114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.407857903015
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
  N      -4.464246     -2.718375      5.123639
  N      -4.672976     -1.729275      5.858109
  H      -5.109613     -1.834899      6.773948
  H      -4.412625     -0.788293      5.562575
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.444041904529
  N      -2.613091     -3.616250      2.683333
  C      -1.945643     -4.606879      1.843661
  C      -2.283149     -6.022180      2.283089
  N      -3.698333     -6.078410      2.664580
  C      -4.578536     -5.962192      1.500868
  C      -5.966697     -5.532973      1.946017
  N      -5.912975     -4.517580      2.998081
  Mo     -4.064798     -4.403820      3.896526
  N      -3.191595     -5.681263      5.215721
  C      -3.296994     -7.085550      4.847677
  C      -3.995598     -7.247030      3.497024
  H      -3.868882     -7.666677      5.595113
  H      -2.306223     -7.569270      4.783106
  H      -5.081205     -7.283066      3.644056
  H      -3.679995     -8.183700      3.007478
  H      -6.477140     -5.159468      1.042469
  H      -6.539324     -6.422872      2.271036
  H      -4.166353     -5.176506      0.858238
  H      -4.624037     -6.902438      0.925691
  H      -0.847073     -4.514412      1.897993
  H      -2.206609     -4.480065      0.776748
  H      -1.692352     -6.259291      3.172001
  H      -2.044884     -6.752289      1.491692
  C      -2.456392     -2.256914      2.122413
  C      -1.000167     -1.966653      1.681265
  C       0.065118     -2.089292      2.774403
  C       1.460101     -1.826057      2.200112
  C       2.583026     -2.064544      3.196634
  Cl      2.806914     -3.824187      3.520605
  C      -2.909227     -1.202455      3.150264
  C      -2.998097      0.225860      2.613522
  C      -3.975562      0.288742      1.440680
  C      -3.552608     -0.691873      0.349487
  C      -3.406708     -2.113879      0.892788
  C      -7.274464     -4.220148      3.476075
  C      -7.830047     -5.346011      4.422342
  C      -6.972649     -5.641567      5.654040
  C      -7.177660     -7.046082      6.229748
  C      -8.572160     -7.215065      6.812165
  Cl     -8.759135     -8.839868      7.565790
  C      -7.339684     -2.887785      4.251555
  C      -6.962182     -1.697447      3.365740
  C      -7.940956     -1.575197      2.197701
  C      -7.956945     -2.882168      1.401958
  C      -8.298670     -4.059975      2.319416
  C      -2.549189     -5.424534      6.517825
  C      -3.656648     -5.500769      7.609482
  C      -3.293728     -5.058380      9.025867
  C      -4.510742     -5.142346      9.951361
  C      -4.207842     -4.709184     11.377448
  Cl     -3.061488     -5.841963     12.186638
  C      -1.430559     -6.437444      6.863519
  C      -0.189307     -6.191072      6.005186
  C       0.491288     -4.870888      6.414751
  C      -0.505302     -3.926563      7.101815
  C      -1.896628     -4.008214      6.471957
  H      -0.735435     -2.634342      0.850744
  H      -0.967592     -0.948394      1.280003
  H       0.032655     -3.090261      3.224769
  H      -0.128841     -1.362340      3.573328
  H       1.626477     -2.459334      1.318562
  H       1.524996     -0.778324      1.872181
  H       2.373165     -1.597770      4.164159
  H       3.543738     -1.709026      2.813403
  H      -3.910812     -1.508596      3.454935
  H      -2.245203     -1.243865      4.022363
  H      -2.012252      0.592033      2.296695
  H      -3.343129      0.887760      3.419653
  H      -4.017800      1.307238      1.032833
  H      -4.984169      0.024504      1.794746
  H      -2.603486     -0.359877     -0.092781
  H      -4.297535     -0.697536     -0.457990
  H      -3.058687     -2.760511      0.075735
  H      -4.389616     -2.487351      1.217857
  H      -8.834422     -5.040116      4.737345
  H      -7.942027     -6.265935      3.830938
  H      -7.191501     -4.908786      6.441788
  H      -5.913332     -5.523551      5.368761
  H      -6.441650     -7.225640      7.024074
  H      -7.019901     -7.802954      5.449428
  H      -9.347573     -7.143856      6.044475
  H      -8.765003     -6.484567      7.604210
  H      -6.687184     -2.954006      5.122100
  H      -8.369493     -2.758928      4.610904
  H      -6.956009     -0.768792      3.952744
  H      -5.953782     -1.870509      2.965317
  H      -7.655329     -0.738871      1.545662
  H      -8.950918     -1.369672      2.581578
  H      -6.965769     -3.036457      0.952657
  H      -8.690280     -2.824664      0.586458
  H      -8.393669     -4.986350      1.739709
  H      -9.279704     -3.874861      2.776736
  H      -4.502430     -4.896912      7.250723
  H      -3.999100     -6.545009      7.654005
  H      -2.504027     -5.699358      9.434676
  H      -2.918739     -4.026308      9.023457
  H      -4.898187     -6.170001      9.959712
  H      -5.309032     -4.486370      9.573431
  H      -3.731162     -3.724156     11.405881
  H      -5.109871     -4.703647     11.996061
  H      -1.787126     -7.468345      6.762849
  H      -1.158927     -6.309801      7.916524
  H      -0.489873     -6.132504      4.950522
  H       0.513219     -7.028709      6.097914
  H       1.326912     -5.072369      7.097246
  H       0.910789     -4.386362      5.524455
  H      -0.141528     -2.893125      7.030765
  H      -0.569919     -4.167633      8.170700
  H      -2.542371     -3.291146      6.991070
  H      -1.832308     -3.720793      5.414533
  N      -4.392709     -2.835695      5.149671
  N      -4.582124     -1.861792      5.930323
  H      -5.006045     -1.993872      6.853514
  H      -4.325235     -0.906474      5.655739
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.465987709694
  N      -2.598913     -3.607659      2.684834
  C      -1.919186     -4.602905      1.822875
  C      -2.235866     -6.027310      2.258823
  N      -3.671585     -6.087502      2.659829
  C      -4.576036     -5.970983      1.485155
  C      -5.958593     -5.540267      1.953175
  N      -5.893363     -4.510494      3.023815
  Mo     -4.039036     -4.378514      3.918725
  N      -3.165938     -5.676310      5.214910
  C      -3.256103     -7.105099      4.852221
  C      -3.963252     -7.279348      3.504821
  H      -3.819026     -7.687239      5.604509
  H      -2.258429     -7.575624      4.792816
  H      -5.051612     -7.324020      3.659920
  H      -3.646811     -8.212189      3.009010
  H      -6.479455     -5.163841      1.057205
  H      -6.532034     -6.425903      2.286213
  H      -4.168866     -5.183241      0.836242
  H      -4.624393     -6.910515      0.909476
  H      -0.820874     -4.498240      1.865924
  H      -2.193591     -4.467464      0.760873
  H      -1.632654     -6.267241      3.143056
  H      -2.002840     -6.755421      1.464080
  C      -2.451401     -2.231347      2.111415
  C      -0.995727     -1.955116      1.664213
  C       0.077767     -2.075787      2.754147
  C       1.472546     -1.825755      2.170252
  C       2.605235     -2.061526      3.157096
  Cl      2.827734     -3.824676      3.497545
  C      -2.892548     -1.158157      3.133851
  C      -2.986773      0.264488      2.579110
  C      -3.981970      0.310128      1.416290
  C      -3.571351     -0.684605      0.329857
  C      -3.416430     -2.101620      0.888675
  C      -7.279366     -4.218410      3.498182
  C      -7.855191     -5.341995      4.443276
  C      -7.064244     -5.662909      5.718131
  C      -7.314382     -7.067621      6.280745
  C      -8.737470     -7.225950      6.793713
  Cl     -8.980257     -8.853621      7.534541
  C      -7.362497     -2.877118      4.265063
  C      -6.980553     -1.681649      3.377636
  C      -7.942884     -1.579199      2.189239
  C      -7.934644     -2.894422      1.397252
  C      -8.281573     -4.072179      2.319458
  C      -2.519568     -5.411431      6.532000
  C      -3.631207     -5.498490      7.617822
  C      -3.276856     -5.068439      9.039865
  C      -4.502644     -5.163821      9.954211
  C      -4.223117     -4.746380     11.390600
  Cl     -3.082724     -5.884895     12.210864
  C      -1.396948     -6.426235      6.857146
  C      -0.157631     -6.161831      5.995955
  C       0.520468     -4.839993      6.426692
  C      -0.477495     -3.907829      7.137945
  C      -1.869766     -3.983624      6.507677
  H      -0.737216     -2.633096      0.834321
  H      -0.962774     -0.937225      1.250991
  H       0.044318     -3.078177      3.217653
  H      -0.108133     -1.338950      3.553153
  H       1.630431     -2.469179      1.289199
  H       1.541474     -0.776594      1.831270
  H       2.408783     -1.583998      4.126528
  H       3.566819     -1.712797      2.761592
  H      -3.896241     -1.449884      3.457017
  H      -2.218188     -1.193379      4.004411
  H      -2.001163      0.630480      2.243922
  H      -3.321256      0.938342      3.385143
  H      -4.032985      1.326618      0.994943
  H      -4.991626      0.046370      1.790993
  H      -2.625329     -0.353245     -0.130506
  H      -4.327294     -0.703624     -0.471758
  H      -3.075910     -2.761757      0.073675
  H      -4.399844     -2.472161      1.228140
  H      -8.869403     -5.021053      4.722960
  H      -7.955669     -6.264500      3.844205
  H      -7.310251     -4.925699      6.500469
  H      -5.993411     -5.567238      5.496627
  H      -6.617307     -7.258000      7.114380
  H      -7.124950     -7.827452      5.503912
  H      -9.477941     -7.144555      5.988178
  H      -8.963494     -6.492758      7.579720
  H      -6.722687     -2.931575      5.151622
  H      -8.403061     -2.757041      4.607377
  H      -6.992222     -0.748080      3.963742
  H      -5.959662     -1.838377      2.989892
  H      -7.656027     -0.738531      1.536366
  H      -8.965812     -1.383177      2.556505
  H      -6.930807     -3.042388      0.960475
  H      -8.657115     -2.848979      0.567021
  H      -8.361411     -5.007548      1.744403
  H      -9.273898     -3.891144      2.762117
  H      -4.479109     -4.890945      7.257693
  H      -3.975677     -6.547880      7.652752
  H      -2.485289     -5.713588      9.450361
  H      -2.900225     -4.031204      9.050360
  H      -4.890492     -6.196659      9.945990
  H      -5.302140     -4.502498      9.571997
  H      -3.749324     -3.756472     11.438865
  H      -5.136629     -4.749448     11.997826
  H      -1.753476     -7.460049      6.744244
  H      -1.124538     -6.311502      7.915677
  H      -0.464643     -6.089568      4.938560
  H       0.551008     -6.999877      6.070954
  H       1.362856     -5.051258      7.103462
  H       0.936375     -4.334501      5.538886
  H      -0.117537     -2.868021      7.084982
  H      -0.538316     -4.167134      8.207312
  H      -2.526156     -3.275026      7.034642
  H      -1.799059     -3.672498      5.457281
  N      -4.344625     -2.910533      5.127784
  N      -4.517250     -1.934728      5.936447
  H      -4.932604     -2.075428      6.864513
  H      -4.260610     -0.974485      5.666385
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.482746839735
  N      -2.607247     -3.618929      2.675506
  C      -1.918856     -4.614898      1.812744
  C      -2.231514     -6.039714      2.244400
  N      -3.673647     -6.098214      2.637962
  C      -4.579293     -5.975799      1.459984
  C      -5.953972     -5.543843      1.938684
  N      -5.878726     -4.512305      3.014860
  Mo     -4.038580     -4.367472      3.905125
  N      -3.195079     -5.675542      5.188312
  C      -3.279078     -7.110218      4.833263
  C      -3.977808     -7.289548      3.485783
  H      -3.847537     -7.683272      5.587000
  H      -2.279655     -7.574907      4.790617
  H      -5.068520     -7.327777      3.631554
  H      -3.663136     -8.221731      2.989558
  H      -6.482576     -5.161574      1.052099
  H      -6.528898     -6.423618      2.279167
  H      -4.166028     -5.191310      0.810458
  H      -4.629229     -6.915350      0.886286
  H      -0.822676     -4.502131      1.860461
  H      -2.192563     -4.471866      0.753027
  H      -1.635213     -6.285759      3.132356
  H      -1.999243     -6.768334      1.451231
  C      -2.466189     -2.230997      2.107241
  C      -1.008329     -1.960439      1.671426
  C       0.059409     -2.095742      2.763936
  C       1.459086     -1.851140      2.191363
  C       2.586571     -2.103352      3.178089
  Cl      2.795778     -3.874866      3.507202
  C      -2.907374     -1.165568      3.138853
  C      -2.992831      0.259765      2.585289
  C      -3.981016      0.317826      1.415980
  C      -3.570645     -0.676689      0.328277
  C      -3.424576     -2.098152      0.881976
  C      -7.257224     -4.211094      3.519209
  C      -7.794931     -5.343378      4.456691
  C      -6.958303     -5.680752      5.695937
  C      -7.188248     -7.097309      6.237773
  C      -8.591963     -7.273979      6.794449
  Cl     -8.807589     -8.920398      7.507848
  C      -7.299807     -2.876174      4.300165
  C      -6.935953     -1.673015      3.418884
  C      -7.929569     -1.550111      2.257471
  C      -7.958833     -2.856653      1.450792
  C      -8.288351     -4.043973      2.368334
  C      -2.566608     -5.395235      6.522291
  C      -3.690349     -5.469259      7.592904
  C      -3.330573     -5.029743      9.012196
  C      -4.548319     -5.099508      9.938766
  C      -4.257986     -4.669845     11.368066
  Cl     -3.122949     -5.811506     12.198206
  C      -1.454318     -6.415681      6.856842
  C      -0.204198     -6.159762      6.008913
  C       0.474467     -4.838595      6.445534
  C      -0.527071     -3.900976      7.147114
  C      -1.912628     -3.968754      6.500165
  H      -0.748419     -2.631772      0.836057
  H      -0.970979     -0.939427      1.262689
  H       0.018181     -3.101606      3.220695
  H      -0.126005     -1.366051      3.571122
  H       1.617565     -2.487214      1.303843
  H       1.538791     -0.799004      1.860370
  H       2.393517     -1.632829      4.152420
  H       3.553072     -1.758950      2.789953
  H      -3.916884     -1.449816      3.464282
  H      -2.237311     -1.209365      4.013818
  H      -2.002869      0.621841      2.255835
  H      -3.323837      0.933361      3.393561
  H      -4.025238      1.336843      0.998760
  H      -4.994011      0.061315      1.784085
  H      -2.619666     -0.347468     -0.126076
  H      -4.320450     -0.689669     -0.479931
  H      -3.081135     -2.759091      0.067875
  H      -4.412178     -2.467597      1.212502
  H      -8.801868     -5.026473      4.769924
  H      -7.914400     -6.258422      3.846886
  H      -7.173369     -4.954494      6.499580
  H      -5.891309     -5.583100      5.444954
  H      -6.463056     -7.304479      7.041916
  H      -7.021538     -7.839914      5.438004
  H      -9.362033     -7.176982      6.017885
  H      -8.795253     -6.558469      7.603634
  H      -6.634914     -2.942771      5.171028
  H      -8.329504     -2.753398      4.674598
  H      -6.921547     -0.747463      4.018162
  H      -5.926906     -1.828024      3.002368
  H      -7.655963     -0.702447      1.606748
  H      -8.940862     -1.349600      2.656032
  H      -6.969518     -3.007679      0.980616
  H      -8.704184     -2.795287      0.641629
  H      -8.395319     -4.972160      1.786612
  H      -9.266218     -3.861916      2.843810
  H      -4.531759     -4.857322      7.222182
  H      -4.048552     -6.515376      7.633239
  H      -2.542422     -5.678165      9.427132
  H      -2.940777     -3.996145      9.009769
  H      -4.949907     -6.127109      9.946381
  H      -5.345056     -4.433568      9.554849
  H      -3.774118     -3.683557     11.404962
  H      -5.168072     -4.655505     11.980944
  H      -1.817234     -7.447490      6.745865
  H      -1.196246     -6.298876      7.920113
  H      -0.499673     -6.090020      4.947046
  H       0.500202     -7.001120      6.090995
  H       1.310054     -5.053372      7.130399
  H       0.902708     -4.334364      5.562388
  H      -0.162230     -2.862029      7.099658
  H      -0.600983     -4.158102      8.217089
  H      -2.577432     -3.256206      7.010635
  H      -1.823003     -3.653869      5.451414
  N      -4.338027     -3.010366      5.037690
  N      -4.507810     -2.033212      5.861411
  H      -4.926424     -2.180420      6.782492
  H      -4.247783     -1.078057      5.595080
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.487438991263
  N      -2.630122     -3.612379      2.658019
  C      -1.938430     -4.601402      1.801224
  C      -2.234976     -6.024487      2.236899
  N      -3.664164     -6.095420      2.638628
  C      -4.579571     -5.975772      1.479802
  C      -5.945343     -5.555815      1.978187
  N      -5.861767     -4.534279      3.051681
  Mo     -4.024757     -4.347587      3.912165
  N      -3.176568     -5.658714      5.171131
  C      -3.245552     -7.087172      4.820322
  C      -3.954659     -7.276693      3.486612
  H      -3.798675     -7.659373      5.585831
  H      -2.239117     -7.532791      4.772690
  H      -5.042907     -7.318061      3.636000
  H      -3.637557     -8.206648      2.987767
  H      -6.494317     -5.165409      1.107402
  H      -6.513552     -6.435089      2.328040
  H      -4.173420     -5.192878      0.825940
  H      -4.629494     -6.917164      0.909105
  H      -0.844905     -4.470278      1.843706
  H      -2.223133     -4.458746      0.744960
  H      -1.634398     -6.271719      3.120294
  H      -2.008295     -6.752176      1.441359
  C      -2.501283     -2.221965      2.097007
  C      -1.040528     -1.953452      1.672383
  C       0.020993     -2.103526      2.766098
  C       1.425183     -1.864976      2.205815
  C       2.544870     -2.140755      3.192501
  Cl      2.728515     -3.919528      3.506258
  C      -2.942621     -1.167941      3.133592
  C      -3.020187      0.257662      2.580109
  C      -3.996339      0.322366      1.401946
  C      -3.584869     -0.672773      0.315430
  C      -3.448622     -2.095301      0.868808
  C      -7.238779     -4.216461      3.547165
  C      -7.788344     -5.356298      4.454115
  C      -6.978542     -5.685356      5.708972
  C      -7.204516     -7.105613      6.240244
  C      -8.616710     -7.305753      6.763584
  Cl     -8.826565     -8.960280      7.460516
  C      -7.286423     -2.883485      4.324755
  C      -6.910998     -1.677076      3.458696
  C      -7.869656     -1.550873      2.271056
  C      -7.887267     -2.855894      1.466082
  C      -8.237718     -4.043285      2.371697
  C      -2.564176     -5.371732      6.514408
  C      -3.698625     -5.434947      7.571392
  C      -3.338883     -5.013336      8.996215
  C      -4.555152     -5.064514      9.924203
  C      -4.257315     -4.649033     11.354224
  Cl     -3.138920     -5.814493     12.175591
  C      -1.468519     -6.407730      6.852447
  C      -0.209385     -6.171247      6.015002
  C       0.482105     -4.857418      6.446571
  C      -0.509054     -3.908632      7.143386
  C      -1.891134     -3.958278      6.488856
  H      -0.779895     -2.612987      0.829680
  H      -0.997307     -0.931055      1.269839
  H      -0.028087     -3.109982      3.215552
  H      -0.163403     -1.385029      3.581671
  H       1.583033     -2.487887      1.310176
  H       1.519024     -0.811808      1.886181
  H       2.357113     -1.678989      4.170773
  H       3.517140     -1.806406      2.813050
  H      -3.954964     -1.444158      3.455753
  H      -2.282356     -1.218797      4.013859
  H      -2.027079      0.615902      2.261692
  H      -3.350970      0.932070      3.386103
  H      -4.036720      1.341715      0.988630
  H      -5.011037      0.071749      1.761162
  H      -2.630638     -0.348477     -0.132621
  H      -4.326082     -0.680626     -0.499228
  H      -3.101644     -2.760605      0.061615
  H      -4.439470     -2.461625      1.189207
  H      -8.808036     -5.054497      4.737899
  H      -7.889003     -6.268509      3.839584
  H      -7.208131     -4.961260      6.509009
  H      -5.904365     -5.581169      5.486682
  H      -6.494153     -7.309923      7.055997
  H      -7.008319     -7.840212      5.441455
  H      -9.371465     -7.212489      5.973232
  H      -8.848836     -6.599130      7.571333
  H      -6.649260     -2.949164      5.211446
  H      -8.322769     -2.763297      4.679098
  H      -6.913025     -0.756120      4.062791
  H      -5.890587     -1.817793      3.070440
  H      -7.580298     -0.703675      1.628963
  H      -8.888605     -1.345194      2.643315
  H      -6.891455     -3.010367      1.014165
  H      -8.612499     -2.791339      0.640627
  H      -8.337012     -4.970275      1.788630
  H      -9.224757     -3.862429      2.826705
  H      -4.524592     -4.805161      7.199818
  H      -4.081868     -6.470928      7.600057
  H      -2.562091     -5.674985      9.408343
  H      -2.927964     -3.989836      9.002051
  H      -4.980746     -6.081128      9.927115
  H      -5.340322     -4.383572      9.546525
  H      -3.758435     -3.671804     11.398874
  H      -5.165066     -4.622670     11.968195
  H      -1.846276     -7.432970      6.747466
  H      -1.219464     -6.292105      7.917080
  H      -0.495974     -6.105410      4.952084
  H       0.483099     -7.020539      6.102841
  H       1.314849     -5.078283      7.131169
  H       0.917565     -4.361472      5.564568
  H      -0.131485     -2.875280      7.098744
  H      -0.590778     -4.160710      8.212516
  H      -2.550660     -3.231236      6.979897
  H      -1.784792     -3.645354      5.440303
  N      -4.304377     -3.032662      5.027585
  N      -4.454235     -2.057491      5.866415
  H      -4.859381     -2.214575      6.786449
  H      -4.196601     -1.109020      5.597159
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.490203940033
  N      -2.645207     -3.614967      2.626762
  C      -1.944336     -4.599140      1.781316
  C      -2.228445     -6.021443      2.222596
  N      -3.648118     -6.108355      2.625590
  C      -4.570585     -5.990746      1.482328
  C      -5.933035     -5.584863      1.993870
  N      -5.846919     -4.573409      3.067801
  Mo     -4.011922     -4.345540      3.898143
  N      -3.160718     -5.651482      5.149951
  C      -3.215304     -7.075743      4.804919
  C      -3.929503     -7.277320      3.479343
  H      -3.756521     -7.647223      5.579880
  H      -2.202636     -7.506237      4.754274
  H      -5.016510     -7.321590      3.630456
  H      -3.609319     -8.209524      2.984963
  H      -6.494172     -5.190114      1.133932
  H      -6.493592     -6.467791      2.346676
  H      -4.173433     -5.206875      0.825085
  H      -4.618394     -6.933218      0.911699
  H      -0.853178     -4.453135      1.825276
  H      -2.231063     -4.461493      0.724753
  H      -1.624933     -6.265540      3.104101
  H      -1.998911     -6.748626      1.426456
  C      -2.521493     -2.220532      2.077992
  C      -1.058112     -1.947665      1.658820
  C       0.007994     -2.115766      2.744005
  C       1.408282     -1.866108      2.180201
  C       2.537240     -2.168868      3.146652
  Cl      2.719012     -3.956000      3.413219
  C      -2.959400     -1.177341      3.121245
  C      -3.028734      0.250929      2.573972
  C      -3.996507      0.325111      1.390403
  C      -3.588117     -0.666988      0.300215
  C      -3.461695     -2.092033      0.849016
  C      -7.214365     -4.230130      3.577251
  C      -7.769023     -5.378386      4.463084
  C      -6.954102     -5.726383      5.706984
  C      -7.188566     -7.150537      6.223597
  C      -8.598455     -7.348816      6.751961
  Cl     -8.816516     -9.012025      7.424553
  C      -7.218035     -2.912212      4.375702
  C      -6.840471     -1.694338      3.530364
  C      -7.803051     -1.527047      2.353066
  C      -7.861893     -2.815844      1.528027
  C      -8.222898     -4.010627      2.415391
  C      -2.577278     -5.352954      6.506853
  C      -3.732114     -5.404372      7.538780
  C      -3.390789     -4.988540      8.969693
  C      -4.616472     -5.023960      9.884353
  C      -4.329796     -4.610713     11.316310
  Cl     -3.228936     -5.785209     12.148685
  C      -1.493094     -6.393424      6.872097
  C      -0.217654     -6.172958      6.057199
  C       0.471245     -4.856492      6.479422
  C      -0.523767     -3.900150      7.155329
  C      -1.894453     -3.948038      6.478790
  H      -0.800303     -2.588065      0.801372
  H      -1.013286     -0.920321      1.270367
  H      -0.036451     -3.128196      3.179005
  H      -0.172026     -1.415765      3.575679
  H       1.558040     -2.462939      1.266161
  H       1.503099     -0.806762      1.884202
  H       2.364186     -1.732112      4.138430
  H       3.506379     -1.829129      2.765357
  H      -3.973926     -1.445344      3.441441
  H      -2.305395     -1.238218      4.004440
  H      -2.032391      0.606261      2.265229
  H      -3.358279      0.924423      3.380509
  H      -4.033802      1.346632      0.983893
  H      -5.013432      0.078496      1.743715
  H      -2.631553     -0.347325     -0.144523
  H      -4.324745     -0.665881     -0.517892
  H      -3.115641     -2.759709      0.044581
  H      -4.455943     -2.453605      1.162171
  H      -8.787710     -5.077902      4.752148
  H      -7.884419     -6.280383      3.838345
  H      -7.161255     -5.007102      6.516501
  H      -5.879320     -5.633064      5.479570
  H      -6.473993     -7.373023      7.029737
  H      -7.000818     -7.875378      5.414667
  H      -9.357730     -7.237254      5.969020
  H      -8.821842     -6.652732      7.570569
  H      -6.574399     -3.002850      5.255551
  H      -8.246238     -2.782025      4.750076
  H      -6.823144     -0.787746      4.154574
  H      -5.824105     -1.831629      3.132188
  H      -7.503558     -0.675045      1.723261
  H      -8.812741     -1.302639      2.738265
  H      -6.878983     -2.984671      1.055089
  H      -8.596343     -2.720215      0.714361
  H      -8.358193     -4.923794      1.820514
  H      -9.198817     -3.816574      2.888708
  H      -4.541727     -4.762630      7.153856
  H      -4.134106     -6.432571      7.557391
  H      -2.625378     -5.655858      9.392119
  H      -2.966042     -3.971489      8.981524
  H      -5.058234     -6.032933      9.883862
  H      -5.390699     -4.335937      9.498737
  H      -3.823892     -3.638000     11.367290
  H      -5.242780     -4.575807     11.921182
  H      -1.875742     -7.416716      6.777765
  H      -1.264374     -6.267581      7.939816
  H      -0.483687     -6.123150      4.988692
  H       0.468968     -7.023921      6.167062
  H       1.297715     -5.070189      7.173180
  H       0.916414     -4.371449      5.597172
  H      -0.141439     -2.868974      7.110821
  H      -0.622207     -4.141846      8.224813
  H      -2.557494     -3.207688      6.941601
  H      -1.764469     -3.644030      5.429626
  N      -4.307420     -3.028121      5.028808
  N      -4.466419     -2.055983      5.874982
  H      -4.872766     -2.226403      6.790607
  H      -4.217023     -1.107347      5.605015
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.491417311055
  N      -2.663763     -3.603320      2.590405
  C      -1.958318     -4.586536      1.754620
  C      -2.242974     -6.006255      2.199794
  N      -3.657127     -6.098662      2.599586
  C      -4.582958     -5.967178      1.468212
  C      -5.940051     -5.572787      1.994913
  N      -5.849058     -4.580815      3.078796
  Mo     -4.010543     -4.320205      3.875402
  N      -3.166998     -5.632713      5.117349
  C      -3.229919     -7.054218      4.779623
  C      -3.948504     -7.254894      3.459290
  H      -3.766268     -7.618829      5.563287
  H      -2.217342     -7.485957      4.723698
  H      -5.035340     -7.287697      3.611753
  H      -3.638363     -8.194729      2.970620
  H      -6.513350     -5.166351      1.148537
  H      -6.495152     -6.461963      2.342161
  H      -4.190875     -5.179442      0.812819
  H      -4.635158     -6.905692      0.889389
  H      -0.868229     -4.437365      1.803634
  H      -2.241480     -4.451066      0.696150
  H      -1.638655     -6.251886      3.080097
  H      -2.011380     -6.732964      1.402462
  C      -2.520672     -2.201637      2.064611
  C      -1.045162     -1.936406      1.678367
  C      -0.009385     -2.130084      2.786097
  C       1.409844     -1.901801      2.265450
  C       2.502047     -2.246144      3.258739
  Cl      2.619028     -4.040662      3.516854
  C      -2.956581     -1.172257      3.118126
  C      -3.005101      0.264102      2.589641
  C      -3.954795      0.361233      1.394365
  C      -3.542878     -0.617700      0.294150
  C      -3.439428     -2.051250      0.825287
  C      -7.222840     -4.250889      3.594326
  C      -7.734965     -5.424976      4.466965
  C      -6.901185     -5.746388      5.704153
  C      -7.080570     -7.180431      6.216365
  C      -8.479301     -7.436394      6.748182
  Cl     -8.632228     -9.111992      7.406679
  C      -7.264122     -2.943174      4.400815
  C      -6.951694     -1.700094      3.567580
  C      -7.917628     -1.558934      2.391670
  C      -7.930391     -2.840945      1.557263
  C      -8.242243     -4.051691      2.436151
  C      -2.584671     -5.332634      6.479349
  C      -3.748526     -5.322909      7.497668
  C      -3.399461     -4.913852      8.928049
  C      -4.628309     -4.885961      9.836852
  C      -4.329502     -4.473587     11.266070
  Cl     -3.279382     -5.685017     12.110878
  C      -1.545398     -6.411977      6.870758
  C      -0.254243     -6.263162      6.066164
  C       0.484847     -4.967434      6.463684
  C      -0.473063     -3.961883      7.118473
  C      -1.840559     -3.962617      6.432931
  H      -0.775401     -2.563271      0.814187
  H      -0.978474     -0.904830      1.304709
  H      -0.080443     -3.143823      3.212724
  H      -0.200535     -1.438587      3.622522
  H       1.572829     -2.486134      1.345514
  H       1.538767     -0.841385      1.986463
  H       2.317016     -1.813151      4.249926
  H       3.491744     -1.934804      2.907365
  H      -3.977212     -1.427617      3.427131
  H      -2.315414     -1.254917      4.008492
  H      -2.001060      0.615229      2.301883
  H      -3.338467      0.931249      3.399800
  H      -3.983028      1.389262      1.004064
  H      -4.978001      0.116810      1.732060
  H      -2.577930     -0.302713     -0.135210
  H      -4.267938     -0.595257     -0.533770
  H      -3.090789     -2.716161      0.020130
  H      -4.443162     -2.403549      1.117928
  H      -8.766997     -5.172035      4.756821
  H      -7.819166     -6.326405      3.837453
  H      -7.121288     -5.036008      6.517834
  H      -5.831301     -5.615761      5.470986
  H      -6.353462     -7.382539      7.016688
  H      -6.867063     -7.892680      5.402581
  H      -9.246157     -7.346172      5.969873
  H      -8.726587     -6.755863      7.572993
  H      -6.618786     -3.014427      5.280106
  H      -8.294571     -2.859358      4.785102
  H      -6.975312     -0.802527      4.204624
  H      -5.930542     -1.774240      3.166779
  H      -7.652071     -0.690391      1.769467
  H      -8.935107     -1.373213      2.777845
  H      -6.945782     -2.971061      1.075050
  H      -8.671086     -2.766139      0.746931
  H      -8.355941     -4.965812      1.838488
  H      -9.221671     -3.893950      2.916845
  H      -4.521603     -4.644168      7.102480
  H      -4.204271     -6.328224      7.516776
  H      -2.665275     -5.609337      9.360110
  H      -2.926817     -3.917925      8.935153
  H      -5.118883     -5.872217      9.842910
  H      -5.370993     -4.168340      9.442883
  H      -3.785080     -3.521744     11.312801
  H      -5.241955     -4.396741     11.867829
  H      -1.971175     -7.419698      6.798783
  H      -1.320799     -6.275355      7.938196
  H      -0.505860     -6.229967      4.993370
  H       0.394402     -7.139821      6.201792
  H       1.302531     -5.198956      7.162268
  H       0.950939     -4.517848      5.573866
  H      -0.048540     -2.947749      7.064004
  H      -0.586892     -4.182211      8.191115
  H      -2.472443     -3.181620      6.871018
  H      -1.688351     -3.680948      5.379823
  N      -4.293585     -2.995803      5.021095
  N      -4.437034     -2.024169      5.874574
  H      -4.846725     -2.198798      6.788410
  H      -4.181530     -1.078053      5.599649
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.492374671631
  N      -2.668046     -3.598829      2.570076
  C      -1.957919     -4.574998      1.730282
  C      -2.227077     -5.996173      2.180458
  N      -3.637053     -6.102885      2.589799
  C      -4.573878     -5.968773      1.466844
  C      -5.931307     -5.585897      2.004301
  N      -5.837026     -4.611256      3.103212
  Mo     -3.993630     -4.320505      3.870408
  N      -3.142704     -5.627402      5.110368
  C      -3.193765     -7.050783      4.774096
  C      -3.916962     -7.257433      3.456279
  H      -3.720918     -7.620761      5.559635
  H      -2.177296     -7.473864      4.713717
  H      -5.002250     -7.295092      3.615864
  H      -3.606607     -8.199281      2.970885
  H      -6.510261     -5.169583      1.166122
  H      -6.481572     -6.482716      2.340187
  H      -4.192930     -5.174595      0.812723
  H      -4.625810     -6.902784      0.879835
  H      -0.868864     -4.417433      1.774032
  H      -2.246786     -4.443768      0.672355
  H      -1.611661     -6.235228      3.055010
  H      -1.991973     -6.720281      1.381193
  C      -2.521315     -2.190724      2.059269
  C      -1.050755     -1.925074      1.649606
  C       0.011352     -2.146719      2.726163
  C       1.415638     -1.904077      2.172002
  C       2.537710     -2.294306      3.113277
  Cl      2.655723     -4.098822      3.286356
  C      -2.938363     -1.168388      3.127061
  C      -2.979760      0.274205      2.613591
  C      -3.939709      0.390419      1.428868
  C      -3.550641     -0.582892      0.316080
  C      -3.456467     -2.021541      0.835409
  C      -7.211622     -4.277055      3.620756
  C      -7.737874     -5.455834      4.481582
  C      -6.919207     -5.789908      5.725246
  C      -7.123300     -7.222478      6.233107
  C      -8.531864     -7.462311      6.745660
  Cl     -8.715183     -9.138416      7.394083
  C      -7.241933     -2.980372      4.441290
  C      -6.915474     -1.731357      3.623069
  C      -7.869587     -1.568600      2.440262
  C      -7.893843     -2.843160      1.594842
  C      -8.225182     -4.055556      2.462584
  C      -2.583404     -5.318991      6.482439
  C      -3.765393     -5.308772      7.477502
  C      -3.446504     -4.898912      8.914244
  C      -4.693516     -4.876778      9.797205
  C      -4.426155     -4.462111     11.232064
  Cl     -3.381344     -5.663673     12.096668
  C      -1.545443     -6.389779      6.903389
  C      -0.235974     -6.239109      6.129706
  C       0.483578     -4.933387      6.531173
  C      -0.495282     -3.931204      7.157824
  C      -1.846328     -3.945840      6.440705
  H      -0.803312     -2.532592      0.764715
  H      -0.985649     -0.886140      1.296346
  H      -0.048293     -3.170958      3.129784
  H      -0.157090     -1.477063      3.585060
  H       1.546984     -2.449444      1.223333
  H       1.542043     -0.833643      1.932398
  H       2.388338     -1.904969      4.128373
  H       3.516868     -1.972159      2.742510
  H      -3.958380     -1.416972      3.445445
  H      -2.288705     -1.265966      4.009425
  H      -1.975331      0.620664      2.320859
  H      -3.300609      0.936575      3.432741
  H      -3.963293      1.422283      1.048129
  H      -4.961864      0.153063      1.775466
  H      -2.587556     -0.275062     -0.122846
  H      -4.285474     -0.544985     -0.502656
  H      -3.127830     -2.685599      0.021143
  H      -4.460519     -2.362910      1.140734
  H      -8.772973     -5.204028      4.762607
  H      -7.819387     -6.353216      3.845824
  H      -7.136358     -5.078081      6.538458
  H      -5.846559     -5.672239      5.501086
  H      -6.409140     -7.436301      7.042417
  H      -6.907693     -7.935886      5.420572
  H      -9.287381     -7.358558      5.957856
  H      -8.781365     -6.782258      7.570351
  H      -6.601192     -3.067107      5.322904
  H      -8.272718     -2.891459      4.824836
  H      -6.939236     -0.841244      4.270851
  H      -5.889717     -1.805202      3.230714
  H      -7.585650     -0.699223      1.827518
  H      -8.888058     -1.369897      2.818045
  H      -6.908962     -2.982552      1.114516
  H      -8.629736     -2.752486      0.781563
  H      -8.349953     -4.964274      1.858255
  H      -9.203797     -3.888999      2.942343
  H      -4.530471     -4.629963      7.068051
  H      -4.222581     -6.313444      7.486177
  H      -2.717502     -5.590522      9.361215
  H      -2.977941     -3.900894      8.930739
  H      -5.180244     -5.865212      9.793430
  H      -5.432317     -4.163244      9.388093
  H      -3.891807     -3.505110     11.290017
  H      -5.350822     -4.394507     11.816212
  H      -1.963722     -7.401061      6.831424
  H      -1.344805     -6.244440      7.974457
  H      -0.458520     -6.220542      5.049966
  H       0.414637     -7.109821      6.292309
  H       1.290845     -5.150942      7.246409
  H       0.961448     -4.486702      5.646558
  H      -0.076798     -2.914137      7.108558
  H      -0.631835     -4.146890      8.229003
  H      -2.491415     -3.162783      6.857143
  H      -1.673148     -3.672534      5.388241
  N      -4.274910     -2.997648      5.012682
  N      -4.415253     -2.025140      5.865020
  H      -4.833432     -2.198101      6.775967
  H      -4.166789     -1.078625      5.582491
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.492422239193
  N      -2.683613     -3.598273      2.539235
  C      -1.962732     -4.568066      1.696617
  C      -2.218057     -5.993362      2.148420
  N      -3.628208     -6.112796      2.564731
  C      -4.578335     -5.970901      1.449863
  C      -5.937416     -5.598194      2.000070
  N      -5.834682     -4.644821      3.120681
  Mo     -3.985094     -4.330797      3.856199
  N      -3.121999     -5.638224      5.088477
  C      -3.168187     -7.064439      4.749514
  C      -3.899921     -7.270367      3.434784
  H      -3.685754     -7.641884      5.535131
  H      -2.150085     -7.483546      4.679707
  H      -4.983466     -7.309786      3.604694
  H      -3.594075     -8.213779      2.949588
  H      -6.516922     -5.167540      1.169573
  H      -6.486744     -6.502382      2.318129
  H      -4.208725     -5.166960      0.801125
  H      -4.632199     -6.896525      0.849521
  H      -0.875056     -4.401713      1.736857
  H      -2.253819     -4.442957      0.638130
  H      -1.592905     -6.226580      3.018228
  H      -1.976552     -6.713146      1.346832
  C      -2.544987     -2.188473      2.026500
  C      -1.068002     -1.901020      1.658961
  C      -0.043169     -2.082455      2.778009
  C       1.379603     -1.842805      2.272397
  C       2.463797     -2.219778      3.262500
  Cl      2.556951     -4.020969      3.481663
  C      -3.015483     -1.159821      3.066925
  C      -3.056673      0.277836      2.539172
  C      -3.974976      0.367985      1.319749
  C      -3.537371     -0.613114      0.232125
  C      -3.445511     -2.043797      0.773360
  C      -7.199805     -4.287747      3.650613
  C      -7.752455     -5.455485      4.515467
  C      -6.939878     -5.809935      5.758049
  C      -7.192574     -7.230456      6.278883
  C      -8.609154     -7.418262      6.791161
  Cl     -8.850785     -9.082877      7.449382
  C      -7.173238     -2.998237      4.482261
  C      -6.812760     -1.754672      3.667224
  C      -7.770946     -1.552664      2.492834
  C      -7.851504     -2.821826      1.641349
  C      -8.218966     -4.025073      2.507914
  C      -2.555083     -5.332289      6.459375
  C      -3.737672     -5.303572      7.453007
  C      -3.422408     -4.902170      8.892393
  C      -4.677950     -4.869024      9.762415
  C      -4.421409     -4.463073     11.202221
  Cl     -3.393000     -5.675087     12.071236
  C      -1.531917     -6.415414      6.885771
  C      -0.212917     -6.284035      6.123835
  C       0.519538     -4.984668      6.526311
  C      -0.452612     -3.967751      7.139998
  C      -1.798555     -3.968784      6.412308
  H      -0.779515     -2.520836      0.794567
  H      -1.008136     -0.867221      1.289703
  H      -0.107942     -3.096453      3.205943
  H      -0.250725     -1.392610      3.612326
  H       1.547516     -2.401930      1.337265
  H       1.514172     -0.775430      2.022527
  H       2.281340     -1.806100      4.262652
  H       3.458845     -1.915188      2.919714
  H      -4.044629     -1.419031      3.348000
  H      -2.397238     -1.241559      3.973443
  H      -2.046863      0.637013      2.281036
  H      -3.418459      0.943216      3.338922
  H      -3.998666      1.395408      0.926255
  H      -5.006400      0.121159      1.634301
  H      -2.563522     -0.299895     -0.179055
  H      -4.246027     -0.592458     -0.610243
  H      -3.086937     -2.716342     -0.021502
  H      -4.455759     -2.388365      1.054982
  H      -8.781269     -5.182350      4.800230
  H      -7.854855     -6.351710      3.879964
  H      -7.129791     -5.085188      6.566956
  H      -5.866833     -5.728764      5.525480
  H      -6.487327     -7.461684      7.092319
  H      -7.000177     -7.958468      5.472937
  H      -9.359562     -7.293607      6.001207
  H      -8.836270     -6.725027      7.611682
  H      -6.519335     -3.114289      5.353317
  H      -8.193397     -2.876026      4.885037
  H      -6.805162     -0.868797      4.321833
  H      -5.790216     -1.856474      3.266164
  H      -7.455208     -0.693396      1.881121
  H      -8.778592     -1.313973      2.877175
  H      -6.877598     -2.995424      1.148760
  H      -8.592507     -2.700166      0.836428
  H      -8.384376     -4.926635      1.901800
  H      -9.184605     -3.824809      3.000973
  H      -4.490834     -4.611355      7.044185
  H      -4.212194     -6.300333      7.455744
  H      -2.705205     -5.603826      9.343282
  H      -2.942481     -3.909210      8.915459
  H      -5.176365     -5.851992      9.748161
  H      -5.404497     -4.144955      9.348669
  H      -3.881594     -3.509553     11.269901
  H      -5.351494     -4.393058     11.777842
  H      -1.962801     -7.422212      6.812025
  H      -1.334825     -6.272593      7.957855
  H      -0.419953     -6.269942      5.040609
  H       0.423751     -7.162383      6.301325
  H       1.320251     -5.207652      7.247529
  H       1.008314     -4.547442      5.642668
  H      -0.021125     -2.955805      7.092560
  H      -0.600853     -4.179717      8.210744
  H      -2.433585     -3.172359      6.821030
  H      -1.617299     -3.707161      5.358087
  N      -4.272719     -3.017984      4.998435
  N      -4.419965     -2.049652      5.852524
  H      -4.859873     -2.224006      6.753446
  H      -4.182860     -1.099845      5.568823
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.493483186471
  N      -2.684645     -3.573527      2.529692
  C      -1.965892     -4.545109      1.687361
  C      -2.219801     -5.969066      2.142225
  N      -3.628881     -6.087394      2.559394
  C      -4.580325     -5.944786      1.446577
  C      -5.938433     -5.576775      2.001217
  N      -5.838277     -4.625864      3.124238
  Mo     -3.985309     -4.304111      3.851851
  N      -3.126266     -5.613221      5.085928
  C      -3.169153     -7.038732      4.743345
  C      -3.900612     -7.244443      3.428902
  H      -3.687796     -7.618997      5.526065
  H      -2.150362     -7.456174      4.675194
  H      -4.984454     -7.282647      3.599095
  H      -3.595867     -8.188352      2.944403
  H      -6.520279     -5.146959      1.172431
  H      -6.484408     -6.483849      2.317329
  H      -4.213794     -5.138534      0.798809
  H      -4.634190     -6.868930      0.844342
  H      -0.877988     -4.379803      1.726512
  H      -2.257486     -4.421639      0.629159
  H      -1.594024     -6.199914      3.012425
  H      -1.977955     -6.690156      1.342076
  C      -2.524673     -2.164479      2.018225
  C      -1.047640     -1.912348      1.629978
  C      -0.012410     -2.135122      2.731465
  C       1.410321     -1.931822      2.209405
  C       2.494996     -2.369272      3.174126
  Cl      2.524897     -4.177324      3.354109
  C      -2.955304     -1.125191      3.065816
  C      -2.966269      0.313764      2.539200
  C      -3.897492      0.430166      1.331236
  C      -3.500946     -0.562258      0.237814
  C      -3.439831     -1.995561      0.777375
  C      -7.208282     -4.297225      3.660843
  C      -7.716578     -5.484526      4.524209
  C      -6.877982     -5.820021      5.754688
  C      -7.083952     -7.248909      6.273114
  C      -8.487994     -7.478395      6.803093
  Cl     -8.674899     -9.152210      7.456309
  C      -7.215663     -3.008932      4.496675
  C      -6.916218     -1.749019      3.681771
  C      -7.893768     -1.579248      2.518457
  C      -7.932258     -2.847027      1.662041
  C      -8.245490     -4.066594      2.527494
  C      -2.577201     -5.312755      6.464950
  C      -3.771287     -5.295171      7.446396
  C      -3.473010     -4.897044      8.890841
  C      -4.737102     -4.875110      9.749394
  C      -4.498001     -4.470530     11.192782
  Cl     -3.466488     -5.674756     12.069241
  C      -1.556680     -6.395615      6.896153
  C      -0.221702     -6.249192      6.164978
  C       0.495140     -4.949971      6.596892
  C      -0.496563     -3.941278      7.193578
  C      -1.825918     -3.945142      6.435783
  H      -0.789388     -2.531552      0.755689
  H      -0.965582     -0.876738      1.270139
  H      -0.101500     -3.152095      3.147641
  H      -0.188655     -1.449250      3.576401
  H       1.545398     -2.474463      1.259231
  H       1.578048     -0.863980      1.982156
  H       2.342915     -1.970666      4.185519
  H       3.495341     -2.093835      2.821904
  H      -3.986529     -1.358770      3.359691
  H      -2.327105     -1.223512      3.964274
  H      -1.950725      0.647073      2.268981
  H      -3.301206      0.987043      3.344217
  H      -3.898404      1.458204      0.938296
  H      -4.930893      0.211774      1.658865
  H      -2.524568     -0.275275     -0.186478
  H      -4.220315     -0.522034     -0.594872
  H      -3.111858     -2.677363     -0.022910
  H      -4.454656     -2.312135      1.074825
  H      -8.750596     -5.245840      4.820478
  H      -7.794993     -6.380319      3.883925
  H      -7.076957     -5.103379      6.568896
  H      -5.811406     -5.707306      5.505645
  H      -6.362124     -7.463079      7.076426
  H      -6.881640     -7.968576      5.462051
  H      -9.251912     -7.370882      6.023551
  H      -8.723258     -6.795446      7.630062
  H      -6.543882     -3.103674      5.356993
  H      -8.232849     -2.925515      4.916261
  H      -6.936759     -0.865943      4.340030
  H      -5.896949     -1.808725      3.268533
  H      -7.615855     -0.706180      1.907395
  H      -8.906147     -1.380559      2.912754
  H      -6.956969     -2.980190      1.160137
  H      -8.684939     -2.751095      0.864379
  H      -8.384085     -4.972045      1.920233
  H      -9.212972     -3.902908      3.030239
  H      -4.524870     -4.605626      7.033341
  H      -4.240650     -6.294746      7.439738
  H      -2.755301     -5.595242      9.346518
  H      -3.000523     -3.900566      8.921561
  H      -5.228115     -5.861546      9.728078
  H      -5.464848     -4.155092      9.330298
  H      -3.968105     -3.511882     11.267514
  H      -5.434312     -4.410797     11.759566
  H      -1.980661     -7.403605      6.800363
  H      -1.382040     -6.265863      7.973891
  H      -0.402277     -6.226080      5.077046
  H       0.414858     -7.126188      6.350160
  H       1.279378     -5.175168      7.335403
  H       1.003455     -4.503533      5.729062
  H      -0.069178     -2.926875      7.162656
  H      -0.668978     -4.160893      8.259260
  H      -2.472599     -3.152233      6.833221
  H      -1.623963     -3.681357      5.385882
  N      -4.264559     -2.988020      4.996170
  N      -4.404017     -2.018734      5.850495
  H      -4.878027     -2.182470      6.735722
  H      -4.168895     -1.070149      5.562101
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.493931669996
  N      -2.681792     -3.578215      2.504367
  C      -1.970384     -4.555681      1.662086
  C      -2.225172     -5.975974      2.127720
  N      -3.630976     -6.086281      2.554001
  C      -4.588355     -5.941916      1.448130
  C      -5.940710     -5.568011      2.011775
  N      -5.832779     -4.620019      3.136025
  Mo     -3.971575     -4.294315      3.843537
  N      -3.115708     -5.604015      5.080648
  C      -3.163175     -7.029592      4.738327
  C      -3.903002     -7.237673      3.429242
  H      -3.679607     -7.608431      5.523740
  H      -2.145417     -7.448455      4.666270
  H      -4.986115     -7.269273      3.606106
  H      -3.605990     -8.185456      2.947554
  H      -6.524375     -5.134219      1.186245
  H      -6.489878     -6.473157      2.328102
  H      -4.223360     -5.137679      0.796942
  H      -4.650391     -6.866365      0.847341
  H      -0.882058     -4.394984      1.694089
  H      -2.267923     -4.437477      0.605273
  H      -1.595308     -6.202650      2.995976
  H      -1.989896     -6.702902      1.330989
  C      -2.524709     -2.167227      1.999626
  C      -1.047262     -1.898026      1.624327
  C      -0.020293     -2.133957      2.730800
  C       1.408310     -1.930245      2.224739
  C       2.480198     -2.407517      3.185136
  Cl      2.480955     -4.220178      3.321058
  C      -2.974421     -1.143706      3.054939
  C      -2.992118      0.300614      2.543418
  C      -3.909381      0.425120      1.324568
  C      -3.499681     -0.557772      0.226719
  C      -3.437310     -1.994447      0.756814
  C      -7.204388     -4.297115      3.671192
  C      -7.708126     -5.495676      4.519871
  C      -6.882477     -5.818229      5.762131
  C      -7.072606     -7.248312      6.282111
  C      -8.480811     -7.500307      6.790704
  Cl     -8.649281     -9.175098      7.446807
  C      -7.227193     -3.015485      4.517654
  C      -6.933445     -1.745454      3.716463
  C      -7.901064     -1.575476      2.544607
  C      -7.922898     -2.837245      1.678468
  C      -8.233917     -4.065909      2.532629
  C      -2.566892     -5.307467      6.460980
  C      -3.763019     -5.283495      7.439685
  C      -3.470568     -4.887887      8.885735
  C      -4.741300     -4.863834      9.734751
  C      -4.513720     -4.463623     11.181214
  Cl     -3.490727     -5.670980     12.063505
  C      -1.554771     -6.396580      6.895791
  C      -0.210179     -6.254042      6.182399
  C       0.507052     -4.960068      6.629137
  C      -0.489238     -3.946652      7.210747
  C      -1.807304     -3.944594      6.433508
  H      -0.778764     -2.501286      0.742560
  H      -0.968895     -0.856360      1.281909
  H      -0.116124     -3.155453      3.133544
  H      -0.202870     -1.457804      3.582181
  H       1.545081     -2.447650      1.260795
  H       1.589404     -0.858442      2.029072
  H       2.327611     -2.031290      4.205000
  H       3.486913     -2.139191      2.845806
  H      -4.007034     -1.391014      3.337194
  H      -2.353536     -1.246253      3.958131
  H      -1.976116      0.644857      2.289820
  H      -3.342133      0.961843      3.351964
  H      -3.907822      1.456403      0.940301
  H      -4.946458      0.202969      1.637645
  H      -2.521178     -0.264117     -0.187749
  H      -4.212612     -0.514178     -0.611344
  H      -3.106505     -2.671145     -0.046401
  H      -4.452404     -2.313819      1.051290
  H      -8.750990     -5.276598      4.799635
  H      -7.758255     -6.390094      3.874524
  H      -7.103521     -5.103058      6.571957
  H      -5.815342     -5.688362      5.525302
  H      -6.360354     -7.446383      7.098273
  H      -6.844472     -7.967559      5.477641
  H      -9.234025     -7.408338      5.998876
  H      -8.740646     -6.818938      7.611595
  H      -6.559224     -3.113518      5.379522
  H      -8.246746     -2.943473      4.933642
  H      -6.971251     -0.868560      4.382184
  H      -5.909459     -1.791038      3.314609
  H      -7.621851     -0.696470      1.942575
  H      -8.918665     -1.385764      2.929338
  H      -6.942559     -2.958725      1.183624
  H      -8.669825     -2.741177      0.875449
  H      -8.360372     -4.968459      1.918333
  H      -9.206159     -3.912518      3.029432
  H      -4.511643     -4.589794      7.025291
  H      -4.238289     -6.280445      7.430365
  H      -2.757939     -5.588678      9.345433
  H      -2.995853     -3.892611      8.920052
  H      -5.235774     -5.848597      9.705740
  H      -5.462856     -4.140023      9.311451
  H      -3.983866     -3.505499     11.262453
  H      -5.454813     -4.404659     11.740088
  H      -1.981117     -7.401921      6.789586
  H      -1.391059     -6.274029      7.976361
  H      -0.373444     -6.227774      5.091660
  H       0.418852     -7.134749      6.375965
  H       1.278039     -5.191141      7.379659
  H       1.031879     -4.515379      5.770372
  H      -0.056619     -2.934331      7.187284
  H      -0.679845     -4.166105      8.273338
  H      -2.453985     -3.145486      6.817720
  H      -1.589584     -3.689826      5.384507
  N      -4.224322     -2.956530      4.975422
  N      -4.339528     -1.973965      5.818857
  H      -4.867883     -2.105350      6.678621
  H      -4.117311     -1.031531      5.501427
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.494504467545
  N      -2.688189     -3.560016      2.496771
  C      -1.971966     -4.532607      1.651980
  C      -2.219387     -5.955366      2.114667
  N      -3.624351     -6.072663      2.541642
  C      -4.584031     -5.927589      1.438147
  C      -5.937505     -5.562394      2.005726
  N      -5.833176     -4.623221      3.138392
  Mo     -3.971418     -4.284106      3.839740
  N      -3.114250     -5.597042      5.073966
  C      -3.152888     -7.021279      4.722532
  C      -3.891481     -7.228366      3.412835
  H      -3.665827     -7.608641      5.503943
  H      -2.132197     -7.432369      4.648614
  H      -4.974355     -7.264512      3.590099
  H      -3.591039     -8.173695      2.928494
  H      -6.521066     -5.123634      1.182634
  H      -6.484498     -6.471633      2.313332
  H      -4.224076     -5.117859      0.791080
  H      -4.643282     -6.848732      0.832116
  H      -0.884305     -4.367096      1.684485
  H      -2.269926     -4.413546      0.595548
  H      -1.588191     -6.179903      2.982513
  H      -1.980291     -6.679575      1.316663
  C      -2.527820     -2.148269      1.994363
  C      -1.047967     -1.884557      1.627333
  C      -0.031077     -2.136802      2.739528
  C       1.405028     -1.957533      2.245249
  C       2.458300     -2.476564      3.204759
  Cl      2.407703     -4.290507      3.316896
  C      -2.983111     -1.122115      3.044990
  C      -2.990739      0.321735      2.531738
  C      -3.896469      0.450387      1.304582
  C      -3.485494     -0.538633      0.212638
  C      -3.435250     -1.974176      0.747342
  C      -7.205207     -4.309417      3.678117
  C      -7.698138     -5.510240      4.530326
  C      -6.865099     -5.820811      5.770604
  C      -7.043450     -7.247224      6.303369
  C      -8.447996     -7.504834      6.819341
  Cl     -8.601800     -9.175028      7.490775
  C      -7.228181     -3.027937      4.525481
  C      -6.948264     -1.755749      3.722749
  C      -7.921855     -1.591691      2.554966
  C      -7.939932     -2.853452      1.688809
  C      -8.240817     -4.083379      2.544885
  C      -2.563968     -5.307045      6.455511
  C      -3.761001     -5.273019      7.432618
  C      -3.471881     -4.879005      8.879536
  C      -4.748469     -4.847015      9.719719
  C      -4.529880     -4.449380     11.168202
  Cl     -3.519500     -5.662195     12.057536
  C      -1.560930     -6.403697      6.892182
  C      -0.210216     -6.268376      6.189783
  C       0.511906     -4.981162      6.648012
  C      -0.484087     -3.961577      7.219995
  C      -1.793806     -3.950390      6.428836
  H      -0.778564     -2.485547      0.744338
  H      -0.960395     -0.841611      1.291510
  H      -0.147350     -3.157300      3.138971
  H      -0.209235     -1.459123      3.590556
  H       1.536205     -2.462433      1.273939
  H       1.612878     -0.887400      2.068807
  H       2.310725     -2.109398      4.228640
  H       3.473870     -2.232346      2.873850
  H      -4.019021     -1.366666      3.318152
  H      -2.369556     -1.225263      3.952981
  H      -1.971095      0.661554      2.287492
  H      -3.345922      0.984705      3.336593
  H      -3.883581      1.480618      0.917905
  H      -4.937749      0.237645      1.609017
  H      -2.502555     -0.252610     -0.196377
  H      -4.192799     -0.492966     -0.630019
  H      -3.106920     -2.655883     -0.052446
  H      -4.453428     -2.284872      1.041062
  H      -8.742230     -5.300079      4.812149
  H      -7.740459     -6.406526      3.887215
  H      -7.086044     -5.100796      6.576132
  H      -5.800907     -5.685874      5.524870
  H      -6.327191     -7.432031      7.119314
  H      -6.812624     -7.972463      5.505089
  H      -9.204703     -7.425329      6.029545
  H      -8.709657     -6.818350      7.635335
  H      -6.549124     -3.123392      5.379256
  H      -8.243161     -2.961893      4.953192
  H      -6.990621     -0.879455      4.388941
  H      -5.925779     -1.794477      3.317208
  H      -7.648003     -0.711817      1.951787
  H      -8.938966     -1.406514      2.942772
  H      -6.960773     -2.969409      1.190258
  H      -8.690754     -2.761763      0.889016
  H      -8.365394     -4.986842      1.931870
  H      -9.211256     -3.934110      3.046397
  H      -4.502967     -4.572998      7.016943
  H      -4.244505     -6.266070      7.422100
  H      -2.766581     -5.584229      9.343701
  H      -2.991664     -3.886562      8.915779
  H      -5.249534     -5.828388      9.685051
  H      -5.461384     -4.117615      9.291531
  H      -3.996285     -3.493774     11.253869
  H      -5.475000     -4.386605     11.719744
  H      -1.991757     -7.405886      6.778762
  H      -1.403074     -6.286892      7.974407
  H      -0.362038     -6.238615      5.097354
  H       0.410371     -7.153996      6.388360
  H       1.272392     -5.219993      7.406709
  H       1.049670     -4.538901      5.796085
  H      -0.044432     -2.952242      7.202959
  H      -0.688685     -4.181491      8.279765
  H      -2.437639     -3.144465      6.803032
  H      -1.563673     -3.704390      5.380403
  N      -4.230534     -2.952012      4.973108
  N      -4.348296     -1.971552      5.819502
  H      -4.938620     -2.093271      6.640001
  H      -4.157114     -1.027531      5.485434
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.495007008435
  N      -2.688982     -3.553301      2.483365
  C      -1.975770     -4.524786      1.633343
  C      -2.221292     -5.948818      2.094123
  N      -3.624963     -6.065380      2.527250
  C      -4.589310     -5.918359      1.427763
  C      -5.940984     -5.551626      2.000677
  N      -5.832992     -4.618858      3.139584
  Mo     -3.967673     -4.276471      3.834157
  N      -3.114731     -5.595545      5.065892
  C      -3.148234     -7.018704      4.705759
  C      -3.888144     -7.224331      3.396323
  H      -3.658729     -7.612235      5.484245
  H      -2.125539     -7.423899      4.629802
  H      -4.970479     -7.261953      3.575842
  H      -3.587129     -8.168054      2.909219
  H      -6.523086     -5.106102      1.180043
  H      -6.491096     -6.460401      2.303270
  H      -4.231131     -5.107337      0.781604
  H      -4.652137     -6.838119      0.820033
  H      -0.887975     -4.359037      1.661882
  H      -2.278303     -4.403052      0.578649
  H      -1.587110     -6.173806      2.959729
  H      -1.985677     -6.672398      1.294626
  C      -2.525679     -2.143271      1.977881
  C      -1.042174     -1.879868      1.628308
  C      -0.043581     -2.130045      2.757878
  C       1.402743     -1.975246      2.285307
  C       2.430413     -2.522965      3.256451
  Cl      2.336262     -4.336021      3.356973
  C      -2.997907     -1.111141      3.014833
  C      -3.004665      0.328678      2.491836
  C      -3.894047      0.446506      1.252078
  C      -3.467202     -0.550273      0.173533
  C      -3.420897     -1.981029      0.720344
  C      -7.200344     -4.309510      3.693750
  C      -7.686993     -5.515155      4.543038
  C      -6.836191     -5.836171      5.768413
  C      -7.013914     -7.261347      6.302196
  C      -8.411655     -7.512261      6.839397
  Cl     -8.562298     -9.181293      7.514432
  C      -7.206849     -3.034893      4.552731
  C      -6.937112     -1.754982      3.758228
  C      -7.924236     -1.579052      2.603847
  C      -7.954511     -2.832658      1.726787
  C      -8.248721     -4.069237      2.575537
  C      -2.563612     -5.309036      6.448190
  C      -3.761020     -5.275230      7.423965
  C      -3.478164     -4.877180      8.870880
  C      -4.760385     -4.850962      9.703005
  C      -4.554638     -4.451853     11.152633
  Cl     -3.543921     -5.658365     12.049959
  C      -1.558309     -6.402210      6.887947
  C      -0.202956     -6.257867      6.196741
  C       0.509306     -4.969945      6.667998
  C      -0.498165     -3.954408      7.227476
  C      -1.797775     -3.950210      6.419660
  H      -0.760728     -2.486330      0.752789
  H      -0.949104     -0.838749      1.289154
  H      -0.180228     -3.144399      3.165352
  H      -0.227177     -1.440916      3.598202
  H       1.538410     -2.475985      1.312626
  H       1.635072     -0.908640      2.120509
  H       2.277378     -2.157878      4.280168
  H       3.455753     -2.301398      2.940583
  H      -4.035888     -1.359564      3.274766
  H      -2.395209     -1.204134      3.930788
  H      -1.983343      0.671021      2.259683
  H      -3.374231      0.994796      3.287432
  H      -3.876406      1.473568      0.857809
  H      -4.939174      0.235001      1.543754
  H      -2.479935     -0.265857     -0.225565
  H      -4.164065     -0.512982     -0.678006
  H      -3.085226     -2.669001     -0.070565
  H      -4.441068     -2.289795      1.008873
  H      -8.726467     -5.303824      4.840164
  H      -7.739653     -6.406011      3.893828
  H      -7.038620     -5.116434      6.578839
  H      -5.776051     -5.707788      5.502766
  H      -6.286719     -7.448035      7.107677
  H      -6.798101     -7.988233      5.501422
  H      -9.179857     -7.430228      6.061206
  H      -8.657795     -6.824367      7.658828
  H      -6.509937     -3.141716      5.391093
  H      -8.212611     -2.971181      5.001342
  H      -6.972791     -0.884996      4.432885
  H      -5.919445     -1.790785      3.340820
  H      -7.654368     -0.694812      2.005519
  H      -8.936163     -1.394992      3.004785
  H      -6.981104     -2.946060      1.216934
  H      -8.714230     -2.732316      0.936808
  H      -8.383632     -4.966441      1.956302
  H      -9.212264     -3.920444      3.090128
  H      -4.503548     -4.577184      7.006112
  H      -4.241385     -6.269621      7.415130
  H      -2.771994     -5.578104      9.340029
  H      -3.004264     -3.882115      8.907171
  H      -5.256688     -5.834545      9.663709
  H      -5.472551     -4.124427      9.269383
  H      -4.027363     -3.493205     11.241284
  H      -5.504099     -4.394574     11.697013
  H      -1.981683     -7.406293      6.767123
  H      -1.408307     -6.289145      7.971623
  H      -0.344205     -6.224865      5.103095
  H       0.419491     -7.141349      6.398800
  H       1.259018     -5.209057      7.437071
  H       1.057512     -4.524919      5.824425
  H      -0.062602     -2.943412      7.216020
  H      -0.716745     -4.175421      8.283776
  H      -2.449518     -3.143651      6.778526
  H      -1.554513     -3.714687      5.371764
  N      -4.225483     -2.951937      4.968988
  N      -4.332854     -1.972635      5.822674
  H      -4.984441     -2.081871      6.599254
  H      -4.178781     -1.029003      5.464519
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.495419104454
  N      -2.694904     -3.542021      2.479466
  C      -1.976537     -4.510095      1.630403
  C      -2.215864     -5.934925      2.091396
  N      -3.618321     -6.057349      2.524763
  C      -4.582738     -5.916697      1.425579
  C      -5.936027     -5.555575      1.997737
  N      -5.833806     -4.625530      3.138550
  Mo     -3.970277     -4.268065      3.833621
  N      -3.115302     -5.585275      5.066251
  C      -3.139098     -7.007328      4.703227
  C      -3.875708     -7.217613      3.393216
  H      -3.645607     -7.605384      5.480956
  H      -2.112820     -7.403457      4.628041
  H      -4.957992     -7.261331      3.571124
  H      -3.568001     -8.159336      2.906516
  H      -6.517907     -5.108958      1.177289
  H      -6.484330     -6.466378      2.297016
  H      -4.228300     -5.104688      0.778738
  H      -4.641309     -6.837609      0.819261
  H      -0.889576     -4.339071      1.660947
  H      -2.278397     -4.389071      0.575704
  H      -1.581309     -6.155972      2.957878
  H      -1.977220     -6.658403      1.292812
  C      -2.528828     -2.130470      1.979459
  C      -1.043027     -1.864389      1.642564
  C      -0.053000     -2.135249      2.775006
  C       1.397815     -1.989279      2.312929
  C       2.412272     -2.584668      3.269669
  Cl      2.288453     -4.398386      3.308718
  C      -3.010827     -1.103260      3.016409
  C      -3.015174      0.338522      2.499007
  C      -3.892442      0.462146      1.251330
  C      -3.456687     -0.531670      0.173834
  C      -3.416056     -1.964117      0.716396
  C      -7.203532     -4.323631      3.690944
  C      -7.689702     -5.531370      4.537398
  C      -6.848672     -5.840306      5.772458
  C      -7.023295     -7.261259      6.317045
  C      -8.425624     -7.516890      6.839806
  Cl     -8.571954     -9.179550      7.531316
  C      -7.217740     -3.050725      4.552608
  C      -6.954122     -1.767088      3.762816
  C      -7.935880     -1.594177      2.603552
  C      -7.955103     -2.846051      1.724060
  C      -8.248250     -4.085099      2.569190
  C      -2.553934     -5.300539      6.444459
  C      -3.746510     -5.254067      7.424954
  C      -3.457326     -4.858136      8.871044
  C      -4.739601     -4.824961      9.703044
  C      -4.532555     -4.430995     11.153656
  Cl     -3.530440     -5.646160     12.048848
  C      -1.558705     -6.403948      6.880393
  C      -0.202333     -6.269879      6.189350
  C       0.522034     -4.991440      6.667323
  C      -0.477354     -3.966138      7.223451
  C      -1.773220     -3.950364      6.409659
  H      -0.757048     -2.459697      0.761000
  H      -0.945620     -0.819022      1.318305
  H      -0.203305     -3.152809      3.168996
  H      -0.235401     -1.454187      3.621916
  H       1.529915     -2.461334      1.325655
  H       1.648637     -0.922233      2.182957
  H       2.261242     -2.250992      4.304291
  H       3.442350     -2.370392      2.964674
  H      -4.050243     -1.355823      3.266571
  H      -2.415056     -1.197623      3.936557
  H      -1.992108      0.682665      2.278258
  H      -3.393136      1.000474      3.294040
  H      -3.868485      1.490450      0.860926
  H      -4.940671      0.252095      1.531331
  H      -2.465660     -0.247131     -0.215520
  H      -4.145727     -0.491230     -0.683823
  H      -3.077087     -2.649696     -0.074806
  H      -4.437954     -2.272440      0.998697
  H      -8.733619     -5.326858      4.823120
  H      -7.729152     -6.424111      3.890189
  H      -7.062325     -5.115500      6.575221
  H      -5.786930     -5.708157      5.514916
  H      -6.305003     -7.433387      7.133629
  H      -6.792098     -7.994949      5.527011
  H      -9.184861     -7.449262      6.051601
  H      -8.686800     -6.822121      7.648585
  H      -6.518693     -3.157899      5.389500
  H      -8.222988     -2.993978      5.002892
  H      -7.000405     -0.899136      4.439401
  H      -5.934132     -1.795474      3.351831
  H      -7.666817     -0.707596      2.008490
  H      -8.950669     -1.415754      2.999406
  H      -6.978246     -2.954172      1.220019
  H      -8.710941     -2.747910      0.930265
  H      -8.376775     -4.981751      1.948033
  H      -9.214391     -3.940331      3.079937
  H      -4.483321     -4.548805      7.009560
  H      -4.235647     -6.244048      7.418908
  H      -2.755445     -5.563787      9.339409
  H      -2.977752     -3.866035      8.906950
  H      -5.242944     -5.804864      9.659687
  H      -5.445553     -4.091957      9.270530
  H      -3.999305     -3.476017     11.244878
  H      -5.482086     -4.369065     11.697258
  H      -1.990505     -7.403995      6.755634
  H      -1.407507     -6.296186      7.964344
  H      -0.342908     -6.231105      5.095829
  H       0.411458     -7.160076      6.388239
  H       1.264614     -5.241310      7.439816
  H       1.078953     -4.551210      5.827352
  H      -0.031873     -2.959556      7.213969
  H      -0.703452     -4.185234      8.278271
  H      -2.417630     -3.134376      6.758692
  H      -1.521133     -3.726831      5.361096
  N      -4.239473     -2.943684      4.964007
  N      -4.350398     -1.960947      5.818226
  H      -5.065396     -2.059699      6.540218
  H      -4.240475     -1.023208      5.426470
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.495782426088
  N      -2.706493     -3.535075      2.457615
  C      -1.989269     -4.498495      1.602525
  C      -2.221640     -5.924711      2.062022
  N      -3.619703     -6.052315      2.506732
  C      -4.592891     -5.916806      1.415030
  C      -5.943565     -5.558978      1.996374
  N      -5.836944     -4.632908      3.139230
  Mo     -3.970810     -4.262220      3.822801
  N      -3.108884     -5.578974      5.049160
  C      -3.124125     -7.000237      4.683082
  C      -3.864719     -7.214565      3.375884
  H      -3.622923     -7.602483      5.462571
  H      -2.094781     -7.387250      4.603508
  H      -4.945831     -7.265493      3.558289
  H      -3.552395     -8.153773      2.887351
  H      -6.531092     -5.109139      1.181502
  H      -6.489298     -6.471141      2.295980
  H      -4.245960     -5.105037      0.763944
  H      -4.653063     -6.839271      0.811233
  H      -0.902869     -4.323660      1.628810
  H      -2.296886     -4.374874      0.549957
  H      -1.579887     -6.145002      2.923498
  H      -1.987473     -6.646714      1.260807
  C      -2.531241     -2.119317      1.973410
  C      -1.039260     -1.851069      1.666577
  C      -0.071752     -2.158995      2.809289
  C       1.389173     -2.027396      2.375125
  C       2.372619     -2.699921      3.312852
  Cl      2.200186     -4.509200      3.249295
  C      -3.030233     -1.104182      3.013710
  C      -3.026003      0.343646      2.513536
  C      -3.879512      0.483674      1.251394
  C      -3.425718     -0.498766      0.171183
  C      -3.397804     -1.937245      0.698027
  C      -7.204417     -4.337992      3.700938
  C      -7.680903     -5.548570      4.548720
  C      -6.835479     -5.847541      5.783298
  C      -7.002526     -7.265666      6.337320
  C      -8.404037     -7.526469      6.859653
  Cl     -8.540077     -9.183835      7.565605
  C      -7.221215     -3.067331      4.565511
  C      -6.969999     -1.779147      3.779520
  C      -7.952526     -1.610193      2.620312
  C      -7.966059     -2.860773      1.739183
  C      -8.253942     -4.101282      2.583223
  C      -2.544810     -5.290369      6.425522
  C      -3.738803     -5.239024      7.403847
  C      -3.453930     -4.830344      8.847505
  C      -4.738032     -4.801543      9.677067
  C      -4.536747     -4.398453     11.125759
  Cl     -3.527585     -5.601524     12.029235
  C      -1.550686     -6.392286      6.868078
  C      -0.188530     -6.252623      6.188966
  C       0.528898     -4.974937      6.678431
  C      -0.479045     -3.948705      7.216627
  C      -1.762706     -3.941237      6.383467
  H      -0.741161     -2.426440      0.775913
  H      -0.931056     -0.798640      1.369883
  H      -0.246721     -3.182071      3.177875
  H      -0.258250     -1.493842      3.667642
  H       1.524744     -2.450986      1.366696
  H       1.670423     -0.962445      2.304527
  H       2.214530     -2.419388      4.362086
  H       3.412657     -2.498144      3.034475
  H      -4.073848     -1.360944      3.242973
  H      -2.449962     -1.207971      3.942518
  H      -1.999012      0.689861      2.316079
  H      -3.418322      0.995772      3.309642
  H      -3.844894      1.516330      0.873571
  H      -4.933453      0.273733      1.508478
  H      -2.426922     -0.212450     -0.196400
  H      -4.098177     -0.447218     -0.698916
  H      -3.048571     -2.614139     -0.095871
  H      -4.424498     -2.246279      0.960914
  H      -8.725933     -5.351031      4.834963
  H      -7.715364     -6.442597      3.903227
  H      -7.050224     -5.119101      6.582254
  H      -5.774684     -5.712178      5.523081
  H      -6.284689     -7.425847      7.156628
  H      -6.764650     -8.004303      5.554047
  H      -9.162301     -7.471270      6.069618
  H      -8.671634     -6.826421      7.661683
  H      -6.515493     -3.175621      5.397083
  H      -8.223099     -3.018735      5.023846
  H      -7.025255     -0.913620      4.458646
  H      -5.949305     -1.797106      3.369667
  H      -7.688328     -0.721296      2.026772
  H      -8.968002     -1.437473      3.016815
  H      -6.988723     -2.964769      1.235334
  H      -8.722463     -2.764943      0.945743
  H      -8.381488     -4.997769      1.961664
  H      -9.218881     -3.959444      3.096945
  H      -4.476624     -4.538780      6.982160
  H      -4.224165     -6.230813      7.405440
  H      -2.747432     -5.526992      9.322230
  H      -2.982864     -3.834134      8.876735
  H      -5.234760     -5.784844      9.637173
  H      -5.447346     -4.075307      9.238959
  H      -4.010639     -3.439228     11.212841
  H      -5.487703     -4.340553     11.667229
  H      -1.978041     -7.393591      6.738463
  H      -1.409332     -6.285905      7.953323
  H      -0.320037     -6.209667      5.094591
  H       0.425738     -7.142104      6.389347
  H       1.257938     -5.225735      7.463368
  H       1.099554     -4.536225      5.847085
  H      -0.035438     -2.941364      7.208584
  H      -0.720164     -4.163148      8.268822
  H      -2.412420     -3.120118      6.708914
  H      -1.492195     -3.734490      5.335675
  N      -4.238364     -2.938254      4.953020
  N      -4.334802     -1.951075      5.813968
  H      -5.096120     -2.034231      6.492549
  H      -4.248224     -1.019913      5.395935
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.495909352873
  N      -2.725810     -3.526086      2.440139
  C      -2.010289     -4.483359      1.577044
  C      -2.228500     -5.910844      2.037367
  N      -3.621025     -6.048216      2.495550
  C      -4.601514     -5.928741      1.408463
  C      -5.951890     -5.575893      1.993488
  N      -5.845964     -4.645661      3.131888
  Mo     -3.981438     -4.257192      3.814193
  N      -3.104588     -5.566159      5.035684
  C      -3.105109     -6.987396      4.671966
  C      -3.847752     -7.212175      3.367718
  H      -3.593494     -7.592325      5.455836
  H      -2.071092     -7.361189      4.589326
  H      -4.927586     -7.276649      3.553454
  H      -3.524186     -8.147276      2.878884
  H      -6.545842     -5.130510      1.180951
  H      -6.491440     -6.489655      2.299601
  H      -4.263483     -5.120777      0.748131
  H      -4.657805     -6.857485      0.814107
  H      -0.925175     -4.300802      1.595083
  H      -2.327902     -4.358613      0.527627
  H      -1.576525     -6.126841      2.892599
  H      -1.998712     -6.631752      1.234036
  C      -2.533836     -2.105333      1.977243
  C      -1.033389     -1.840504      1.706107
  C      -0.094288     -2.194007      2.859712
  C       1.378240     -2.092646      2.456534
  C       2.316035     -2.866359      3.362603
  Cl      2.073128     -4.658566      3.168348
  C      -3.047490     -1.102090      3.021586
  C      -3.033386      0.352507      2.541818
  C      -3.862033      0.512228      1.266117
  C      -3.386725     -0.454976      0.181946
  C      -3.372645     -1.901340      0.686889
  C      -7.212655     -4.358968      3.699819
  C      -7.685117     -5.573185      4.544751
  C      -6.843952     -5.868566      5.783090
  C      -7.013984     -7.284383      6.342417
  C      -8.419897     -7.544943      6.852758
  Cl     -8.558047     -9.196295      7.571889
  C      -7.237148     -3.091084      4.568473
  C      -6.994833     -1.797449      3.789056
  C      -7.974355     -1.631118      2.626891
  C      -7.978304     -2.879201      1.742587
  C      -8.263946     -4.122656      2.582691
  C      -2.528941     -5.265434      6.404525
  C      -3.717576     -5.214948      7.389693
  C      -3.429731     -4.785218      8.826937
  C      -4.707921     -4.776224      9.666246
  C      -4.503050     -4.358704     11.110182
  Cl     -3.464278     -5.536102     12.013845
  C      -1.527797     -6.360248      6.849421
  C      -0.165713     -6.207590      6.171622
  C       0.542216     -4.928614      6.669392
  C      -0.475487     -3.903219      7.190675
  C      -1.751352     -3.914421      6.345040
  H      -0.722793     -2.394958      0.806494
  H      -0.909494     -0.781412      1.441141
  H      -0.305382     -3.219404      3.200152
  H      -0.280773     -1.543990      3.729408
  H       1.516211     -2.455222      1.425048
  H       1.703999     -1.038150      2.460098
  H       2.148057     -2.653701      4.426300
  H       3.368686     -2.688711      3.117212
  H      -4.094865     -1.361843      3.231104
  H      -2.481175     -1.216482      3.957418
  H      -2.002409      0.699282      2.367788
  H      -3.438750      0.993892      3.340070
  H      -3.816934      1.550204      0.904223
  H      -4.921280      0.300647      1.498505
  H      -2.379264     -0.165815     -0.159221
  H      -4.039108     -0.389483     -0.702379
  H      -3.007678     -2.564505     -0.111254
  H      -4.404762     -2.214228      0.922089
  H      -8.731787     -5.378890      4.827044
  H      -7.715856     -6.467168      3.898971
  H      -7.062127     -5.137651      6.578658
  H      -5.781285     -5.735065      5.529178
  H      -6.303905     -7.436752      7.169907
  H      -6.766509     -8.027603      5.566644
  H      -9.170342     -7.499287      6.054736
  H      -8.697767     -6.838546      7.645655
  H      -6.529693     -3.201605      5.398765
  H      -8.238258     -3.051876      5.029069
  H      -7.061213     -0.934877      4.471117
  H      -5.972085     -1.804943      3.383395
  H      -7.715062     -0.738402      2.037104
  H      -8.991810     -1.466456      3.021908
  H      -6.998258     -2.978003      1.243253
  H      -8.731954     -2.784722      0.946419
  H      -8.388701     -5.017888      1.958679
  H      -9.229470     -3.984694      3.096225
  H      -4.466222     -4.529529      6.964171
  H      -4.187924     -6.213564      7.407683
  H      -2.705032     -5.461899      9.303143
  H      -2.980915     -3.778644      8.842583
  H      -5.184937     -5.769620      9.636828
  H      -5.434264     -4.067176      9.228067
  H      -3.994254     -3.389295     11.186305
  H      -5.450503     -4.314543     11.659033
  H      -1.946602     -7.365317      6.719117
  H      -1.390198     -6.252616      7.934850
  H      -0.299502     -6.157043      5.078016
  H       0.455841     -7.093627      6.364172
  H       1.259747     -5.177956      7.465354
  H       1.123690     -4.491630      5.845069
  H      -0.038632     -2.893006      7.176372
  H      -0.724084     -4.109121      8.242490
  H      -2.408885     -3.090082      6.644308
  H      -1.467166     -3.728987      5.296528
  N      -4.257881     -2.935169      4.942095
  N      -4.331917     -1.942942      5.814775
  H      -5.113628     -2.005956      6.476669
  H      -4.228209     -1.011726      5.394017
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496016453719
  N      -2.728286     -3.524455      2.431160
  C      -2.022082     -4.484434      1.561540
  C      -2.237361     -5.911043      2.025747
  N      -3.628607     -6.045181      2.490586
  C      -4.613328     -5.921350      1.406714
  C      -5.960780     -5.566827      1.998015
  N      -5.847358     -4.638092      3.138105
  Mo     -3.979430     -4.253556      3.810577
  N      -3.101470     -5.564905      5.029983
  C      -3.106902     -6.987057      4.665618
  C      -3.855884     -7.208431      3.364061
  H      -3.595420     -7.591375      5.449671
  H      -2.074876     -7.365627      4.579329
  H      -4.935360     -7.269152      3.554558
  H      -3.538198     -8.145147      2.874451
  H      -6.557524     -5.120913      1.188286
  H      -6.499617     -6.480862      2.305209
  H      -4.276088     -5.113559      0.745651
  H      -4.674187     -6.848915      0.811032
  H      -0.936787     -4.304745      1.568132
  H      -2.349078     -4.361662      0.514553
  H      -1.579226     -6.127150      2.876241
  H      -2.012775     -6.632225      1.221136
  C      -2.527727     -2.103505      1.969114
  C      -1.026054     -1.845856      1.693161
  C      -0.086826     -2.183467      2.851007
  C       1.386748     -2.104147      2.445552
  C       2.313631     -2.880058      3.361589
  Cl      2.036965     -4.671149      3.200682
  C      -3.034654     -1.092955      3.010591
  C      -3.010258      0.360448      2.526633
  C      -3.837305      0.522274      1.249777
  C      -3.369350     -0.452513      0.168763
  C      -3.365488     -1.897498      0.678688
  C      -7.211476     -4.354603      3.714020
  C      -7.671154     -5.576124      4.555410
  C      -6.814616     -5.880723      5.780790
  C      -6.977783     -7.301903      6.329932
  C      -8.377450     -7.567155      6.855121
  Cl     -8.507325     -9.225283      7.560195
  C      -7.236043     -3.089217      4.587193
  C      -7.003882     -1.792239      3.809186
  C      -7.992238     -1.627209      2.653858
  C      -7.997115     -2.873062      1.765983
  C      -8.271590     -4.120409      2.605141
  C      -2.534036     -5.267295      6.404460
  C      -3.728251     -5.222095      7.384720
  C      -3.450224     -4.784246      8.821519
  C      -4.730099     -4.785810      9.658392
  C      -4.531824     -4.359377     11.101049
  Cl     -3.480160     -5.520316     12.011370
  C      -1.531810     -6.359593      6.855458
  C      -0.163248     -6.202139      6.192466
  C       0.535376     -4.922772      6.701571
  C      -0.491890     -3.898699      7.208721
  C      -1.759928     -3.914829      6.350937
  H      -0.718283     -2.412770      0.800397
  H      -0.900048     -0.790571      1.414559
  H      -0.305064     -3.199761      3.212106
  H      -0.267211     -1.514487      3.707792
  H       1.519519     -2.480597      1.418163
  H       1.726423     -1.054005      2.436521
  H       2.151447     -2.646853      4.422064
  H       3.368911     -2.724701      3.111765
  H      -4.083935     -1.344358      3.223795
  H      -2.466153     -1.208416      3.945191
  H      -1.976665      0.699451      2.351519
  H      -3.410764      1.007380      3.323076
  H      -3.785020      1.558780      0.884145
  H      -4.898237      0.319394      1.483351
  H      -2.359851     -0.171754     -0.173893
  H      -4.021607     -0.385444     -0.715669
  H      -3.004142     -2.565658     -0.117283
  H      -4.400494     -2.202488      0.913910
  H      -8.715359     -5.388247      4.851473
  H      -7.705210     -6.465366      3.902524
  H      -7.022740     -5.156362      6.585432
  H      -5.755890     -5.744730      5.513925
  H      -6.257342     -7.463023      7.147144
  H      -6.740290     -8.037667      5.543756
  H      -9.137487     -7.513805      6.066553
  H      -8.645550     -6.868057      7.658040
  H      -6.524786     -3.197574      5.413999
  H      -8.235256     -3.055096      5.052853
  H      -7.069562     -0.931869      4.494157
  H      -5.983725     -1.793433      3.396261
  H      -7.739830     -0.731845      2.064713
  H      -9.008083     -1.467378      3.055367
  H      -7.020013     -2.965675      1.259203
  H      -8.756587     -2.779700      0.974962
  H      -8.397304     -5.014932      1.979914
  H      -9.233879     -3.988314      3.126338
  H      -4.481158     -4.545189      6.953698
  H      -4.191214     -6.224504      7.403205
  H      -2.718807     -5.450737      9.302121
  H      -3.012788     -3.772276      8.834371
  H      -5.195847     -5.784767      9.633749
  H      -5.464376     -4.087102      9.216132
  H      -4.034681     -3.383475     11.173549
  H      -5.480477     -4.324053     11.648723
  H      -1.946150     -7.365352      6.719655
  H      -1.404462     -6.253724      7.942745
  H      -0.284662     -6.147875      5.097411
  H       0.458556     -7.087259      6.388889
  H       1.242543     -5.170987      7.507250
  H       1.128550     -4.485116      5.885864
  H      -0.058375     -2.886862      7.197335
  H      -0.749824     -4.103787      8.258749
  H      -2.422067     -3.091353      6.643850
  H      -1.468515     -3.730048      5.304683
  N      -4.243168     -2.929089      4.940291
  N      -4.327179     -1.936394      5.808821
  H      -5.154696     -1.977487      6.411021
  H      -4.214076     -1.015439      5.372961
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496110426652
  N      -2.724549     -3.529405      2.438431
  C      -2.017669     -4.491926      1.571898
  C      -2.237370     -5.917893      2.036458
  N      -3.631423     -6.048454      2.495347
  C      -4.611759     -5.921354      1.407244
  C      -5.960217     -5.564916      1.994730
  N      -5.847433     -4.634898      3.134243
  Mo     -3.981201     -4.257960      3.812725
  N      -3.106778     -5.570760      5.034050
  C      -3.118809     -6.993236      4.671118
  C      -3.866074     -7.211047      3.367903
  H      -3.611866     -7.594537      5.454688
  H      -2.088738     -7.377841      4.586804
  H      -4.946232     -7.267806      3.555707
  H      -3.550969     -8.148773      2.878408
  H      -6.555625     -5.119946      1.183483
  H      -6.499586     -6.478364      2.302359
  H      -4.270277     -5.114153      0.747764
  H      -4.672172     -6.848557      0.810880
  H      -0.932116     -4.314165      1.580449
  H      -2.341784     -4.370549      0.523875
  H      -1.582685     -6.135708      2.889075
  H      -2.011496     -6.639644      1.232616
  C      -2.527903     -2.109259      1.970954
  C      -1.028796     -1.844429      1.687020
  C      -0.079000     -2.160430      2.841728
  C       1.390910     -2.060209      2.426807
  C       2.338725     -2.799959      3.351235
  Cl      2.100287     -4.599038      3.227019
  C      -3.034768     -1.097012      3.010572
  C      -3.015611      0.354879      2.521367
  C      -3.846556      0.510228      1.246009
  C      -3.378524     -0.466457      0.166866
  C      -3.368233     -1.909921      0.681360
  C      -7.211583     -4.350462      3.710137
  C      -7.670992     -5.570146      4.554211
  C      -6.814019     -5.873936      5.779635
  C      -6.977032     -7.295661      6.328139
  C      -8.376286     -7.560651      6.854589
  Cl     -8.506468     -9.219409      7.558095
  C      -7.235657     -3.084374      4.581638
  C      -6.999577     -1.789357      3.801705
  C      -7.989267     -1.623782      2.647539
  C      -7.997272     -2.870671      1.760933
  C      -8.272375     -4.116912      2.601524
  C      -2.540132     -5.278247      6.410124
  C      -3.735557     -5.224961      7.388771
  C      -3.455141     -4.787728      8.825103
  C      -4.733962     -4.779326      9.663170
  C      -4.530216     -4.352420     11.105036
  Cl     -3.486312     -5.520504     12.015324
  C      -1.547862     -6.380521      6.859520
  C      -0.179524     -6.237244      6.193389
  C       0.533413     -4.965677      6.701674
  C      -0.481960     -3.930905      7.211832
  C      -1.754192     -3.932872      6.360080
  H      -0.720946     -2.415325      0.796926
  H      -0.914108     -0.790474      1.398655
  H      -0.278406     -3.177297      3.212972
  H      -0.264617     -1.486679      3.693620
  H       1.525259     -2.451266      1.405072
  H       1.709495     -1.003922      2.397788
  H       2.176844     -2.550339      4.407970
  H       3.389184     -2.626506      3.093108
  H      -4.082315     -1.349921      3.229348
  H      -2.461766     -1.208077      3.943243
  H      -1.983284      0.695821      2.341921
  H      -3.414944      1.003762      3.316781
  H      -3.798861      1.545707      0.876893
  H      -4.906200      0.304695      1.482910
  H      -2.371050     -0.183092     -0.179528
  H      -4.033528     -0.404575     -0.715910
  H      -3.004250     -2.578532     -0.113067
  H      -4.401812     -2.218807      0.917156
  H      -8.714678     -5.380936      4.851483
  H      -7.706707     -6.460428      3.903063
  H      -7.022031     -5.149758      6.584552
  H      -5.755018     -5.737867      5.513458
  H      -6.255564     -7.458884      7.144045
  H      -6.741225     -8.030268      5.540313
  H      -9.137079     -7.506037      6.066811
  H      -8.643208     -6.862116      7.658411
  H      -6.527904     -3.191975      5.411540
  H      -8.236664     -3.047605      5.043360
  H      -7.060931     -0.927721      4.485435
  H      -5.980226     -1.794490      3.387367
  H      -7.736858     -0.729220      2.057108
  H      -9.004334     -1.462363      3.050494
  H      -7.020939     -2.965296      1.253014
  H      -8.757326     -2.776932      0.970495
  H      -8.399354     -5.011849      1.977157
  H      -9.234271     -3.983885      3.123244
  H      -4.483846     -4.543745      6.956147
  H      -4.205303     -6.224361      7.407034
  H      -2.727690     -5.458369      9.305930
  H      -3.010757     -3.778695      8.836771
  H      -5.206566     -5.775053      9.641403
  H      -5.464459     -4.076429      9.221290
  H      -4.025224     -3.380404     11.175724
  H      -5.477702     -4.308803     11.654136
  H      -1.973400     -7.381852      6.724354
  H      -1.417474     -6.275713      7.946589
  H      -0.303857     -6.179653      5.098863
  H       0.433906     -7.129025      6.385891
  H       1.239351     -5.221467      7.506091
  H       1.130459     -4.534140      5.885388
  H      -0.038369     -2.923471      7.198388
  H      -0.736732     -4.133286      8.263220
  H      -2.407140     -3.104735      6.660284
  H      -1.466895     -3.744777      5.313566
  N      -4.244960     -2.933831      4.943451
  N      -4.330360     -1.944475      5.812338
  H      -5.155247     -1.967922      6.417829
  H      -4.140495     -1.021074      5.411339
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496239336538
  N      -2.734933     -3.523270      2.443220
  C      -2.019418     -4.481847      1.579454
  C      -2.233861     -5.908779      2.043017
  N      -3.629082     -6.046904      2.496861
  C      -4.606477     -5.927048      1.404606
  C      -5.959198     -5.578048      1.986818
  N      -5.855240     -4.646638      3.126426
  Mo     -3.994572     -4.258907      3.811664
  N      -3.112454     -5.563586      5.036021
  C      -3.112883     -6.986407      4.673294
  C      -3.857916     -7.210660      3.369380
  H      -3.601323     -7.591571      5.456791
  H      -2.079817     -7.362969      4.589233
  H      -4.937790     -7.275252      3.555580
  H      -3.535460     -8.146342      2.880578
  H      -6.554839     -5.137325      1.173297
  H      -6.493411     -6.494555      2.293493
  H      -4.267364     -5.118874      0.745419
  H      -4.658727     -6.855367      0.809149
  H      -0.934639     -4.298409      1.593218
  H      -2.338974     -4.362275      0.529967
  H      -1.581358     -6.123430      2.897943
  H      -2.001109     -6.629361      1.240004
  C      -2.528281     -2.101979      1.986079
  C      -1.027050     -1.849116      1.705539
  C      -0.080347     -2.201983      2.851866
  C       1.390780     -2.112562      2.438000
  C       2.328599     -2.887729      3.343229
  Cl      2.064842     -4.679726      3.178410
  C      -3.028098     -1.096067      3.034868
  C      -3.000152      0.360160      2.558735
  C      -3.829340      0.533186      1.284394
  C      -3.366744     -0.435861      0.196436
  C      -3.365195     -1.884443      0.696889
  C      -7.222098     -4.366732      3.699130
  C      -7.684287     -5.586271      4.541853
  C      -6.833944     -5.887524      5.772318
  C      -6.998141     -7.308859      6.321318
  C      -8.399846     -7.575102      6.840542
  Cl     -8.531503     -9.233123      7.545399
  C      -7.248776     -3.101996      4.571781
  C      -7.006660     -1.806979      3.794282
  C      -7.992815     -1.638613      2.637518
  C      -8.000067     -2.884516      1.749419
  C      -8.279320     -4.131402      2.587519
  C      -2.539977     -5.263071      6.407851
  C      -3.727516     -5.217013      7.396059
  C      -3.439979     -4.764282      8.825770
  C      -4.710140     -4.768465      9.676542
  C      -4.497978     -4.325994     11.112515
  Cl     -3.427450     -5.470541     12.021936
  C      -1.532895     -6.353838      6.852629
  C      -0.173141     -6.197935      6.171982
  C       0.532675     -4.919087      6.671330
  C      -0.488094     -3.890687      7.183958
  C      -1.768327     -3.910596      6.345215
  H      -0.727606     -2.405200      0.803405
  H      -0.901027     -0.790867      1.438714
  H      -0.292460     -3.224639      3.202066
  H      -0.256615     -1.543479      3.717424
  H       1.518848     -2.479308      1.406543
  H       1.724508     -1.060740      2.435485
  H       2.170915     -2.660620      4.405600
  H       3.381199     -2.723171      3.088303
  H      -4.076286     -1.344420      3.254436
  H      -2.452413     -1.218929      3.964741
  H      -1.965610      0.696139      2.382816
  H      -3.395413      1.004091      3.360057
  H      -3.775214      1.571789      0.925399
  H      -4.890278      0.332067      1.518138
  H      -2.357690     -0.155128     -0.147054
  H      -4.021117     -0.361792     -0.685793
  H      -3.002850     -2.546374     -0.103667
  H      -4.400938     -2.190199      0.926387
  H      -8.729683     -5.398282      4.833905
  H      -7.715655     -6.477103      3.891753
  H      -7.047050     -5.162848      6.575353
  H      -5.773551     -5.750501      5.512273
  H      -6.280776     -7.470939      7.140928
  H      -6.757436     -8.043477      5.535008
  H      -9.156370     -7.522566      6.048587
  H      -8.672098     -6.875916      7.641926
  H      -6.546018     -3.211736      5.405996
  H      -8.252349     -3.064296      5.027690
  H      -7.067762     -0.945877      4.478570
  H      -5.986299     -1.814512      3.383648
  H      -7.737557     -0.743742      2.048884
  H      -9.008729     -1.476292      3.037806
  H      -7.022276     -2.980157      1.244659
  H      -8.757201     -2.788669      0.956553
  H      -8.404954     -5.025353      1.961758
  H      -9.242765     -3.998423      3.106328
  H      -4.487998     -4.548781      6.964550
  H      -4.184186     -6.222228      7.425999
  H      -2.697151     -5.419252      9.304627
  H      -3.011504     -3.748402      8.824651
  H      -5.167424     -5.771500      9.668748
  H      -5.456059     -4.080924      9.236617
  H      -4.006828     -3.346098     11.169708
  H      -5.440241     -4.291599     11.671064
  H      -1.949349     -7.359858      6.724902
  H      -1.393473     -6.243668      7.938100
  H      -0.310226     -6.141435      5.078873
  H       0.451399     -7.083435      6.357417
  H       1.244574     -5.166328      7.473154
  H       1.122818     -4.486095      5.850116
  H      -0.055074     -2.878968      7.159422
  H      -0.729990     -4.088492      8.239151
  H      -2.427124     -3.088020      6.648160
  H      -1.493873     -3.724037      5.295010
  N      -4.270443     -2.936148      4.941235
  N      -4.369309     -1.949630      5.809286
  H      -5.223288     -1.947827      6.372954
  H      -4.115214     -1.032230      5.431485
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496365493842
  N      -2.741881     -3.519011      2.437939
  C      -2.031582     -4.474672      1.566584
  C      -2.240307     -5.902373      2.029420
  N      -3.633420     -6.043657      2.488872
  C      -4.613117     -5.928199      1.398082
  C      -5.965225     -5.581535      1.982343
  N      -5.860241     -4.649180      3.120674
  Mo     -4.000781     -4.258279      3.806347
  N      -3.112302     -5.560345      5.028734
  C      -3.109562     -6.982642      4.664545
  C      -3.855995     -7.208704      3.361517
  H      -3.594927     -7.589470      5.448684
  H      -2.075470     -7.355882      4.578772
  H      -4.935276     -7.277739      3.549430
  H      -3.530632     -8.142658      2.871372
  H      -6.564079     -5.142478      1.170252
  H      -6.496359     -6.498858      2.291722
  H      -4.276649     -5.120700      0.736766
  H      -4.663952     -6.857941      0.804827
  H      -0.947170     -4.289669      1.572781
  H      -2.358858     -4.353392      0.519545
  H      -1.583451     -6.116603      2.881149
  H      -2.010193     -6.621761      1.224625
  C      -2.527593     -2.096105      1.990614
  C      -1.023636     -1.844484      1.723145
  C      -0.087109     -2.209548      2.873989
  C       1.388098     -2.127606      2.472332
  C       2.310715     -2.929785      3.369488
  Cl      2.029970     -4.715529      3.168867
  C      -3.034134     -1.094725      3.040211
  C      -3.003870      0.363789      2.571752
  C      -3.823772      0.542889      1.292524
  C      -3.351993     -0.420021      0.203179
  C      -3.353364     -1.871335      0.695648
  C      -7.225703     -4.374581      3.698971
  C      -7.681569     -5.594791      4.544025
  C      -6.827933     -5.891482      5.773387
  C      -6.986544     -7.312301      6.325304
  C      -8.386602     -7.582366      6.846989
  Cl     -8.510941     -9.238687      7.557081
  C      -7.254315     -3.108811      4.570280
  C      -7.017338     -1.813350      3.791275
  C      -8.007386     -1.649366      2.637257
  C      -8.012596     -2.896006      1.750158
  C      -8.286254     -4.143232      2.589605
  C      -2.536510     -5.259432      6.398968
  C      -3.723264     -5.206586      7.387513
  C      -3.433441     -4.743634      8.813321
  C      -4.700698     -4.747840      9.668188
  C      -4.485251     -4.294941     11.100428
  Cl     -3.407323     -5.429467     12.013924
  C      -1.534160     -6.353298      6.846285
  C      -0.172989     -6.200707      6.167839
  C       0.536762     -4.927197      6.673885
  C      -0.482232     -3.891198      7.175681
  C      -1.758931     -3.910698      6.331552
  H      -0.719241     -2.393776      0.818429
  H      -0.893991     -0.784214      1.466251
  H      -0.308814     -3.232609      3.216164
  H      -0.265952     -1.554746      3.741849
  H       1.520340     -2.475305      1.434838
  H       1.733350     -1.079712      2.492996
  H       2.146890     -2.721273      4.434855
  H       3.366957     -2.771417      3.126033
  H      -4.082922     -1.344757      3.253309
  H      -2.461588     -1.221058      3.971863
  H      -1.968270      0.701199      2.404832
  H      -3.405100      1.003325      3.373641
  H      -3.767560      1.583442      0.939588
  H      -4.886426      0.339673      1.517132
  H      -2.340613     -0.136720     -0.131401
  H      -3.999657     -0.342203     -0.683660
  H      -2.982882     -2.527815     -0.105661
  H      -4.390824     -2.179681      0.913356
  H      -8.726912     -5.409813      4.838174
  H      -7.711607     -6.486590      3.895223
  H      -7.041391     -5.166179      6.575664
  H      -5.768118     -5.751926      5.511816
  H      -6.267485     -7.470079      7.144206
  H      -6.744327     -8.047620      5.540104
  H      -9.144252     -7.535297      6.055769
  H      -8.660652     -6.881719      7.646482
  H      -6.550300     -3.217892      5.403986
  H      -8.257198     -3.073781      5.027783
  H      -7.079151     -0.951623      4.474759
  H      -5.998035     -1.818158      3.377953
  H      -7.757270     -0.753909      2.047355
  H      -9.022701     -1.490667      3.040546
  H      -7.035419     -2.989270      1.243903
  H      -8.771411     -2.803008      0.958601
  H      -8.410051     -5.038024      1.964634
  H      -9.249023     -4.013241      3.110393
  H      -4.484050     -4.541343      6.952400
  H      -4.178978     -6.212020      7.424949
  H      -2.685814     -5.391752      9.294172
  H      -3.010261     -3.725612      8.803929
  H      -5.153628     -5.752886      9.668977
  H      -5.450926     -4.066336      9.226375
  H      -3.997428     -3.312939     11.149410
  H      -5.425656     -4.260143     11.662077
  H      -1.953649     -7.358032      6.717618
  H      -1.396910     -6.243255      7.932134
  H      -0.309196     -6.137638      5.074904
  H       0.448428     -7.089304      6.348794
  H       1.237841     -5.179528      7.483671
  H       1.139324     -4.499992      5.858895
  H      -0.045198     -2.881281      7.147095
  H      -0.729232     -4.081943      8.230927
  H      -2.416203     -3.083851      6.626064
  H      -1.478689     -3.732385      5.281371
  N      -4.279357     -2.938500      4.938559
  N      -4.381107     -1.955458      5.811126
  H      -5.269732     -1.915965      6.317906
  H      -4.065287     -1.048208      5.454836
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496482530362
  N      -2.744838     -3.518262      2.435012
  C      -2.041482     -4.474282      1.558319
  C      -2.247839     -5.901209      2.023469
  N      -3.639875     -6.041310      2.486547
  C      -4.620104     -5.928187      1.395956
  C      -5.971559     -5.580915      1.980562
  N      -5.864718     -4.647773      3.117725
  Mo     -4.005870     -4.256339      3.803402
  N      -3.114805     -5.554794      5.028114
  C      -3.112812     -6.977135      4.663887
  C      -3.860669     -7.204927      3.361719
  H      -3.597601     -7.583560      5.448670
  H      -2.078812     -7.350516      4.577672
  H      -4.939717     -7.273977      3.551220
  H      -3.535795     -8.139543      2.872622
  H      -6.571621     -5.142771      1.168952
  H      -6.501944     -6.498018      2.292101
  H      -4.283782     -5.121655      0.733247
  H      -4.670881     -6.858897      0.804342
  H      -0.957058     -4.290120      1.557040
  H      -2.375455     -4.353263      0.513310
  H      -1.588466     -6.114232      2.873617
  H      -2.020336     -6.621721      1.218991
  C      -2.522974     -2.095227      1.991774
  C      -1.018130     -1.847635      1.724704
  C      -0.082548     -2.213642      2.875759
  C       1.393067     -2.137837      2.474055
  C       2.311353     -2.946858      3.369262
  Cl      2.017319     -4.730499      3.169171
  C      -3.027458     -1.092997      3.041371
  C      -2.992573      0.366006      2.575253
  C      -3.810995      0.548834      1.295944
  C      -3.340828     -0.413944      0.205728
  C      -3.346606     -1.865925      0.696255
  C      -7.228863     -4.378726      3.701690
  C      -7.679161     -5.602584      4.543863
  C      -6.820840     -5.901368      5.769470
  C      -6.973261     -7.324655      6.316594
  C      -8.370731     -7.600951      6.841958
  Cl     -8.487441     -9.260159      7.546575
  C      -7.258001     -3.114820      4.575926
  C      -7.023278     -1.816988      3.799365
  C      -8.017801     -1.651953      2.649336
  C      -8.023703     -2.896343      1.758932
  C      -8.292389     -4.146668      2.595475
  C      -2.538327     -5.254074      6.397965
  C      -3.725957     -5.200207      7.385497
  C      -3.437152     -4.732891      8.810016
  C      -4.703600     -4.741550      9.665861
  C      -4.489410     -4.282976     11.096516
  Cl     -3.404215     -5.408501     12.012801
  C      -1.537208     -6.347943      6.847394
  C      -0.174885     -6.195392      6.171479
  C       0.534881     -4.924593      6.683090
  C      -0.484992     -3.884831      7.176561
  C      -1.759689     -3.905729      6.329269
  H      -0.715452     -2.397694      0.819787
  H      -0.886643     -0.787568      1.467540
  H      -0.307492     -3.234750      3.220143
  H      -0.258979     -1.555923      3.741980
  H       1.523326     -2.483167      1.435540
  H       1.744047     -1.091818      2.497791
  H       2.150676     -2.737071      4.434931
  H       3.368314     -2.795838      3.124187
  H      -4.076528     -1.340448      3.254489
  H      -2.453322     -1.221780      3.972067
  H      -1.955931      0.700981      2.409575
  H      -3.392975      1.005412      3.377712
  H      -3.751851      1.589784      0.944580
  H      -4.874420      0.347984      1.519675
  H      -2.328607     -0.132723     -0.128346
  H      -3.988052     -0.333731     -0.681246
  H      -2.976463     -2.522075     -0.105490
  H      -4.385309     -2.171657      0.911814
  H      -8.724016     -5.421268      4.841931
  H      -7.708743     -6.492330      3.892007
  H      -7.033444     -5.179605      6.575103
  H      -5.762188     -5.757724      5.505063
  H      -6.250970     -7.483314      7.132506
  H      -6.731480     -8.056245      5.527743
  H      -9.131147     -7.553525      6.053405
  H      -8.644312     -6.903986      7.644839
  H      -6.553711     -3.227916      5.409022
  H      -8.260396     -3.081871      5.034611
  H      -7.083406     -0.956649      4.484872
  H      -6.005125     -1.819876      3.382501
  H      -7.771366     -0.754599      2.060854
  H      -9.031989     -1.496215      3.056593
  H      -7.047977     -2.986637      1.249451
  H      -8.785154     -2.802497      0.970013
  H      -8.414917     -5.040064      1.968188
  H      -9.254335     -4.020845      3.118796
  H      -4.487456     -4.537314      6.948781
  H      -4.179507     -6.206502      7.425397
  H      -2.685475     -5.375668      9.291843
  H      -3.019943     -3.712424      8.797547
  H      -5.151026     -5.749085      9.670357
  H      -5.457761     -4.065375      9.222637
  H      -4.006964     -3.298125     11.141958
  H      -5.429459     -4.251647     11.658990
  H      -1.957047     -7.352404      6.717740
  H      -1.401996     -6.237823      7.933568
  H      -0.309264     -6.127805      5.078553
  H       0.445845     -7.085019      6.349776
  H       1.227424     -5.179483      7.499437
  H       1.146766     -4.500836      5.873639
  H      -0.046681     -2.875491      7.144983
  H      -0.735160     -4.070838      8.231894
  H      -2.417892     -3.078531      6.621172
  H      -1.477399     -3.730034      5.279329
  N      -4.282431     -2.935095      4.935029
  N      -4.390944     -1.954618      5.808046
  H      -5.309818     -1.872627      6.252310
  H      -4.011688     -1.061971      5.477986
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496585210215
  N      -2.749408     -3.518778      2.434931
  C      -2.050356     -4.473367      1.553242
  C      -2.254138     -5.900409      2.018151
  N      -3.645331     -6.041943      2.483029
  C      -4.625851     -5.932217      1.392567
  C      -5.977568     -5.586740      1.976868
  N      -5.870617     -4.652538      3.112630
  Mo     -4.013452     -4.258948      3.800859
  N      -3.118554     -5.553172      5.027244
  C      -3.114806     -6.975084      4.661615
  C      -3.863334     -7.204713      3.360108
  H      -3.597757     -7.582804      5.446548
  H      -2.080124     -7.346507      4.574480
  H      -4.942127     -7.275223      3.550660
  H      -3.537505     -8.139405      2.871847
  H      -6.578615     -5.149848      1.165347
  H      -6.506498     -6.504153      2.289946
  H      -4.290891     -5.125616      0.729206
  H      -4.674755     -6.863588      0.801879
  H      -0.966067     -4.289113      1.547533
  H      -2.388529     -4.351236      0.509763
  H      -1.593483     -6.112378      2.867630
  H      -2.027032     -6.620986      1.213624
  C      -2.519969     -2.094323      1.998992
  C      -1.014491     -1.849961      1.731906
  C      -0.078592     -2.221535      2.880553
  C       1.396739     -2.145585      2.477705
  C       2.315818     -2.956399      3.370332
  Cl      2.017755     -4.739446      3.171748
  C      -3.020895     -1.094817      3.052731
  C      -2.978549      0.366347      2.594095
  C      -3.795438      0.559507      1.315469
  C      -3.329816     -0.400446      0.220891
  C      -3.342696     -1.854798      0.704501
  C      -7.234782     -4.383907      3.697906
  C      -7.681872     -5.603817      4.546683
  C      -6.822740     -5.894691      5.773600
  C      -6.970901     -7.316468      6.325644
  C      -8.367620     -7.595124      6.851712
  Cl     -8.479599     -9.252488      7.561376
  C      -7.265718     -3.114551      4.564411
  C      -7.032649     -1.821345      3.779324
  C      -8.029630     -1.664820      2.630326
  C      -8.034643     -2.914261      1.747194
  C      -8.299694     -4.160168      2.591101
  C      -2.539339     -5.252283      6.395573
  C      -3.725407     -5.201761      7.385406
  C      -3.433841     -4.731968      8.808810
  C      -4.696438     -4.747498      9.670192
  C      -4.479168     -4.284499     11.098899
  Cl     -3.381614     -5.400193     12.012677
  C      -1.534346     -6.343167      6.842998
  C      -0.173869     -6.186188      6.164595
  C       0.533596     -4.915645      6.678997
  C      -0.488346     -3.876111      7.169676
  C      -1.764717     -3.901366      6.324806
  H      -0.714089     -2.396807      0.824306
  H      -0.881053     -0.789169      1.478563
  H      -0.304219     -3.243309      3.221770
  H      -0.253384     -1.566258      3.748972
  H       1.525684     -2.488308      1.438200
  H       1.748310     -1.099785      2.503695
  H       2.158856     -2.745593      4.436339
  H       3.372335     -2.807521      3.122030
  H      -4.070857     -1.338582      3.264811
  H      -2.446217     -1.230660      3.982311
  H      -1.940246      0.697303      2.430731
  H      -3.376690      1.003432      3.399504
  H      -3.730998      1.601896      0.969296
  H      -4.859814      0.363046      1.537764
  H      -2.316391     -0.122422     -0.112239
  H      -3.976945     -0.313184     -0.665504
  H      -2.975449     -2.508717     -0.100306
  H      -4.382876     -2.156430      0.918577
  H      -8.727028     -5.423162      4.843964
  H      -7.709769     -6.497026      3.899539
  H      -7.037314     -5.170380      6.576336
  H      -5.764337     -5.748536      5.509069
  H      -6.248359     -7.470228      7.142131
  H      -6.726845     -8.050064      5.539356
  H      -9.128103     -7.552327      6.062969
  H      -8.643285     -6.896521      7.652433
  H      -6.562392     -3.224632      5.399166
  H      -8.268257     -3.079773      5.022579
  H      -7.092534     -0.956403      4.459186
  H      -6.015082     -1.825712      3.360916
  H      -7.786152     -0.770532      2.036111
  H      -9.043291     -1.508716      3.038670
  H      -7.059688     -3.006031      1.236613
  H      -8.797706     -2.826300      0.959183
  H      -8.420301     -5.057413      1.969013
  H      -9.261626     -4.033831      3.114323
  H      -4.490284     -4.541895      6.950584
  H      -4.174610     -6.209824      7.427499
  H      -2.676053     -5.369358      9.288142
  H      -3.023546     -3.708737      8.793573
  H      -5.137090     -5.757883      9.678811
  H      -5.456791     -4.077099      9.228918
  H      -4.003570     -3.296155     11.140176
  H      -5.416812     -4.258815     11.665633
  H      -1.951903     -7.348619      6.713672
  H      -1.397338     -6.233001      7.928909
  H      -0.310638     -6.115069      5.072238
  H       0.449756     -7.074702      6.338256
  H       1.222068     -5.171120      7.498609
  H       1.149670     -4.492457      5.872689
  H      -0.051972     -2.866035      7.134353
  H      -0.736761     -4.059211      8.225881
  H      -2.425692     -3.077132      6.619165
  H      -1.485864     -3.724715      5.274245
  N      -4.289648     -2.937244      4.932616
  N      -4.406035     -1.961014      5.808081
  H      -5.347834     -1.836060      6.190190
  H      -3.963322     -1.085655      5.513446
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496712422741
  N      -2.753881     -3.519766      2.436184
  C      -2.058122     -4.473522      1.551093
  C      -2.259779     -5.900380      2.016858
  N      -3.650821     -6.043331      2.481570
  C      -4.630552     -5.938118      1.390311
  C      -5.983265     -5.594560      1.972809
  N      -5.876997     -4.658275      3.106288
  Mo     -4.022656     -4.260659      3.798379
  N      -3.125096     -5.548317      5.028844
  C      -3.119994     -6.970309      4.663809
  C      -3.867914     -7.203363      3.362709
  H      -3.601791     -7.578262      5.449364
  H      -2.084599     -7.340075      4.577046
  H      -4.946768     -7.273881      3.553318
  H      -3.541470     -8.139524      2.877653
  H      -6.584657     -5.159823      1.160427
  H      -6.511048     -6.512046      2.287855
  H      -4.296963     -5.131447      0.726209
  H      -4.676570     -6.870467      0.800898
  H      -0.973946     -4.288978      1.542361
  H      -2.399051     -4.350894      0.508579
  H      -1.599267     -6.109829      2.867185
  H      -2.031345     -6.622064      1.213676
  C      -2.516311     -2.094156      2.007685
  C      -1.010852     -1.856113      1.735082
  C      -0.070683     -2.235807      2.877450
  C       1.402507     -2.158582      2.467440
  C       2.328382     -2.965255      3.356755
  Cl      2.030200     -4.749284      3.167995
  C      -3.007948     -1.097321      3.068241
  C      -2.956592      0.366110      2.618065
  C      -3.776370      0.571850      1.343226
  C      -3.322002     -0.385597      0.241641
  C      -3.343127     -1.842369      0.717796
  C      -7.240930     -4.390864      3.694266
  C      -7.684309     -5.609564      4.545614
  C      -6.820834     -5.898584      5.770050
  C      -6.963855     -7.320681      6.322252
  C      -8.358204     -7.602679      6.852762
  Cl     -8.464402     -9.261098      7.560894
  C      -7.272472     -3.118742      4.557290
  C      -7.040122     -1.828051      3.767456
  C      -8.039784     -1.675614      2.620258
  C      -8.046037     -2.927317      1.740547
  C      -8.307674     -4.171262      2.588129
  C      -2.542796     -5.245521      6.394678
  C      -3.728160     -5.193940      7.385466
  C      -3.434789     -4.724226      8.808813
  C      -4.696323     -4.741187      9.671782
  C      -4.478651     -4.276107     11.099628
  Cl     -3.376243     -5.387300     12.013316
  C      -1.536027     -6.334403      6.841993
  C      -0.176998     -6.176549      6.160970
  C       0.530193     -4.906061      6.675271
  C      -0.491740     -3.864557      7.162330
  C      -1.769931     -3.893152      6.320255
  H      -0.717020     -2.399894      0.823438
  H      -0.873717     -0.794929      1.485349
  H      -0.295608     -3.259085      3.214921
  H      -0.240364     -1.584584      3.749999
  H       1.526565     -2.502830      1.427829
  H       1.752149     -1.111975      2.489779
  H       2.179904     -2.749313      4.422930
  H       3.382863     -2.817006      3.099435
  H      -4.058746     -1.334873      3.282104
  H      -2.431060     -1.242449      3.995216
  H      -1.916618      0.691337      2.453757
  H      -3.348659      1.000900      3.428273
  H      -3.705823      1.615688      1.002497
  H      -4.841287      0.381910      1.568409
  H      -2.308270     -0.112742     -0.094769
  H      -3.972609     -0.289332     -0.641332
  H      -2.984370     -2.495150     -0.091738
  H      -4.384434     -2.137179      0.935771
  H      -8.728819     -5.429538      4.845548
  H      -7.713535     -6.503472      3.899355
  H      -7.034092     -5.174519      6.573389
  H      -5.763491     -5.749938      5.502229
  H      -6.238332     -7.472913      7.136454
  H      -6.720653     -8.053689      5.535124
  H      -9.121559     -7.560495      6.066742
  H      -8.632520     -6.905595      7.655285
  H      -6.570347     -3.229178      5.393421
  H      -8.275060     -3.082710      5.015309
  H      -7.099601     -0.960353      4.444127
  H      -6.022810     -1.832981      3.347522
  H      -7.798637     -0.782836      2.022923
  H      -9.052531     -1.519191      3.030728
  H      -7.072631     -3.019696      1.227186
  H      -8.811731     -2.842062      0.954768
  H      -8.427479     -5.070333      1.968491
  H      -9.269150     -4.045290      3.112309
  H      -4.492796     -4.533156      6.951919
  H      -4.177497     -6.201837      7.428476
  H      -2.675619     -5.360603      9.287169
  H      -3.025898     -3.700381      8.792974
  H      -5.135221     -5.752357      9.681709
  H      -5.458076     -4.072388      9.230507
  H      -4.006009     -3.286265     11.139231
  H      -5.415585     -4.252804     11.667650
  H      -1.953100     -7.340393      6.714803
  H      -1.396979     -6.222688      7.927424
  H      -0.315601     -6.104826      5.068888
  H       0.448015     -7.064489      6.332719
  H       1.214802     -5.161715      7.498106
  H       1.150381     -4.485324      5.870853
  H      -0.055394     -2.854615      7.121838
  H      -0.738786     -4.042753      8.219690
  H      -2.432452     -3.070936      6.617180
  H      -1.494624     -3.716603      5.268901
  N      -4.299943     -2.937191      4.927310
  N      -4.425830     -1.965473      5.805681
  H      -5.383606     -1.797720      6.127061
  H      -3.921314     -1.110307      5.554917
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496848883185
  N      -2.758666     -3.522002      2.441225
  C      -2.065928     -4.474317      1.552623
  C      -2.264414     -5.901403      2.018681
  N      -3.655265     -6.047350      2.482403
  C      -4.633935     -5.948161      1.390233
  C      -5.988394     -5.607502      1.970069
  N      -5.883444     -4.667488      3.099653
  Mo     -4.032915     -4.264904      3.798384
  N      -3.131750     -5.544707      5.032926
  C      -3.123676     -6.966740      4.668569
  C      -3.871148     -7.203997      3.368343
  H      -3.602952     -7.575765      5.454946
  H      -2.087139     -7.333415      4.581380
  H      -4.950009     -7.274551      3.558908
  H      -3.543753     -8.142033      2.887479
  H      -6.589865     -5.176370      1.155835
  H      -6.514763     -6.524932      2.287883
  H      -4.302797     -5.140974      0.725385
  H      -4.675727     -6.881636      0.802245
  H      -0.982017     -4.288772      1.540961
  H      -2.409614     -4.350680      0.511029
  H      -1.604380     -6.107312      2.870304
  H      -2.033224     -6.623948      1.217078
  C      -2.513976     -2.095637      2.019382
  C      -1.009580     -1.865579      1.735832
  C      -0.061655     -2.252781      2.869345
  C       1.407620     -2.171797      2.447373
  C       2.347181     -2.962495      3.336833
  Cl      2.059011     -4.750400      3.172030
  C      -2.991205     -1.100485      3.087920
  C      -2.928571      0.364600      2.644989
  C      -3.755031      0.583682      1.376473
  C      -3.318944     -0.373326      0.266877
  C      -3.349448     -1.831803      0.737260
  C      -7.247755     -4.396999      3.687124
  C      -7.691861     -5.611864      4.542185
  C      -6.829920     -5.896025      5.768908
  C      -6.970616     -7.316949      6.324153
  C      -8.365427     -7.600973      6.852325
  Cl     -8.469816     -9.258928      7.561832
  C      -7.280709     -3.120530      4.544538
  C      -7.044641     -1.834407      3.748229
  C      -8.042772     -1.686695      2.599078
  C      -8.050274     -2.942356      1.725410
  C      -8.313142     -4.182082      2.578561
  C      -2.544613     -5.238876      6.394811
  C      -3.727514     -5.190751      7.388890
  C      -3.431098     -4.724700      8.813227
  C      -4.690936     -4.746730      9.678766
  C      -4.472394     -4.283451     11.106859
  Cl     -3.362436     -5.390872     12.016159
  C      -1.531293     -6.322314      6.839082
  C      -0.175633     -6.158004      6.152874
  C       0.527284     -4.884892      6.666072
  C      -0.497373     -3.846405      7.153726
  C      -1.778813     -3.882065      6.316919
  H      -0.725263     -2.407638      0.820129
  H      -0.867934     -0.804680      1.487887
  H      -0.283761     -3.277948      3.203847
  H      -0.224379     -1.606066      3.746542
  H       1.525267     -2.525743      1.410274
  H       1.750085     -1.122600      2.456286
  H       2.209438     -2.734087      4.401764
  H       3.397811     -2.811084      3.065952
  H      -4.043035     -1.328667      3.305216
  H      -2.412134     -1.255971      4.011854
  H      -1.886873      0.681828      2.476441
  H      -3.310864      0.998265      3.460677
  H      -3.676854      1.628272      1.039719
  H      -4.819924      0.403291      1.609013
  H      -2.305866     -0.108247     -0.077285
  H      -3.976341     -0.267243     -0.609928
  H      -3.004494     -2.485666     -0.077381
  H      -4.391211     -2.117257      0.964936
  H      -8.736925     -5.430863      4.839530
  H      -7.720310     -6.508041      3.898915
  H      -7.046126     -5.170245      6.569927
  H      -5.772358     -5.745307      5.502576
  H      -6.246655     -7.465157      7.140486
  H      -6.723841     -8.051556      5.539702
  H      -9.127459     -7.560904      6.064952
  H      -8.642485     -6.903744      7.653730
  H      -6.583180     -3.230365      5.384784
  H      -8.284827     -3.080905      4.998827
  H      -7.106252     -0.962234      4.419277
  H      -6.025917     -1.841777      3.330721
  H      -7.800349     -0.797133      1.997641
  H      -9.055500     -1.527093      3.008238
  H      -7.077403     -3.037959      1.211879
  H      -8.816605     -2.859987      0.939953
  H      -8.432291     -5.083909      1.962816
  H      -9.275209     -4.053470      3.100941
  H      -4.493598     -4.529041      6.959590
  H      -4.175112     -6.199348      7.431121
  H      -2.669911     -5.361144      9.288005
  H      -3.024084     -3.700072      8.799594
  H      -5.126967     -5.759145      9.686991
  H      -5.454915     -4.079001      9.239846
  H      -4.004472     -3.291444     11.147271
  H      -5.408121     -4.265926     11.677011
  H      -1.944240     -7.330321      6.714236
  H      -1.388213     -6.209456      7.923764
  H      -0.318233     -6.086623      5.061333
  H       0.454373     -7.042884      6.322052
  H       1.211695     -5.138728      7.489630
  H       1.147018     -4.462605      5.862091
  H      -0.064847     -2.835026      7.108890
  H      -0.740623     -4.022307      8.212312
  H      -2.445413     -3.065295      6.619776
  H      -1.510117     -3.702772      5.264467
  N      -4.312883     -2.939055      4.923349
  N      -4.450169     -1.973870      5.807811
  H      -5.418384     -1.765667      6.068973
  H      -3.891283     -1.139525      5.607073
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.496962613017
  N      -2.763980     -3.523016      2.442755
  C      -2.073392     -4.474576      1.551411
  C      -2.268457     -5.901785      2.018439
  N      -3.659427     -6.050472      2.481205
  C      -4.637092     -5.955701      1.387634
  C      -5.993032     -5.617447      1.965402
  N      -5.889276     -4.673855      3.091901
  Mo     -4.041979     -4.267274      3.795906
  N      -3.137548     -5.540923      5.033050
  C      -3.126378     -6.963530      4.670141
  C      -3.874515     -7.204559      3.371024
  H      -3.602797     -7.573311      5.457717
  H      -2.088867     -7.327377      4.581903
  H      -4.953338     -7.275105      3.561879
  H      -3.546628     -8.144239      2.893554
  H      -6.595018     -5.190158      1.149557
  H      -6.517351     -6.535111      2.285756
  H      -4.307876     -5.148175      0.722149
  H      -4.675268     -6.890078      0.800821
  H      -0.989798     -4.288251      1.536606
  H      -2.419800     -4.350823      0.510633
  H      -1.608303     -6.104425      2.870797
  H      -2.034746     -6.624867      1.218050
  C      -2.512563     -2.095492      2.029403
  C      -1.007991     -1.871074      1.742972
  C      -0.058163     -2.274172      2.869650
  C       1.409661     -2.191119      2.443946
  C       2.354193     -2.979618      3.330205
  Cl      2.070384     -4.768338      3.167131
  C      -2.982037     -1.104768      3.105394
  C      -2.910672      0.362763      2.671829
  C      -3.738380      0.594852      1.406067
  C      -3.312604     -0.358616      0.289254
  C      -3.350811     -1.819463      0.751554
  C      -7.253571     -4.403286      3.680843
  C      -7.694361     -5.616630      4.539697
  C      -6.829087     -5.896647      5.765228
  C      -6.964527     -7.316739      6.323822
  C      -8.357590     -7.603786      6.855028
  Cl     -8.456232     -9.261231      7.566607
  C      -7.288743     -3.124982      4.535669
  C      -7.052358     -1.840274      3.736920
  C      -8.049613     -1.696121      2.586346
  C      -8.057530     -2.954068      1.715926
  C      -8.319898     -4.191741      2.572441
  C      -2.546719     -5.231539      6.391799
  C      -3.727647     -5.184191      7.388624
  C      -3.429583     -4.717016      8.812331
  C      -4.688288     -4.741482      9.679552
  C      -4.469314     -4.276213     11.106879
  Cl     -3.353180     -5.378183     12.015505
  C      -1.528852     -6.311100      6.834401
  C      -0.176092     -6.142829      6.143348
  C       0.524455     -4.867813      6.654767
  C      -0.501735     -3.830676      7.142257
  C      -1.785405     -3.872366      6.309366
  H      -0.728950     -2.405486      0.821154
  H      -0.860758     -0.808783      1.504632
  H      -0.281683     -3.302849      3.193469
  H      -0.217023     -1.637145      3.754659
  H       1.525072     -2.544546      1.406340
  H       1.749528     -1.141001      2.452162
  H       2.220434     -2.750992      4.395624
  H       3.403341     -2.825672      3.054890
  H      -4.035275     -1.326569      3.321800
  H      -2.404407     -1.270408      4.028633
  H      -1.867366      0.675260      2.504124
  H      -3.288367      0.993156      3.492201
  H      -3.653760      1.640796      1.075029
  H      -4.803992      0.420610      1.640599
  H      -2.299184     -0.097976     -0.057257
  H      -3.972575     -0.243081     -0.584455
  H      -3.013465     -2.471870     -0.067440
  H      -4.393442     -2.099253      0.982509
  H      -8.739056     -5.436348      4.839009
  H      -7.723348     -6.514256      3.898458
  H      -7.045292     -5.169704      6.565289
  H      -5.772477     -5.743736      5.496275
  H      -6.238706     -7.460833      7.139402
  H      -6.716838     -8.052498      5.540687
  H      -9.121281     -7.566577      6.069082
  H      -8.634941     -6.906380      7.656221
  H      -6.594440     -3.233545      5.378693
  H      -8.294091     -3.085335      4.987246
  H      -7.117903     -0.966070      4.405219
  H      -6.032698     -1.846405      3.321456
  H      -7.806937     -0.808033      1.982787
  H      -9.062457     -1.535309      2.994886
  H      -7.085141     -3.050700      1.201638
  H      -8.824750     -2.873667      0.931075
  H      -8.439269     -5.095074      1.958941
  H      -9.281674     -4.062003      3.095090
  H      -4.495173     -4.523379      6.960529
  H      -4.173599     -6.193534      7.432543
  H      -2.666431     -5.351853      9.286130
  H      -3.024570     -3.691551      8.797921
  H      -5.121609     -5.755126      9.688886
  H      -5.454390     -4.076015      9.240820
  H      -4.005523     -3.282180     11.145740
  H      -5.404186     -4.262223     11.678578
  H      -1.938956     -7.320613      6.712179
  H      -1.382394     -6.196623      7.918528
  H      -0.322687     -6.071814      5.052208
  H       0.457378     -7.025677      6.310308
  H       1.209243     -5.120037      7.478578
  H       1.143563     -4.444998      5.850372
  H      -0.072002     -2.818276      7.093145
  H      -0.741873     -4.003823      8.202036
  H      -2.454355     -3.058411      6.614699
  H      -1.521148     -3.693274      5.255771
  N      -4.323339     -2.938536      4.916234
  N      -4.468093     -1.978695      5.806714
  H      -5.440109     -1.724423      6.006157
  H      -3.857501     -1.170642      5.655347
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497073605268
  N      -2.768860     -3.524506      2.449926
  C      -2.081510     -4.475221      1.555297
  C      -2.271607     -5.902774      2.023069
  N      -3.662213     -6.055700      2.485141
  C      -4.638388     -5.965978      1.389740
  C      -5.995926     -5.629931      1.964327
  N      -5.893744     -4.680585      3.085472
  Mo     -4.050433     -4.271891      3.798219
  N      -3.141832     -5.540203      5.036864
  C      -3.126830     -6.963246      4.675630
  C      -3.875906     -7.207749      3.377896
  H      -3.599570     -7.574186      5.464517
  H      -2.088331     -7.323688      4.585428
  H      -4.954581     -7.278745      3.569105
  H      -3.547262     -8.148698      2.903266
  H      -6.598376     -5.208349      1.145804
  H      -6.517850     -6.547448      2.288754
  H      -4.311047     -5.158300      0.723484
  H      -4.672312     -6.901515      0.804561
  H      -0.998328     -4.287581      1.535239
  H      -2.432448     -4.351431      0.515943
  H      -1.610671     -6.101933      2.875540
  H      -2.035041     -6.625537      1.223240
  C      -2.513174     -2.096825      2.041139
  C      -1.009607     -1.878464      1.745547
  C      -0.053293     -2.289144      2.864314
  C       1.411007     -2.204362      2.428470
  C       2.366119     -2.978132      3.316335
  Cl      2.092872     -4.770095      3.173375
  C      -2.970785     -1.107727      3.123350
  C      -2.893624      0.360871      2.693949
  C      -3.727532      0.601295      1.433505
  C      -3.315534     -0.351622      0.310922
  C      -3.358496     -1.813336      0.769663
  C      -7.258934     -4.405538      3.670505
  C      -7.702734     -5.614973      4.533690
  C      -6.840887     -5.889891      5.762806
  C      -6.975576     -7.308239      6.325826
  C      -8.370044     -7.596114      6.852928
  Cl     -8.468529     -9.251946      7.568274
  C      -7.297892     -3.123976      4.520279
  C      -7.055966     -1.842375      3.718193
  C      -8.046079     -1.702336      2.560683
  C      -8.052354     -2.964444      1.696253
  C      -8.320890     -4.197803      2.557383
  C      -2.546370     -5.226953      6.392232
  C      -3.723717     -5.185362      7.393595
  C      -3.421944     -4.720355      8.817171
  C      -4.677757     -4.750226      9.688479
  C      -4.455489     -4.286929     11.115912
  Cl     -3.331107     -5.385691     12.018375
  C      -1.520343     -6.300313      6.830545
  C      -0.172034     -6.123817      6.132789
  C       0.523377     -4.845331      6.642305
  C      -0.506469     -3.814402      7.135059
  C      -1.793463     -3.863299      6.307821
  H      -0.738290     -2.410507      0.819987
  H      -0.858388     -0.816191      1.510000
  H      -0.275246     -3.319417      3.184625
  H      -0.205874     -1.656815      3.753775
  H       1.521275     -2.568666      1.394024
  H       1.744862     -1.152237      2.422870
  H       2.238400     -2.739505      4.380299
  H       3.412286     -2.820239      3.032052
  H      -4.024381     -1.322733      3.343651
  H      -2.391891     -1.280294      4.044561
  H      -1.849716      0.669075      2.522012
  H      -3.263994      0.990318      3.518353
  H      -3.638430      1.647456      1.104394
  H      -4.792635      0.433128      1.674746
  H      -2.303237     -0.095660     -0.042250
  H      -3.981176     -0.229585     -0.557564
  H      -3.030750     -2.466634     -0.052561
  H      -4.400785     -2.088248      1.008100
  H      -8.748057     -5.432771      4.829760
  H      -7.730952     -6.515236      3.896186
  H      -7.060770     -5.160648      6.559761
  H      -5.783532     -5.736397      5.496666
  H      -6.252499     -7.447780      7.144591
  H      -6.723503     -8.046371      5.546324
  H      -9.131000     -7.561977      6.064197
  H      -8.651245     -6.897151      7.651411
  H      -6.610857     -3.228806      5.369394
  H      -8.306625     -3.082350      4.963974
  H      -7.128515     -0.964916      4.381807
  H      -6.033461     -1.849231      3.310021
  H      -7.798219     -0.817487      1.954452
  H      -9.060741     -1.537481      2.963106
  H      -7.077986     -3.064871      1.186525
  H      -8.816171     -2.886173      0.907879
  H      -8.439681     -5.103473      1.947199
  H      -9.284401     -4.063872      3.075676
  H      -4.494552     -4.525886      6.969240
  H      -4.166117     -6.196313      7.437239
  H      -2.655633     -5.354538      9.286803
  H      -3.019293     -3.693929      8.804083
  H      -5.107741     -5.765312      9.697080
  H      -5.447219     -4.086293      9.253396
  H      -3.996131     -3.290865     11.155099
  H      -5.388306     -4.278375     11.691067
  H      -1.924884     -7.312309      6.710567
  H      -1.369287     -6.184784      7.913989
  H      -0.324696     -6.052737      5.042423
  H       0.467391     -7.003053      6.295928
  H       1.212957     -5.094773      7.462956
  H       1.136635     -4.417789      5.835971
  H      -0.082712     -2.799573      7.084427
  H      -0.741211     -3.989203      8.195790
  H      -2.465963     -3.054627      6.619213
  H      -1.535784     -3.680320      5.253205
  N      -4.335615     -2.941156      4.915344
  N      -4.490769     -1.990483      5.815417
  H      -5.460861     -1.693751      5.957710
  H      -3.834363     -1.210133      5.721520
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497157992951
  N      -2.773458     -3.523478      2.452188
  C      -2.089679     -4.473990      1.554137
  C      -2.275384     -5.901595      2.023191
  N      -3.665398     -6.057383      2.486635
  C      -4.640891     -5.970931      1.389771
  C      -5.998756     -5.635599      1.962783
  N      -5.897393     -4.681733      3.080117
  Mo     -4.056376     -4.273422      3.798034
  N      -3.144593     -5.539635      5.037256
  C      -3.127194     -6.963006      4.677107
  C      -3.876896     -7.209525      3.379887
  H      -3.597942     -7.574401      5.466765
  H      -2.088153     -7.321488      4.585874
  H      -4.955376     -7.282125      3.571737
  H      -3.547236     -8.150199      2.905421
  H      -6.602404     -5.218569      1.142855
  H      -6.518201     -6.553073      2.291125
  H      -4.313998     -5.164101      0.722342
  H      -4.672597     -6.907649      0.806475
  H      -1.006824     -4.285653      1.528011
  H      -2.445815     -4.351003      0.516492
  H      -1.612454     -6.098973      2.874463
  H      -2.038247     -6.623741      1.222943
  C      -2.512900     -2.095383      2.047957
  C      -1.008614     -1.878862      1.753688
  C      -0.052541     -2.295556      2.870369
  C       1.411654     -2.213477      2.433604
  C       2.364654     -2.993510      3.317955
  Cl      2.085598     -4.784020      3.168090
  C      -2.969407     -1.108648      3.132411
  C      -2.890864      0.361194      2.707217
  C      -3.723277      0.606286      1.446823
  C      -3.310969     -0.343761      0.322036
  C      -3.355989     -1.806774      0.776228
  C      -7.262734     -4.406833      3.664377
  C      -7.704858     -5.614266      4.531967
  C      -6.841337     -5.885441      5.760740
  C      -6.972426     -7.303189      6.326276
  C      -8.365664     -7.593170      6.855468
  Cl     -8.459659     -9.247927      7.573899
  C      -7.304107     -3.122886      4.510013
  C      -7.062349     -1.842922      3.704809
  C      -8.051001     -1.707479      2.545281
  C      -8.055566     -2.972849      1.685372
  C      -8.324378     -4.203601      2.550382
  C      -2.546558     -5.224595      6.391543
  C      -3.722007     -5.185848      7.395301
  C      -3.417685     -4.718002      8.817106
  C      -4.670089     -4.751267      9.692942
  C      -4.443674     -4.285503     11.119035
  Cl     -3.312125     -5.379488     12.018486
  C      -1.516925     -6.295565      6.827532
  C      -0.171339     -6.115986      6.125339
  C       0.523350     -4.837089      6.634405
  C      -0.507464     -3.808052      7.129725
  C      -1.796608     -3.859605      6.305902
  H      -0.738480     -2.407223      0.825600
  H      -0.855905     -0.815666      1.522909
  H      -0.276470     -3.326250      3.187242
  H      -0.203087     -1.665831      3.762088
  H       1.519902     -2.574755      1.397861
  H       1.748903     -1.162359      2.431103
  H       2.237220     -2.759051      4.382959
  H       3.411328     -2.837217      3.034617
  H      -4.022989     -1.322881      3.352750
  H      -2.390626     -1.284407      4.053180
  H      -1.846521      0.669218      2.536951
  H      -3.261262      0.988571      3.533218
  H      -3.632502      1.653272      1.120781
  H      -4.788920      0.438677      1.686265
  H      -2.297914     -0.087730     -0.029202
  H      -3.975523     -0.218399     -0.546832
  H      -3.026870     -2.457757     -0.047331
  H      -4.399014     -2.082113      1.011207
  H      -8.749761     -5.431757      4.829389
  H      -7.733388     -6.516359      3.897123
  H      -7.061410     -5.155295      6.556761
  H      -5.784340     -5.730987      5.493318
  H      -6.247948     -7.439984      7.144219
  H      -6.719808     -8.041877      5.547392
  H      -9.127478     -7.562133      6.067401
  H      -8.647534     -6.893307      7.652957
  H      -6.619050     -3.223279      5.361232
  H      -8.314128     -3.081478      4.950807
  H      -7.137590     -0.963653      4.365895
  H      -6.039438     -1.849565      3.298013
  H      -7.802362     -0.824713      1.936288
  H      -9.066257     -1.541489      2.945781
  H      -7.080374     -3.074533      1.177416
  H      -8.818160     -2.897530      0.895540
  H      -8.442623     -5.111158      1.942916
  H      -9.288214     -4.068484      3.067775
  H      -4.495923     -4.529594      6.971540
  H      -4.160992     -6.198250      7.440802
  H      -2.647122     -5.348558      9.284884
  H      -3.019142     -3.689976      8.801398
  H      -5.096323     -5.767898      9.704988
  H      -5.443641     -4.090683      9.260089
  H      -3.987510     -3.287828     11.155298
  H      -5.374253     -4.279312     11.697880
  H      -1.919575     -7.308447      6.708673
  H      -1.363263     -6.179349      7.910610
  H      -0.328564     -6.042508      5.035718
  H       0.470442     -6.994341      6.283875
  H       1.215147     -5.085945      7.453364
  H       1.134224     -4.408259      5.827118
  H      -0.086264     -2.792172      7.077870
  H      -0.738519     -3.983507      8.191154
  H      -2.469614     -3.052322      6.619868
  H      -1.542136     -3.675263      5.250730
  N      -4.344533     -2.942442      4.914137
  N      -4.509639     -1.998174      5.818878
  H      -5.470753     -1.652619      5.897856
  H      -3.810974     -1.250719      5.776399
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497127260098
  N      -2.777403     -3.522795      2.467103
  C      -2.095812     -4.474865      1.567912
  C      -2.271385     -5.903624      2.039096
  N      -3.660337     -6.069303      2.503792
  C      -4.635147     -5.987369      1.404176
  C      -5.993273     -5.650965      1.974207
  N      -5.893573     -4.680687      3.078082
  Mo     -4.055713     -4.281260      3.810740
  N      -3.140365     -5.552262      5.045015
  C      -3.117572     -6.976812      4.689571
  C      -3.868816     -7.224453      3.393506
  H      -3.583795     -7.589084      5.480976
  H      -2.077733     -7.331311      4.594568
  H      -4.946969     -7.299135      3.586268
  H      -3.538337     -8.163738      2.916925
  H      -6.598791     -5.248396      1.148655
  H      -6.508057     -6.566536      2.314753
  H      -4.309261     -5.182531      0.734121
  H      -4.663672     -6.926387      0.824750
  H      -1.013791     -4.283813      1.531681
  H      -2.460036     -4.355021      0.532624
  H      -1.604443     -6.096848      2.887876
  H      -2.029966     -6.622083      1.236764
  C      -2.523626     -2.095599      2.056516
  C      -1.020434     -1.875605      1.759088
  C      -0.059916     -2.290513      2.873201
  C       1.401771     -2.208920      2.429421
  C       2.359911     -2.977296      3.318274
  Cl      2.094077     -4.770485      3.173274
  C      -2.980142     -1.107096      3.138508
  C      -2.910504      0.361216      2.705668
  C      -3.746826      0.597115      1.446052
  C      -3.332566     -0.356252      0.324750
  C      -3.369385     -1.817212      0.784922
  C      -7.260995     -4.390127      3.647103
  C      -7.714688     -5.586905      4.526763
  C      -6.858289     -5.849343      5.762268
  C      -6.992778     -7.262576      6.338874
  C      -8.388935     -7.548241      6.862679
  Cl     -8.486797     -9.196772      7.594846
  C      -7.307387     -3.099710      4.481046
  C      -7.055776     -1.825788      3.669055
  C      -8.026240     -1.697880      2.492610
  C      -8.026934     -2.973835      1.647880
  C      -8.313046     -4.193601      2.524041
  C      -2.538252     -5.232997      6.398267
  C      -3.709332     -5.211198      7.407821
  C      -3.402162     -4.753536      8.831472
  C      -4.652183     -4.791827      9.710220
  C      -4.419107     -4.342354     11.140787
  Cl     -3.289198     -5.450526     12.024428
  C      -1.494294     -6.295378      6.822387
  C      -0.157246     -6.101935      6.107168
  C       0.530039     -4.814979      6.607696
  C      -0.505307     -3.806095      7.132462
  C      -1.801605     -3.861478      6.319990
  H      -0.750508     -2.404073      0.830883
  H      -0.869751     -0.811952      1.528650
  H      -0.281446     -3.321560      3.190080
  H      -0.208214     -1.662223      3.766286
  H       1.506657     -2.584711      1.398418
  H       1.735156     -1.156706      2.410370
  H       2.227065     -2.742010      4.382547
  H       3.405960     -2.812635      3.037535
  H      -4.032820     -1.323083      3.360574
  H      -2.406412     -1.276979      4.062607
  H      -1.868128      0.674151      2.531128
  H      -3.281385      0.990758      3.529791
  H      -3.660156      1.642570      1.114151
  H      -4.811477      0.426720      1.688221
  H      -2.320605     -0.097326     -0.027928
  H      -3.998316     -0.236386     -0.543948
  H      -3.036802     -2.470915     -0.035422
  H      -4.410424     -2.099641      1.021285
  H      -8.759314     -5.394644      4.818972
  H      -7.745480     -6.495433      3.901373
  H      -7.082407     -5.112981      6.551320
  H      -5.799435     -5.699720      5.498735
  H      -6.272503     -7.392227      7.161583
  H      -6.735878     -8.007394      5.567203
  H      -9.145840     -7.523965      6.069646
  H      -8.675354     -6.841379      7.652335
  H      -6.631285     -3.182106      5.339644
  H      -8.323159     -3.054615      4.907998
  H      -7.144217     -0.941380      4.322117
  H      -6.027858     -1.836031      3.276362
  H      -7.761233     -0.824131      1.877320
  H      -9.045954     -1.519829      2.876122
  H      -7.045566     -3.085652      1.154026
  H      -8.778243     -2.903007      0.846953
  H      -8.435089     -5.106032      1.924830
  H      -9.279557     -4.044976      3.032552
  H      -4.489419     -4.557547      6.989965
  H      -4.142745     -6.226387      7.445488
  H      -2.631560     -5.389569      9.292156
  H      -3.001068     -3.726404      8.823976
  H      -5.080881     -5.807469      9.713630
  H      -5.425489     -4.125025      9.286675
  H      -3.959478     -3.346634     11.186519
  H      -5.347920     -4.339026     11.722526
  H      -1.887469     -7.311914      6.704239
  H      -1.332388     -6.180253      7.904411
  H      -0.327374     -6.030252      5.019274
  H       0.494026     -6.974206      6.259788
  H       1.248981     -5.055932      7.405117
  H       1.109491     -4.369214      5.786836
  H      -0.096964     -2.784478      7.092171
  H      -0.722020     -4.001806      8.193381
  H      -2.475617     -3.061551      6.649223
  H      -1.557350     -3.662321      5.264752
  N      -4.350066     -2.948645      4.922255
  N      -4.531745     -2.018531      5.843027
  H      -5.484699     -1.642686      5.864424
  H      -3.816520     -1.284637      5.829756
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497245766106
  N      -2.782558     -3.521997      2.460645
  C      -2.103091     -4.471017      1.557222
  C      -2.276066     -5.899828      2.028134
  N      -3.663533     -6.066949      2.496179
  C      -4.640796     -5.989258      1.399080
  C      -5.998584     -5.655629      1.971548
  N      -5.898128     -4.687505      3.076699
  Mo     -4.060622     -4.281976      3.804842
  N      -3.140463     -5.546840      5.040925
  C      -3.115770     -6.970609      4.684088
  C      -3.866679     -7.221130      3.388274
  H      -3.580807     -7.583672      5.475688
  H      -2.075048     -7.323105      4.589488
  H      -4.944412     -7.299089      3.582448
  H      -3.533740     -8.159761      2.912260
  H      -6.606524     -5.251840      1.148425
  H      -6.511684     -6.572120      2.312434
  H      -4.317725     -5.184546      0.727444
  H      -4.668375     -6.929027      0.820722
  H      -1.021460     -4.278143      1.519351
  H      -2.469604     -4.350385      0.522860
  H      -1.607744     -6.092024      2.876270
  H      -2.035672     -6.618962      1.226072
  C      -2.520093     -2.093604      2.059916
  C      -1.016377     -1.878938      1.761149
  C      -0.055809     -2.300757      2.872141
  C       1.405854     -2.223161      2.426383
  C       2.361973     -3.003913      3.306794
  Cl      2.080429     -4.794158      3.156405
  C      -2.970677     -1.110026      3.149070
  C      -2.893063      0.360933      2.727911
  C      -3.730354      0.610449      1.471858
  C      -3.322323     -0.336076      0.342447
  C      -3.365869     -1.800633      0.791197
  C      -7.264896     -4.401935      3.651779
  C      -7.713965     -5.600130      4.529549
  C      -6.854169     -5.862847      5.762692
  C      -6.985359     -7.277517      6.336297
  C      -8.379920     -7.566231      6.862535
  Cl     -8.474039     -9.216655      7.590801
  C      -7.310655     -3.111287      4.485892
  C      -7.059749     -1.838235      3.671699
  C      -8.036220     -1.710545      2.500529
  C      -8.039420     -2.985665      1.654971
  C      -8.320083     -4.206150      2.531033
  C      -2.540412     -5.225735      6.393594
  C      -3.714884     -5.198216      7.398999
  C      -3.411135     -4.733819      8.821672
  C      -4.662331     -4.771859      9.698745
  C      -4.433536     -4.313246     11.126949
  Cl     -3.300863     -5.412002     12.018951
  C      -1.499065     -6.287159      6.825199
  C      -0.159771     -6.097188      6.113595
  C       0.527525     -4.810363      6.613435
  C      -0.508269     -3.794454      7.124127
  C      -1.802786     -3.854525      6.309225
  H      -0.750838     -2.404376      0.830047
  H      -0.862900     -0.814991      1.534205
  H      -0.280501     -3.331565      3.188071
  H      -0.199873     -1.672834      3.766140
  H       1.506351     -2.589129      1.391511
  H       1.745622     -1.172946      2.416800
  H       2.237513     -2.771057      4.372526
  H       3.407859     -2.847452      3.020862
  H      -4.023441     -1.322962      3.373172
  H      -2.392016     -1.289365      4.068774
  H      -1.849325      0.669197      2.553787
  H      -3.259242      0.986036      3.557440
  H      -3.639923      1.658311      1.148574
  H      -4.795239      0.442881      1.714473
  H      -2.310093     -0.079174     -0.010610
  H      -3.989331     -0.206911     -0.523958
  H      -3.037150     -2.448636     -0.035008
  H      -4.408201     -2.078833      1.026144
  H      -8.758492     -5.410509      4.823535
  H      -7.744397     -6.507764      3.902791
  H      -7.077095     -5.128042      6.553473
  H      -5.795970     -5.710470      5.497505
  H      -6.263098     -7.408591      7.157060
  H      -6.729372     -8.020050      5.562200
  H      -9.138772     -7.541013      6.071448
  H      -8.665482     -6.861769      7.654585
  H      -6.634380     -3.199936      5.344504
  H      -8.325383     -3.064856      4.915061
  H      -7.142379     -0.953065      4.324454
  H      -6.033098     -1.849931      3.274084
  H      -7.775816     -0.836377      1.884167
  H      -9.054221     -1.534060      2.889072
  H      -7.060457     -3.096699      1.156395
  H      -8.794684     -2.915165      0.857760
  H      -8.441051     -5.118715      1.931797
  H      -9.285712     -4.060490      3.042071
  H      -4.493297     -4.545792      6.977114
  H      -4.148278     -6.213067      7.440485
  H      -2.638981     -5.364490      9.286690
  H      -3.014140     -3.705136      8.809471
  H      -5.087709     -5.788832      9.707237
  H      -5.437050     -4.110017      9.270235
  H      -3.977372     -3.315765     11.167704
  H      -5.363231     -4.309879     11.707184
  H      -1.893487     -7.303568      6.710015
  H      -1.340466     -6.167936      7.907127
  H      -0.326178     -6.027046      5.025170
  H       0.490614     -6.969601      6.269025
  H       1.236245     -5.050268      7.420282
  H       1.118697     -4.372892      5.796336
  H      -0.097823     -2.774068      7.075300
  H      -0.728507     -3.979274      8.186248
  H      -2.478584     -3.053575      6.633191
  H      -1.556706     -3.661544      5.253533
  N      -4.350709     -2.948591      4.917947
  N      -4.528928     -2.017746      5.836237
  H      -5.461763     -1.593490      5.825526
  H      -3.773013     -1.328051      5.880998
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497279593700
  N      -2.784875     -3.522872      2.465935
  C      -2.104753     -4.471496      1.562316
  C      -2.276959     -5.900730      2.032730
  N      -3.665348     -6.069549      2.498033
  C      -4.640655     -5.994193      1.398957
  C      -5.999553     -5.661017      1.968876
  N      -5.900308     -4.690820      3.072316
  Mo     -4.065608     -4.285778      3.806664
  N      -3.145824     -5.549302      5.044764
  C      -3.121501     -6.972918      4.687746
  C      -3.869263     -7.223725      3.390180
  H      -3.588322     -7.585859      5.478466
  H      -2.080569     -7.325549      4.595233
  H      -4.947368     -7.301979      3.582453
  H      -3.535059     -8.162147      2.914703
  H      -6.606866     -5.258615      1.144604
  H      -6.512580     -6.576925      2.311345
  H      -4.316923     -5.189851      0.727155
  H      -4.666199     -6.934663      0.821637
  H      -1.023313     -4.277686      1.525321
  H      -2.470525     -4.350868      0.527668
  H      -1.610699     -6.091760      2.882839
  H      -2.033858     -6.620000      1.231609
  C      -2.520752     -2.094294      2.066859
  C      -1.017789     -1.878417      1.765818
  C      -0.054303     -2.300591      2.873844
  C       1.406257     -2.216466      2.425093
  C       2.368932     -2.992815      3.302343
  Cl      2.095856     -4.784413      3.153793
  C      -2.970552     -1.112133      3.157497
  C      -2.892918      0.359222      2.738566
  C      -3.732560      0.610304      1.484412
  C      -3.326211     -0.334342      0.352773
  C      -3.368156     -1.799694      0.799334
  C      -7.267421     -4.403003      3.646591
  C      -7.717931     -5.599212      4.525360
  C      -6.855257     -5.863829      5.756199
  C      -6.986710     -7.278629      6.329033
  C      -8.379885     -7.565411      6.859887
  Cl     -8.474329     -9.216396      7.586861
  C      -7.311807     -3.110507      4.478633
  C      -7.057619     -1.839876      3.661417
  C      -8.034573     -1.712297      2.490788
  C      -8.040091     -2.988530      1.647093
  C      -8.321679     -4.207455      2.524669
  C      -2.541656     -5.227203      6.395029
  C      -3.714365     -5.194298      7.402048
  C      -3.406210     -4.729307      8.823778
  C      -4.656235     -4.761189      9.702837
  C      -4.424039     -4.300818     11.129820
  Cl     -3.294262     -5.402067     12.022496
  C      -1.501394     -6.288971      6.827160
  C      -0.164057     -6.104492      6.110816
  C       0.527682     -4.817496      6.603935
  C      -0.503932     -3.797773      7.115134
  C      -1.801955     -3.857077      6.305782
  H      -0.753697     -2.401308      0.832969
  H      -0.866251     -0.813905      1.540431
  H      -0.275000     -3.332867      3.188425
  H      -0.198509     -1.674494      3.769036
  H       1.505627     -2.580476      1.389448
  H       1.741303     -1.164800      2.415905
  H       2.247785     -2.759591      4.368310
  H       3.412993     -2.831890      3.012328
  H      -4.022673     -1.325499      3.382832
  H      -2.390397     -1.292813      4.076048
  H      -1.849496      0.667528      2.562975
  H      -3.257772      0.983064      3.569567
  H      -3.643373      1.658758      1.162716
  H      -4.796913      0.441895      1.728600
  H      -2.315023     -0.076245     -0.002115
  H      -3.995156     -0.204522     -0.512024
  H      -3.039870     -2.445992     -0.028325
  H      -4.409964     -2.078691      1.035242
  H      -8.761242     -5.406424      4.821416
  H      -7.752357     -6.506884      3.899011
  H      -7.074519     -5.128899      6.547848
  H      -5.797483     -5.712926      5.487962
  H      -6.261831     -7.411728      7.147123
  H      -6.734738     -8.020831      5.553363
  H      -9.141513     -7.538079      6.071578
  H      -8.661406     -6.861308      7.653654
  H      -6.637276     -3.200521      5.338635
  H      -8.326823     -3.060668      4.906537
  H      -7.137431     -0.952898      4.312153
  H      -6.031219     -1.855078      3.262959
  H      -7.773061     -0.839743      1.872707
  H      -9.052017     -1.533506      2.879553
  H      -7.061771     -3.101632      1.147825
  H      -8.795961     -2.918034      0.850481
  H      -8.443072     -5.120657      1.926501
  H      -9.287433     -4.060547      3.035091
  H      -4.491030     -4.539293      6.981247
  H      -4.151054     -6.207564      7.445575
  H      -2.635578     -5.361920      9.288522
  H      -3.005591     -3.702048      8.809239
  H      -5.085485     -5.776508      9.713642
  H      -5.428870     -4.097133      9.274156
  H      -3.964027     -3.305045     11.168158
  H      -5.352960     -4.292904     11.711179
  H      -1.898672     -7.304771      6.716745
  H      -1.339170     -6.166338      7.908119
  H      -0.333354     -6.037778      5.022693
  H       0.485056     -6.977659      6.267185
  H       1.237958     -5.056186      7.409742
  H       1.117607     -4.384531      5.783572
  H      -0.091193     -2.778572      7.061674
  H      -0.720742     -3.978894      8.178611
  H      -2.475229     -3.055597      6.633752
  H      -1.560698     -3.664757      5.248954
  N      -4.357313     -2.953151      4.919345
  N      -4.547918     -2.027946      5.839738
  H      -5.454883     -1.555306      5.774342
  H      -3.763113     -1.379107      5.946401
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497298168724
  N      -2.787839     -3.520816      2.467569
  C      -2.107149     -4.469839      1.564417
  C      -2.275350     -5.899172      2.036360
  N      -3.663281     -6.071723      2.501937
  C      -4.638857     -5.999849      1.402474
  C      -5.997779     -5.666622      1.971963
  N      -5.898313     -4.691944      3.071533
  Mo     -4.065333     -4.287414      3.809234
  N      -3.144247     -5.550909      5.047110
  C      -3.118767     -6.974718      4.691724
  C      -3.865046     -7.226621      3.393529
  H      -3.586033     -7.587257      5.482493
  H      -2.077522     -7.326755      4.600334
  H      -4.943118     -7.306683      3.585468
  H      -3.529160     -8.164173      2.917651
  H      -6.606354     -5.267835      1.146923
  H      -6.509314     -6.581747      2.318696
  H      -4.315990     -5.196969      0.728552
  H      -4.663295     -6.941849      0.827670
  H      -1.026178     -4.273914      1.525590
  H      -2.474497     -4.351368      0.530067
  H      -1.608586     -6.087658      2.886639
  H      -2.030130     -6.618234      1.235701
  C      -2.524157     -2.092692      2.067346
  C      -1.021443     -1.876268      1.765433
  C      -0.057156     -2.298819      2.872553
  C       1.402980     -2.217683      2.421607
  C       2.364070     -3.001797      3.293539
  Cl      2.082543     -4.791514      3.137601
  C      -2.974562     -1.110648      3.157902
  C      -2.899471      0.360680      2.738516
  C      -3.740508      0.610127      1.484935
  C      -3.332785     -0.333820      0.353215
  C      -3.371842     -1.799388      0.799564
  C      -7.265595     -4.400239      3.643620
  C      -7.718156     -5.594206      4.524601
  C      -6.855741     -5.857795      5.755976
  C      -6.987576     -7.272110      6.330059
  C      -8.380810     -7.557829      6.861311
  Cl     -8.475927     -9.208009      7.590071
  C      -7.309606     -3.106515      4.473781
  C      -7.051768     -1.837974      3.654684
  C      -8.026403     -1.710274      2.482085
  C      -8.033250     -2.988200      1.640751
  C      -8.317964     -4.205254      2.519904
  C      -2.540061     -5.227288      6.397116
  C      -3.713156     -5.198507      7.403845
  C      -3.406011     -4.736518      8.826845
  C      -4.656770     -4.769854      9.704804
  C      -4.425385     -4.313724     11.133299
  Cl     -3.297689     -5.418778     12.023862
  C      -1.497473     -6.286949      6.827854
  C      -0.160586     -6.099445      6.111380
  C       0.528615     -4.810123      6.602639
  C      -0.504466     -3.794576      7.118328
  C      -1.803268     -3.855300      6.310270
  H      -0.758098     -2.398701      0.832087
  H      -0.870514     -0.811578      1.540473
  H      -0.278835     -3.330505      3.188297
  H      -0.199366     -1.671645      3.767302
  H       1.498928     -2.577569      1.384193
  H       1.742145     -1.167320      2.416198
  H       2.245983     -2.772758      4.360771
  H       3.408312     -2.844265      3.002283
  H      -4.026012     -1.325786      3.384521
  H      -2.394509     -1.290186      4.076415
  H      -1.856690      0.670361      2.561500
  H      -3.264207      0.984372      3.569661
  H      -3.653727      1.658762      1.163067
  H      -4.804420      0.439649      1.729621
  H      -2.322138     -0.073831     -0.001902
  H      -4.002178     -0.205265     -0.511447
  H      -3.041669     -2.444497     -0.028316
  H      -4.413160     -2.080781      1.034839
  H      -8.761077     -5.398893      4.820310
  H      -7.754095     -6.503066      3.900064
  H      -7.074677     -5.121883      6.546770
  H      -5.797808     -5.707678      5.487584
  H      -6.262619     -7.405029      7.148132
  H      -6.736041     -8.014883      5.554788
  H      -9.142441     -7.531008      6.072971
  H      -8.662009     -6.852739      7.654321
  H      -6.637440     -3.195043      5.335475
  H      -8.325645     -3.054049      4.898880
  H      -7.130946     -0.949602      4.303859
  H      -6.025060     -1.856224      3.257133
  H      -7.761440     -0.839707      1.862585
  H      -9.044110     -1.528151      2.868542
  H      -7.054534     -3.103852      1.142760
  H      -8.787921     -2.917570      0.842995
  H      -8.440281     -5.119200      1.922961
  H      -9.284121     -4.056084      3.028933
  H      -4.490974     -4.543877      6.984539
  H      -4.148335     -6.212520      7.444528
  H      -2.635749     -5.370092      9.290913
  H      -3.005224     -3.709211      8.814812
  H      -5.086783     -5.784852      9.712475
  H      -5.428586     -4.104109      9.277252
  H      -3.964234     -3.318594     11.174915
  H      -5.354866     -4.306335     11.713776
  H      -1.892942     -7.303479      6.716703
  H      -1.335499     -6.164869      7.908880
  H      -0.329912     -6.034003      5.023213
  H       0.490476     -6.971021      6.268454
  H       1.243476     -5.046052      7.405159
  H       1.112925     -4.374578      5.779670
  H      -0.094418     -2.774147      7.067486
  H      -0.719411     -3.979643      8.181565
  H      -2.477065     -3.056270      6.643098
  H      -1.564157     -3.658478      5.253884
  N      -4.357863     -2.952757      4.919200
  N      -4.559452     -2.030980      5.841117
  H      -5.434781     -1.510613      5.724748
  H      -3.751341     -1.424952      6.008664
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497316528520
  N      -2.786218     -3.519907      2.467076
  C      -2.102223     -4.470287      1.567615
  C      -2.271667     -5.899563      2.039838
  N      -3.660078     -6.072013      2.503762
  C      -4.635262     -5.998565      1.404097
  C      -5.993799     -5.663714      1.973673
  N      -5.893674     -4.690103      3.074390
  Mo     -4.060149     -4.287207      3.811255
  N      -3.142401     -5.554379      5.048208
  C      -3.118940     -6.978200      4.693009
  C      -3.863428     -7.228068      3.393428
  H      -3.589008     -7.589904      5.482795
  H      -2.078283     -7.332255      4.603477
  H      -4.941767     -7.307732      3.583943
  H      -3.527434     -8.164968      2.916394
  H      -6.601619     -5.263034      1.149024
  H      -6.506849     -6.578332      2.319389
  H      -4.311197     -5.196336      0.730015
  H      -4.661075     -6.940635      0.829459
  H      -1.021117     -4.274141      1.532362
  H      -2.466359     -4.352965      0.532019
  H      -1.606438     -6.088288      2.891243
  H      -2.025470     -6.618780      1.239633
  C      -2.527024     -2.092431      2.061960
  C      -1.024505     -1.872545      1.761603
  C      -0.061439     -2.287519      2.872639
  C       1.399731     -2.206373      2.424544
  C       2.358604     -2.991913      3.297540
  Cl      2.075962     -4.781320      3.139570
  C      -2.981892     -1.108460      3.149225
  C      -2.911402      0.361733      2.725063
  C      -3.752087      0.604488      1.469856
  C      -3.339414     -0.341375      0.341612
  C      -3.373989     -1.805855      0.792152
  C      -7.261234     -4.397141      3.645599
  C      -7.715810     -5.592534      4.524061
  C      -6.854770     -5.858911      5.755867
  C      -6.989274     -7.273553      6.328503
  C      -8.383157     -7.557059      6.859264
  Cl     -8.481600     -9.207514      7.587050
  C      -7.303778     -3.105985      4.479597
  C      -7.044800     -1.835826      3.664175
  C      -8.019047     -1.703154      2.491901
  C      -8.026931     -2.978553      1.646554
  C      -8.312817     -4.198026      2.521886
  C      -2.538834     -5.231438      6.398927
  C      -3.712571     -5.200130      7.404757
  C      -3.405951     -4.740519      8.828714
  C      -4.658915     -4.768239      9.703791
  C      -4.428534     -4.315222     11.133416
  Cl     -3.309397     -5.427838     12.025295
  C      -1.498997     -6.293424      6.830762
  C      -0.160910     -6.110900      6.115439
  C       0.530830     -4.821110      6.602634
  C      -0.499587     -3.804606      7.121095
  C      -1.798851     -3.861106      6.313423
  H      -0.757881     -2.398479      0.831143
  H      -0.876404     -0.808380      1.532173
  H      -0.282326     -3.317857      3.192980
  H      -0.206615     -1.656000      3.763849
  H       1.497668     -2.564920      1.386851
  H       1.739581     -1.156234      2.421225
  H       2.238878     -2.763653      4.364757
  H       3.403524     -2.835219      3.008221
  H      -4.032831     -1.327009      3.375465
  H      -2.403195     -1.283040      4.069236
  H      -1.869455      0.673847      2.547461
  H      -3.278364      0.987198      3.553886
  H      -3.669050      1.652478      1.144901
  H      -4.815629      0.430726      1.713833
  H      -2.329057     -0.078974     -0.012652
  H      -4.007832     -0.217784     -0.524534
  H      -3.040372     -2.451750     -0.033731
  H      -4.414670     -2.090159      1.026781
  H      -8.758795     -5.396495      4.819130
  H      -7.752263     -6.500417      3.898164
  H      -7.073235     -5.123455      6.547213
  H      -5.796516     -5.710016      5.488272
  H      -6.264769     -7.408746      7.146644
  H      -6.738960     -8.016006      5.552530
  H      -9.144611     -7.528322      6.070806
  H      -8.663201     -6.851916      7.652646
  H      -6.631282     -3.196483      5.340571
  H      -8.319751     -3.053480      4.904922
  H      -7.121994     -0.949276      4.316133
  H      -6.018615     -1.854946      3.265730
  H      -7.752988     -0.830992      1.875013
  H      -9.036693     -1.521107      2.878562
  H      -7.048320     -3.093525      1.148054
  H      -8.781505     -2.904787      0.848972
  H      -8.435829     -5.110106      1.922256
  H      -9.279031     -4.049596      3.031101
  H      -4.488374     -4.542833      6.985509
  H      -4.150935     -6.212829      7.443887
  H      -2.639827     -5.378187      9.294034
  H      -2.999913     -3.715227      8.818274
  H      -5.094397     -5.780937      9.708925
  H      -5.426244     -4.097930      9.275199
  H      -3.961785     -3.322796     11.177463
  H      -5.359453     -4.303195     11.711515
  H      -1.897216     -7.308938      6.720355
  H      -1.337381     -6.170956      7.911813
  H      -0.328222     -6.049589      5.026735
  H       0.487725     -6.983458      6.277175
  H       1.249213     -5.055921      7.402315
  H       1.111448     -4.386556      5.776553
  H      -0.087314     -2.784983      7.072349
  H      -0.714666     -3.991612      8.183990
  H      -2.469976     -3.060780      6.648755
  H      -1.560056     -3.662690      5.257286
  N      -4.352296     -2.951520      4.919656
  N      -4.559639     -2.026623      5.837100
  H      -5.431371     -1.502598      5.710348
  H      -3.750740     -1.424222      6.014229
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497326075815
  N      -2.785997     -3.519736      2.468328
  C      -2.100613     -4.470128      1.569805
  C      -2.270043     -5.899721      2.041299
  N      -3.658464     -6.072983      2.504556
  C      -4.633168     -5.998842      1.404720
  C      -5.991697     -5.663239      1.973823
  N      -5.891390     -4.690576      3.075367
  Mo     -4.057918     -4.288777      3.813412
  N      -3.141804     -5.557807      5.049134
  C      -3.118713     -6.981443      4.693506
  C      -3.862273     -7.229959      3.393101
  H      -3.589663     -7.593373      5.482630
  H      -2.078168     -7.335828      4.604546
  H      -4.940739     -7.309918      3.582645
  H      -3.525672     -8.166270      2.915347
  H      -6.598385     -5.260972      1.149154
  H      -6.506163     -6.577536      2.318277
  H      -4.308530     -5.196729      0.730749
  H      -4.659382     -6.940901      0.830072
  H      -1.019477     -4.273831      1.536468
  H      -2.463264     -4.352386      0.533700
  H      -1.605324     -6.088646      2.893097
  H      -2.023199     -6.618539      1.240936
  C      -2.528845     -2.092309      2.062272
  C      -1.026712     -1.870606      1.760932
  C      -0.063043     -2.282727      2.872723
  C       1.398156     -2.200823      2.424777
  C       2.357326     -2.986756      3.297120
  Cl      2.075204     -4.776201      3.137953
  C      -2.983991     -1.108337      3.149496
  C      -2.915406      0.361563      2.724265
  C      -3.757431      0.602597      1.469578
  C      -3.344612     -0.343582      0.341677
  C      -3.377348     -1.807778      0.793220
  C      -7.259579     -4.396018      3.644800
  C      -7.715491     -5.590578      4.523923
  C      -6.856043     -5.855649      5.757056
  C      -6.991894     -7.269229      6.331876
  C      -8.386406     -7.550815      6.862035
  Cl     -8.486614     -9.199846      7.592861
  C      -7.303238     -3.104406      4.477982
  C      -7.043744     -1.834765      3.661894
  C      -8.015918     -1.702994      2.487813
  C      -8.022486     -2.979206      1.643685
  C      -8.309912     -4.197665      2.519866
  C      -2.537557     -5.234319      6.399247
  C      -3.711181     -5.201940      7.405186
  C      -3.404594     -4.744418      8.829901
  C      -4.658968     -4.768873      9.703129
  C      -4.429260     -4.318281     11.133572
  Cl     -3.315011     -5.435515     12.025813
  C      -1.497862     -6.296408      6.831384
  C      -0.159712     -6.115541      6.115756
  C       0.532060     -4.824115      6.599087
  C      -0.497496     -3.808177      7.119967
  C      -1.797598     -3.863936      6.313590
  H      -0.759355     -2.397908      0.831457
  H      -0.879760     -0.806666      1.529626
  H      -0.283363     -3.312714      3.194426
  H      -0.208963     -1.650070      3.762993
  H       1.496523     -2.558304      1.386771
  H       1.737584     -1.150535      2.422661
  H       2.238045     -2.759168      4.364533
  H       3.402113     -2.829790      3.007436
  H      -4.034604     -1.328003      3.376151
  H      -2.405829     -1.281607      4.069918
  H      -1.873896      0.674443      2.545315
  H      -3.282058      0.987288      3.553015
  H      -3.675894      1.650438      1.143768
  H      -4.820568      0.427710      1.714692
  H      -2.334682     -0.080450     -0.013309
  H      -4.013617     -0.221299     -0.524210
  H      -3.044165     -2.453923     -0.032656
  H      -4.417442     -2.092861      1.029545
  H      -8.758771     -5.393736      4.817494
  H      -7.751681     -6.499210      3.899046
  H      -7.075269     -5.118892      6.546990
  H      -5.797474     -5.707451      5.490401
  H      -6.268218     -7.403317      7.150958
  H      -6.741329     -8.013301      5.557550
  H      -9.147270     -7.523019      6.072973
  H      -8.666544     -6.843994      7.653888
  H      -6.631874     -3.193526      5.339873
  H      -8.319843     -3.051980      4.901839
  H      -7.122801     -0.947329      4.312693
  H      -6.016897     -1.853852      3.264730
  H      -7.749108     -0.831316      1.870593
  H      -9.034204     -1.520795      2.872716
  H      -7.043279     -3.094817      1.146484
  H      -8.776103     -2.906106      0.845139
  H      -8.432714     -5.110216      1.921015
  H      -9.276597     -4.048288      3.027911
  H      -4.485805     -4.542746      6.986478
  H      -4.151263     -6.213905      7.443384
  H      -2.641309     -5.385155      9.295650
  H      -2.995022     -3.720534      8.821060
  H      -5.097819     -5.780145      9.706122
  H      -5.423320     -4.095514      9.273997
  H      -3.959391     -3.327413     11.179453
  H      -5.361015     -4.303901     11.710269
  H      -1.896611     -7.311812      6.721984
  H      -1.335784     -6.173323      7.912277
  H      -0.326542     -6.058148      5.026791
  H       0.488756     -6.987590      6.280909
  H       1.253779     -5.056978      7.396311
  H       1.108844     -4.389473      5.770333
  H      -0.085029     -2.788614      7.071802
  H      -0.711779     -3.996200      8.182817
  H      -2.468226     -3.063902      6.651082
  H      -1.560053     -3.664410      5.257385
  N      -4.349108     -2.952733      4.921514
  N      -4.557915     -2.025723      5.837117
  H      -5.424453     -1.494841      5.702257
  H      -3.746432     -1.429579      6.024074
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497333186147
  N      -2.785239     -3.519274      2.468543
  C      -2.098779     -4.469502      1.570624
  C      -2.268955     -5.899247      2.041235
  N      -3.657507     -6.072333      2.504132
  C      -4.631887     -5.997495      1.404231
  C      -5.990442     -5.661150      1.972973
  N      -5.889855     -4.690161      3.075920
  Mo     -4.056219     -4.289232      3.814370
  N      -3.141359     -5.559205      5.049239
  C      -3.118559     -6.982568      4.692924
  C      -3.861627     -7.229974      3.391941
  H      -3.590212     -7.594735      5.481466
  H      -2.078102     -7.337290      4.604454
  H      -4.940191     -7.310293      3.580732
  H      -3.524441     -8.165777      2.913608
  H      -6.596023     -5.256906      1.148404
  H      -6.506369     -6.575296      2.315670
  H      -4.306670     -5.195511      0.730380
  H      -4.658645     -6.939507      0.829519
  H      -1.017510     -4.273509      1.539324
  H      -2.459782     -4.351007      0.534023
  H      -1.604536     -6.088887      2.893164
  H      -2.022205     -6.617815      1.240614
  C      -2.528916     -2.092035      2.061837
  C      -1.026958     -1.869517      1.759974
  C      -0.063241     -2.279855      2.872594
  C       1.398219     -2.197997      2.425362
  C       2.356408     -2.986929      3.296092
  Cl      2.072542     -4.775774      3.132970
  C      -2.984158     -1.107677      3.148619
  C      -2.916993      0.361935      2.722358
  C      -3.759942      0.601495      1.468009
  C      -3.346829     -0.345050      0.340573
  C      -3.378340     -1.808953      0.793180
  C      -7.257985     -4.395919      3.645587
  C      -7.713799     -5.590562      4.524756
  C      -6.855164     -5.855209      5.758495
  C      -6.992219     -7.268187      6.334417
  C      -8.387039     -7.548040      6.864718
  Cl     -8.488697     -9.196135      7.597491
  C      -7.301641     -3.104202      4.478701
  C      -7.042903     -1.834480      3.662329
  C      -8.015493     -1.703186      2.488530
  C      -8.021482     -2.979398      1.644429
  C      -8.308461     -4.197898      2.520764
  C      -2.537394     -5.235689      6.399150
  C      -3.711247     -5.203160      7.404809
  C      -3.405162     -4.746360      8.829903
  C      -4.660505     -4.769602      9.701854
  C      -4.431834     -4.319647     11.132625
  Cl     -3.319817     -5.438340     12.025873
  C      -1.498221     -6.298121      6.831564
  C      -0.159428     -6.117709      6.116919
  C       0.531857     -4.825420      6.598973
  C      -0.497554     -3.809780      7.120547
  C      -1.797613     -3.865058      6.314115
  H      -0.759097     -2.398121      0.831387
  H      -0.880513     -0.805836      1.527178
  H      -0.283739     -3.309540      3.195200
  H      -0.209710     -1.646241      3.762075
  H       1.497038     -2.552593      1.386425
  H       1.738442     -1.147960      2.426609
  H       2.237440     -2.761498      4.364006
  H       3.401353     -2.830526      3.006649
  H      -4.034446     -1.328191      3.375826
  H      -2.405619     -1.279634      4.069082
  H      -1.875783      0.675347      2.542424
  H      -3.283473      0.987965      3.550958
  H      -3.679504      1.649195      1.141482
  H      -4.822777      0.425665      1.713902
  H      -2.337179     -0.081443     -0.014860
  H      -4.016154     -0.223948     -0.525245
  H      -3.045470     -2.455446     -0.032551
  H      -4.418070     -2.094408      1.030604
  H      -8.757302     -5.393841      4.817688
  H      -7.749542     -6.499351      3.900033
  H      -7.074647     -5.117809      6.547780
  H      -5.796391     -5.707522      5.492416
  H      -6.268840     -7.401973      7.153803
  H      -6.742121     -8.013303      5.560950
  H      -9.147849     -7.520563      6.075589
  H      -8.666623     -6.840050      7.655728
  H      -6.629802     -3.193072      5.340349
  H      -8.318098     -3.052198      4.902978
  H      -7.122329     -0.946679      4.312642
  H      -6.016131     -1.853300      3.264664
  H      -7.749827     -0.831165      1.871347
  H      -9.033804     -1.522019      2.873904
  H      -7.042337     -3.094690      1.147084
  H      -8.775346     -2.906646      0.846063
  H      -8.430886     -5.110557      1.921994
  H      -9.275149     -4.048775      3.028848
  H      -4.485369     -4.543337      6.986107
  H      -4.151625     -6.215015      7.442741
  H      -2.643179     -5.388316      9.296145
  H      -2.994307     -3.722995      8.821845
  H      -5.100471     -5.780395      9.703893
  H      -5.423523     -4.095211      9.271978
  H      -3.960877     -3.329327     11.179217
  H      -5.364198     -4.304313     11.708324
  H      -1.897293     -7.313402      6.721498
  H      -1.336786     -6.175557      7.912606
  H      -0.325040     -6.062370      5.027685
  H       0.488929     -6.989407      6.284404
  H       1.254686     -5.057440      7.395440
  H       1.107312     -4.390537      5.769345
  H      -0.084860     -2.790278      7.072863
  H      -0.712104     -3.998278      8.183258
  H      -2.468590     -3.065529      6.652370
  H      -1.560094     -3.664831      5.258049
  N      -4.347174     -2.953731      4.923388
  N      -4.557055     -2.023395      5.835295
  H      -5.423486     -1.492983      5.697575
  H      -3.746127     -1.426488      6.021963
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497337270255
  N      -2.785355     -3.519552      2.469467
  C      -2.098278     -4.469726      1.571941
  C      -2.268886     -5.899502      2.042137
  N      -3.657747     -6.072343      2.504325
  C      -4.631333     -5.997445      1.403805
  C      -5.990171     -5.660544      1.971645
  N      -5.889752     -4.689996      3.074939
  Mo     -4.056505     -4.290096      3.815210
  N      -3.142040     -5.560030      5.049623
  C      -3.119645     -6.983288      4.693107
  C      -3.862635     -7.230065      3.391930
  H      -3.591559     -7.595459      5.481488
  H      -2.079321     -7.338345      4.604601
  H      -4.941314     -7.310131      3.580143
  H      -3.525387     -8.165814      2.913523
  H      -6.594848     -5.255749      1.146649
  H      -6.506909     -6.574528      2.313555
  H      -4.305500     -5.195718      0.729967
  H      -4.657988     -6.939612      0.829351
  H      -1.016909     -4.273944      1.541658
  H      -2.458316     -4.350827      0.535066
  H      -1.604725     -6.089486      2.894195
  H      -2.021989     -6.617918      1.241418
  C      -2.528880     -2.092528      2.062577
  C      -1.027080     -1.869983      1.760093
  C      -0.063113     -2.278616      2.873233
  C       1.398393     -2.196117      2.426221
  C       2.356886     -2.984627      3.297035
  Cl      2.073988     -4.773645      3.134176
  C      -2.983620     -1.107991      3.149188
  C      -2.916760      0.361536      2.722591
  C      -3.760315      0.600824      1.468614
  C      -3.347695     -0.345973      0.341209
  C      -3.378967     -1.809731      0.794298
  C      -7.257818     -4.396307      3.644998
  C      -7.713520     -5.591133      4.523937
  C      -6.855538     -5.855591      5.758089
  C      -6.993418     -7.268225      6.334627
  C      -8.388418     -7.546940      6.865066
  Cl     -8.490969     -9.194413      7.599112
  C      -7.301772     -3.104777      4.478325
  C      -7.042977     -1.834853      3.662180
  C      -8.015698     -1.703439      2.488428
  C      -8.021669     -2.979472      1.644131
  C      -8.308501     -4.198158      2.520376
  C      -2.537539     -5.236160      6.399082
  C      -3.711026     -5.203552      7.405229
  C      -3.404394     -4.746828      8.830201
  C      -4.659736     -4.769285      9.702230
  C      -4.430757     -4.319300     11.132923
  Cl     -3.319262     -5.438427     12.026314
  C      -1.498161     -6.298425      6.831370
  C      -0.159680     -6.118407      6.116031
  C       0.531514     -4.825410      6.596348
  C      -0.497487     -3.810104      7.119259
  C      -1.798177     -3.865288      6.313879
  H      -0.758986     -2.399798      0.832267
  H      -0.880904     -0.806575      1.525947
  H      -0.283230     -3.308154      3.196698
  H      -0.210150     -1.644246      3.762051
  H       1.497817     -2.550290      1.387211
  H       1.738061     -1.145906      2.428053
  H       2.237804     -2.759198      4.364931
  H       3.401743     -2.827705      3.007566
  H      -4.033761     -1.328458      3.376844
  H      -2.404861     -1.279583      4.069620
  H      -1.875654      0.675005      2.542081
  H      -3.282855      0.987671      3.551281
  H      -3.679984      1.648437      1.141815
  H      -4.822991      0.424946      1.715111
  H      -2.338167     -0.082455     -0.014622
  H      -4.017301     -0.225111     -0.524422
  H      -3.046695     -2.456606     -0.031367
  H      -4.418538     -2.095110      1.032494
  H      -8.757200     -5.394680      4.816459
  H      -7.748797     -6.499851      3.899084
  H      -7.075245     -5.117854      6.547007
  H      -5.796548     -5.708314      5.492572
  H      -6.270185     -7.401840      7.154157
  H      -6.743700     -8.013978      5.561667
  H      -9.149205     -7.519672      6.075918
  H      -8.667589     -6.838171      7.655521
  H      -6.630251     -3.193632      5.340235
  H      -8.318399     -3.053110      4.902218
  H      -7.122893     -0.946936      4.312262
  H      -6.016200     -1.853614      3.264491
  H      -7.750489     -0.831104      1.871535
  H      -9.033966     -1.522769      2.874171
  H      -7.042579     -3.094597      1.146724
  H      -8.775652     -2.906618      0.845885
  H      -8.430927     -5.110702      1.921441
  H      -9.275121     -4.049089      3.028563
  H      -4.485079     -4.543606      6.986644
  H      -4.151341     -6.215415      7.443521
  H      -2.642837     -5.389397      9.296330
  H      -2.992858     -3.723748      8.822221
  H      -5.100191     -5.779862      9.704336
  H      -5.422315     -4.094494      9.272247
  H      -3.959316     -3.329206     11.179357
  H      -5.363062     -4.303423     11.708704
  H      -1.897333     -7.313681      6.721496
  H      -1.336276     -6.175781      7.912335
  H      -0.325703     -6.064625      5.026791
  H       0.488904     -6.989734      6.284535
  H       1.255978     -5.056652      7.391533
  H       1.105093     -4.390288      5.765553
  H      -0.084835     -2.790592      7.071379
  H      -0.711164     -3.998864      8.182107
  H      -2.469341     -3.066281      6.652990
  H      -1.561436     -3.664594      5.257703
  N      -4.347028     -2.954679      4.924564
  N      -4.556788     -2.021571      5.833602
  H      -5.417960     -1.484726      5.688228
  H      -3.742883     -1.430639      6.025846
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497339101618
  N      -2.785256     -3.519875      2.470156
  C      -2.098039     -4.469847      1.572520
  C      -2.268871     -5.899690      2.042355
  N      -3.657890     -6.072332      2.504169
  C      -4.631180     -5.997345      1.403350
  C      -5.990223     -5.660466      1.970907
  N      -5.889857     -4.689891      3.074079
  Mo     -4.056889     -4.290703      3.815459
  N      -3.142052     -5.560151      5.049544
  C      -3.119864     -6.983406      4.692890
  C      -3.863329     -7.229860      3.391928
  H      -3.591534     -7.595639      5.481345
  H      -2.079642     -7.338661      4.603862
  H      -4.942038     -7.309406      3.580182
  H      -3.526581     -8.165874      2.913642
  H      -6.594759     -5.255887      1.145652
  H      -6.506989     -6.574504      2.312650
  H      -4.305226     -5.195593      0.729600
  H      -4.657640     -6.939487      0.828847
  H      -1.016631     -4.274289      1.542347
  H      -2.457840     -4.350636      0.535584
  H      -1.604648     -6.090032      2.894249
  H      -2.021974     -6.617846      1.241391
  C      -2.528745     -2.092817      2.063474
  C      -1.027104     -1.870164      1.760546
  C      -0.062576     -2.279257      2.873056
  C       1.398645     -2.195809      2.425454
  C       2.357818     -2.984510      3.295346
  Cl      2.075510     -4.773515      3.131372
  C      -2.983265     -1.108623      3.150310
  C      -2.916473      0.361106      2.724192
  C      -3.760155      0.600821      1.470366
  C      -3.347960     -0.345790      0.342596
  C      -3.379250     -1.809598      0.795483
  C      -7.257716     -4.396186      3.644329
  C      -7.712988     -5.590584      4.524004
  C      -6.855111     -5.854050      5.758368
  C      -6.993377     -7.266168      6.336195
  C      -8.388377     -7.543943      6.867146
  Cl     -8.491245     -9.190621      7.602902
  C      -7.301863     -3.103991      4.476664
  C      -7.043143     -1.834720      3.659509
  C      -8.016064     -1.704391      2.485704
  C      -8.022035     -2.981043      1.642367
  C      -8.308552     -4.199149      2.519615
  C      -2.537845     -5.236406      6.399271
  C      -3.711267     -5.204906      7.405618
  C      -3.404470     -4.748341      8.830559
  C      -4.659473     -4.771571      9.703079
  C      -4.430131     -4.321614     11.133739
  Cl     -3.317590     -5.440168     12.026550
  C      -1.497840     -6.298279      6.831062
  C      -0.159532     -6.117226      6.115618
  C       0.530889     -4.823876      6.596106
  C      -0.498582     -3.809627      7.120069
  C      -1.799303     -3.865089      6.314812
  H      -0.759206     -2.399556      0.832428
  H      -0.881004     -0.806645      1.526866
  H      -0.282081     -3.309194      3.195795
  H      -0.209538     -1.645689      3.762461
  H       1.497868     -2.549287      1.386180
  H       1.737809     -1.145424      2.427854
  H       2.238924     -2.759991      4.363460
  H       3.402504     -2.826827      3.005665
  H      -4.033431     -1.328956      3.377998
  H      -2.404358     -1.280551      4.070639
  H      -1.875399      0.674790      2.543829
  H      -3.282591      0.986914      3.553138
  H      -3.679611      1.648499      1.143815
  H      -4.822830      0.425092      1.716996
  H      -2.338481     -0.082307     -0.013417
  H      -4.017753     -0.224581     -0.522840
  H      -3.047416     -2.456624     -0.030255
  H      -4.418782     -2.094918      1.033991
  H      -8.756779     -5.394482      4.816390
  H      -7.747755     -6.499635      3.899589
  H      -7.074692     -5.115586      6.546652
  H      -5.796055     -5.707271      5.492853
  H      -6.270037     -7.399271      7.155717
  H      -6.744058     -8.012715      5.563865
  H      -9.149282     -7.517279      6.078086
  H      -8.667190     -6.834251      7.656909
  H      -6.630443     -3.191690      5.338776
  H      -8.318578     -3.052153      4.900353
  H      -7.123398     -0.946280      4.308782
  H      -6.016389     -1.853715      3.261887
  H      -7.751076     -0.832383      1.868234
  H      -9.034275     -1.523613      2.871594
  H      -7.042925     -3.096361      1.145034
  H      -8.776048     -2.908909      0.844076
  H      -8.430731     -5.112189      1.921319
  H      -9.275203     -4.049880      3.027675
  H      -4.485719     -4.545383      6.987118
  H      -4.150937     -6.217065      7.443758
  H      -2.642487     -5.390768      9.296222
  H      -2.993357     -3.725082      8.822794
  H      -5.099355     -5.782393      9.705340
  H      -5.422597     -4.097134      9.273490
  H      -3.959296     -3.331220     11.180088
  H      -5.362177     -4.306389     11.709969
  H      -1.896436     -7.313690      6.720549
  H      -1.335986     -6.176168      7.912096
  H      -0.325795     -6.063393      5.026399
  H       0.489613     -6.988175      6.283915
  H       1.256231     -5.054875      7.390561
  H       1.103410     -4.387722      5.765123
  H      -0.086559     -2.789826      7.072721
  H      -0.711802     -3.999228      8.182886
  H      -2.471058     -3.066693      6.654092
  H      -1.562633     -3.663761      5.258715
  N      -4.347797     -2.955578      4.925243
  N      -4.557254     -2.020370      5.831968
  H      -5.417731     -1.483012      5.684909
  H      -3.742517     -1.430634      6.024065
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497341105726
  N      -2.785475     -3.520101      2.470819
  C      -2.098386     -4.469898      1.572953
  C      -2.268888     -5.899806      2.042705
  N      -3.657846     -6.072634      2.504416
  C      -4.631099     -5.997909      1.403507
  C      -5.990247     -5.661366      1.971035
  N      -5.890051     -4.690192      3.073591
  Mo     -4.057381     -4.291174      3.815798
  N      -3.141798     -5.560030      5.049731
  C      -3.119529     -6.983320      4.693168
  C      -3.863407     -7.229864      3.392512
  H      -3.590755     -7.595613      5.481823
  H      -2.079289     -7.338442      4.603633
  H      -4.942090     -7.308935      3.581105
  H      -3.527233     -8.166226      2.914474
  H      -6.595068     -5.257605      1.145597
  H      -6.506524     -6.575514      2.313239
  H      -4.305365     -5.196055      0.729776
  H      -4.657204     -6.940045      0.828987
  H      -1.017026     -4.274182      1.542190
  H      -2.458592     -4.350742      0.536142
  H      -1.604514     -6.090107      2.894456
  H      -2.021835     -6.617760      1.241605
  C      -2.528973     -2.093053      2.064053
  C      -1.027428     -1.870504      1.760882
  C      -0.062556     -2.279716      2.873022
  C       1.398422     -2.195986      2.424776
  C       2.358287     -2.983618      3.294883
  Cl      2.076694     -4.772833      3.132037
  C      -2.983425     -1.108944      3.150908
  C      -2.916482      0.360866      2.724986
  C      -3.760041      0.600787      1.471113
  C      -3.348152     -0.345895      0.343243
  C      -3.379631     -1.809672      0.796096
  C      -7.257842     -4.396100      3.643798
  C      -7.713356     -5.590305      4.523592
  C      -6.855636     -5.853655      5.758071
  C      -6.994520     -7.265499      6.336484
  C      -8.389640     -7.542499      6.867532
  Cl     -8.493101     -9.188758      7.604112
  C      -7.301925     -3.103760      4.475859
  C      -7.042501     -1.834840      3.658481
  C      -8.015176     -1.704329      2.484459
  C      -8.021706     -2.981173      1.641434
  C      -8.308569     -4.199022      2.518941
  C      -2.537586     -5.236335      6.399564
  C      -3.710961     -5.205435      7.406000
  C      -3.404122     -4.749179      8.830998
  C      -4.658942     -4.773010      9.703756
  C      -4.429427     -4.323376     11.134503
  Cl     -3.316238     -5.441760     12.026693
  C      -1.497075     -6.297931      6.830793
  C      -0.159030     -6.116133      6.115043
  C       0.530997     -4.822558      6.595598
  C      -0.498761     -3.809036      7.120360
  C      -1.799519     -3.864809      6.315214
  H      -0.759711     -2.399720      0.832606
  H      -0.881317     -0.806941      1.527373
  H      -0.281669     -3.309754      3.195688
  H      -0.209292     -1.646374      3.762635
  H       1.497296     -2.550413      1.385785
  H       1.737149     -1.145458      2.425973
  H       2.239500     -2.758595      4.362902
  H       3.402822     -2.825536      3.004881
  H      -4.033663     -1.329062      3.378442
  H      -2.404627     -1.281118      4.071234
  H      -1.875400      0.674651      2.544918
  H      -3.282788      0.986546      3.553953
  H      -3.679162      1.648454      1.144598
  H      -4.822777      0.425413      1.717690
  H      -2.338676     -0.082568     -0.012900
  H      -4.018044     -0.224420     -0.522071
  H      -3.048042     -2.456929     -0.029565
  H      -4.419173     -2.094871      1.034765
  H      -8.757184     -5.394252      4.815857
  H      -7.747970     -6.499396      3.899230
  H      -7.074852     -5.114758      6.546043
  H      -5.796474     -5.707560      5.492523
  H      -6.271230     -7.398598      7.156054
  H      -6.745510     -8.012427      5.564425
  H      -9.150492     -7.515951      6.078417
  H      -8.668216     -6.832293      7.656917
  H      -6.630860     -3.191138      5.338235
  H      -8.318785     -3.051484      4.899149
  H      -7.122631     -0.946315      4.307649
  H      -6.015694     -1.854402      3.261091
  H      -7.749460     -0.832632      1.866839
  H      -9.033295     -1.522763      2.870206
  H      -7.042591     -3.096884      1.144168
  H      -8.775617     -2.908962      0.843065
  H      -8.430952     -5.112131      1.920795
  H      -9.275238     -4.049378      3.026867
  H      -4.485577     -4.546031      6.987559
  H      -4.150467     -6.217668      7.443803
  H      -2.641900     -5.391551      9.296328
  H      -2.993255     -3.725821      8.823520
  H      -5.098537     -5.783959      9.705914
  H      -5.422377     -4.098683      9.274543
  H      -3.959000     -3.332795     11.181041
  H      -5.361334     -4.308721     11.710971
  H      -1.895242     -7.313479      6.719981
  H      -1.335042     -6.176122      7.911815
  H      -0.325683     -6.062108      5.025894
  H       0.490508     -6.986868      6.282915
  H       1.257045     -5.053352      7.389459
  H       1.102687     -4.385754      5.764399
  H      -0.087240     -2.789015      7.073426
  H      -0.711564     -3.999278      8.183140
  H      -2.471510     -3.066554      6.654365
  H      -1.562874     -3.663384      5.259115
  N      -4.348884     -2.956087      4.925415
  N      -4.558406     -2.019702      5.830918
  H      -5.417321     -1.480604      5.681134
  H      -3.742529     -1.431850      6.023959
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668104-3g1P/orca E -7215.497340448295
  N      -2.785534     -3.520137      2.471045
  C      -2.098651     -4.469807      1.572905
  C      -2.268860     -5.899811      2.042515
  N      -3.657684     -6.072878      2.504341
  C      -4.631176     -5.998241      1.403613
  C      -5.990249     -5.662061      1.971461
  N      -5.890057     -4.690391      3.073533
  Mo     -4.057430     -4.291469      3.815896
  N      -3.141348     -5.560161      5.049678
  C      -3.118945     -6.983438      4.693041
  C      -3.863101     -7.230008      3.392587
  H      -3.589870     -7.595870      5.481762
  H      -2.078657     -7.338370      4.603196
  H      -4.941740     -7.308825      3.581584
  H      -3.527365     -8.166546      2.914590
  H      -6.595518     -5.258904      1.146077
  H      -6.506011     -6.576322      2.314172
  H      -4.305753     -5.196204      0.729947
  H      -4.657149     -6.940293      0.828949
  H      -1.017341     -4.273942      1.541630
  H      -2.459285     -4.350694      0.536230
  H      -1.604362     -6.090109      2.894171
  H      -2.021727     -6.617589      1.241278
  C      -2.529246     -2.093038      2.064204
  C      -1.027741     -1.870295      1.761068
  C      -0.062778     -2.279749      2.873007
  C       1.398120     -2.196073      2.424496
  C       2.358228     -2.983063      3.294928
  Cl      2.076863     -4.772404      3.132945
  C      -2.983884     -1.109106      3.151155
  C      -2.916974      0.360774      2.725464
  C      -3.760356      0.600808      1.471484
  C      -3.348445     -0.345808      0.343546
  C      -3.379922     -1.809610      0.796232
  C      -7.257884     -4.395811      3.643485
  C      -7.713541     -5.589634      4.523752
  C      -6.855767     -5.852555      5.758298
  C      -6.994934     -7.264046      6.337519
  C      -8.390079     -7.540472      6.868802
  Cl     -8.493781     -9.186240      7.606434
  C      -7.301957     -3.103106      4.474929
  C      -7.042122     -1.834689      3.656915
  C      -8.014575     -1.704440      2.482693
  C      -8.021430     -2.981743      1.640353
  C      -8.308503     -4.199104      2.518444
  C      -2.537247     -5.236579      6.399662
  C      -3.710684     -5.206040      7.405975
  C      -3.403916     -4.750386      8.831173
  C      -4.658711     -4.774643      9.703936
  C      -4.429184     -4.325634     11.134889
  Cl     -3.315848     -5.444322     12.026505
  C      -1.496471     -6.297973      6.830679
  C      -0.158435     -6.115657      6.115057
  C       0.531222     -4.821937      6.595840
  C      -0.498883     -3.808881      7.120829
  C      -1.799480     -3.864910      6.315444
  H      -0.760059     -2.399142      0.832571
  H      -0.881715     -0.806634      1.527914
  H      -0.281788     -3.309821      3.195579
  H      -0.209351     -1.646555      3.762766
  H       1.496745     -2.551302      1.385747
  H       1.736735     -1.145507      2.424731
  H       2.239472     -2.757543      4.362848
  H       3.402722     -2.824952      3.004795
  H      -4.034151     -1.329326      3.378470
  H      -2.405173     -1.281451      4.071484
  H      -1.875895      0.674709      2.545681
  H      -3.283545      0.986298      3.554437
  H      -3.679367      1.648495      1.145048
  H      -4.823151      0.425557      1.717895
  H      -2.338985     -0.082429     -0.012611
  H      -4.018377     -0.224191     -0.521721
  H      -3.048307     -2.456826     -0.029450
  H      -4.419458     -2.094861      1.034898
  H      -8.757356     -5.393472      4.815962
  H      -7.748138     -6.498968      3.899735
  H      -7.074637     -5.113119      6.545860
  H      -5.796591     -5.706970      5.492498
  H      -6.271617     -7.396896      7.157112
  H      -6.746124     -8.011408      5.565815
  H      -9.150949     -7.514289      6.079690
  H      -8.668512     -6.829714      7.657742
  H      -6.631075     -3.190016      5.337470
  H      -8.318891     -3.050392      4.897980
  H      -7.122025     -0.945898      4.305772
  H      -6.015277     -1.854781      3.259616
  H      -7.748272     -0.833250      1.864594
  H      -9.032656     -1.522113      2.868161
  H      -7.042338     -3.097877      1.143111
  H      -8.775309     -2.909794      0.841933
  H      -8.431016     -5.112478      1.920732
  H      -9.275188     -4.049085      3.026244
  H      -4.485254     -4.546443      6.987708
  H      -4.150344     -6.218227      7.443226
  H      -2.641648     -5.392895      9.296237
  H      -2.993081     -3.727008      8.824108
  H      -5.098300     -5.785602      9.705694
  H      -5.422205     -4.100159      9.275065
  H      -3.958867     -3.335021     11.181872
  H      -5.361082     -4.311355     11.711381
  H      -1.894300     -7.313627      6.719677
  H      -1.334536     -6.176301      7.911737
  H      -0.325029     -6.061467      5.025905
  H       0.491319     -6.986257      6.282789
  H       1.257457     -5.052577      7.389573
  H       1.102673     -4.384810      5.764643
  H      -0.087710     -2.788701      7.074338
  H      -0.711711     -3.999593      8.183519
  H      -2.471624     -3.066678      6.654402
  H      -1.562670     -3.663466      5.259390
  N      -4.349246     -2.956428      4.925438
  N      -4.558908     -2.019547      5.830424
  H      -5.417233     -1.479785      5.679718
  H      -3.742571     -1.432610      6.024306
