
  Cl     -8.397728     -1.950020      6.832934
  C      -8.518362     -2.056880      4.082087
  C      -9.444223     -0.904618      4.020657
  O     -10.245120     -0.580583      4.887803
  C      -9.347307      0.057094      2.821185
  O      -8.312942      0.298506      2.233952
  C      -8.120524     -2.662178      2.888120
  C      -7.232299     -3.740687      2.834643
  C      -6.822308     -4.204042      1.498811
  O      -7.306628     -3.813215      0.446851
  C      -2.099069     -5.967927      7.136412
  C      -0.800042     -6.334226      7.577729
  C      -0.386566     -6.108771      8.880305
  Cl      1.256368     -6.484218      9.247139
  C      -1.249851     -5.538648      9.864402
  C      -0.871771     -5.339988     11.278501
  O       0.001422     -5.960300     11.873761
  C      -1.556299     -4.217678     12.086500
  O      -2.160332     -3.280391     11.609819
  C      -2.544255     -5.228604      9.448084
  C      -2.985803     -5.420113      8.130613
  C      -4.377402     -5.297975      7.849119
  O      -4.890921     -5.358569      6.705942
  H      -3.772461     -2.532703      0.638599
  H      -6.431406      3.355533      2.940660
  H      -5.163937      0.412462      4.356093
  H      -4.824173     -1.070404      5.926085
  H      -6.711340     -4.057548      6.190400
  H     -10.294339      0.619333      2.643253
  H      -8.485840     -2.279558      1.934029
  H      -5.991789     -4.943240      1.481081
  H      -0.077168     -6.747305      6.877227
  H      -1.337186     -4.311951     13.176757
  H      -3.262709     -4.851344     10.175407
  H      -5.065244     -5.201687      8.708908
  N      -1.753628     -3.656345      5.238885
  H      -1.658284     -3.422694      6.232669
  H      -1.725467     -2.773655      4.720484
  H      -0.908231     -4.173004      4.980705
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.284566823299
  N      -3.475957     -3.679311      3.053902
  C      -2.996398     -4.454170      1.904496
  C      -2.454139     -5.790000      2.361135
  N      -3.390420     -6.434819      3.327881
  C      -4.653323     -6.872173      2.642801
  C      -5.850731     -6.506198      3.505260
  N      -5.646090     -5.184919      4.097690
  Mo     -3.793836     -4.788561      4.828571
  N      -2.525624     -6.164368      5.862963
  C      -1.774512     -7.100157      5.031112
  C      -2.733118     -7.601568      3.980062
  H      -1.422221     -7.953821      5.630381
  H      -0.876645     -6.635465      4.581201
  H      -3.520389     -8.189771      4.470347
  H      -2.239792     -8.233283      3.223808
  H      -6.774960     -6.542960      2.908224
  H      -5.970757     -7.239880      4.323362
  H      -4.712542     -6.368442      1.670987
  H      -4.603886     -7.953447      2.449044
  H      -2.193581     -3.913231      1.375696
  H      -3.802490     -4.601132      1.164317
  H      -1.489840     -5.659239      2.868440
  H      -2.289682     -6.450462      1.493459
  C      -3.936305     -2.433044      2.800287
  C      -3.996623     -1.919352      1.473714
  C      -4.484109     -0.659750      1.182379
  Cl     -4.549202     -0.225762     -0.481679
  C      -4.927082      0.240181      2.205003
  C      -5.488578      1.580325      1.954432
  O      -5.714236      2.073441      0.855087
  C      -5.759559      2.552901      3.119110
  O      -5.087655      2.653623      4.125571
  C      -4.858455     -0.242792      3.503302
  C      -4.406232     -1.536880      3.843160
  C      -4.516983     -1.867084      5.208874
  O      -4.332119     -3.009612      5.741238
  C      -6.657484     -4.217427      4.055680
  C      -7.105074     -3.665194      5.271464
  C      -8.010870     -2.613216      5.309148
  Cl     -8.421707     -1.986700      6.867850
  C      -8.522718     -2.048121      4.114564
  C      -9.457009     -0.902748      4.066176
  O     -10.272548     -0.605398      4.929379
  C      -9.351918      0.087834      2.892063
  O      -8.313689      0.352269      2.321774
  C      -8.109523     -2.627133      2.913222
  C      -7.214622     -3.699372      2.848412
  C      -6.783159     -4.132568      1.509246
  O      -7.257633     -3.727139      0.458421
  C      -2.103231     -5.975111      7.135415
  C      -0.807953     -6.352615      7.577714
  C      -0.391322     -6.124939      8.879036
  Cl      1.248217     -6.514540      9.246287
  C      -1.248159     -5.541746      9.861345
  C      -0.866543     -5.338693     11.273943
  O       0.000343     -5.963779     11.873114
  C      -1.546335     -4.210393     12.078224
  O      -2.142840     -3.269959     11.598322
  C      -2.540467     -5.222604      9.444729
  C      -2.984078     -5.415823      8.128559
  C      -4.375390     -5.287959      7.846994
  O      -4.888495     -5.348808      6.703802
  H      -3.691876     -2.533746      0.631612
  H      -6.569187      3.274886      2.857321
  H      -5.200590      0.392161      4.318821
  H      -4.836043     -1.070645      5.898766
  H      -6.718026     -4.073649      6.201546
  H     -10.302965      0.645633      2.720194
  H      -8.467400     -2.226386      1.963564
  H      -5.942840     -4.860550      1.490522
  H      -0.089519     -6.776532      6.879013
  H      -1.325584     -4.301028     13.168436
  H      -3.255149     -4.836568     10.171170
  H      -5.062620     -5.188294      8.706909
  N      -1.745557     -3.661271      5.248187
  H      -1.651238     -3.425555      6.241675
  H      -1.715543     -2.778610      4.729737
  H      -0.899289     -4.178047      4.993071
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.284962818471
  N      -3.438324     -3.683129      3.052338
  C      -2.950539     -4.458978      1.909155
  C      -2.438674     -5.806466      2.372181
  N      -3.395740     -6.434901      3.330168
  C      -4.657559     -6.844345      2.630608
  C      -5.854432     -6.478210      3.491941
  N      -5.642634     -5.165895      4.102251
  Mo     -3.783855     -4.785813      4.829625
  N      -2.537312     -6.178272      5.861840
  C      -1.805718     -7.139677      5.042866
  C      -2.769026     -7.616774      3.984451
  H      -1.482126     -8.000154      5.648806
  H      -0.889667     -6.703752      4.599792
  H      -3.572690     -8.188091      4.468515
  H      -2.284360     -8.258296      3.230954
  H      -6.777752     -6.505274      2.892288
  H      -5.984141     -7.222994      4.299066
  H      -4.700853     -6.322133      1.668723
  H      -4.624635     -7.923401      2.419488
  H      -2.129253     -3.931703      1.394543
  H      -3.744141     -4.588894      1.150649
  H      -1.478505     -5.690413      2.891635
  H      -2.273395     -6.472274      1.508890
  C      -3.896839     -2.435977      2.793371
  C      -3.932333     -1.917314      1.467427
  C      -4.431641     -0.663584      1.169590
  Cl     -4.467464     -0.224130     -0.492242
  C      -4.915624      0.224484      2.184547
  C      -5.517366      1.546928      1.920277
  O      -5.688454      2.049682      0.815994
  C      -5.920330      2.485080      3.075194
  O      -5.327398      2.607682      4.127947
  C      -4.861905     -0.258078      3.482663
  C      -4.392392     -1.545134      3.828135
  C      -4.509544     -1.869972      5.195153
  O      -4.313321     -3.005974      5.738724
  C      -6.650442     -4.196732      4.067248
  C      -7.110770     -3.660333      5.285440
  C      -8.022579     -2.614318      5.329598
  Cl     -8.456174     -2.007555      6.889929
  C      -8.530462     -2.039960      4.137991
  C      -9.469147     -0.899620      4.092809
  O     -10.297057     -0.614776      4.948661
  C      -9.340817      0.116293      2.942400
  O      -8.291251      0.388324      2.396326
  C      -8.102702     -2.599456      2.932804
  C      -7.199437     -3.663960      2.861581
  C      -6.747602     -4.069806      1.519898
  O      -7.220505     -3.657872      0.470675
  C      -2.109481     -5.986376      7.132573
  C      -0.817912     -6.377371      7.573460
  C      -0.392660     -6.142378      8.871124
  Cl      1.244833     -6.544027      9.233058
  C      -1.238527     -5.540919      9.852554
  C      -0.850064     -5.330693     11.262608
  O       0.006113     -5.964840     11.867017
  C      -1.527183     -4.198412     12.065579
  O      -2.121678     -3.257652     11.583871
  C      -2.529236     -5.211605      9.438841
  C      -2.979651     -5.409351      8.125822
  C      -4.370754     -5.273912      7.846651
  O      -4.883858     -5.332815      6.702855
  H      -3.592951     -2.524272      0.633532
  H      -6.751450      3.161406      2.764752
  H      -5.225138      0.372666      4.292228
  H      -4.840272     -1.069198      5.874618
  H      -6.728022     -4.077956      6.213839
  H     -10.286588      0.684776      2.776451
  H      -8.457179     -2.187795      1.986214
  H      -5.893262     -4.779749      1.501017
  H      -0.107089     -6.816322      6.876099
  H      -1.311861     -4.290786     13.156722
  H      -3.236584     -4.810556     10.164570
  H      -5.055349     -5.171493      8.708219
  N      -1.732101     -3.665338      5.256484
  H      -1.636474     -3.426561      6.249285
  H      -1.707431     -2.783204      4.737334
  H      -0.885012     -4.180618      5.000754
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7683.271683009674
  N      -3.414425     -3.686392      3.049559
  C      -2.908391     -4.465007      1.916314
  C      -2.419462     -5.818012      2.386998
  N      -3.397493     -6.435154      3.331612
  C      -4.657535     -6.824389      2.616804
  C      -5.858310     -6.451650      3.469965
  N      -5.636009     -5.148512      4.096804
  Mo     -3.778429     -4.784749      4.827568
  N      -2.543105     -6.184424      5.862482
  C      -1.824877     -7.161347      5.049400
  C      -2.792720     -7.626263      3.989173
  H      -1.518770     -8.024663      5.660392
  H      -0.899920     -6.742813      4.608601
  H      -3.606907     -8.184122      4.471357
  H      -2.316177     -8.276407      3.237850
  H      -6.774807     -6.459071      2.859419
  H      -6.007996     -7.203084      4.267373
  H      -4.686377     -6.294399      1.658243
  H      -4.634529     -7.902213      2.398388
  H      -2.071686     -3.944616      1.419423
  H      -3.685507     -4.587536      1.139841
  H      -1.465230     -5.715324      2.919546
  H      -2.250474     -6.484912      1.525195
  C      -3.875868     -2.442686      2.781692
  C      -3.890860     -1.925442      1.454890
  C      -4.403180     -0.679932      1.145231
  Cl     -4.414319     -0.244848     -0.518307
  C      -4.922164      0.201335      2.149064
  C      -5.543109      1.511374      1.869492
  O      -5.667238      2.024977      0.763701
  C      -6.026869      2.428258      3.009706
  O      -5.480937      2.571414      4.085145
  C      -4.880669     -0.276660      3.449597
  C      -4.395798     -1.554494      3.806970
  C      -4.521655     -1.873148      5.174778
  O      -4.317311     -3.003258      5.727554
  C      -6.643728     -4.176715      4.076646
  C      -7.117061     -3.667003      5.300695
  C      -8.035610     -2.626890      5.355881
  Cl     -8.488055     -2.054008      6.923284
  C      -8.533175     -2.030904      4.170253
  C      -9.480342     -0.896924      4.138480
  O     -10.326722     -0.642957      4.985805
  C      -9.343397      0.148962      3.016725
  O      -8.288951      0.444902      2.492889
  C      -8.086410     -2.560102      2.958385
  C      -7.177446     -3.618781      2.876671
  C      -6.698495     -3.991781      1.535144
  O      -7.156564     -3.563384      0.486188
  C      -2.112764     -5.992675      7.132453
  C      -0.824959     -6.394908      7.573969
  C      -0.396797     -6.159614      8.870565
  Cl      1.236614     -6.577024      9.233680
  C      -1.236336     -5.547125      9.850440
  C      -0.844425     -5.335370     11.259191
  O       0.009184     -5.972411     11.864230
  C      -1.509882     -4.193305     12.057968
  O      -2.094674     -3.248174     11.573034
  C      -2.524767     -5.208399      9.436719
  C      -2.977535     -5.406422      8.124745
  C      -4.368472     -5.265067      7.846284
  O      -4.882135     -5.325063      6.703239
  H      -3.525915     -2.528308      0.628855
  H      -6.867657      3.075960      2.666055
  H      -5.265634      0.351605      4.250921
  H      -4.866569     -1.071937      5.846639
  H      -6.740308     -4.100480      6.224167
  H     -10.292932      0.711209      2.850601
  H      -8.428769     -2.127129      2.016817
  H      -5.834524     -4.690969      1.518893
  H      -0.119005     -6.843709      6.877923
  H      -1.290773     -4.281312     13.148697
  H      -3.228540     -4.800834     10.162178
  H      -5.052153     -5.158032      8.708085
  N      -1.727320     -3.668474      5.270876
  H      -1.634978     -3.429456      6.263931
  H      -1.699415     -2.786152      4.752071
  H      -0.879195     -4.183937      5.018950
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285155888779
  N      -3.391820     -3.689593      3.048568
  C      -2.866100     -4.470665      1.925776
  C      -2.399907     -5.828815      2.403110
  N      -3.399852     -6.434039      3.333184
  C      -4.658424     -6.801867      2.602651
  C      -5.862874     -6.423665      3.448306
  N      -5.629582     -5.130665      4.092632
  Mo     -3.773380     -4.783331      4.827035
  N      -2.549073     -6.190557      5.863430
  C      -1.845082     -7.182225      5.055165
  C      -2.818048     -7.634505      3.993286
  H      -1.556093     -8.048128      5.670762
  H      -0.912001     -6.781067      4.616024
  H      -3.643173     -8.178432      4.472686
  H      -2.349934     -8.292657      3.243551
  H      -6.772092     -6.409999      2.827338
  H      -6.032530     -7.182145      4.234951
  H      -4.673339     -6.262334      1.648486
  H      -4.645271     -7.877719      2.374272
  H      -2.014344     -3.956457      1.448037
  H      -3.625994     -4.586185      1.131993
  H      -1.452239     -5.739264      2.949165
  H      -2.227118     -6.497037      1.543045
  C      -3.857425     -2.450131      2.771360
  C      -3.852807     -1.934730      1.443943
  C      -4.378984     -0.698398      1.121328
  Cl     -4.365484     -0.269602     -0.544393
  C      -4.932688      0.175883      2.112804
  C      -5.570457      1.473759      1.817558
  O      -5.641649      2.003365      0.714279
  C      -6.139686      2.363653      2.938582
  O      -5.648222      2.523618      4.037757
  C      -4.903587     -0.297283      3.415969
  C      -4.403063     -1.565138      3.786372
  C      -4.538851     -1.877225      5.155004
  O      -4.324259     -3.000487      5.717574
  C      -6.637274     -4.156227      4.086817
  C      -7.124805     -3.673935      5.315635
  C      -8.050040     -2.639638      5.380403
  Cl     -8.524350     -2.101864      6.953373
  C      -8.534319     -2.020429      4.200958
  C      -9.488760     -0.891670      4.181194
  O     -10.355217     -0.668159      5.016430
  C      -9.339972      0.184060      3.089576
  O      -8.279152      0.500796      2.591275
  C      -8.066633     -2.518402      2.983631
  C      -7.152631     -3.571681      2.892770
  C      -6.642792     -3.910622      1.553954
  O      -7.084345     -3.466421      0.504824
  C      -2.115498     -5.998984      7.132553
  C      -0.831452     -6.412987      7.574025
  C      -0.399647     -6.177725      8.869279
  Cl      1.229395     -6.611902      9.233142
  C      -1.232213     -5.554506      9.847950
  C      -0.836354     -5.342463     11.255345
  O       0.015774     -5.982539     11.859471
  C      -1.487353     -4.189738     12.050371
  O      -2.062336     -3.240045     11.562760
  C      -2.518371     -5.205941      9.434971
  C      -2.974412     -5.403833      8.124205
  C      -4.365325     -5.256439      7.847372
  O      -4.880244     -5.317798      6.705530
  H      -3.462649     -2.533054      0.626082
  H      -6.983938      2.985271      2.557272
  H      -5.309845      0.328859      4.208384
  H      -4.900848     -1.076609      5.818460
  H      -6.755721     -4.123880      6.234063
  H     -10.291002      0.742639      2.920030
  H      -8.394208     -2.063038      2.047429
  H      -5.767603     -4.597254      1.542954
  H      -0.131191     -6.871964      6.878912
  H      -1.264560     -4.274378     13.140602
  H      -3.218194     -4.792351     10.160672
  H      -5.047646     -5.144423      8.709693
  N      -1.723191     -3.670834      5.287827
  H      -1.634430     -3.432692      6.280929
  H      -1.692871     -2.788410      4.769486
  H      -0.874050     -4.185987      5.038842
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285000504848
  N      -3.424988     -3.678915      3.057032
  C      -2.915848     -4.451359      1.918810
  C      -2.421951     -5.805722      2.382657
  N      -3.400936     -6.423284      3.327127
  C      -4.662424     -6.813703      2.613107
  C      -5.859149     -6.462226      3.477931
  N      -5.646579     -5.156753      4.102833
  Mo     -3.784295     -4.775448      4.831948
  N      -2.546575     -6.178029      5.860732
  C      -1.833597     -7.155389      5.044894
  C      -2.802549     -7.616521      3.984308
  H      -1.526091     -8.018504      5.654993
  H      -0.910138     -6.738684      4.599159
  H      -3.622761     -8.170963      4.459673
  H      -2.324430     -8.264954      3.232299
  H      -6.780612     -6.476504      2.876472
  H      -5.990944     -7.219495      4.273195
  H      -4.703642     -6.269220      1.662823
  H      -4.632450     -7.887335      2.375629
  H      -2.080017     -3.924517      1.428690
  H      -3.696563     -4.570123      1.147696
  H      -1.467913     -5.695945      2.915280
  H      -2.253897     -6.476563      1.524268
  C      -3.875323     -2.431253      2.791757
  C      -3.884949     -1.911068      1.466654
  C      -4.354700     -0.647830      1.161149
  Cl     -4.341630     -0.212964     -0.504964
  C      -4.828186      0.252634      2.169717
  C      -5.352111      1.607251      1.906800
  O      -5.445032      2.139399      0.805862
  C      -5.781947      2.535405      3.059308
  O      -5.236473      2.617290      4.141445
  C      -4.816700     -0.238150      3.467952
  C      -4.381172     -1.536471      3.819516
  C      -4.528703     -1.860875      5.185548
  O      -4.330984     -2.995909      5.732566
  C      -6.672817     -4.205042      4.070674
  C      -7.138138     -3.684615      5.292702
  C      -8.080222     -2.666017      5.343766
  Cl     -8.527757     -2.076111      6.906639
  C      -8.613625     -2.104928      4.158932
  C      -9.592530     -0.995756      4.124932
  O     -10.425764     -0.742120      4.984268
  C      -9.506829      0.026609      2.974227
  O      -8.466445      0.318519      2.422064
  C      -8.176807     -2.647842      2.947191
  C      -7.241649     -3.684403      2.867595
  C      -6.791894     -4.080904      1.521463
  O      -7.294908     -3.689802      0.478259
  C      -2.111920     -5.981911      7.129832
  C      -0.822373     -6.383943      7.567426
  C      -0.388866     -6.144487      8.861362
  Cl      1.245914     -6.560200      9.219726
  C      -1.225160     -5.529843      9.841659
  C      -0.830424     -5.318993     11.249653
  O       0.030005     -5.954934     11.847045
  C      -1.480620     -4.169423     12.049097
  O      -2.069365     -3.226391     11.564646
  C      -2.514408     -5.191048      9.432200
  C      -2.974318     -5.392432      8.122147
  C      -4.366404     -5.250615      7.850386
  O      -4.884538     -5.314952      6.709294
  H      -3.540530     -2.519109      0.635038
  H      -6.568540      3.249563      2.721911
  H      -5.172153      0.403972      4.273064
  H      -4.877991     -1.062816      5.858102
  H      -6.737968     -4.092362      6.217393
  H     -10.463029      0.574767      2.807074
  H      -8.551791     -2.249747      2.003284
  H      -5.915868     -4.765217      1.490776
  H      -0.120342     -6.835614      6.869539
  H      -1.265138     -4.260547     13.140266
  H      -3.215424     -4.780882     10.158844
  H      -5.046237     -5.138355      8.714479
  N      -1.740304     -3.655419      5.276128
  H      -1.655103     -3.420938      6.272233
  H      -1.714780     -2.772945      4.757188
  H      -0.892390     -4.171334      5.023675
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285236591643
  N      -3.413029     -3.687808      3.064663
  C      -2.878093     -4.460059      1.936794
  C      -2.398324     -5.815474      2.402913
  N      -3.403378     -6.422074      3.327862
  C      -4.667542     -6.786597      2.594130
  C      -5.868916     -6.437144      3.452960
  N      -5.641921     -5.144721      4.099862
  Mo     -3.783870     -4.779184      4.839005
  N      -2.555423     -6.189563      5.865581
  C      -1.854628     -7.174253      5.047717
  C      -2.829112     -7.624748      3.985491
  H      -1.558275     -8.039188      5.660305
  H      -0.928229     -6.768808      4.600187
  H      -3.662422     -8.166956      4.451167
  H      -2.356134     -8.276171      3.232444
  H      -6.782464     -6.422651      2.841087
  H      -6.020865     -7.204720      4.234617
  H      -4.698295     -6.220606      1.654206
  H      -4.644664     -7.854001      2.330454
  H      -2.030559     -3.931965      1.468782
  H      -3.645042     -4.575661      1.155239
  H      -1.451681     -5.715297      2.949974
  H      -2.225919     -6.487549      1.546398
  C      -3.870870     -2.446906      2.787649
  C      -3.863710     -1.932512      1.460778
  C      -4.351059     -0.680779      1.136692
  Cl     -4.309960     -0.264798     -0.537091
  C      -4.867793      0.213188      2.128512
  C      -5.402076      1.557556      1.850714
  O      -5.414471      2.113419      0.756129
  C      -5.947190      2.450582      2.979367
  O      -5.484477      2.539397      4.098882
  C      -4.870159     -0.271725      3.431159
  C      -4.411369     -1.556265      3.801834
  C      -4.577352     -1.872760      5.167670
  O      -4.359731     -2.996644      5.726547
  C      -6.667414     -4.187213      4.081991
  C      -7.151321     -3.700735      5.309064
  C      -8.096654     -2.683502      5.364918
  Cl     -8.581245     -2.139970      6.933053
  C      -8.596697     -2.083358      4.184679
  C      -9.573653     -0.968761      4.160541
  O     -10.439175     -0.749670      4.995985
  C      -9.449366      0.094354      3.047967
  O      -8.388246      0.400362      2.544076
  C      -8.130613     -2.589420      2.966625
  C      -7.197896     -3.626767      2.882376
  C      -6.692244     -3.979001      1.544945
  O      -7.166352     -3.574487      0.494406
  C      -2.114958     -5.991883      7.133386
  C      -0.828278     -6.406593      7.568419
  C      -0.387570     -6.165031      8.858682
  Cl      1.242983     -6.599843      9.216386
  C      -1.214687     -5.538372      9.837469
  C      -0.813233     -5.326857     11.242541
  O       0.050497     -5.965055     11.834067
  C      -1.434125     -4.158036     12.034421
  O      -2.012524     -3.211063     11.545749
  C      -2.502408     -5.189982      9.431834
  C      -2.970425     -5.393524      8.124440
  C      -4.363262     -5.245072      7.858633
  O      -4.886907     -5.315072      6.722075
  H      -3.496788     -2.536693      0.635451
  H      -6.717073      3.156277      2.588248
  H      -5.251536      0.370433      4.224406
  H      -4.964916     -1.082618      5.827893
  H      -6.770669     -4.133893      6.229191
  H     -10.393929      0.653515      2.857472
  H      -8.473284     -2.158879      2.025326
  H      -5.791996     -4.637018      1.530430
  H      -0.135493     -6.871064      6.870136
  H      -1.217495     -4.246158     13.125639
  H      -3.197809     -4.774324     10.160229
  H      -5.039797     -5.121797      8.723979
  N      -1.738236     -3.662102      5.308708
  H      -1.661546     -3.431451      6.306536
  H      -1.711212     -2.780087      4.788850
  H      -0.889153     -4.177405      5.059141
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.168847580559
  N      -3.395143     -3.705119      3.043831
  C      -2.859694     -4.480614      1.923822
  C      -2.388514     -5.834084      2.403851
  N      -3.393855     -6.441447      3.322923
  C      -4.643980     -6.796657      2.574090
  C      -5.856909     -6.434549      3.413759
  N      -5.632122     -5.147124      4.074674
  Mo     -3.784395     -4.796631      4.821205
  N      -2.566162     -6.205410      5.862908
  C      -1.856964     -7.196982      5.058707
  C      -2.821526     -7.646038      3.988765
  H      -1.572544     -8.063438      5.676575
  H      -0.923213     -6.794638      4.624920
  H      -3.651817     -8.191139      4.457927
  H      -2.345919     -8.302526      3.242399
  H      -6.763289     -6.420024      2.787040
  H      -6.027352     -7.199849      4.193499
  H      -4.648606     -6.230512      1.637511
  H      -4.621187     -7.865781      2.314343
  H      -2.008503     -3.957880      1.453776
  H      -3.620240     -4.597683      1.128807
  H      -1.446464     -5.743717      2.957098
  H      -2.208354     -6.498901      1.542195
  C      -3.852994     -2.461789      2.762964
  C      -3.822961     -1.939443      1.437202
  C      -4.346612     -0.703511      1.108297
  Cl     -4.292332     -0.258350     -0.552989
  C      -4.958913      0.146118      2.085419
  C      -5.615747      1.427356      1.775400
  O      -5.672758      1.950902      0.667416
  C      -6.273264      2.288278      2.871148
  O      -5.860182      2.446799      4.002497
  C      -4.952414     -0.332704      3.385684
  C      -4.428284     -1.584654      3.766875
  C      -4.586594     -1.896803      5.128754
  O      -4.367322     -3.011786      5.697677
  C      -6.631737     -4.164201      4.097074
  C      -7.125165     -3.711489      5.335009
  C      -8.033901     -2.662100      5.415118
  Cl     -8.524600     -2.167736      6.997841
  C      -8.483467     -1.996444      4.245992
  C      -9.417483     -0.851004      4.245706
  O     -10.301727     -0.649559      5.068319
  C      -9.203090      0.269552      3.210280
  O      -8.115685      0.601887      2.778081
  C      -8.012154     -2.471139      3.023335
  C      -7.119611     -3.539543      2.916375
  C      -6.588704     -3.850910      1.579801
  O      -7.005736     -3.380588      0.532699
  C      -2.133363     -6.009631      7.130620
  C      -0.850150     -6.423513      7.573193
  C      -0.414247     -6.177260      8.864712
  Cl      1.217366     -6.606428      9.224614
  C      -1.243846     -5.540577      9.838933
  C      -0.846400     -5.309444     11.242938
  O      -0.003588     -5.948168     11.861294
  C      -1.497084     -4.144953     12.017921
  O      -2.061285     -3.197681     11.513640
  C      -2.530442     -5.194403      9.424999
  C      -2.989217     -5.404568      8.117440
  C      -4.380508     -5.256849      7.840955
  O      -4.898104     -5.326996      6.702137
  H      -3.415164     -2.531173      0.623979
  H      -7.123645      2.878825      2.450954
  H      -5.397582      0.279086      4.166399
  H      -4.992162     -1.107641      5.781039
  H      -6.778499     -4.197100      6.244552
  H     -10.136430      0.855205      3.029951
  H      -8.318374     -1.985399      2.094877
  H      -5.711794     -4.535367      1.570191
  H      -0.152975     -6.889032      6.879034
  H      -1.277714     -4.214120     13.110146
  H      -3.227200     -4.770420     10.148032
  H      -5.062092     -5.133916      8.702650
  N      -1.738191     -3.680314      5.308079
  H      -1.662492     -3.443426      6.301386
  H      -1.703812     -2.797734      4.790605
  H      -0.886523     -4.194663      5.069170
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.283304177379
  N      -3.399485     -3.704196      3.029390
  C      -2.866860     -4.473090      1.903568
  C      -2.397792     -5.831951      2.392002
  N      -3.388952     -6.442037      3.321398
  C      -4.623358     -6.816072      2.582047
  C      -5.837096     -6.471320      3.427243
  N      -5.641768     -5.172613      4.079981
  Mo     -3.787064     -4.792673      4.810757
  N      -2.560957     -6.195747      5.854651
  C      -1.852336     -7.198706      5.066597
  C      -2.814895     -7.646122      3.998679
  H      -1.569540     -8.064158      5.688293
  H      -0.913400     -6.802604      4.633303
  H      -3.642980     -8.187689      4.478024
  H      -2.339059     -8.311615      3.261228
  H      -6.750190     -6.489662      2.806137
  H      -5.983618     -7.238107      4.210558
  H      -4.632394     -6.255808      1.648095
  H      -4.585782     -7.887981      2.330274
  H      -2.015661     -3.950337      1.433446
  H      -3.626379     -4.585787      1.097482
  H      -1.457472     -5.733482      2.946049
  H      -2.213006     -6.500685      1.534451
  C      -3.853663     -2.455072      2.752507
  C      -3.825648     -1.929591      1.426705
  C      -4.318139     -0.677099      1.112545
  Cl     -4.277634     -0.211758     -0.537955
  C      -4.877442      0.193189      2.105144
  C      -5.464196      1.515906      1.805002
  O      -5.495361      2.040244      0.698872
  C      -6.082065      2.415123      2.898997
  O      -5.675607      2.541154      4.037602
  C      -4.888278     -0.297067      3.397348
  C      -4.410946     -1.572760      3.760934
  C      -4.578569     -1.895991      5.119198
  O      -4.367337     -3.017323      5.686533
  C      -6.647175     -4.200265      4.091641
  C      -7.132060     -3.735316      5.330920
  C      -8.048945     -2.697041      5.420897
  Cl     -8.517484     -2.187089      7.006873
  C      -8.532953     -2.053907      4.254650
  C      -9.472313     -0.919067      4.263984
  O     -10.329884     -0.709715      5.114426
  C      -9.288018      0.188994      3.215061
  O      -8.215977      0.516187      2.740827
  C      -8.084929     -2.539787      3.030869
  C      -7.178734     -3.598062      2.912287
  C      -6.706191     -3.920200      1.554164
  O      -7.180910     -3.469242      0.521031
  C      -2.130088     -5.996756      7.121018
  C      -0.847020     -6.405695      7.565748
  C      -0.413485     -6.158692      8.860293
  Cl      1.219638     -6.581162      9.215249
  C      -1.247795     -5.524299      9.837343
  C      -0.862446     -5.294087     11.247369
  O      -0.028294     -5.929628     11.877950
  C      -1.538989     -4.140258     12.020944
  O      -2.099184     -3.193277     11.510445
  C      -2.533910     -5.181089      9.419147
  C      -2.987104     -5.391663      8.111007
  C      -4.378206     -5.250615      7.832224
  O      -4.892604     -5.324933      6.689106
  H      -3.435981     -2.530451      0.613140
  H      -6.911313      3.034101      2.478852
  H      -5.300142      0.324920      4.187095
  H      -4.970773     -1.099701      5.772486
  H      -6.761990     -4.205646      6.242618
  H     -10.230776      0.773542      3.077804
  H      -8.429373     -2.072548      2.104309
  H      -5.835884     -4.598857      1.511101
  H      -0.145880     -6.868875      6.872737
  H      -1.327063     -4.205892     13.114746
  H      -3.234067     -4.756713     10.140534
  H      -5.058727     -5.133459      8.695404
  N      -1.770933     -3.639711      5.278959
  H      -1.682447     -3.413360      6.273749
  H      -1.770774     -2.745028      4.781757
  H      -0.889595     -4.123431      5.003189
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.284733319298
  N      -3.401372     -3.678237      3.070827
  C      -2.880224     -4.456022      1.939446
  C      -2.409247     -5.817646      2.401365
  N      -3.412641     -6.420520      3.330548
  C      -4.680154     -6.778757      2.597600
  C      -5.878097     -6.426617      3.459121
  N      -5.648152     -5.136715      4.107595
  Mo     -3.780552     -4.773503      4.841100
  N      -2.556353     -6.190748      5.863359
  C      -1.869375     -7.188123      5.046866
  C      -2.847675     -7.626543      3.985113
  H      -1.585421     -8.055276      5.660826
  H      -0.937061     -6.796369      4.598487
  H      -3.685309     -8.159262      4.453255
  H      -2.384856     -8.284094      3.230876
  H      -6.792206     -6.411330      2.849473
  H      -6.032303     -7.194956      4.239477
  H      -4.709049     -6.209163      1.658104
  H      -4.664717     -7.845874      2.333734
  H      -2.028338     -3.938953      1.468573
  H      -3.648591     -4.559417      1.160193
  H      -1.457111     -5.724558      2.942886
  H      -2.244525     -6.489243      1.542990
  C      -3.840120     -2.428918      2.800511
  C      -3.822584     -1.906770      1.477510
  C      -4.296665     -0.648428      1.157250
  Cl     -4.248809     -0.235482     -0.516690
  C      -4.818665      0.243333      2.150742
  C      -5.370862      1.584475      1.882982
  O      -5.407120      2.143132      0.789564
  C      -5.906448      2.463106      3.027179
  O      -5.428163      2.543251      4.140369
  C      -4.824411     -0.245925      3.452449
  C      -4.370106     -1.535513      3.819246
  C      -4.532680     -1.854962      5.186913
  O      -4.330592     -2.987642      5.738066
  C      -6.687593     -4.195648      4.080497
  C      -7.178170     -3.701834      5.301781
  C      -8.128004     -2.688709      5.346961
  Cl     -8.607329     -2.122164      6.908384
  C      -8.638564     -2.110232      4.160616
  C      -9.619119     -0.998291      4.119694
  O     -10.483318     -0.762965      4.950517
  C      -9.492970      0.048171      2.992663
  O      -8.429791      0.338055      2.488690
  C      -8.177087     -2.633900      2.946970
  C      -7.234906     -3.663672      2.872870
  C      -6.744247     -4.036402      1.533960
  O      -7.236213     -3.649210      0.484645
  C      -2.110921     -5.994402      7.131477
  C      -0.824386     -6.413135      7.565531
  C      -0.379922     -6.168090      8.853999
  Cl      1.249995     -6.603389      9.212296
  C      -1.198847     -5.531946      9.830579
  C      -0.786055     -5.311981     11.230531
  O       0.067937     -5.961662     11.823947
  C      -1.410833     -4.149162     12.030535
  O      -1.990707     -3.199754     11.547542
  C      -2.486191     -5.179429      9.428425
  C      -2.959874     -5.385811      8.122969
  C      -4.352823     -5.231771      7.862776
  O      -4.880564     -5.300047      6.727235
  H      -3.456448     -2.510209      0.650273
  H      -6.695443      3.155262      2.657313
  H      -5.213099      0.394153      4.246622
  H      -4.903180     -1.061752      5.852711
  H      -6.790652     -4.117766      6.225934
  H     -10.435715      0.603027      2.785546
  H      -8.531017     -2.223176      2.001326
  H      -5.843726     -4.695563      1.515005
  H      -0.134205     -6.881494      6.868074
  H      -1.192605     -4.241692     13.121088
  H      -3.175667     -4.753996     10.156126
  H      -5.025185     -5.105543      8.730781
  N      -1.737713     -3.650890      5.308823
  H      -1.650993     -3.432619      6.308427
  H      -1.730608     -2.759959      4.803657
  H      -0.878394     -4.143401      5.035340
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285174014401
  N      -3.382659     -3.681723      3.063946
  C      -2.853605     -4.463026      1.939163
  C      -2.396260     -5.826662      2.407107
  N      -3.410482     -6.423222      3.328283
  C      -4.674792     -6.771469      2.586146
  C      -5.877302     -6.407856      3.437233
  N      -5.639208     -5.123350      4.094563
  Mo     -3.775541     -4.774338      4.833133
  N      -2.559294     -6.193141      5.862916
  C      -1.877627     -7.198644      5.051284
  C      -2.855653     -7.632482      3.987112
  H      -1.603904     -8.066962      5.668608
  H      -0.940493     -6.815640      4.606328
  H      -3.697435     -8.159419      4.454631
  H      -2.395366     -8.295026      3.235782
  H      -6.783886     -6.378016      2.816462
  H      -6.050755     -7.177050      4.212584
  H      -4.691442     -6.204494      1.644924
  H      -4.665011     -7.839577      2.326014
  H      -1.994103     -3.950879      1.476139
  H      -3.613383     -4.563914      1.150314
  H      -1.448014     -5.742790      2.955776
  H      -2.229261     -6.497658      1.548515
  C      -3.819347     -2.433312      2.787867
  C      -3.784730     -1.911807      1.464838
  C      -4.266186     -0.658590      1.136471
  Cl     -4.194348     -0.241754     -0.535526
  C      -4.818271      0.225594      2.120412
  C      -5.393677      1.553319      1.837810
  O      -5.429115      2.102507      0.739611
  C      -5.955772      2.433021      2.968164
  O      -5.484487      2.540366      4.082137
  C      -4.830512     -0.259287      3.423555
  C      -4.362444     -1.540401      3.799692
  C      -4.528253     -1.854927      5.167460
  O      -4.327583     -2.984381      5.724365
  C      -6.678932     -4.180768      4.087211
  C      -7.173402     -3.710496      5.315876
  C      -8.129139     -2.703208      5.375849
  Cl     -8.613754     -2.167400      6.946244
  C      -8.640047     -2.107781      4.197647
  C      -9.632691     -1.006457      4.175216
  O     -10.506917     -0.804112      5.004586
  C      -9.515001      0.065239      3.072581
  O      -8.454226      0.390930      2.585109
  C      -8.169491     -2.604540      2.976793
  C      -7.221236     -3.627473      2.888698
  C      -6.713445     -3.969415      1.548429
  O      -7.197013     -3.568182      0.500800
  C      -2.116952     -5.998541      7.131528
  C      -0.834800     -6.424769      7.570352
  C      -0.392857     -6.180134      8.859685
  Cl      1.233101     -6.625919      9.223676
  C      -1.210623     -5.535759      9.832579
  C      -0.799971     -5.312906     11.232774
  O       0.048195     -5.964675     11.832003
  C      -1.420330     -4.142655     12.024922
  O      -1.989823     -3.190280     11.535610
  C      -2.494722     -5.176399      9.425526
  C      -2.965175     -5.383384      8.119347
  C      -4.357008     -5.224513      7.855062
  O      -4.882972     -5.294723      6.719155
  H      -3.399536     -2.512337      0.644439
  H      -6.762327      3.098881      2.586890
  H      -5.238749      0.376653      4.210480
  H      -4.902301     -1.059506      5.828877
  H      -6.786395     -4.141213      6.233706
  H     -10.469001      0.602475      2.868447
  H      -8.520161     -2.175896      2.037739
  H      -5.802854     -4.615059      1.529308
  H      -0.145402     -6.898828      6.875746
  H      -1.200462     -4.228467     13.115683
  H      -3.183887     -4.745595     10.150393
  H      -5.030772     -5.093093      8.721302
  N      -1.729890     -3.655065      5.310721
  H      -1.636773     -3.451387      6.311848
  H      -1.726483     -2.756516      4.819501
  H      -0.871281     -4.140998      5.024881
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285760093579
  N      -3.408767     -3.692409      3.058017
  C      -2.877972     -4.463424      1.928384
  C      -2.401074     -5.820386      2.398698
  N      -3.402727     -6.430682      3.322376
  C      -4.656520     -6.797780      2.584886
  C      -5.860692     -6.455541      3.440506
  N      -5.643988     -5.162721      4.091275
  Mo     -3.787998     -4.787512      4.829555
  N      -2.563234     -6.195658      5.860984
  C      -1.859961     -7.186878      5.052882
  C      -2.828736     -7.633920      3.984964
  H      -1.571608     -8.053494      5.667800
  H      -0.928124     -6.784281      4.613339
  H      -3.660704     -8.178097      4.452174
  H      -2.353154     -8.288534      3.236760
  H      -6.774787     -6.452666      2.826749
  H      -6.009352     -7.224625      4.221404
  H      -4.681666     -6.227343      1.650375
  H      -4.627370     -7.865122      2.319226
  H      -2.030084     -3.938052      1.457186
  H      -3.644879     -4.575772      1.141118
  H      -1.456602     -5.721466      2.948893
  H      -2.222477     -6.488175      1.539626
  C      -3.852008     -2.443262      2.782026
  C      -3.811639     -1.916173      1.459547
  C      -4.298938     -0.664216      1.135384
  Cl     -4.202174     -0.213125     -0.523731
  C      -4.867279      0.208330      2.119234
  C      -5.454499      1.529498      1.827307
  O      -5.502604      2.061665      0.723121
  C      -6.026599      2.420671      2.946611
  O      -5.568115      2.538087      4.065301
  C      -4.886233     -0.281587      3.417281
  C      -4.411341     -1.558567      3.789614
  C      -4.586938     -1.880972      5.151362
  O      -4.374898     -3.005962      5.709725
  C      -6.668335     -4.205917      4.086586
  C      -7.150807     -3.726147      5.318199
  C      -8.076760     -2.692626      5.386360
  Cl     -8.548942     -2.154356      6.960633
  C      -8.567222     -2.073777      4.211599
  C      -9.518212     -0.940148      4.199100
  O     -10.378860     -0.714326      5.038853
  C      -9.348023      0.142728      3.115595
  O      -8.272829      0.443776      2.637518
  C      -8.115117     -2.578692      2.990940
  C      -7.200349     -3.631332      2.893600
  C      -6.716451     -3.980626      1.546345
  O      -7.182304     -3.542799      0.504799
  C      -2.123844     -5.996482      7.127739
  C      -0.838511     -6.410159      7.565333
  C      -0.397881     -6.164060      8.855651
  Cl      1.233479     -6.595594      9.211692
  C      -1.224321     -5.530245      9.833250
  C      -0.823702     -5.307200     11.237928
  O       0.025352     -5.948958     11.845002
  C      -1.460243     -4.140057     12.021484
  O      -2.032804     -3.194015     11.523694
  C      -2.511337     -5.181885      9.424449
  C      -2.976849     -5.390998      8.118066
  C      -4.369472     -5.242062      7.850643
  O      -4.892849     -5.313414      6.713446
  H      -3.413099     -2.510261      0.642706
  H      -6.835738      3.079906      2.552659
  H      -5.303854      0.344900      4.203567
  H      -4.979133     -1.090463      5.809541
  H      -6.775485     -4.174111      6.235008
  H     -10.281376      0.726016      2.935109
  H      -8.456884     -2.133652      2.054688
  H      -5.844306     -4.669863      1.515280
  H      -0.144216     -6.876557      6.869089
  H      -1.246198     -4.218848     13.113946
  H      -3.205932     -4.758455     10.149906
  H      -5.044886     -5.117982      8.716814
  N      -1.757770     -3.648093      5.308564
  H      -1.660912     -3.456834      6.312161
  H      -1.771377     -2.740983      4.833216
  H      -0.891599     -4.116460      5.010323
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285851839303
  N      -3.389586     -3.691514      3.055718
  C      -2.850117     -4.465432      1.932634
  C      -2.391574     -5.827651      2.408577
  N      -3.404656     -6.429031      3.325196
  C      -4.655820     -6.785226      2.579741
  C      -5.864509     -6.433743      3.427223
  N      -5.642758     -5.145311      4.086809
  Mo     -3.784701     -4.783121      4.826734
  N      -2.565139     -6.196415      5.860525
  C      -1.874229     -7.201356      5.058117
  C      -2.846429     -7.638222      3.990675
  H      -1.600657     -8.069336      5.677906
  H      -0.935137     -6.814647      4.619439
  H      -3.685555     -8.170372      4.459043
  H      -2.379188     -8.300713      3.244179
  H      -6.771607     -6.416910      2.803165
  H      -6.030570     -7.205726      4.201698
  H      -4.670188     -6.216551      1.644117
  H      -4.632970     -7.853463      2.316982
  H      -1.990687     -3.947762      1.473927
  H      -3.606074     -4.569616      1.133314
  H      -1.450391     -5.738945      2.965844
  H      -2.213288     -6.497054      1.550695
  C      -3.828185     -2.442192      2.776504
  C      -3.776583     -1.915090      1.454573
  C      -4.264730     -0.664456      1.126730
  Cl     -4.156588     -0.213051     -0.531278
  C      -4.840458      0.207981      2.106555
  C      -5.430784      1.526789      1.809517
  O      -5.481794      2.054299      0.703373
  C      -5.997096      2.425720      2.925717
  O      -5.528862      2.553502      4.039294
  C      -4.864975     -0.279869      3.405049
  C      -4.391855     -1.556445      3.781315
  C      -4.569542     -1.875399      5.143613
  O      -4.361882     -3.000440      5.705442
  C      -6.670470     -4.191281      4.088816
  C      -7.162703     -3.728794      5.322876
  C      -8.105108     -2.710743      5.397282
  Cl     -8.589511     -2.193423      6.974809
  C      -8.603224     -2.090618      4.226471
  C      -9.578749     -0.978241      4.222227
  O     -10.451908     -0.784323      5.057019
  C      -9.439143      0.114762      3.145494
  O      -8.372778      0.452441      2.672527
  C      -8.135955     -2.573777      3.002627
  C      -7.203333     -3.610186      2.899192
  C      -6.704106     -3.935837      1.551366
  O      -7.171545     -3.495992      0.511335
  C      -2.124636     -5.999086      7.126837
  C      -0.842513     -6.421687      7.565350
  C      -0.400022     -6.175176      8.855120
  Cl      1.227164     -6.620645      9.213038
  C      -1.221172     -5.531417      9.830810
  C      -0.816792     -5.303235     11.233594
  O       0.031153     -5.944810     11.842257
  C      -1.444651     -4.127376     12.011639
  O      -2.014841     -3.182036     11.509725
  C      -2.506477     -5.176514      9.421859
  C      -2.973825     -5.386582      8.116396
  C      -4.366320     -5.234726      7.849167
  O      -4.889665     -5.307938      6.711673
  H      -3.368316     -2.508485      0.642024
  H      -6.811268      3.078726      2.533078
  H      -5.287323      0.347401      4.188319
  H      -4.957162     -1.081376      5.800255
  H      -6.783063     -4.178802      6.237030
  H     -10.391977      0.663779      2.959851
  H      -8.480532     -2.123871      2.069726
  H      -5.820124     -4.609287      1.519651
  H      -0.152098     -6.895737      6.870416
  H      -1.227027     -4.200075     13.103785
  H      -3.198310     -4.747721     10.146860
  H      -5.041259     -5.107850      8.715296
  N      -1.755747     -3.652115      5.311699
  H      -1.663049     -3.450548      6.312919
  H      -1.756933     -2.750200      4.826781
  H      -0.891222     -4.131098      5.025185
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285784678765
  N      -3.370478     -3.693760      3.057573
  C      -2.828657     -4.472027      1.939280
  C      -2.382418     -5.836441      2.415250
  N      -3.405694     -6.429760      3.325285
  C      -4.659953     -6.770475      2.570858
  C      -5.872701     -6.406814      3.410092
  N      -5.638426     -5.125825      4.079409
  Mo     -3.780844     -4.783829      4.825416
  N      -2.567808     -6.201281      5.861603
  C      -1.887701     -7.215672      5.060015
  C      -2.860871     -7.643383      3.990478
  H      -1.627035     -8.085347      5.682299
  H      -0.943643     -6.841364      4.622749
  H      -3.706746     -8.167174      4.455155
  H      -2.398882     -8.309333      3.243541
  H      -6.771718     -6.370916      2.776400
  H      -6.059828     -7.179996      4.178336
  H      -4.663297     -6.198778      1.634896
  H      -4.647450     -7.837809      2.305418
  H      -1.961897     -3.961700      1.486679
  H      -3.579770     -4.569982      1.137563
  H      -1.441959     -5.757908      2.975709
  H      -2.207033     -6.505758      1.556683
  C      -3.801832     -2.443452      2.775943
  C      -3.736121     -1.914546      1.455704
  C      -4.236633     -0.670745      1.120032
  Cl     -4.105480     -0.220012     -0.537673
  C      -4.852182      0.186829      2.088702
  C      -5.498072      1.475490      1.780454
  O      -5.581155      1.987853      0.668370
  C      -6.088515      2.359710      2.894040
  O      -5.618128      2.509719      4.003572
  C      -4.871677     -0.294122      3.390539
  C      -4.375220     -1.559078      3.776686
  C      -4.549421     -1.871187      5.140810
  O      -4.343695     -2.993970      5.705973
  C      -6.666901     -4.171416      4.093994
  C      -7.168967     -3.728044      5.330024
  C      -8.114029     -2.711672      5.407756
  Cl     -8.611127     -2.215529      6.987706
  C      -8.600784     -2.075619      4.239912
  C      -9.578882     -0.963697      4.239484
  O     -10.467819     -0.786732      5.060392
  C      -9.429566      0.146009      3.180439
  O      -8.356806      0.500404      2.736121
  C      -8.120284     -2.541230      3.013438
  C      -7.185737     -3.574720      2.907661
  C      -6.659753     -3.879809      1.565732
  O      -7.113259     -3.433595      0.522954
  C      -2.128029     -6.006846      7.128862
  C      -0.849222     -6.437930      7.570340
  C      -0.406410     -6.189215      8.858907
  Cl      1.216951     -6.644185      9.223309
  C      -1.222234     -5.534144      9.829414
  C      -0.812112     -5.300111     11.228673
  O       0.030625     -5.947824     11.838727
  C      -1.431687     -4.118584     12.004212
  O      -1.997347     -3.171091     11.501483
  C      -2.505458     -5.173237      9.419512
  C      -2.974537     -5.385850      8.114632
  C      -4.366486     -5.229326      7.847017
  O      -4.891020     -5.305305      6.710700
  H      -3.307883     -2.501529      0.648145
  H      -6.928408      2.979913      2.503696
  H      -5.317102      0.326747      4.166925
  H      -4.938916     -1.076242      5.794750
  H      -6.797075     -4.189451      6.240604
  H     -10.383033      0.685773      2.975249
  H      -8.452811     -2.077673      2.083433
  H      -5.762883     -4.540632      1.543441
  H      -0.161870     -6.918963      6.877820
  H      -1.210187     -4.188930     13.095749
  H      -3.193981     -4.736908     10.142402
  H      -5.041168     -5.095669      8.712306
  N      -1.742854     -3.663627      5.318903
  H      -1.626353     -3.506065      6.325444
  H      -1.759418     -2.741629      4.873590
  H      -0.887941     -4.124238      4.993345
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.285984041825
  N      -3.384295     -3.693303      3.055682
  C      -2.835224     -4.466605      1.936691
  C      -2.383620     -5.830063      2.413290
  N      -3.405212     -6.428093      3.322931
  C      -4.655246     -6.776231      2.569537
  C      -5.866691     -6.428278      3.413993
  N      -5.644095     -5.145152      4.082263
  Mo     -3.787177     -4.783631      4.825187
  N      -2.569141     -6.198568      5.860115
  C      -1.884075     -7.209038      5.058768
  C      -2.856655     -7.640403      3.988845
  H      -1.618225     -8.078269      5.679738
  H      -0.941738     -6.829242      4.621799
  H      -3.700658     -8.167275      4.453877
  H      -2.391687     -8.305172      3.242795
  H      -6.770421     -6.404420      2.785939
  H      -6.038817     -7.204557      4.182593
  H      -4.665389     -6.199729      1.637519
  H      -4.633729     -7.842201      2.298286
  H      -1.970546     -3.950134      1.486947
  H      -3.583965     -4.567527      1.131773
  H      -1.445427     -5.744763      2.976415
  H      -2.202294     -6.499318      1.555908
  C      -3.818929     -2.443670      2.772682
  C      -3.747804     -1.913194      1.453048
  C      -4.236633     -0.664322      1.119186
  Cl     -4.092247     -0.206708     -0.534997
  C      -4.839349      0.200551      2.089629
  C      -5.449012      1.508526      1.785576
  O      -5.520984      2.024714      0.674899
  C      -6.015551      2.407115      2.901494
  O      -5.539059      2.544565      4.010146
  C      -4.876010     -0.287199      3.388224
  C      -4.397598     -1.560052      3.771185
  C      -4.586200     -1.877883      5.132281
  O      -4.376889     -3.000646      5.697114
  C      -6.674971     -4.194031      4.092555
  C      -7.173663     -3.747228      5.329229
  C      -8.115518     -2.728674      5.409432
  Cl     -8.607781     -2.228484      6.989876
  C      -8.605879     -2.094366      4.242682
  C      -9.579590     -0.979493      4.244186
  O     -10.456645     -0.791217      5.075592
  C      -9.424826      0.128099      3.184337
  O      -8.351278      0.466157      2.728994
  C      -8.131715     -2.563487      3.015745
  C      -7.200000     -3.599781      2.906570
  C      -6.692906     -3.913689      1.558976
  O      -7.146046     -3.453938      0.521419
  C      -2.127905     -6.000827      7.126468
  C      -0.846645     -6.426366      7.565750
  C      -0.402783     -6.177278      8.854172
  Cl      1.223392     -6.625213      9.213942
  C      -1.220397     -5.527138      9.827364
  C      -0.811776     -5.295190     11.227873
  O       0.034202     -5.939578     11.836630
  C      -1.434860     -4.116071     12.004577
  O      -2.001325     -3.168983     11.501845
  C      -2.505231     -5.170179      9.418942
  C      -2.974863     -5.383080      8.114495
  C      -4.367568     -5.229826      7.848701
  O      -4.892718     -5.306033      6.712669
  H      -3.320422     -2.501140      0.646051
  H      -6.841870      3.047095      2.513900
  H      -5.314857      0.336485      4.165755
  H      -4.985924     -1.086259      5.784334
  H      -6.797746     -4.206521      6.239787
  H     -10.371346      0.685970      2.994912
  H      -8.469151     -2.102275      2.085972
  H      -5.815680     -4.597499      1.524997
  H      -0.158063     -6.904054      6.871876
  H      -1.212405     -4.185791     13.095955
  H      -3.194728     -4.736942     10.143088
  H      -5.041243     -5.099223      8.715265
  N      -1.763102     -3.652045      5.323729
  H      -1.664467     -3.472815      6.328632
  H      -1.772025     -2.739626      4.858967
  H      -0.902785     -4.120554      5.023441
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286056019218
  N      -3.383890     -3.694217      3.057617
  C      -2.826493     -4.464783      1.940918
  C      -2.378980     -5.829724      2.418516
  N      -3.404926     -6.426833      3.323336
  C      -4.651968     -6.771551      2.564829
  C      -5.865734     -6.431746      3.409159
  N      -5.648304     -5.150107      4.082553
  Mo     -3.791211     -4.784226      4.826503
  N      -2.571855     -6.200414      5.859923
  C      -1.890472     -7.215410      5.061289
  C      -2.863080     -7.642022      3.990157
  H      -1.629959     -8.085193      5.683926
  H      -0.945495     -6.840894      4.625387
  H      -3.710510     -8.165098      4.453476
  H      -2.399594     -8.308536      3.244790
  H      -6.768978     -6.408834      2.780029
  H      -6.035930     -7.212106      4.174151
  H      -4.660912     -6.187516      1.638053
  H      -4.627785     -7.835362      2.284770
  H      -1.957882     -3.947804      1.499354
  H      -3.569719     -4.562707      1.129979
  H      -1.443645     -5.745230      2.986355
  H      -2.194463     -6.499046      1.561881
  C      -3.817444     -2.444448      2.773014
  C      -3.737610     -1.912232      1.454488
  C      -4.227340     -0.664293      1.118568
  Cl     -4.064853     -0.199774     -0.531861
  C      -4.839359      0.197859      2.085346
  C      -5.453192      1.503138      1.777199
  O      -5.535739      2.010408      0.663343
  C      -6.012078      2.408829      2.891939
  O      -5.528013      2.551569      3.996633
  C      -4.882939     -0.290482      3.383287
  C      -4.405000     -1.562956      3.768202
  C      -4.601775     -1.882111      5.127619
  O      -4.389767     -3.003774      5.694364
  C      -6.679667     -4.199406      4.091482
  C      -7.183607     -3.759504      5.328570
  C      -8.124231     -2.740187      5.411370
  Cl     -8.623898     -2.249730      6.992647
  C      -8.608026     -2.097300      4.246914
  C      -9.577852     -0.979201      4.252361
  O     -10.456677     -0.793032      5.082533
  C      -9.417518      0.133529      3.198518
  O      -8.342100      0.467844      2.744309
  C      -8.130340     -2.560178      3.019067
  C      -7.199519     -3.597246      2.906722
  C      -6.690807     -3.903977      1.557814
  O      -7.138514     -3.432322      0.523098
  C      -2.128671     -6.001971      7.125296
  C      -0.847493     -6.429193      7.562894
  C      -0.400421     -6.178009      8.849918
  Cl      1.225938     -6.628010      9.206250
  C      -1.215388     -5.524647      9.823728
  C      -0.804501     -5.289761     11.223266
  O       0.041623     -5.933100     11.832813
  C      -1.424343     -4.106878     11.996940
  O      -1.991893     -3.161706     11.491786
  C      -2.500672     -5.167023      9.417153
  C      -2.973256     -5.382005      8.114162
  C      -4.366722     -5.229686      7.850884
  O      -4.893754     -5.307831      6.715715
  H      -3.301087     -2.497558      0.650643
  H      -6.839568      3.048226      2.505717
  H      -5.327541      0.331569      4.158512
  H      -5.010379     -1.092661      5.776839
  H      -6.811383     -4.224418      6.238060
  H     -10.360730      0.698445      3.013356
  H      -8.464236     -2.093337      2.090756
  H      -5.820251     -4.595020      1.519268
  H      -0.161266     -6.909725      6.868478
  H      -1.202402     -4.174171     13.088581
  H      -3.188357     -4.731767     10.142031
  H      -5.038718     -5.098330      8.718665
  N      -1.775006     -3.649046      5.332819
  H      -1.680390     -3.468387      6.337797
  H      -1.782030     -2.737293      4.866876
  H      -0.913158     -4.119636      5.037343
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286200664944
  N      -3.378206     -3.695819      3.059626
  C      -2.798918     -4.462215      1.950982
  C      -2.364678     -5.830811      2.431851
  N      -3.404988     -6.423243      3.322375
  C      -4.645002     -6.755825      2.548652
  C      -5.864716     -6.432560      3.389932
  N      -5.655901     -5.157451      4.078559
  Mo     -3.799591     -4.783899      4.826264
  N      -2.579436     -6.203635      5.859038
  C      -1.909647     -7.231493      5.066675
  C      -2.882637     -7.645598      3.991661
  H      -1.665095     -8.102949      5.693500
  H      -0.957334     -6.872403      4.634131
  H      -3.739631     -8.157507      4.449990
  H      -2.423910     -8.317574      3.248260
  H      -6.764405     -6.406136      2.755641
  H      -6.036174     -7.222927      4.144315
  H      -4.648470     -6.153434      1.633904
  H      -4.616766     -7.814028      2.247626
  H      -1.919342     -3.945851      1.530988
  H      -3.525954     -4.552801      1.124540
  H      -1.436984     -5.750811      3.012572
  H      -2.172053     -6.500232      1.577067
  C      -3.806403     -2.445261      2.769387
  C      -3.697157     -1.907793      1.454961
  C      -4.187476     -0.662187      1.111284
  Cl     -3.970457     -0.180863     -0.528016
  C      -4.832137      0.190851      2.064340
  C      -5.463949      1.484542      1.743302
  O      -5.587102      1.962335      0.620447
  C      -5.992636      2.411239      2.856310
  O      -5.477910      2.569734      3.944664
  C      -4.896894     -0.298077      3.360850
  C      -4.418381     -1.568027      3.753931
  C      -4.637783     -1.888774      5.109089
  O      -4.422128     -3.007212      5.681433
  C      -6.691852     -4.211219      4.092270
  C      -7.209496     -3.795987      5.332000
  C      -8.151529     -2.778748      5.424605
  Cl     -8.669021     -2.319428      7.009551
  C      -8.622142     -2.112964      4.267891
  C      -9.589849     -0.993035      4.285312
  O     -10.476822     -0.821053      5.109875
  C      -9.414642      0.140520      3.256122
  O      -8.332986      0.476635      2.817791
  C      -8.131952     -2.552448      3.036447
  C      -7.199937     -3.587430      2.913437
  C      -6.683297     -3.871721      1.562167
  O      -7.112705     -3.365866      0.535723
  C      -2.132624     -6.004192      7.122766
  C      -0.853229     -6.438498      7.558743
  C      -0.399874     -6.182577      8.842615
  Cl      1.224861     -6.641363      9.195398
  C      -1.207210     -5.517843      9.815375
  C      -0.790047     -5.276292     11.211973
  O       0.053718     -5.920892     11.823412
  C      -1.398550     -4.082948     11.978599
  O      -1.962391     -3.138460     11.467995
  C      -2.492027     -5.155373      9.411533
  C      -2.970923     -5.375235      8.111610
  C      -4.365566     -5.221574      7.853554
  O      -4.897587     -5.305337      6.721154
  H      -3.232528     -2.485247      0.661351
  H      -6.829073      3.045762      2.481827
  H      -5.362947      0.318520      4.127537
  H      -5.068283     -1.104151      5.749953
  H      -6.843774     -4.276176      6.236400
  H     -10.351834      0.716532      3.075282
  H      -8.457393     -2.069072      2.113607
  H      -5.827727     -4.579895      1.512271
  H      -0.172873     -6.927813      6.864596
  H      -1.174641     -4.143988     13.070220
  H      -3.174672     -4.712567     10.136732
  H      -5.033371     -5.084837      8.723805
  N      -1.801078     -3.640938      5.355990
  H      -1.714102     -3.464837      6.362089
  H      -1.805132     -2.727422      4.894001
  H      -0.938349     -4.113106      5.067333
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286307700214
  N      -3.370579     -3.696499      3.061553
  C      -2.771574     -4.458816      1.960556
  C      -2.350675     -5.831093      2.443445
  N      -3.404068     -6.418580      3.320694
  C      -4.637941     -6.739440      2.532993
  C      -5.863484     -6.430985      3.370773
  N      -5.662212     -5.162278      4.073592
  Mo     -3.806842     -4.782648      4.825106
  N      -2.585606     -6.205364      5.858020
  C      -1.927760     -7.245956      5.071733
  C      -2.900439     -7.647448      3.992346
  H      -1.699464     -8.119019      5.702421
  H      -0.968199     -6.902601      4.642885
  H      -3.766505     -8.148642      4.445484
  H      -2.446142     -8.324589      3.250887
  H      -6.759374     -6.401045      2.731181
  H      -6.036933     -7.230209      4.115321
  H      -4.636379     -6.119977      1.629733
  H      -4.606110     -7.791979      2.212424
  H      -1.881779     -3.943546      1.561382
  H      -3.483005     -4.541410      1.119972
  H      -1.429752     -5.756225      3.035440
  H      -2.151208     -6.500369      1.590080
  C      -3.792816     -2.444873      2.766125
  C      -3.656169     -1.903121      1.455884
  C      -4.148853     -0.660812      1.103782
  Cl     -3.881956     -0.163148     -0.523291
  C      -4.825641      0.182732      2.042262
  C      -5.481619      1.460584      1.706077
  O      -5.657298      1.899125      0.574481
  C      -5.972343      2.413178      2.815043
  O      -5.423247      2.586510      3.883865
  C      -4.907566     -0.304506      3.338044
  C      -4.426650     -1.571078      3.739946
  C      -4.666132     -1.892516      5.091037
  O      -4.448225     -3.007754      5.669037
  C      -6.703280     -4.221201      4.093511
  C      -7.233584     -3.830342      5.335536
  C      -8.178316     -2.816366      5.437927
  Cl     -8.712266     -2.387754      7.026009
  C      -8.637255     -2.128822      4.289400
  C      -9.603330     -1.007506      4.319072
  O     -10.499193     -0.850696      5.136977
  C      -9.413164      0.147507      3.316481
  O      -8.325293      0.487432      2.896454
  C      -8.135388     -2.545521      3.054662
  C      -7.201518     -3.577635      2.921286
  C      -6.675949     -3.839771      1.568638
  O      -7.091666     -3.307174      0.550061
  C      -2.136508     -6.006241      7.120721
  C      -0.859903     -6.449233      7.556520
  C      -0.401545     -6.189733      8.837769
  Cl      1.220610     -6.658789      9.189198
  C      -1.201492     -5.513180      9.808626
  C      -0.779324     -5.266879     11.202857
  O       0.060256     -5.914785     11.816565
  C      -1.375994     -4.063485     11.963046
  O      -1.933814     -3.118090     11.447496
  C      -2.484821     -5.144098      9.406161
  C      -2.968899     -5.367769      8.108668
  C      -4.364274     -5.211523      7.854847
  O      -4.901373     -5.301351      6.725316
  H      -3.164692     -2.473158      0.673167
  H      -6.818061      3.043844      2.455365
  H      -5.395325      0.306301      4.095662
  H      -5.115368     -1.111707      5.723647
  H      -6.873416     -4.325054      6.234402
  H     -10.345018      0.733008      3.139156
  H      -8.453460     -2.046423      2.137637
  H      -5.828660     -4.556921      1.509160
  H      -0.185160     -6.947518      6.863251
  H      -1.150958     -4.119664     13.054725
  H      -3.162609     -4.693126     10.130949
  H      -5.027943     -5.067859      8.727224
  N      -1.823700     -3.631914      5.376553
  H      -1.741347     -3.463898      6.384168
  H      -1.825860     -2.715172      4.921431
  H      -0.962299     -4.104603      5.090428
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286390483723
  N      -3.361491     -3.695874      3.064199
  C      -2.743131     -4.454553      1.970835
  C      -2.336515     -5.831040      2.454610
  N      -3.403731     -6.412327      3.318322
  C      -4.631928     -6.720794      2.517008
  C      -5.862570     -6.426419      3.351271
  N      -5.666451     -5.165186      4.069045
  Mo     -3.812879     -4.780007      4.823840
  N      -2.591339     -6.205523      5.856841
  C      -1.946805     -7.259065      5.076227
  C      -2.919377     -7.647516      3.992050
  H      -1.735661     -8.133811      5.710447
  H      -0.979806     -6.932442      4.651275
  H      -3.794572     -8.137945      4.439325
  H      -2.469387     -8.329634      3.252465
  H      -6.754506     -6.390911      2.706557
  H      -6.039055     -7.234539      4.085424
  H      -4.625937     -6.084240      1.625537
  H      -4.596882     -7.767192      2.176818
  H      -1.843546     -3.940434      1.592870
  H      -3.438757     -4.528862      1.116658
  H      -1.422043     -5.762585      3.057347
  H      -2.131204     -6.500229      1.602548
  C      -3.779129     -2.443530      2.762706
  C      -3.615025     -1.898013      1.456930
  C      -4.111733     -0.660031      1.095227
  Cl     -3.802565     -0.147639     -0.519936
  C      -4.821125      0.173551      2.017130
  C      -5.501117      1.433838      1.662360
  O      -5.721531      1.830045      0.523296
  C      -5.959710      2.411816      2.762775
  O      -5.389564      2.588714      3.819608
  C      -4.921174     -0.310825      3.312139
  C      -4.435978     -1.572879      3.724293
  C      -4.695918     -1.894364      5.071232
  O      -4.474717     -3.005645      5.655302
  C      -6.714002     -4.230502      4.097216
  C      -7.258466     -3.865516      5.340569
  C      -8.207773     -2.856209      5.451471
  Cl     -8.761104     -2.459512      7.041135
  C      -8.653464     -2.146542      4.311238
  C      -9.618063     -1.023921      4.351824
  O     -10.528779     -0.885792      5.156363
  C      -9.403508      0.157117      3.384687
  O      -8.305715      0.501694      2.994933
  C      -8.137720     -2.539081      3.074224
  C      -7.202001     -3.568105      2.931778
  C      -6.664411     -3.808891      1.579622
  O      -7.069843     -3.257423      0.566949
  C      -2.139869     -6.007558      7.118891
  C      -0.867145     -6.461841      7.554957
  C      -0.403883     -6.200593      8.833936
  Cl      1.214287     -6.683557      9.185089
  C      -1.195365     -5.511342      9.802782
  C      -0.768679     -5.263355     11.195268
  O       0.064685     -5.917744     11.810674
  C      -1.351408     -4.050328     11.950779
  O      -1.900064     -3.101561     11.431492
  C      -2.475945     -5.132406      9.401169
  C      -2.965224     -5.358131      8.105757
  C      -4.360894     -5.196035      7.856615
  O      -4.904213     -5.292048      6.730668
  H      -3.096332     -2.460084      0.686061
  H      -6.804542      3.047829      2.410551
  H      -5.433179      0.293397      4.059128
  H      -5.164442     -1.117444      5.694574
  H      -6.904403     -4.374605      6.233770
  H     -10.328055      0.753216      3.205221
  H      -8.446790     -2.023507      2.163181
  H      -5.818875     -4.527867      1.514781
  H      -0.198800     -6.970117      6.862768
  H      -1.126840     -4.104385     13.042688
  H      -3.148234     -4.672333     10.125386
  H      -5.019321     -5.042762      8.731433
  N      -1.844329     -3.618707      5.397989
  H      -1.767878     -3.457583      6.406952
  H      -1.845366     -2.699616      4.948138
  H      -0.982894     -4.091424      5.113751
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286453619287
  N      -3.358328     -3.693738      3.067280
  C      -2.731955     -4.449220      1.976112
  C      -2.330517     -5.827519      2.457991
  N      -3.401923     -6.407571      3.316031
  C      -4.627539     -6.712871      2.509076
  C      -5.861310     -6.426576      3.341613
  N      -5.668812     -5.168866      4.066775
  Mo     -3.817506     -4.778916      4.823101
  N      -2.592192     -6.203003      5.856121
  C      -1.953028     -7.261943      5.077949
  C      -2.923835     -7.644756      3.990561
  H      -1.750369     -8.137654      5.713498
  H      -0.982131     -6.942830      4.656153
  H      -3.802130     -8.132310      4.434719
  H      -2.474360     -8.328093      3.251731
  H      -6.751167     -6.389525      2.694268
  H      -6.038506     -7.238641      4.071162
  H      -4.621272     -6.068580      1.622891
  H      -4.588791     -7.756293      2.160283
  H      -1.828712     -3.934383      1.608136
  H      -3.420633     -4.519001      1.116228
  H      -1.417817     -5.762629      3.063898
  H      -2.123380     -6.495122      1.605089
  C      -3.774720     -2.441331      2.762569
  C      -3.599228     -1.895704      1.458117
  C      -4.101959     -0.662097      1.090173
  Cl     -3.781206     -0.144693     -0.521343
  C      -4.826939      0.166808      2.003409
  C      -5.525145      1.413998      1.635511
  O      -5.784332      1.772736      0.492472
  C      -5.951324      2.414570      2.728378
  O      -5.367374      2.586917      3.778122
  C      -4.933149     -0.313578      3.298958
  C      -4.442688     -1.571974      3.717194
  C      -4.711477     -1.893448      5.061915
  O      -4.489102     -3.003083      5.648222
  C      -6.720563     -4.238122      4.099003
  C      -7.273772     -3.886658      5.342168
  C      -8.223688     -2.877873      5.456452
  Cl     -8.788731     -2.497467      7.045898
  C      -8.658530     -2.154810      4.320489
  C      -9.615847     -1.025924      4.366750
  O     -10.536542     -0.894892      5.160809
  C      -9.377092      0.170164      3.423881
  O      -8.271406      0.509258      3.052229
  C      -8.135798     -2.536230      3.082924
  C      -7.202138     -3.566436      2.936849
  C      -6.657310     -3.798402      1.586083
  O      -7.062504     -3.246185      0.573835
  C      -2.140728     -6.007557      7.118540
  C      -0.870537     -6.468565      7.555431
  C      -0.405926     -6.208530      8.834015
  Cl      1.209553     -6.699590      9.186333
  C      -1.193346     -5.513471      9.801876
  C      -0.765326     -5.267170     11.194129
  O       0.063677     -5.926662     11.810072
  C      -1.341327     -4.050733     11.949122
  O      -1.882842     -3.098199     11.429144
  C      -2.471788     -5.128166      9.399924
  C      -2.962762     -5.353226      8.104856
  C      -4.358283     -5.187223      7.858029
  O      -4.905827     -5.287004      6.734507
  H      -3.067517     -2.454180      0.693439
  H      -6.789285      3.062518      2.381209
  H      -5.461078      0.284928      4.039485
  H      -5.189062     -1.118609      5.680979
  H      -6.925106     -4.404093      6.232569
  H     -10.293113      0.779322      3.244559
  H      -8.437206     -2.010232      2.175169
  H      -5.806391     -4.511414      1.522788
  H      -0.204895     -6.980980      6.863783
  H      -1.117592     -4.105623     13.041162
  H      -3.141487     -4.663639     10.123639
  H      -5.013278     -5.027122      8.734277
  N      -1.857293     -3.606905      5.410424
  H      -1.783020     -3.451632      6.420428
  H      -1.858761     -2.685654      4.965101
  H      -0.996383     -4.077353      5.124321
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286486251913
  N      -3.349248     -3.689760      3.071231
  C      -2.714727     -4.445181      1.983871
  C      -2.322667     -5.826170      2.465150
  N      -3.402656     -6.402749      3.314427
  C      -4.624842     -6.701712      2.500395
  C      -5.860345     -6.419115      3.330656
  N      -5.666562     -5.167079      4.065240
  Mo     -3.818276     -4.776692      4.822817
  N      -2.594980     -6.201432      5.855377
  C      -1.962223     -7.265933      5.078950
  C      -2.932750     -7.642829      3.988464
  H      -1.769416     -8.143200      5.715381
  H      -0.987008     -6.954938      4.661089
  H      -3.814231     -8.127286      4.429662
  H      -2.484707     -8.327539      3.250015
  H      -6.747764     -6.374758      2.680655
  H      -6.042323     -7.235666      4.053886
  H      -4.615206     -6.051871      1.618001
  H      -4.585367     -7.743197      2.146197
  H      -1.806769     -3.931895      1.625344
  H      -3.394823     -4.511268      1.116987
  H      -1.413235     -5.768361      3.076692
  H      -2.113263     -6.491953      1.611307
  C      -3.767028     -2.438824      2.761102
  C      -3.576824     -1.892952      1.458666
  C      -4.087440     -0.665455      1.082035
  Cl     -3.751460     -0.145523     -0.525799
  C      -4.832743      0.157729      1.983872
  C      -5.544169      1.393999      1.600328
  O      -5.816835      1.725483      0.452514
  C      -5.960527      2.409281      2.682821
  O      -5.381944      2.577092      3.736081
  C      -4.949159     -0.319126      3.279689
  C      -4.450529     -1.571702      3.706475
  C      -4.728342     -1.892297      5.049823
  O      -4.503401     -2.999534      5.639336
  C      -6.722569     -4.239655      4.102585
  C      -7.283422     -3.901910      5.345851
  C      -8.235443     -2.895303      5.464418
  Cl     -8.810863     -2.530959      7.053720
  C      -8.663613     -2.161351      4.333138
  C      -9.619304     -1.031113      4.386657
  O     -10.551195     -0.913863      5.169435
  C      -9.363102      0.181758      3.470551
  O      -8.252855      0.519884      3.113220
  C      -8.133733     -2.529776      3.094754
  C      -7.199679     -3.559117      2.944139
  C      -6.648705     -3.781528      1.594201
  O      -7.053892     -3.227926      0.582833
  C      -2.142168     -6.008470      7.118036
  C      -0.874864     -6.477278      7.555106
  C      -0.408543     -6.220181      8.833636
  Cl      1.203356     -6.722276      9.186698
  C      -1.190932     -5.519583      9.801380
  C      -0.760604     -5.275779     11.193257
  O       0.065000     -5.940112     11.808609
  C      -1.330109     -4.056904     11.948997
  O      -1.864654     -3.100232     11.429320
  C      -2.466904     -5.126268      9.399491
  C      -2.959594     -5.348886      8.104666
  C      -4.354654     -5.175383      7.860246
  O      -4.905603     -5.275067      6.738720
  H      -3.027455     -2.445965      0.702645
  H      -6.787557      3.067318      2.328296
  H      -5.496818      0.272574      4.011290
  H      -5.214832     -1.119012      5.663926
  H      -6.938035     -4.426453      6.233243
  H     -10.274385      0.799375      3.295799
  H      -8.429491     -1.993675      2.190971
  H      -5.793106     -4.489364      1.532022
  H      -0.212252     -6.994074      6.863930
  H      -1.106313     -4.113146     13.040906
  H      -3.133576     -4.657545     10.123195
  H      -5.006251     -5.009073      8.737933
  N      -1.863569     -3.595548      5.426139
  H      -1.796141     -3.438948      6.436009
  H      -1.864909     -2.675118      4.979314
  H      -0.998576     -4.062915      5.143019
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286513086335
  N      -3.351186     -3.688798      3.070825
  C      -2.723211     -4.444764      1.980607
  C      -2.325881     -5.823848      2.461302
  N      -3.400892     -6.402892      3.314578
  C      -4.624470     -6.706811      2.504037
  C      -5.859669     -6.421121      3.334963
  N      -5.666296     -5.167160      4.066686
  Mo     -3.817786     -4.777211      4.823058
  N      -2.591978     -6.199211      5.855713
  C      -1.954494     -7.259737      5.077763
  C      -2.923835     -7.640660      3.988088
  H      -1.757435     -8.136771      5.713278
  H      -0.980782     -6.943993      4.660014
  H      -3.802041     -8.129507      4.430975
  H      -2.473735     -8.323340      3.249033
  H      -6.747731     -6.378926      2.685726
  H      -6.040919     -7.235618      4.060702
  H      -4.616070     -6.062311      1.617680
  H      -4.585018     -7.750403      2.156286
  H      -1.818306     -3.930816      1.615221
  H      -3.408246     -4.513329      1.117880
  H      -1.414075     -5.764145      3.069087
  H      -2.118359     -6.489156      1.606614
  C      -3.771997     -2.438587      2.761731
  C      -3.594295     -1.896101      1.455998
  C      -4.107912     -0.669256      1.081373
  Cl     -3.793804     -0.157829     -0.533600
  C      -4.839762      0.158955      1.989879
  C      -5.548351      1.399013      1.611400
  O      -5.830791      1.729264      0.465709
  C      -5.950154      2.417498      2.696518
  O      -5.365655      2.582274      3.746918
  C      -4.944727     -0.315487      3.287414
  C      -4.446582     -1.569415      3.710819
  C      -4.716521     -1.889222      5.055535
  O      -4.494188     -2.998013      5.642679
  C      -6.720930     -4.238692      4.102228
  C      -7.278274     -3.893605      5.345192
  C      -8.229220     -2.885709      5.460829
  Cl     -8.800780     -2.512084      7.049413
  C      -8.660092     -2.157906      4.326553
  C      -9.614147     -1.026237      4.375624
  O     -10.545475     -0.903928      5.158331
  C      -9.358468      0.180531      3.451069
  O      -8.248916      0.515245      3.088473
  C      -8.133969     -2.533628      3.088853
  C      -7.200889     -3.564053      2.941538
  C      -6.652395     -3.792493      1.591757
  O      -7.064068     -3.249498      0.577397
  C      -2.140843     -6.007193      7.119007
  C      -0.872790     -6.473621      7.556457
  C      -0.408684     -6.218520      8.836160
  Cl      1.203934     -6.717736      9.190037
  C      -1.193868     -5.522254      9.804734
  C      -0.765548     -5.280526     11.197523
  O       0.062247     -5.943205     11.811722
  C      -1.338712     -4.064755     11.955568
  O      -1.874811     -3.107951     11.437825
  C      -2.470303     -5.131045      9.402140
  C      -2.960721     -5.351743      8.106161
  C      -4.355561     -5.180017      7.860062
  O      -4.904549     -5.277958      6.737419
  H      -3.054634     -2.452692      0.695654
  H      -6.774729      3.081111      2.346293
  H      -5.484219      0.278279      4.023189
  H      -5.195389     -1.113940      5.673078
  H      -6.931479     -4.413861      6.234562
  H     -10.270287      0.797092      3.274946
  H      -8.431909     -2.002068      2.183219
  H      -5.791088     -4.493885      1.533467
  H      -0.207840     -6.986993      6.865013
  H      -1.114728     -4.122658     13.047325
  H      -3.139007     -4.665509     10.125948
  H      -5.008848     -5.016414      8.736955
  N      -1.859659     -3.596257      5.422263
  H      -1.792058     -3.436791      6.431692
  H      -1.859851     -2.676943      4.972898
  H      -0.994993     -4.063719      5.139979
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286532569582
  N      -3.350063     -3.687426      3.071678
  C      -2.725676     -4.444126      1.980197
  C      -2.326474     -5.822326      2.460933
  N      -3.400515     -6.402380      3.315039
  C      -4.624420     -6.708047      2.505702
  C      -5.859111     -6.420638      3.337009
  N      -5.665570     -5.166565      4.068575
  Mo     -3.816908     -4.777403      4.824307
  N      -2.591348     -6.198840      5.855856
  C      -1.951599     -7.257276      5.076915
  C      -2.920716     -7.639658      3.987563
  H      -1.752960     -8.134538      5.711720
  H      -0.978462     -6.939312      4.659718
  H      -3.797393     -8.130678      4.431157
  H      -2.469879     -8.321164      3.247899
  H      -6.747675     -6.378230      2.688455
  H      -6.040328     -7.234935      4.062963
  H      -4.615751     -6.066803      1.617092
  H      -4.585671     -7.752984      2.161953
  H      -1.822344     -3.930273      1.610594
  H      -3.413186     -4.514341      1.119509
  H      -1.414330     -5.762079      3.068022
  H      -2.119174     -6.487412      1.605989
  C      -3.774320     -2.438604      2.762067
  C      -3.603163     -1.898304      1.454497
  C      -4.118720     -0.672168      1.080204
  Cl     -3.813923     -0.166345     -0.538371
  C      -4.844097      0.158757      1.991645
  C      -5.549477      1.401830      1.615614
  O      -5.836488      1.732073      0.471209
  C      -5.940249      2.424126      2.701322
  O      -5.353512      2.586705      3.750754
  C      -4.942778     -0.313903      3.290346
  C      -4.444870     -1.568334      3.712510
  C      -4.710930     -1.887622      5.058163
  O      -4.490112     -2.997286      5.644103
  C      -6.719079     -4.236987      4.101918
  C      -7.273269     -3.886448      5.344836
  C      -8.224484     -2.878852      5.458887
  Cl     -8.792449     -2.498253      7.047143
  C      -8.659498     -2.156528      4.322847
  C      -9.615649     -1.026476      4.369666
  O     -10.546087     -0.903543      5.153329
  C      -9.363802      0.177789      3.440447
  O      -8.256203      0.511605      3.071611
  C      -8.136098     -2.536698      3.085319
  C      -7.201900     -3.566487      2.939733
  C      -6.655744     -3.797633      1.589421
  O      -7.071103     -3.259019      0.574282
  C      -2.140291     -6.007165      7.119281
  C      -0.871355     -6.471722      7.555979
  C      -0.407677     -6.217850      8.836139
  Cl      1.205858     -6.714940      9.188877
  C      -1.194065     -5.524668      9.805981
  C      -0.765914     -5.283391     11.198869
  O       0.064068     -5.944208     11.812124
  C      -1.342854     -4.070622     11.958946
  O      -1.881600     -3.114406     11.442915
  C      -2.471297     -5.135270      9.403917
  C      -2.961068     -5.354582      8.107552
  C      -4.355909     -5.183241      7.860976
  O      -4.903256     -5.278057      6.737335
  H      -3.067511     -2.456559      0.692591
  H      -6.761033      3.092977      2.351796
  H      -5.476473      0.282040      4.028469
  H      -5.185250     -1.110997      5.677571
  H      -6.924337     -4.403049      6.235540
  H     -10.277146      0.793087      3.267439
  H      -8.437309     -2.009143      2.178477
  H      -5.792282     -4.496380      1.531817
  H      -0.205163     -6.982791      6.864021
  H      -1.118509     -4.129727     13.050557
  H      -3.140961     -4.672058     10.128320
  H      -5.010329     -5.022601      8.737532
  N      -1.856972     -3.596690      5.424568
  H      -1.793373     -3.431332      6.433167
  H      -1.855766     -2.679825      4.970138
  H      -0.990366     -4.064049      5.147803
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286544023506
  N      -3.348611     -3.686564      3.072199
  C      -2.724395     -4.443435      1.980751
  C      -2.324466     -5.820975      2.462336
  N      -3.399858     -6.400964      3.315134
  C      -4.623173     -6.706711      2.504891
  C      -5.858347     -6.420526      3.336001
  N      -5.666047     -5.167604      4.070014
  Mo     -3.817418     -4.777309      4.825553
  N      -2.591944     -6.198631      5.855630
  C      -1.951606     -7.256640      5.076581
  C      -2.920571     -7.638770      3.987123
  H      -1.753214     -8.134084      5.711288
  H      -0.978348     -6.938495      4.659958
  H      -3.797329     -8.130032      4.430307
  H      -2.469536     -8.319845      3.247188
  H      -6.746822     -6.377169      2.687386
  H      -6.039499     -7.236329      4.060281
  H      -4.613904     -6.065910      1.616074
  H      -4.584212     -7.751811      2.161536
  H      -1.821773     -3.929260      1.609771
  H      -3.412486     -4.515033      1.120607
  H      -1.413516     -5.759691      3.070993
  H      -2.115718     -6.486668      1.608244
  C      -3.776501     -2.439134      2.761008
  C      -3.608776     -1.900096      1.452361
  C      -4.126158     -0.674647      1.077799
  Cl     -3.825932     -0.171563     -0.542526
  C      -4.848374      0.157616      1.990077
  C      -5.551546      1.402141      1.614567
  O      -5.846427      1.728714      0.471274
  C      -5.929003      2.430663      2.699316
  O      -5.341289      2.588605      3.748820
  C      -4.944152     -0.313683      3.289330
  C      -4.446447     -1.568257      3.711247
  C      -4.712092     -1.887107      5.056990
  O      -4.491823     -2.996855      5.642548
  C      -6.719294     -4.237966      4.102927
  C      -7.272273     -3.885480      5.345856
  C      -8.224080     -2.878402      5.459106
  Cl     -8.791310     -2.494670      7.046973
  C      -8.660304     -2.157930      4.322428
  C      -9.617536     -1.028663      4.367332
  O     -10.551274     -0.907362      5.147230
  C      -9.361734      0.176990      3.440277
  O      -8.252553      0.509937      3.075242
  C      -8.137369     -2.539175      3.085144
  C      -7.202821     -3.568619      2.940234
  C      -6.656841     -3.799491      1.589729
  O      -7.072269     -3.260370      0.574887
  C      -2.140345     -6.006861      7.118966
  C      -0.870742     -6.470507      7.554528
  C      -0.406470     -6.217351      8.834684
  Cl      1.207647     -6.713766      9.185790
  C      -1.193049     -5.526135      9.805808
  C      -0.764490     -5.285329     11.198633
  O       0.067954     -5.944421     11.810454
  C      -1.342708     -4.074046     11.960150
  O      -1.883312     -3.118184     11.445416
  C      -2.470976     -5.137813      9.404770
  C      -2.961144     -5.356100      8.108433
  C      -4.356081     -5.184670      7.862203
  O      -4.902439     -5.276898      6.737910
  H      -3.074260     -2.458707      0.689979
  H      -6.742460      3.107927      2.348467
  H      -5.474358      0.283979      4.028617
  H      -5.185395     -1.110098      5.676739
  H      -6.922369     -4.400548      6.237108
  H     -10.274127      0.793210      3.265478
  H      -8.439639     -2.012987      2.177840
  H      -5.793433     -4.498207      1.531669
  H      -0.204362     -6.980599      6.861999
  H      -1.117593     -4.133967     13.051565
  H      -3.140964     -4.676269     10.129965
  H      -5.011097     -5.026462      8.738716
  N      -1.859305     -3.594472      5.431581
  H      -1.802892     -3.422682      6.439324
  H      -1.857089     -2.680536      4.971368
  H      -0.989237     -4.061508      5.162858
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286555230522
  N      -3.346575     -3.684962      3.074076
  C      -2.722488     -4.441376      1.982368
  C      -2.323065     -5.819033      2.463771
  N      -3.399683     -6.398889      3.315412
  C      -4.623018     -6.703680      2.504884
  C      -5.858180     -6.418304      3.336201
  N      -5.665649     -5.166479      4.071895
  Mo     -3.816847     -4.776834      4.827852
  N      -2.592197     -6.199839      5.855923
  C      -1.952459     -7.257626      5.076084
  C      -2.921718     -7.637936      3.986279
  H      -1.754638     -8.135675      5.710135
  H      -0.979065     -6.939701      4.659690
  H      -3.799108     -8.128791      4.428630
  H      -2.471109     -8.318572      3.245683
  H      -6.746424     -6.373195      2.687365
  H      -6.039865     -7.235257      4.059033
  H      -4.613675     -6.062533      1.616381
  H      -4.584242     -7.748564      2.160790
  H      -1.820014     -3.927101      1.611208
  H      -3.411051     -4.512909      1.122528
  H      -1.413047     -5.757623      3.073719
  H      -2.113527     -6.484922      1.610067
  C      -3.776089     -2.438249      2.762034
  C      -3.608874     -1.899520      1.453258
  C      -4.128913     -0.675392      1.077804
  Cl     -3.828557     -0.171828     -0.542339
  C      -4.854276      0.155099      1.988873
  C      -5.562544      1.395861      1.611670
  O      -5.862913      1.717609      0.468425
  C      -5.936764      2.428369      2.693931
  O      -5.348020      2.588538      3.742482
  C      -4.948536     -0.314977      3.288683
  C      -4.447645     -1.567846      3.711656
  C      -4.713119     -1.886580      5.057406
  O      -4.492182     -2.996234      5.642833
  C      -6.718199     -4.235978      4.104035
  C      -7.269657     -3.880665      5.346846
  C      -8.220071     -2.872186      5.459036
  Cl     -8.785209     -2.484108      7.046650
  C      -8.656899     -2.153565      4.321551
  C      -9.613803     -1.023892      4.365099
  O     -10.547032     -0.900962      5.145264
  C      -9.359613      0.178628      3.433351
  O      -8.251107      0.509149      3.064153
  C      -8.135506     -2.537403      3.084474
  C      -7.201765     -3.567820      2.940576
  C      -6.656120     -3.800198      1.590138
  O      -7.069790     -3.259658      0.575286
  C      -2.139876     -6.009001      7.119198
  C      -0.870057     -6.473084      7.553558
  C      -0.404796     -6.220864      8.833584
  Cl      1.209593     -6.717619      9.182952
  C      -1.190651     -5.530245      9.805735
  C      -0.760993     -5.289604     11.198243
  O       0.071221     -5.949284     11.809757
  C      -1.340157     -4.079650     11.961125
  O      -1.881247     -3.123493     11.447451
  C      -2.468924     -5.141771      9.405889
  C      -2.959980     -5.358936      8.109726
  C      -4.354863     -5.186241      7.864004
  O      -4.901020     -5.275877      6.739374
  H      -3.072918     -2.457344      0.691293
  H      -6.749228      3.105956      2.341229
  H      -5.480269      0.282143      4.027330
  H      -5.187039     -1.109944      5.677167
  H      -6.919335     -4.394322      6.238747
  H     -10.272337      0.793551      3.255899
  H      -8.437627     -2.012141      2.176510
  H      -5.794741     -4.501261      1.531820
  H      -0.204243     -6.982869      6.860245
  H      -1.114674     -4.140595     13.052414
  H      -3.138449     -4.680785     10.131899
  H      -5.009983     -5.029335      8.740644
  N      -1.859759     -3.594137      5.439840
  H      -1.811564     -3.413614      6.447761
  H      -1.853835     -2.683579      4.972222
  H      -0.987109     -4.063713      5.182277
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286537125575
  N      -3.336101     -3.682562      3.072390
  C      -2.708813     -4.440016      1.983293
  C      -2.315450     -5.818476      2.466700
  N      -3.398308     -6.394201      3.313287
  C      -4.620072     -6.694292      2.498838
  C      -5.856578     -6.409859      3.328155
  N      -5.663530     -5.160908      4.068426
  Mo     -3.815141     -4.773141      4.827383
  N      -2.595619     -6.200521      5.855300
  C      -1.959643     -7.261541      5.076651
  C      -2.928369     -7.636350      3.984503
  H      -1.767295     -8.140456      5.711112
  H      -0.984045     -6.948170      4.661965
  H      -3.809670     -8.123008      4.423560
  H      -2.479061     -8.318352      3.244360
  H      -6.742962     -6.360066      2.677149
  H      -6.041434     -7.229192      4.047413
  H      -4.608135     -6.050835      1.612018
  H      -4.581857     -7.738116      2.151412
  H      -1.803782     -3.927593      1.616059
  H      -3.394675     -4.510135      1.121130
  H      -1.408905     -5.758489      3.081865
  H      -2.103454     -6.486155      1.615105
  C      -3.762274     -2.435516      2.756227
  C      -3.584781     -1.897585      1.448627
  C      -4.103418     -0.674307      1.068290
  Cl     -3.788226     -0.167174     -0.547859
  C      -4.839198      0.154354      1.971760
  C      -5.553445      1.388016      1.585345
  O      -5.862081      1.695598      0.440328
  C      -5.922963      2.431081      2.659276
  O      -5.338318      2.591078      3.710059
  C      -4.941257     -0.312932      3.271974
  C      -4.439706     -1.563581      3.700563
  C      -4.712026     -1.880533      5.045141
  O      -4.493129     -2.989497      5.632653
  C      -6.719040     -4.233554      4.108093
  C      -7.269504     -3.887570      5.353953
  C      -8.225227     -2.884872      5.472882
  Cl     -8.789077     -2.507317      7.063581
  C      -8.669721     -2.164057      4.339952
  C      -9.636805     -1.043201      4.391050
  O     -10.569001     -0.932674      5.174136
  C      -9.395825      0.165039      3.463307
  O      -8.289924      0.511212      3.100776
  C      -8.148467     -2.538086      3.099892
  C      -7.208658     -3.562156      2.948996
  C      -6.663410     -3.783615      1.596536
  O      -7.079367     -3.236874      0.585840
  C      -2.143197     -6.011239      7.118876
  C      -0.875316     -6.480175      7.553603
  C      -0.409079     -6.229190      8.833548
  Cl      1.203247     -6.732198      9.183376
  C      -1.192319     -5.535054      9.805230
  C      -0.761547     -5.294678     11.197415
  O       0.069615     -5.955873     11.808753
  C      -1.333764     -4.080174     11.958182
  O      -1.873616     -3.123896     11.443391
  C      -2.469166     -5.142143      9.405230
  C      -2.961058     -5.357846      8.109132
  C      -4.354940     -5.178829      7.862699
  O      -4.900612     -5.264906      6.737457
  H      -3.041383     -2.454569      0.691300
  H      -6.729331      3.112061      2.299076
  H      -5.481017      0.283798      4.005202
  H      -5.189291     -1.103563      5.661902
  H      -6.914480     -4.403811      6.242446
  H     -10.312865      0.775478      3.293413
  H      -8.454952     -2.009768      2.195061
  H      -5.800172     -4.481561      1.531866
  H      -0.211701     -6.993132      6.860527
  H      -1.111075     -4.141827     13.050017
  H      -3.137045     -4.678555     10.131119
  H      -5.010257     -5.019864      8.738778
  N      -1.861314     -3.591115      5.455404
  H      -1.833697     -3.389196      6.462372
  H      -1.843536     -2.689451      4.969817
  H      -0.984086     -4.068832      5.226397
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286562150294
  N      -3.341245     -3.683005      3.074512
  C      -2.716871     -4.439955      1.983548
  C      -2.319666     -5.817597      2.465939
  N      -3.398875     -6.395764      3.315360
  C      -4.621687     -6.698176      2.503378
  C      -5.857491     -6.412533      3.333655
  N      -5.664365     -5.162249      4.071711
  Mo     -3.815420     -4.774971      4.829945
  N      -2.593694     -6.201536      5.856723
  C      -1.955446     -7.259920      5.076461
  C      -2.924471     -7.636854      3.985539
  H      -1.759494     -8.138779      5.709923
  H      -0.981378     -6.943212      4.660711
  H      -3.803688     -8.126003      4.426066
  H      -2.474568     -8.317508      3.244537
  H      -6.744471     -6.364306      2.683320
  H      -6.041511     -7.230645      4.054532
  H      -4.610977     -6.056643      1.615152
  H      -4.583542     -7.742760      2.158260
  H      -1.813802     -3.926550      1.612819
  H      -3.405533     -4.511319      1.123728
  H      -1.411439     -5.756133      3.078494
  H      -2.108762     -6.484587      1.613497
  C      -3.770971     -2.436955      2.759711
  C      -3.600676     -1.899498      1.450893
  C      -4.122867     -0.677250      1.072285
  Cl     -3.815527     -0.171297     -0.545714
  C      -4.854617      0.151542      1.979401
  C      -5.570178      1.385878      1.596996
  O      -5.880395      1.696717      0.453264
  C      -5.946534      2.423036      2.674338
  O      -5.360871      2.586405      3.724049
  C      -4.949840     -0.315592      3.280243
  C      -4.445618     -1.565917      3.706678
  C      -4.711305     -1.882898      5.052515
  O      -4.489749     -2.991919      5.639017
  C      -6.717050     -4.231905      4.105430
  C      -7.269609     -3.879804      5.348724
  C      -8.221528     -2.872997      5.462180
  Cl     -8.787207     -2.488244      7.050523
  C      -8.659564     -2.153171      4.325981
  C      -9.621077     -1.027362      4.371299
  O     -10.551532     -0.907508      5.155219
  C      -9.370068      0.178542      3.443260
  O      -8.261554      0.516293      3.080621
  C      -8.136578     -2.533341      3.088435
  C      -7.200474     -3.561562      2.943091
  C      -6.650449     -3.787046      1.593280
  O      -7.061441     -3.241896      0.579721
  C      -2.141144     -6.012484      7.120170
  C      -0.872206     -6.479320      7.554082
  C      -0.406230     -6.228776      8.834190
  Cl      1.207155     -6.728973      9.183131
  C      -1.190666     -5.537324      9.806853
  C      -0.759967     -5.297742     11.199216
  O       0.073209     -5.957568     11.809275
  C      -1.333083     -4.084206     11.960932
  O      -1.871476     -3.126892     11.446575
  C      -2.468341     -5.146365      9.407517
  C      -2.959966     -5.361604      8.111250
  C      -4.354043     -5.184702      7.864919
  O      -4.899476     -5.270283      6.739454
  H      -3.060278     -2.456373      0.691374
  H      -6.759671      3.097605      2.317362
  H      -5.485537      0.281492      4.016121
  H      -5.185662     -1.105952      5.671535
  H      -6.919472     -4.395060      6.239714
  H     -10.283931      0.791919      3.266547
  H      -8.438261     -2.006434      2.181305
  H      -5.787684     -4.486156      1.533793
  H      -0.207675     -6.990108      6.860277
  H      -1.104716     -4.143693     13.051708
  H      -3.136916     -4.684727     10.133988
  H      -5.009784     -5.027864      8.741048
  N      -1.859430     -3.594145      5.452319
  H      -1.830704     -3.390210      6.457576
  H      -1.840650     -2.693736      4.965121
  H      -0.983421     -4.072831      5.224432
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286559774947
  N      -3.344645     -3.682461      3.075640
  C      -2.719016     -4.438900      1.984607
  C      -2.322323     -5.817416      2.465673
  N      -3.400424     -6.396119      3.315906
  C      -4.623720     -6.698428      2.504617
  C      -5.858778     -6.413811      3.336111
  N      -5.665136     -5.162885      4.072856
  Mo     -3.816065     -4.774845      4.830135
  N      -2.592433     -6.200997      5.856671
  C      -1.955322     -7.259795      5.076015
  C      -2.925258     -7.636885      3.985886
  H      -1.758942     -8.138596      5.709371
  H      -0.981522     -6.943354      4.659252
  H      -3.804049     -8.126028      4.427300
  H      -2.475998     -8.317691      3.244627
  H      -6.746328     -6.366823      2.686485
  H      -6.041570     -7.231382      4.057928
  H      -4.614446     -6.055284      1.617450
  H      -4.585111     -7.742437      2.157861
  H      -1.815154     -3.925504      1.615832
  H      -3.406392     -4.508811      1.123724
  H      -1.413055     -5.757078      3.076940
  H      -2.112475     -6.483485      1.612197
  C      -3.772442     -2.435290      2.762516
  C      -3.598365     -1.895258      1.455142
  C      -4.118856     -0.672058      1.077743
  Cl     -3.806431     -0.161815     -0.537924
  C      -4.852805      0.155381      1.984684
  C      -5.567600      1.390564      1.602490
  O      -5.869095      1.705431      0.457471
  C      -5.944119      2.426779      2.680538
  O      -5.355398      2.590335      3.728542
  C      -4.951782     -0.314280      3.284348
  C      -4.448788     -1.565600      3.709691
  C      -4.715631     -1.884089      5.054983
  O      -4.492045     -2.992885      5.641305
  C      -6.718507     -4.233246      4.106325
  C      -7.270186     -3.879076      5.349363
  C      -8.221490     -2.871443      5.461856
  Cl     -8.784501     -2.484014      7.050433
  C      -8.659484     -2.153053      4.324451
  C      -9.617487     -1.024315      4.368585
  O     -10.548966     -0.901273      5.150870
  C      -9.370625      0.174682      3.431117
  O      -8.264269      0.507579      3.057436
  C      -8.138182     -2.536545      3.087169
  C      -7.203329     -3.565957      2.943108
  C      -6.657266     -3.798269      1.592916
  O      -7.072789     -3.260299      0.577388
  C      -2.138933     -6.011849      7.119705
  C      -0.870067     -6.479462      7.553214
  C      -0.403302     -6.228648      8.832924
  Cl      1.209896     -6.729684      9.181454
  C      -1.186725     -5.536045      9.805595
  C      -0.755313     -5.296586     11.197759
  O       0.073828     -5.959942     11.809447
  C      -1.331235     -4.085443     11.961126
  O      -1.872439     -3.129015     11.448056
  C      -2.464155     -5.144020      9.406744
  C      -2.956697     -5.359677      8.110851
  C      -4.350917     -5.182865      7.865869
  O      -4.898382     -5.270641      6.741525
  H      -3.055450     -2.450321      0.696119
  H      -6.754808      3.104089      2.323630
  H      -5.489831      0.281145      4.019873
  H      -5.191864     -1.108330      5.674032
  H      -6.919076     -4.392498      6.241017
  H     -10.286826      0.782134      3.246119
  H      -8.440694     -2.011720      2.179118
  H      -5.796523     -4.500199      1.534339
  H      -0.206327     -6.990936      6.859181
  H      -1.108257     -4.148516     13.052814
  H      -3.131782     -4.681242     10.133374
  H      -5.005223     -5.024201      8.742772
  N      -1.860155     -3.593162      5.447815
  H      -1.829317     -3.390081      6.451394
  H      -1.840636     -2.693194      4.960947
  H      -0.985895     -4.073323      5.218600
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286565807939
  N      -3.343064     -3.681879      3.075522
  C      -2.718480     -4.438503      1.984206
  C      -2.321030     -5.816552      2.465585
  N      -3.398932     -6.395614      3.315887
  C      -4.622245     -6.698346      2.504717
  C      -5.857595     -6.412791      3.335736
  N      -5.664131     -5.161717      4.072344
  Mo     -3.814977     -4.774779      4.830757
  N      -2.592226     -6.201750      5.857075
  C      -1.953946     -7.259463      5.075965
  C      -2.923318     -7.636530      3.985507
  H      -1.756886     -8.138476      5.708833
  H      -0.980381     -6.941864      4.659574
  H      -3.801997     -8.126213      4.426544
  H      -2.473609     -8.316767      3.244008
  H      -6.744912     -6.365678      2.685777
  H      -6.040840     -7.230161      4.057657
  H      -4.612474     -6.056448      1.616715
  H      -4.583927     -7.742790      2.159214
  H      -1.815183     -3.925113      1.614030
  H      -3.406922     -4.509056      1.124203
  H      -1.411968     -5.755399      3.077022
  H      -2.110800     -6.482875      1.612417
  C      -3.772719     -2.435562      2.761659
  C      -3.601768     -1.896865      1.453311
  C      -4.124531     -0.674757      1.075447
  Cl     -3.816549     -0.166530     -0.541680
  C      -4.857898      0.152780      1.982749
  C      -5.575183      1.386367      1.600430
  O      -5.880309      1.699102      0.455799
  C      -5.952216      2.423336      2.677712
  O      -5.366060      2.586767      3.727152
  C      -4.953460     -0.315263      3.283227
  C      -4.448427     -1.565597      3.708937
  C      -4.712793     -1.883258      5.054762
  O      -4.488698     -2.991994      5.640966
  C      -6.716696     -4.231430      4.105581
  C      -7.266192     -3.874986      5.349003
  C      -8.216357     -2.866373      5.461630
  Cl     -8.776591     -2.476218      7.050578
  C      -8.655687     -2.149163      4.324024
  C      -9.613174     -1.020019      4.367990
  O     -10.542731     -0.894941      5.152300
  C      -9.367544      0.177223      3.427896
  O      -8.260376      0.514705      3.060670
  C      -8.136573     -2.534700      3.086466
  C      -7.202466     -3.564760      2.942269
  C      -6.657523     -3.797346      1.591695
  O      -7.071226     -3.256417      0.576987
  C      -2.139349     -6.013054      7.120357
  C      -0.870431     -6.480310      7.554073
  C      -0.404354     -6.230243      8.834189
  Cl      1.208988     -6.730663      9.182912
  C      -1.188583     -5.538817      9.807076
  C      -0.757790     -5.299901     11.199534
  O       0.071618     -5.963050     11.811093
  C      -1.334135     -4.089125     11.963208
  O      -1.872483     -3.131158     11.450031
  C      -2.466068     -5.147194      9.407944
  C      -2.957837     -5.361967      8.111624
  C      -4.351725     -5.184688      7.865525
  O      -4.897774     -5.270442      6.740256
  H      -3.059934     -2.452393      0.693841
  H      -6.767354      3.096096      2.322171
  H      -5.490265      0.280784      4.019140
  H      -5.187831     -1.107225      5.674387
  H      -6.914331     -4.387639      6.240833
  H     -10.282337      0.789090      3.250777
  H      -8.439963     -2.010780      2.178196
  H      -5.794228     -4.496000      1.533012
  H      -0.206118     -6.990945      6.859960
  H      -1.107296     -4.150632     13.054190
  H      -3.134282     -4.685305     10.134596
  H      -5.007207     -5.027307      8.741742
  N      -1.858649     -3.594555      5.450883
  H      -1.835939     -3.380977      6.453001
  H      -1.833156     -2.699439      4.955096
  H      -0.983298     -4.078757      5.234540
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286562464590
  N      -3.336052     -3.680673      3.074161
  C      -2.711100     -4.438295      1.984028
  C      -2.315869     -5.816152      2.466947
  N      -3.396683     -6.393426      3.314810
  C      -4.618972     -6.694076      2.501415
  C      -5.855431     -6.407168      3.330421
  N      -5.661886     -5.157306      4.069159
  Mo     -3.812955     -4.773091      4.830529
  N      -2.594244     -6.202859      5.857361
  C      -1.956315     -7.261098      5.076671
  C      -2.924529     -7.635793      3.984498
  H      -1.761512     -8.140720      5.709395
  H      -0.981710     -6.944628      4.661933
  H      -3.804938     -8.124089      4.423568
  H      -2.474782     -8.316241      3.243222
  H      -6.741495     -6.357736      2.678933
  H      -6.041111     -7.225245      4.050874
  H      -4.606609     -6.052618      1.613171
  H      -4.581593     -7.738634      2.156133
  H      -1.807054     -3.925991      1.614200
  H      -3.399125     -4.508915      1.123644
  H      -1.408567     -5.755150      3.080893
  H      -2.104221     -6.483485      1.614970
  C      -3.766277     -2.435389      2.757228
  C      -3.594486     -1.899315      1.447986
  C      -4.118722     -0.678788      1.066965
  Cl     -3.809739     -0.173009     -0.550718
  C      -4.854798      0.149197      1.971384
  C      -5.575429      1.379266      1.584922
  O      -5.891801      1.681731      0.440606
  C      -5.955525      2.418823      2.658740
  O      -5.370892      2.587107      3.708193
  C      -4.950233     -0.315488      3.273052
  C      -4.443292     -1.563887      3.702014
  C      -4.707682     -1.879258      5.048167
  O      -4.484434     -2.987576      5.635482
  C      -6.714990     -4.227813      4.105902
  C      -7.264520     -3.876978      5.350994
  C      -8.217458     -2.871575      5.467687
  Cl     -8.779279     -2.489200      7.058036
  C      -8.660644     -2.152371      4.333066
  C      -9.624902     -1.029225      4.381628
  O     -10.548361     -0.908280      5.173720
  C      -9.380028      0.177375      3.453331
  O      -8.273170      0.518499      3.088486
  C      -8.140498     -2.531115      3.093880
  C      -7.202649     -3.557267      2.945330
  C      -6.654898     -3.779361      1.594107
  O      -7.069876     -3.234394      0.582050
  C      -2.142380     -6.015138      7.121143
  C      -0.874546     -6.484349      7.555844
  C      -0.409285     -6.235509      8.836516
  Cl      1.202963     -6.738455      9.186591
  C      -1.193409     -5.543463      9.809011
  C      -0.763255     -5.305646     11.201859
  O       0.069525     -5.966487     11.811350
  C      -1.331319     -4.088969     11.962385
  O      -1.868404     -3.131228     11.447456
  C      -2.470021     -5.149946      9.408884
  C      -2.960835     -5.363316      8.111979
  C      -4.353819     -5.182533      7.863881
  O      -4.897754     -5.264787      6.737222
  H      -3.051112     -2.455736      0.690222
  H      -6.768745      3.091153      2.297754
  H      -5.488663      0.281539      4.006972
  H      -5.182451     -1.102340      5.666891
  H      -6.911476     -4.392472      6.240705
  H     -10.296115      0.787290      3.276367
  H      -8.445614     -2.004454      2.187734
  H      -5.788286     -4.473350      1.532130
  H      -0.210364     -6.995770      6.862180
  H      -1.103532     -4.148493     13.053281
  H      -3.138324     -4.687547     10.135096
  H      -5.010852     -5.025065      8.738862
  N      -1.856856     -3.595495      5.459789
  H      -1.851184     -3.361717      6.459491
  H      -1.818944     -2.709756      4.947150
  H      -0.979312     -4.087540      5.269119
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286578699825
  N      -3.339502     -3.680190      3.076290
  C      -2.714401     -4.437295      1.985651
  C      -2.318901     -5.815625      2.467445
  N      -3.398661     -6.393504      3.316171
  C      -4.621579     -6.693925      2.503691
  C      -5.857141     -6.407935      3.334091
  N      -5.663102     -5.157818      4.072175
  Mo     -3.813670     -4.773286      4.832275
  N      -2.593352     -6.203070      5.857875
  C      -1.956333     -7.261244      5.076369
  C      -2.925672     -7.635856      3.985120
  H      -1.760852     -8.140981      5.708709
  H      -0.982140     -6.944707      4.660633
  H      -3.805548     -8.124332      4.425084
  H      -2.476664     -8.316166      3.243269
  H      -6.743855     -6.359132      2.683451
  H      -6.041743     -7.225897      4.054973
  H      -4.610486     -6.051303      1.616216
  H      -4.584125     -7.738083      2.157234
  H      -1.810253     -3.924794      1.616321
  H      -3.402251     -4.507178      1.125106
  H      -1.410737     -5.755186      3.080232
  H      -2.108169     -6.482278      1.614676
  C      -3.769602     -2.434544      2.760580
  C      -3.597027     -1.896902      1.452000
  C      -4.120861     -0.675890      1.072183
  Cl     -3.809927     -0.167552     -0.544340
  C      -4.857047      0.151397      1.977349
  C      -5.576707      1.382627      1.592088
  O      -5.887787      1.688748      0.447290
  C      -5.953304      2.422527      2.666731
  O      -5.367898      2.587471      3.716305
  C      -4.953383     -0.314884      3.278374
  C      -4.446941     -1.563979      3.706084
  C      -4.710804     -1.880360      5.052139
  O      -4.485651     -2.988552      5.639042
  C      -6.715744     -4.227753      4.106348
  C      -7.266786     -3.873985      5.349918
  C      -8.219369     -2.867795      5.463175
  Cl     -8.782333     -2.481735      7.052199
  C      -8.660265     -2.150567      4.326241
  C      -9.622340     -1.025451      4.370999
  O     -10.549412     -0.902522      5.158622
  C      -9.379705      0.174805      3.434191
  O      -8.273317      0.515737      3.067694
  C      -8.138943     -2.532827      3.088578
  C      -7.201809     -3.560069      2.943642
  C      -6.653404     -3.787429      1.593555
  O      -7.070368     -3.249466      0.578582
  C      -2.140020     -6.015295      7.121089
  C      -0.871791     -6.484704      7.554522
  C      -0.405156     -6.235781      8.834655
  Cl      1.207378     -6.738905      9.183130
  C      -1.188158     -5.543476      9.807891
  C      -0.756625     -5.305798     11.200341
  O       0.073810     -5.969050     11.810397
  C      -1.327098     -4.091541     11.962904
  O      -1.864130     -3.133100     11.449222
  C      -2.465043     -5.149631      9.409064
  C      -2.957264     -5.363080      8.112686
  C      -4.350514     -5.182473      7.866293
  O      -4.896143     -5.265621      6.740493
  H      -3.052691     -2.452101      0.694058
  H      -6.767079      3.095596      2.308588
  H      -5.491953      0.281390      4.012827
  H      -5.186147     -1.104224      5.671398
  H      -6.915127     -4.387632      6.241207
  H     -10.296734      0.782218      3.253519
  H      -8.442783     -2.008345      2.180756
  H      -5.789487     -4.485261      1.534232
  H      -0.208451     -6.996301      6.860185
  H      -1.098867     -4.152181     13.053644
  H      -3.132403     -4.686893     10.135942
  H      -5.006300     -5.024433      8.742116
  N      -1.857195     -3.595441      5.458155
  H      -1.852245     -3.358778      6.456069
  H      -1.816972     -2.711847      4.942666
  H      -0.980647     -4.089835      5.270367
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286572599651
  N      -3.340752     -3.679092      3.077892
  C      -2.714751     -4.435781      1.987231
  C      -2.319654     -5.814733      2.467992
  N      -3.398893     -6.393255      3.316881
  C      -4.622127     -6.693019      2.504630
  C      -5.857164     -6.407369      3.335777
  N      -5.662582     -5.156960      4.073187
  Mo     -3.812888     -4.773220      4.833405
  N      -2.592301     -6.203945      5.858379
  C      -1.955824     -7.261841      5.076101
  C      -2.925606     -7.635851      3.985018
  H      -1.760156     -8.141964      5.707832
  H      -0.981733     -6.945156      4.660132
  H      -3.805262     -8.124522      4.425235
  H      -2.477033     -8.315866      3.242638
  H      -6.744267     -6.359158      2.685627
  H      -6.041151     -7.225005      4.057199
  H      -4.611533     -6.049339      1.617882
  H      -4.584782     -7.736826      2.157131
  H      -1.810065     -3.923313      1.619133
  H      -3.401697     -4.504659      1.125938
  H      -1.410896     -5.755200      3.080037
  H      -2.109497     -6.480520      1.614359
  C      -3.771845     -2.433714      2.762579
  C      -3.598669     -1.895067      1.454365
  C      -4.124559     -0.675045      1.074544
  Cl     -3.812462     -0.164906     -0.541207
  C      -4.863443      0.150563      1.979366
  C      -5.585533      1.380527      1.593551
  O      -5.893011      1.687086      0.447887
  C      -5.963944      2.419936      2.667933
  O      -5.374583      2.589262      3.714602
  C      -4.959917     -0.316230      3.280193
  C      -4.451292     -1.564519      3.707873
  C      -4.713552     -1.881240      5.054128
  O      -4.484796     -2.988708      5.641134
  C      -6.715092     -4.226872      4.106772
  C      -7.264106     -3.869762      5.350273
  C      -8.215249     -2.862080      5.462741
  Cl     -8.774031     -2.471626      7.052125
  C      -8.656396     -2.146449      4.324698
  C      -9.614491     -1.018044      4.368376
  O     -10.541415     -0.890732      5.155602
  C      -9.375253      0.175469      3.422543
  O      -8.269945      0.514890      3.051316
  C      -8.137861     -2.532963      3.087120
  C      -7.202667     -3.562026      2.943197
  C      -6.658205     -3.795358      1.592573
  O      -7.070654     -3.253040      0.578097
  C      -2.138179     -6.016343      7.121252
  C      -0.869994     -6.486475      7.554179
  C      -0.402731     -6.237840      8.834105
  Cl      1.209707     -6.741678      9.181931
  C      -1.184983     -5.545121      9.807678
  C      -0.752884     -5.307921     11.200030
  O       0.073914     -5.974427     11.811434
  C      -1.326322     -4.096298     11.964531
  O      -1.867198     -3.139121     11.452526
  C      -2.461672     -5.150271      9.409364
  C      -2.954511     -5.363372      8.113145
  C      -4.347623     -5.181880      7.867386
  O      -4.894087     -5.265170      6.741917
  H      -3.051857     -2.448518      0.696958
  H      -6.774848      3.095161      2.307600
  H      -5.500469      0.278582      4.014382
  H      -5.190120     -1.106129      5.673719
  H      -6.911352     -4.381424      6.242285
  H     -10.293261      0.780648      3.239332
  H      -8.442621     -2.010553      2.178435
  H      -5.787475     -4.485023      1.535661
  H      -0.207255     -6.998423      6.859533
  H      -1.103943     -4.161046     13.056243
  H      -3.128290     -4.686860     10.136514
  H      -5.002860     -5.022928      8.743444
  N      -1.855739     -3.596423      5.457667
  H      -1.860817     -3.343996      6.450502
  H      -1.804137     -2.722023      4.928428
  H      -0.980515     -4.099146      5.288844
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286596800057
  N      -3.337306     -3.677693      3.077362
  C      -2.711141     -4.434688      1.987129
  C      -2.316759     -5.813582      2.468345
  N      -3.396971     -6.391775      3.316250
  C      -4.619828     -6.690664      2.503041
  C      -5.855384     -6.404279      3.333338
  N      -5.660994     -5.154048      4.071192
  Mo     -3.811250     -4.772129      4.833332
  N      -2.592991     -6.204711      5.858624
  C      -1.955999     -7.262171      5.076242
  C      -2.924887     -7.635059      3.984133
  H      -1.760977     -8.142746      5.707558
  H      -0.981528     -6.945338      4.661285
  H      -3.805200     -8.123490      4.423289
  H      -2.476025     -8.314820      3.241703
  H      -6.742082     -6.355675      2.682655
  H      -6.040084     -7.221952      4.054534
  H      -4.608035     -6.047271      1.616151
  H      -4.582983     -7.734565      2.155748
  H      -1.806142     -3.922661      1.619171
  H      -3.397902     -4.503491      1.125675
  H      -1.408639     -5.754037      3.081280
  H      -2.106004     -6.479602      1.615054
  C      -3.769203     -2.432885      2.760955
  C      -3.596764     -1.895263      1.452191
  C      -4.123755     -0.675983      1.071455
  Cl     -3.813058     -0.167246     -0.544997
  C      -4.863011      0.149849      1.975692
  C      -5.586127      1.378831      1.588915
  O      -5.896244      1.683002      0.443356
  C      -5.965145      2.419134      2.662286
  O      -5.380221      2.586148      3.711794
  C      -4.958476     -0.315638      3.277013
  C      -4.448896     -1.563216      3.705551
  C      -4.709999     -1.879026      5.052068
  O      -4.480789     -2.986275      5.639292
  C      -6.713621     -4.224440      4.106523
  C      -7.259585     -3.866828      5.351287
  C      -8.211402     -2.860066      5.465654
  Cl     -8.766456     -2.469180      7.056276
  C      -8.656701     -2.145865      4.328336
  C      -9.616587     -1.019164      4.373556
  O     -10.539071     -0.890642      5.165838
  C      -9.380654      0.174685      3.427324
  O      -8.276314      0.515343      3.054147
  C      -8.141041     -2.532650      3.089653
  C      -7.204807     -3.560459      2.943851
  C      -6.662922     -3.792641      1.592009
  O      -7.083606     -3.256992      0.577364
  C      -2.139595     -6.017548      7.121768
  C      -0.871896     -6.488395      7.555335
  C      -0.405368     -6.240507      8.835680
  Cl      1.206625     -6.745175      9.184331
  C      -1.187990     -5.547951      9.809077
  C      -0.756615     -5.311638     11.201820
  O       0.070243     -5.978323     11.812961
  C      -1.328052     -4.098709     11.965777
  O      -1.864157     -3.139292     11.452959
  C      -2.464251     -5.152370      9.410079
  C      -2.956241     -5.364536      8.113388
  C      -4.348773     -5.181372      7.866180
  O      -4.893674     -5.262594      6.739698
  H      -3.049837     -2.449048      0.695099
  H      -6.780126      3.090254      2.303359
  H      -5.498785      0.279759      4.010919
  H      -5.186081     -1.103696      5.671755
  H      -6.904125     -4.377699      6.242707
  H     -10.299894      0.777984      3.244161
  H      -8.448845     -2.011240      2.181420
  H      -5.794834     -4.485291      1.532114
  H      -0.208969     -7.000473      6.860951
  H      -1.100700     -4.160894     13.056611
  H      -3.131175     -4.689005     10.136962
  H      -5.005238     -5.022716      8.741327
  N      -1.853551     -3.597920      5.461465
  H      -1.872773     -3.326289      6.449486
  H      -1.788902     -2.734025      4.916429
  H      -0.978560     -4.108643      5.316742
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286578054530
  N      -3.336296     -3.675798      3.080550
  C      -2.710848     -4.432531      1.989896
  C      -2.316679     -5.811555      2.470553
  N      -3.397228     -6.389868      3.317979
  C      -4.620471     -6.686866      2.504803
  C      -5.855435     -6.399929      3.335634
  N      -5.660144     -5.150329      4.074315
  Mo     -3.809505     -4.771596      4.837074
  N      -2.593205     -6.207275      5.860472
  C      -1.956781     -7.263863      5.076533
  C      -2.925978     -7.634499      3.983994
  H      -1.762193     -8.145507      5.706512
  H      -0.982160     -6.946886      4.662045
  H      -3.806563     -8.122937      4.422587
  H      -2.477757     -8.313487      3.240483
  H      -6.742211     -6.350139      2.685162
  H      -6.040707     -7.217952      4.056287
  H      -4.608201     -6.043036      1.618225
  H      -4.584824     -7.730638      2.157042
  H      -1.805951     -3.920632      1.621420
  H      -3.398147     -4.501031      1.128819
  H      -1.408604     -5.752547      3.083543
  H      -2.106158     -6.477174      1.616889
  C      -3.771318     -2.432460      2.763221
  C      -3.601957     -1.896103      1.453543
  C      -4.132739     -0.678730      1.071991
  Cl     -3.825737     -0.171582     -0.545697
  C      -4.872683      0.146489      1.976263
  C      -5.599212      1.373301      1.588781
  O      -5.915381      1.672971      0.443722
  C      -5.977920      2.414932      2.660980
  O      -5.389731      2.586882      3.707843
  C      -4.964587     -0.317297      3.278464
  C      -4.451096     -1.562982      3.707725
  C      -4.707452     -1.877568      5.055314
  O      -4.475136     -2.984198      5.642565
  C      -6.711013     -4.218878      4.106200
  C      -7.260199     -3.859187      5.349051
  C      -8.212532     -2.852597      5.459450
  Cl     -8.773132     -2.460478      7.047841
  C      -8.655869     -2.140758      4.319967
  C      -9.618027     -1.015992      4.361111
  O     -10.539766     -0.885772      5.154083
  C      -9.382775      0.176536      3.413184
  O      -8.277464      0.523270      3.048672
  C      -8.136370     -2.528793      3.083223
  C      -7.198644     -3.555845      2.941352
  C      -6.649709     -3.786316      1.591998
  O      -7.074125     -3.260311      0.573875
  C      -2.138620     -6.021094      7.123298
  C      -0.870940     -6.493189      7.555560
  C      -0.403258     -6.246572      8.835749
  Cl      1.208589     -6.752698      9.182886
  C      -1.184601     -5.554222      9.810292
  C      -0.751838     -5.319494     11.202881
  O       0.078373     -5.984766     11.810990
  C      -1.316315     -4.102719     11.965925
  O      -1.857257     -3.145706     11.453687
  C      -2.460822     -5.157250      9.412525
  C      -2.953831     -5.367942      8.116000
  C      -4.345971     -5.182302      7.869265
  O      -4.890710     -5.260657      6.742389
  H      -3.054543     -2.449472      0.696468
  H      -6.791727      3.086493      2.300132
  H      -5.504911      0.277831      4.012534
  H      -5.182365     -1.102289      5.675965
  H      -6.908029     -4.369489      6.242019
  H     -10.301580      0.781582      3.233827
  H      -8.441689     -2.008472      2.173513
  H      -5.784024     -4.482332      1.535097
  H      -0.208982     -7.005532      6.860439
  H      -1.092026     -4.166445     13.057307
  H      -3.126819     -4.693812     10.140189
  H      -5.002505     -5.023925      8.744358
  N      -1.849491     -3.601180      5.467608
  H      -1.887364     -3.301611      6.447952
  H      -1.765912     -2.753266      4.900060
  H      -0.975916     -4.123190      5.356587
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286600123783
  N      -3.335829     -3.676298      3.079392
  C      -2.708140     -4.433316      1.989994
  C      -2.315893     -5.812889      2.471175
  N      -3.397966     -6.389979      3.317497
  C      -4.620768     -6.685414      2.503141
  C      -5.855786     -6.399168      3.333817
  N      -5.660488     -5.149854      4.073010
  Mo     -3.809806     -4.770952      4.835685
  N      -2.594620     -6.207165      5.860105
  C      -1.959713     -7.265354      5.077083
  C      -2.929006     -7.635012      3.984157
  H      -1.766941     -8.146961      5.707662
  H      -0.984328     -6.950319      4.662847
  H      -3.810600     -8.121990      4.422343
  H      -2.481332     -8.314925      3.241155
  H      -6.742581     -6.349382      2.683390
  H      -6.040919     -7.217483      4.054185
  H      -4.608009     -6.039913      1.617759
  H      -4.585207     -7.728585      2.153558
  H      -1.801982     -3.921888      1.623967
  H      -3.393387     -4.501035      1.127249
  H      -1.408326     -5.754814      3.085054
  H      -2.105126     -6.478710      1.617719
  C      -3.768803     -2.432294      2.761751
  C      -3.595044     -1.895051      1.452993
  C      -4.122682     -0.676405      1.071145
  Cl     -3.809458     -0.167564     -0.544846
  C      -4.863814      0.149169      1.974023
  C      -5.586591      1.377945      1.585629
  O      -5.897581      1.679867      0.439759
  C      -5.963374      2.420302      2.657663
  O      -5.377578      2.587325      3.706690
  C      -4.960545     -0.315804      3.275439
  C      -4.449835     -1.562494      3.705200
  C      -4.709007     -1.877128      5.052323
  O      -4.476798     -2.983380      5.640370
  C      -6.712825     -4.220020      4.107217
  C      -7.262866     -3.864441      5.350832
  C      -8.218093     -2.860771      5.463370
  Cl     -8.780002     -2.474046      7.052582
  C      -8.663435     -2.147857      4.325289
  C      -9.628790     -1.025965      4.368679
  O     -10.551487     -0.900155      5.161234
  C      -9.397609      0.168764      3.422624
  O      -8.294130      0.516120      3.053108
  C      -8.142629     -2.531706      3.087776
  C      -7.202349     -3.556084      2.943738
  C      -6.653967     -3.783763      1.593658
  O      -7.075090     -3.251004      0.577681
  C      -2.139714     -6.020334      7.122758
  C      -0.872657     -6.493753      7.555457
  C      -0.404540     -6.246375      8.835343
  Cl      1.206628     -6.754333      9.182965
  C      -1.184858     -5.551875      9.809167
  C      -0.751792     -5.316631     11.201600
  O       0.075499     -5.984252     11.811132
  C      -1.316491     -4.099929     11.964553
  O      -1.849360     -3.139057     11.451064
  C      -2.460557     -5.153596      9.411082
  C      -2.954002     -5.365052      8.114832
  C      -4.346072     -5.178433      7.868389
  O      -4.891480     -5.258179      6.741953
  H      -3.045811     -2.448201      0.697080
  H      -6.776237      3.093459      2.297800
  H      -5.502080      0.279434      4.008585
  H      -5.185448     -1.101948      5.671928
  H      -6.909340     -4.375781      6.242663
  H     -10.319555      0.767333      3.237753
  H      -8.449631     -2.010532      2.179081
  H      -5.782014     -4.471908      1.536315
  H      -0.211525     -7.007884      6.860865
  H      -1.085094     -4.160031     13.054650
  H      -3.125887     -4.688567     10.138345
  H      -5.001984     -5.018150      8.743619
  N      -1.850000     -3.600602      5.465630
  H      -1.888683     -3.300471      6.445400
  H      -1.764854     -2.753564      4.897258
  H      -0.977029     -4.124205      5.355897
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286590838627
  N      -3.336475     -3.677236      3.076407
  C      -2.709608     -4.434051      1.986506
  C      -2.314773     -5.812929      2.467665
  N      -3.394520     -6.391810      3.315654
  C      -4.617574     -6.690559      2.502471
  C      -5.853028     -6.403113      3.332839
  N      -5.658774     -5.152081      4.069642
  Mo     -3.808609     -4.771905      4.831856
  N      -2.592481     -6.205339      5.858868
  C      -1.954127     -7.261878      5.076502
  C      -2.921867     -7.634861      3.983371
  H      -1.759408     -8.142821      5.707457
  H      -0.979257     -6.944488      4.662875
  H      -3.801933     -8.124142      4.422100
  H      -2.472198     -8.314207      3.241060
  H      -6.740289     -6.355969      2.682814
  H      -6.037036     -7.219940      4.055207
  H      -4.605269     -6.047468      1.615416
  H      -4.581316     -7.734681      2.155831
  H      -1.804521     -3.921717      1.619028
  H      -3.395504     -4.503002      1.124413
  H      -1.406212     -5.753795      3.080002
  H      -2.104286     -6.478269      1.613735
  C      -3.770430     -2.433227      2.760188
  C      -3.601779     -1.896440      1.450544
  C      -4.131054     -0.678054      1.070062
  Cl     -3.827096     -0.172943     -0.548871
  C      -4.868035      0.148350      1.975857
  C      -5.589912      1.378937      1.590814
  O      -5.897450      1.686610      0.445570
  C      -5.973608      2.414970      2.666436
  O      -5.391297      2.580640      3.717664
  C      -4.960390     -0.316869      3.277486
  C      -4.449087     -1.563856      3.705547
  C      -4.705999     -1.878817      5.053074
  O      -4.474345     -2.985404      5.640552
  C      -6.711211     -4.222619      4.105770
  C      -7.252307     -3.861377      5.351649
  C      -8.203041     -2.853775      5.467297
  Cl     -8.751784     -2.458676      7.058993
  C      -8.651868     -2.141837      4.329876
  C      -9.609280     -1.013301      4.375835
  O     -10.527820     -0.879943      5.172005
  C      -9.374603      0.178131      3.426182
  O      -8.271193      0.516101      3.047823
  C      -8.141445     -2.532452      3.090192
  C      -7.206591     -3.561240      2.943289
  C      -6.670487     -3.797112      1.589808
  O      -7.096988     -3.266176      0.575189
  C      -2.140115     -6.017748      7.122297
  C      -0.872919     -6.488767      7.557217
  C      -0.407641     -6.240732      8.838012
  Cl      1.203942     -6.745596      9.188316
  C      -1.191100     -5.547904      9.810526
  C      -0.761324     -5.311912     11.203825
  O       0.063977     -5.979418     11.816139
  C      -1.334125     -4.099492     11.967572
  O      -1.874797     -3.142450     11.455125
  C      -2.466796     -5.151941      9.410086
  C      -2.957441     -5.364215      8.112939
  C      -4.349655     -5.180833      7.864295
  O      -4.893327     -5.262598      6.737276
  H      -3.056726     -2.450800      0.692524
  H      -6.794592      3.080846      2.311417
  H      -5.499171      0.278400      4.012590
  H      -5.180900     -1.103308      5.673443
  H      -6.893677     -4.370153      6.243056
  H     -10.294223      0.781163      3.243866
  H      -8.452590     -2.013041      2.181982
  H      -5.800179     -4.486882      1.529097
  H      -0.209415     -7.001408      6.863793
  H      -1.114149     -4.164925     13.059726
  H      -3.134330     -4.688146     10.136137
  H      -5.006992     -5.021540      8.738665
  N      -1.847610     -3.600729      5.455563
  H      -1.872353     -3.320698      6.440908
  H      -1.774722     -2.742424      4.902915
  H      -0.974592     -4.117375      5.321182
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286599263392
  N      -3.336192     -3.676985      3.077563
  C      -2.708127     -4.433505      1.988097
  C      -2.314413     -5.812779      2.469222
  N      -3.395419     -6.391082      3.316094
  C      -4.618236     -6.688227      2.502113
  C      -5.853598     -6.401689      3.332586
  N      -5.659249     -5.151419      4.070597
  Mo     -3.808883     -4.771731      4.832967
  N      -2.593755     -6.206461      5.859348
  C      -1.956606     -7.263652      5.076878
  C      -2.924616     -7.635054      3.983366
  H      -1.763101     -8.144971      5.707673
  H      -0.981282     -6.947365      4.663462
  H      -3.805501     -8.123415      4.421461
  H      -2.475503     -8.314577      3.240877
  H      -6.740745     -6.353665      2.682484
  H      -6.037809     -7.219288      4.054024
  H      -4.605665     -6.043705      1.616085
  H      -4.582168     -7.731796      2.153776
  H      -1.802483     -3.921216      1.621946
  H      -3.393147     -4.501926      1.125247
  H      -1.406467     -5.754184      3.082510
  H      -2.103521     -6.478151      1.615427
  C      -3.769854     -2.432971      2.761000
  C      -3.599034     -1.895676      1.451891
  C      -4.127604     -0.677066      1.071065
  Cl     -3.819719     -0.170402     -0.546652
  C      -4.866407      0.148738      1.975758
  C      -5.588026      1.379031      1.589674
  O      -5.896049      1.685470      0.444206
  C      -5.970860      2.416255      2.664446
  O      -5.383015      2.587047      3.711765
  C      -4.960889     -0.316901      3.277120
  C      -4.449737     -1.563754      3.705720
  C      -4.707590     -1.878746      5.053108
  O      -4.475338     -2.985071      5.640889
  C      -6.711831     -4.222005      4.106050
  C      -7.256044     -3.862817      5.351167
  C      -8.208702     -2.856920      5.465752
  Cl     -8.762176     -2.464821      7.056556
  C      -8.656654     -2.144869      4.328110
  C      -9.617422     -1.019140      4.373235
  O     -10.537485     -0.888928      5.168156
  C      -9.384197      0.173916      3.425293
  O      -8.280515      0.517136      3.052556
  C      -8.142552     -2.532988      3.089143
  C      -7.205439     -3.559919      2.943199
  C      -6.665077     -3.792806      1.590829
  O      -7.091481     -3.263219      0.575439
  C      -2.140586     -6.018950      7.122540
  C      -0.873568     -6.490931      7.556909
  C      -0.407342     -6.242829      8.837362
  Cl      1.203999     -6.748936      9.186971
  C      -1.189641     -5.548991      9.810069
  C      -0.758775     -5.313047     11.203065
  O       0.067127     -5.980626     11.814512
  C      -1.328245     -4.098647     11.966140
  O      -1.862051     -3.138381     11.452510
  C      -2.465285     -5.152202      9.410258
  C      -2.956861     -5.364496      8.113461
  C      -4.349076     -5.180091      7.865518
  O      -4.893285     -5.261525      6.738723
  H      -3.052299     -2.449432      0.694628
  H      -6.783684      3.089170      2.304047
  H      -5.500919      0.278078      4.011559
  H      -5.183407     -1.103489      5.673100
  H      -6.898958     -4.372341      6.242716
  H     -10.304267      0.776861      3.245139
  H      -8.452536     -2.013097      2.180775
  H      -5.795667     -4.483813      1.530860
  H      -0.210942     -7.004486      6.863315
  H      -1.099551     -4.159587     13.056759
  H      -3.132077     -4.687761     10.136567
  H      -5.005906     -5.020247      8.740169
  N      -1.848040     -3.601207      5.458547
  H      -1.876550     -3.317167      6.443010
  H      -1.772168     -2.745140      4.902703
  H      -0.974961     -4.119685      5.329831
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286582614317
  N      -3.336042     -3.675698      3.081785
  C      -2.707793     -4.432277      1.992458
  C      -2.316392     -5.812209      2.473347
  N      -3.399493     -6.388708      3.318821
  C      -4.622595     -6.681888      2.504283
  C      -5.856888     -6.396178      3.335852
  N      -5.660952     -5.147780      4.076428
  Mo     -3.809317     -4.770778      4.838259
  N      -2.596124     -6.209356      5.861420
  C      -1.962612     -7.267764      5.077613
  C      -2.932363     -7.635078      3.984216
  H      -1.771268     -8.150186      5.707502
  H      -0.986681     -6.953831      4.663810
  H      -3.814663     -8.121351      4.421734
  H      -2.485488     -8.314813      3.240572
  H      -6.743974     -6.345220      2.685951
  H      -6.042050     -7.215307      4.055287
  H      -4.609735     -6.034946      1.619915
  H      -4.587922     -7.724527      2.153055
  H      -1.801399     -3.920721      1.627162
  H      -3.392605     -4.499653      1.129323
  H      -1.409211     -5.754946      3.087836
  H      -2.105688     -6.477902      1.619783
  C      -3.770254     -2.432300      2.763708
  C      -3.596896     -1.895297      1.454873
  C      -4.125386     -0.677035      1.072782
  Cl     -3.811980     -0.168213     -0.543220
  C      -4.866909      0.148221      1.975421
  C      -5.589680      1.376792      1.586705
  O      -5.900700      1.678480      0.440799
  C      -5.960974      2.422024      2.657821
  O      -5.375653      2.585737      3.707656
  C      -4.963192     -0.316451      3.277026
  C      -4.451303     -1.562494      3.707124
  C      -4.708286     -1.876442      5.054871
  O      -4.474185     -2.982147      5.643191
  C      -6.712432     -4.216883      4.107868
  C      -7.267008     -3.861501      5.349571
  C      -8.224213     -2.859382      5.458516
  Cl     -8.793220     -2.473643      7.045442
  C      -8.667583     -2.148133      4.318719
  C      -9.636874     -1.029547      4.358465
  O     -10.561699     -0.905815      5.148841
  C      -9.406437      0.165735      3.412880
  O      -8.302876      0.516426      3.046981
  C      -8.141389     -2.530906      3.083126
  C      -7.198517     -3.553459      2.942579
  C      -6.642814     -3.778463      1.594948
  O      -7.060892     -3.246555      0.577260
  C      -2.139571     -6.022682      7.123566
  C      -0.872635     -6.497524      7.554983
  C      -0.402724     -6.250211      8.834262
  Cl      1.208176     -6.760083      9.180305
  C      -1.181036     -5.554449      9.808727
  C      -0.745986     -5.319403     11.200586
  O       0.084170     -5.985661     11.807708
  C      -1.304106     -4.098740     11.962031
  O      -1.838872     -3.139091     11.448201
  C      -2.456758     -5.154856      9.411988
  C      -2.951928     -5.366161      8.116389
  C      -4.344020     -5.177778      7.871297
  O      -4.890298     -5.256655      6.745223
  H      -3.047048     -2.448106      0.699145
  H      -6.774263      3.095714      2.299922
  H      -5.504958      0.278582      4.010184
  H      -5.184105     -1.101131      5.674814
  H      -6.916648     -4.372825      6.242566
  H     -10.329489      0.761850      3.225703
  H      -8.445962     -2.010150      2.173333
  H      -5.768091     -4.463499      1.541397
  H      -0.212974     -7.012997      6.859988
  H      -1.072764     -4.158312     13.052171
  H      -3.120761     -4.688886     10.139850
  H      -4.999040     -5.016734      8.747048
  N      -1.847489     -3.603046      5.468865
  H      -1.893002     -3.294578      6.446371
  H      -1.755736     -2.760969      4.893943
  H      -0.975179     -4.130514      5.370110
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286606164872
  N      -3.335082     -3.676144      3.078799
  C      -2.706831     -4.432730      1.989501
  C      -2.314081     -5.812239      2.470615
  N      -3.396006     -6.389860      3.316787
  C      -4.618933     -6.685366      2.502488
  C      -5.853955     -6.398765      3.333282
  N      -5.659010     -5.149168      4.072304
  Mo     -3.808062     -4.771151      4.834573
  N      -2.594590     -6.207766      5.860128
  C      -1.958445     -7.265169      5.077150
  C      -2.926690     -7.634836      3.983276
  H      -1.766004     -8.147064      5.707471
  H      -0.982713     -6.949668      4.664082
  H      -3.808171     -8.122568      4.420850
  H      -2.478179     -8.314287      3.240362
  H      -6.741109     -6.349686      2.683291
  H      -6.038578     -7.216847      4.054061
  H      -4.605960     -6.040168      1.616934
  H      -4.583606     -7.728683      2.153330
  H      -1.800883     -3.920714      1.623714
  H      -3.391608     -4.500860      1.126432
  H      -1.406507     -5.754256      3.084484
  H      -2.103188     -6.477694      1.616891
  C      -3.769675     -2.432666      2.761428
  C      -3.598927     -1.895890      1.452107
  C      -4.128626     -0.677983      1.070546
  Cl     -3.820371     -0.171455     -0.547158
  C      -4.868357      0.147594      1.974592
  C      -5.591067      1.376896      1.587517
  O      -5.901480      1.680859      0.442054
  C      -5.971282      2.416323      2.661112
  O      -5.386019      2.584077      3.710358
  C      -4.962361     -0.317168      3.276307
  C      -4.449991     -1.563255      3.705639
  C      -4.706302     -1.877425      5.053467
  O      -4.472715     -2.983279      5.641587
  C      -6.711110     -4.219233      4.106860
  C      -7.257082     -3.860251      5.351306
  C      -8.210914     -2.855367      5.464570
  Cl     -8.767113     -2.463883      7.054598
  C      -8.658670     -2.144268      4.326284
  C      -9.621727     -1.020473      4.369989
  O     -10.542836     -0.891685      5.163924
  C      -9.390383      0.172358      3.421342
  O      -8.287186      0.517401      3.048910
  C      -8.142287     -2.531667      3.088030
  C      -7.203615     -3.557380      2.943366
  C      -6.659754     -3.788279      1.592025
  O      -7.084717     -3.258571      0.576086
  C      -2.140390     -6.020570      7.123014
  C      -0.873591     -6.493842      7.556577
  C      -0.406234     -6.246136      8.836712
  Cl      1.204795     -6.753933      9.185274
  C      -1.187153     -5.551455      9.809903
  C      -0.755040     -5.315708     11.202542
  O       0.070924     -5.983785     11.813358
  C      -1.322318     -4.100290     11.965607
  O      -1.857903     -3.140791     11.452389
  C      -2.462667     -5.153401      9.410929
  C      -2.955291     -5.365187      8.114458
  C      -4.347328     -5.178865      7.867160
  O      -4.891915     -5.259081      6.740428
  H      -3.051173     -2.449322      0.695343
  H      -6.786516      3.087303      2.302523
  H      -5.502928      0.277796      4.010380
  H      -5.181664     -1.101987      5.673593
  H      -6.901122     -4.369756      6.243268
  H     -10.311937      0.772093      3.238122
  H      -8.451538     -2.012014      2.179256
  H      -5.787513     -4.475909      1.533779
  H      -0.211987     -7.008279      6.862664
  H      -1.095462     -4.162393     13.056545
  H      -3.128501     -4.688226     10.137651
  H      -5.003749     -5.018458      8.741997
  N      -1.846053     -3.602660      5.462013
  H      -1.883527     -3.306246      6.442724
  H      -1.761578     -2.753789      4.896390
  H      -0.973583     -4.126012      5.348796
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286607126774
  N      -3.336103     -3.676453      3.078806
  C      -2.707483     -4.432582      1.989399
  C      -2.314258     -5.812113      2.470271
  N      -3.395825     -6.390198      3.316599
  C      -4.618810     -6.686100      2.502488
  C      -5.853817     -6.399912      3.333463
  N      -5.659235     -5.150089      4.072214
  Mo     -3.808325     -4.771615      4.834171
  N      -2.594726     -6.207847      5.860103
  C      -1.958069     -7.264960      5.077164
  C      -2.926031     -7.634966      3.983118
  H      -1.765410     -8.146818      5.707472
  H      -0.982377     -6.949122      4.664247
  H      -3.807354     -8.123075      4.420590
  H      -2.477148     -8.314239      3.240265
  H      -6.741139     -6.351384      2.683656
  H      -6.037937     -7.217923      4.054459
  H      -4.606201     -6.040768      1.617032
  H      -4.583193     -7.729357      2.153180
  H      -1.801687     -3.920107      1.623883
  H      -3.392102     -4.500779      1.126212
  H      -1.406572     -5.753998      3.083985
  H      -2.103318     -6.477357      1.616395
  C      -3.770548     -2.432763      2.762121
  C      -3.600064     -1.895479      1.453005
  C      -4.129412     -0.677188      1.072132
  Cl     -3.821662     -0.170339     -0.545564
  C      -4.868663      0.148201      1.976738
  C      -5.590707      1.378130      1.590506
  O      -5.897801      1.684909      0.444878
  C      -5.970397      2.417103      2.664713
  O      -5.383898      2.584965      3.713277
  C      -4.962691     -0.317321      3.278209
  C      -4.450574     -1.563714      3.706905
  C      -4.706806     -1.878328      5.054706
  O      -4.473126     -2.984255      5.642635
  C      -6.711375     -4.220175      4.106366
  C      -7.256653     -3.859992      5.350761
  C      -8.210032     -2.854626      5.463635
  Cl     -8.765280     -2.461476      7.053571
  C      -8.658041     -2.144325      4.324955
  C      -9.620541     -1.020027      4.368214
  O     -10.540766     -0.889892      5.162942
  C      -9.388237      0.172502      3.419378
  O      -8.284878      0.516109      3.046121
  C      -8.142528     -2.533070      3.086763
  C      -7.204363     -3.559310      2.942521
  C      -6.661849     -3.792158      1.590969
  O      -7.087072     -3.263003      0.574854
  C      -2.140794     -6.020441      7.123077
  C      -0.873950     -6.493317      7.556929
  C      -0.406890     -6.245261      8.837110
  Cl      1.204173     -6.752649      9.186121
  C      -1.188147     -5.550617      9.810033
  C      -0.756360     -5.314776     11.202766
  O       0.071005     -5.981631     11.813023
  C      -1.322097     -4.098020     11.964846
  O      -1.856995     -3.138525     11.450896
  C      -2.463705     -5.152971      9.410768
  C      -2.956078     -5.365184      8.114273
  C      -4.348260     -5.179677      7.866883
  O      -4.892866     -5.260688      6.740258
  H      -3.052874     -2.448865      0.695793
  H      -6.785024      3.088959      2.306439
  H      -5.502978      0.277383      4.012691
  H      -5.182198     -1.103021      5.674978
  H      -6.900303     -4.368764      6.242990
  H     -10.309094      0.773645      3.237250
  H      -8.452175     -2.014180      2.177689
  H      -5.790183     -4.480510      1.532759
  H      -0.212096     -7.007731      6.863236
  H      -1.093931     -4.158776     13.055587
  H      -3.129816     -4.687912     10.137300
  H      -5.004659     -5.019308      8.741762
  N      -1.846034     -3.603060      5.459911
  H      -1.878733     -3.314453      6.443111
  H      -1.766194     -2.749675      4.900448
  H      -0.973363     -4.123952      5.337628
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670594-4Xsd/orca E -7699.286605863274
  N      -3.335386     -3.676233      3.078940
  C      -2.706720     -4.432475      1.989645
  C      -2.313844     -5.812050      2.470624
  N      -3.395772     -6.389816      3.316711
  C      -4.618775     -6.685155      2.502451
  C      -5.853698     -6.398774      3.333451
  N      -5.658911     -5.149158      4.072532
  Mo     -3.807796     -4.771364      4.834454
  N      -2.595001     -6.208231      5.860323
  C      -1.958587     -7.265416      5.077290
  C      -2.926527     -7.634895      3.983054
  H      -1.766332     -8.147452      5.707476
  H      -0.982722     -6.949839      4.664577
  H      -3.808078     -8.122783      4.420308
  H      -2.477784     -8.314170      3.240122
  H      -6.741010     -6.349900      2.683666
  H      -6.038008     -7.216896      4.054267
  H      -4.605905     -6.039711      1.617075
  H      -4.583481     -7.728374      2.152999
  H      -1.800824     -3.920125      1.624196
  H      -3.391252     -4.500653      1.126387
  H      -1.406310     -5.754129      3.084574
  H      -2.102887     -6.477387      1.616826
  C      -3.770233     -2.432780      2.761895
  C      -3.600011     -1.895840      1.452607
  C      -4.129786     -0.677823      1.071425
  Cl     -3.822261     -0.171348     -0.546435
  C      -4.869101      0.147657      1.975872
  C      -5.591337      1.377380      1.589368
  O      -5.900142      1.682973      0.443892
  C      -5.971500      2.416331      2.663426
  O      -5.385561      2.584187      3.712297
  C      -4.962787     -0.317448      3.277519
  C      -4.450253     -1.563561      3.706511
  C      -4.705748     -1.877732      5.054546
  O      -4.471654     -2.983463      5.642662
  C      -6.710879     -4.219082      4.106640
  C      -7.256352     -3.859053      5.351013
  C      -8.210125     -2.854084      5.463842
  Cl     -8.765773     -2.461277      7.053734
  C      -8.658436     -2.143993      4.325160
  C      -9.621749     -1.020394      4.368349
  O     -10.542532     -0.891199      5.162583
  C      -9.390511      0.172142      3.419258
  O      -8.287417      0.516874      3.046281
  C      -8.142518     -2.532353      3.087012
  C      -7.203844     -3.558143      2.942791
  C      -6.660569     -3.790044      1.591371
  O      -7.086018     -3.261127      0.575225
  C      -2.140816     -6.020868      7.123223
  C      -0.874091     -6.494178      7.556932
  C      -0.406754     -6.246219      8.837039
  Cl      1.204181     -6.754177      9.185810
  C      -1.187618     -5.551223      9.810025
  C      -0.755541     -5.315277     11.202646
  O       0.070987     -5.982836     11.813265
  C      -1.321869     -4.099035     11.965094
  O      -1.856940     -3.139501     11.451402
  C      -2.463094     -5.153157      9.410912
  C      -2.955707     -5.365233      8.114492
  C      -4.347807     -5.179037      7.867191
  O      -4.892444     -5.259675      6.740551
  H      -3.052649     -2.449240      0.695532
  H      -6.786452      3.087746      2.305048
  H      -5.503047      0.277386      4.011922
  H      -5.180783     -1.102235      5.674861
  H      -6.900102     -4.367905      6.243224
  H     -10.312009      0.772133      3.236572
  H      -8.452231     -2.013466      2.177955
  H      -5.788274     -4.477612      1.533254
  H      -0.212520     -7.008923      6.863217
  H      -1.094379     -4.160391     13.055942
  H      -3.128935     -4.687794     10.137502
  H      -5.004127     -5.018417      8.742077
  N      -1.844888     -3.603756      5.460626
  H      -1.880079     -3.311844      6.442800
  H      -1.762603     -2.752307      4.898566
  H      -0.972407     -4.126033      5.342569
