110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.829023853880
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  H      -5.779916     -2.548963      5.230938
  H      -4.327265     -2.531266      6.040821
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.855313749566
  N      -3.636210     -3.719855      1.909538
  C      -3.513934     -4.853955      1.016922
  C      -2.863875     -6.049657      1.727239
  N      -3.596025     -6.294816      2.977350
  C      -4.861806     -7.001978      2.727069
  C      -5.869706     -6.579260      3.795773
  N      -5.920057     -5.129474      3.832419
  Mo     -4.083607     -4.328157      3.855463
  N      -2.994052     -5.150052      5.405587
  C      -2.016289     -6.045885      4.828713
  C      -2.766924     -7.036100      3.937972
  H      -1.454061     -6.626488      5.571611
  H      -1.257552     -5.506288      4.224868
  H      -3.425089     -7.619696      4.590852
  H      -2.082854     -7.727997      3.419071
  H      -6.834965     -7.049299      3.573655
  H      -5.531104     -6.980265      4.772452
  H      -5.251482     -6.686269      1.755204
  H      -4.708237     -8.093541      2.708804
  H      -2.935293     -4.644747      0.109004
  H      -4.521920     -5.150555      0.681738
  H      -1.829631     -5.786126      1.981151
  H      -2.848411     -6.948832      1.084443
  C       1.240031     -1.716738      2.800752
  N      -0.043344     -1.047158      2.960849
  C      -0.985567     -1.772686      3.803945
  C      -1.699305     -2.934608      3.106126
  C      -2.603624     -2.675702      1.860313
  C      -1.702708     -2.603155      0.604755
  C      -2.418706     -2.183342     -0.684050
  C      -3.163919     -0.863704     -0.491982
  C      -4.109802     -0.996909      0.698762
  C      -3.316773     -1.307348      1.967526
  C     -10.449628     -5.858481      6.177839
  N      -9.168996     -6.404773      5.756130
  C      -8.020980     -5.589607      6.144481
  C      -7.792011     -4.327949      5.299257
  C      -7.248889     -4.501420      3.838653
  C      -8.320283     -5.252272      3.009469
  C      -8.024113     -5.342849      1.507920
  C      -7.472777     -4.017021      0.956844
  C      -7.850661     -2.870510      1.889288
  C      -7.127053     -3.063707      3.221665
  C      -3.631787     -0.785113      8.599525
  N      -3.040248     -1.672741      7.607744
  C      -2.207863     -2.733397      8.183977
  C      -1.893333     -3.757944      7.096063
  C      -2.911667     -4.934272      6.861949
  C      -2.400893     -6.193150      7.615181
  C      -2.527220     -6.105843      9.139667
  C      -3.962683     -5.803809      9.603480
  C      -4.890162     -5.659439      8.401536
  C      -4.352086     -4.638824      7.396473
  H       1.736554     -1.942859      3.763074
  H       1.901431     -1.082097      2.203804
  H       1.093695     -2.659318      2.263889
  H       0.110862     -0.125001      3.364880
  H      -0.468719     -2.185048      4.696243
  H      -1.734366     -1.055419      4.160033
  H      -0.955323     -3.691924      2.828131
  H      -2.399124     -3.370047      3.848665
  H      -1.179846     -3.557524      0.450084
  H      -0.940740     -1.850718      0.836426
  H      -1.675720     -2.089254     -1.487446
  H      -3.145084     -2.945599     -0.992131
  H      -3.722540     -0.611878     -1.402511
  H      -2.444991     -0.055417     -0.300311
  H      -4.682695     -0.071390      0.838555
  H      -4.818400     -1.816763      0.518183
  H      -4.005500     -1.337849      2.819835
  H      -2.573210     -0.517726      2.124794
  H     -10.499873     -5.650058      7.263937
  H     -10.640596     -4.922262      5.643895
  H     -11.242633     -6.566269      5.918830
  H      -9.057628     -7.333347      6.160296
  H      -8.122980     -5.261991      7.200270
  H      -7.127571     -6.217983      6.079513
  H      -7.060554     -3.722589      5.855082
  H      -8.727071     -3.756361      5.248494
  H      -8.504988     -6.244064      3.425753
  H      -9.254810     -4.697788      3.147157
  H      -8.959967     -5.600139      0.994681
  H      -7.316233     -6.155597      1.309277
  H      -7.843965     -3.838042     -0.059609
  H      -6.377067     -4.051168      0.917059
  H      -8.939624     -2.829736      2.023798
  H      -7.538657     -1.913112      1.453746
  H      -6.056254     -2.915172      3.032077
  H      -7.474954     -2.307072      3.934856
  H      -4.327243     -1.370487      9.213221
  H      -4.196990     -0.001469      8.086236
  H      -2.890689     -0.309338      9.265550
  H      -2.454528     -1.125589      6.969885
  H      -2.760478     -3.189787      9.012519
  H      -1.268380     -2.327515      8.606913
  H      -1.820666     -3.209034      6.149973
  H      -0.904045     -4.195018      7.283612
  H      -1.339525     -6.357159      7.391784
  H      -2.953542     -7.066383      7.247270
  H      -2.188396     -7.059611      9.561820
  H      -1.838331     -5.335660      9.505518
  H      -4.331713     -6.600535     10.260871
  H      -3.984609     -4.873535     10.185485
  H      -5.879992     -5.332344      8.742611
  H      -5.023528     -6.633743      7.914529
  H      -4.403651     -3.652715      7.861112
  H      -4.995012     -4.645438      6.519530
  N      -4.819349     -2.801946      5.113825
  H      -5.741867     -2.373181      5.056754
  H      -4.304178     -2.363422      5.883240
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.868350327530
  N      -3.624283     -3.727450      1.932026
  C      -3.510905     -4.856809      1.010313
  C      -2.868247     -6.066572      1.692254
  N      -3.604484     -6.328771      2.954675
  C      -4.885939     -7.030441      2.706627
  C      -5.879926     -6.604684      3.784550
  N      -5.927425     -5.142779      3.819124
  Mo     -4.084712     -4.341392      3.863781
  N      -2.990372     -5.186510      5.402272
  C      -2.013981     -6.100051      4.807432
  C      -2.767082     -7.086579      3.918033
  H      -1.449044     -6.685049      5.544230
  H      -1.251076     -5.566411      4.199192
  H      -3.428496     -7.673653      4.570034
  H      -2.090481     -7.781167      3.386057
  H      -6.851684     -7.066102      3.562845
  H      -5.546595     -7.016065      4.760701
  H      -5.278875     -6.707021      1.734206
  H      -4.734678     -8.125049      2.679724
  H      -2.933771     -4.630239      0.101379
  H      -4.523523     -5.141392      0.667288
  H      -1.828823     -5.814419      1.951461
  H      -2.858049     -6.961675      1.038320
  C       1.274981     -1.704028      2.786242
  N      -0.006258     -1.025903      2.967902
  C      -0.943844     -1.759719      3.818102
  C      -1.660605     -2.918304      3.118671
  C      -2.588337     -2.662472      1.888336
  C      -1.720413     -2.592729      0.611303
  C      -2.471296     -2.163763     -0.658978
  C      -3.213862     -0.839760     -0.441587
  C      -4.128933     -0.970327      0.779021
  C      -3.306735     -1.296351      2.029149
  C     -10.447515     -5.863393      6.191638
  N      -9.165565     -6.417573      5.768165
  C      -8.014931     -5.584906      6.138202
  C      -7.801778     -4.330427      5.277254
  C      -7.267495     -4.504067      3.815588
  C      -8.322888     -5.272833      2.979555
  C      -8.018293     -5.368418      1.475960
  C      -7.480100     -4.035901      0.912909
  C      -7.877965     -2.885626      1.840398
  C      -7.160622     -3.060677      3.182438
  C      -3.622568     -0.774506      8.589528
  N      -3.021831     -1.667845      7.603337
  C      -2.193811     -2.734031      8.186826
  C      -1.879227     -3.773807      7.107293
  C      -2.906375     -4.947112      6.873653
  C      -2.404596     -6.196701      7.649141
  C      -2.535358     -6.077137      9.174405
  C      -3.976470     -5.757828      9.632989
  C      -4.902456     -5.629354      8.424126
  C      -4.354778     -4.629805      7.398514
  H       1.783031     -1.950961      3.743526
  H       1.942488     -1.067514      2.188076
  H       1.121118     -2.643972      2.234683
  H       0.152691     -0.106041      3.381201
  H      -0.423705     -2.181908      4.707540
  H      -1.694869     -1.045373      4.187670
  H      -0.923086     -3.685892      2.832568
  H      -2.348095     -3.355153      3.877359
  H      -1.200555     -3.552868      0.444616
  H      -0.944427     -1.841999      0.829195
  H      -1.748894     -2.071540     -1.487159
  H      -3.209904     -2.928127     -0.952270
  H      -3.796582     -0.579884     -1.340862
  H      -2.484490     -0.028682     -0.267940
  H      -4.701350     -0.042309      0.940359
  H      -4.850138     -1.788382      0.609000
  H      -3.970522     -1.338275      2.908987
  H      -2.556516     -0.503673      2.182199
  H     -10.491672     -5.630780      7.278770
  H     -10.651033     -4.931912      5.641905
  H     -11.249883     -6.576576      5.953407
  H      -9.049660     -7.341859      6.187219
  H      -8.106224     -5.241828      7.194389
  H      -7.112638     -6.211204      6.078247
  H      -7.066565     -3.712216      5.821885
  H      -8.744139     -3.757940      5.227991
  H      -8.508080     -6.265660      3.405145
  H      -9.267420     -4.723859      3.112639
  H      -8.952214     -5.642228      0.958346
  H      -7.300335     -6.180805      1.282499
  H      -7.848286     -3.868857     -0.111474
  H      -6.378732     -4.057670      0.873038
  H      -8.973811     -2.857898      1.968330
  H      -7.578787     -1.919856      1.401804
  H      -6.094749     -2.879118      2.991288
  H      -7.519847     -2.303297      3.896363
  H      -4.334081     -1.358840      9.195940
  H      -4.184584      0.015506      8.070567
  H      -2.890185     -0.295406      9.273385
  H      -2.430143     -1.127450      6.964323
  H      -2.756343     -3.182825      9.020181
  H      -1.253523     -2.331322      8.621523
  H      -1.792730     -3.231330      6.156542
  H      -0.888974     -4.220291      7.302725
  H      -1.339804     -6.371668      7.433092
  H      -2.961801     -7.078851      7.292619
  H      -2.196501     -7.025643      9.619021
  H      -1.838456     -5.300449      9.528542
  H      -4.350641     -6.540129     10.312765
  H      -3.995098     -4.811555     10.199262
  H      -5.898024     -5.290380      8.754058
  H      -5.041611     -6.617740      7.954337
  H      -4.400833     -3.627742      7.841442
  H      -5.003308     -4.632688      6.520918
  N      -4.751325     -2.783883      5.064120
  H      -5.652112     -2.322592      4.995474
  H      -4.215657     -2.359276      5.828621
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.876669853132
  N      -3.608730     -3.745930      1.967974
  C      -3.493966     -4.867873      1.027353
  C      -2.863792     -6.088734      1.689426
  N      -3.610857     -6.366577      2.948579
  C      -4.898428     -7.063041      2.693377
  C      -5.890318     -6.633653      3.769622
  N      -5.937711     -5.166613      3.802044
  Mo     -4.097366     -4.359286      3.877763
  N      -3.005786     -5.223317      5.403249
  C      -2.027219     -6.143242      4.808431
  C      -2.774629     -7.130752      3.919313
  H      -1.463438     -6.723757      5.552318
  H      -1.261057     -5.612715      4.202096
  H      -3.443911     -7.719699      4.562441
  H      -2.100031     -7.824794      3.384135
  H      -6.865013     -7.087372      3.544900
  H      -5.567824     -7.049278      4.746419
  H      -5.282227     -6.736087      1.717656
  H      -4.747403     -8.158069      2.662725
  H      -2.913635     -4.624982      0.124717
  H      -4.505799     -5.139704      0.671293
  H      -1.825028     -5.847863      1.964532
  H      -2.852385     -6.978718      1.028758
  C       1.276549     -1.669684      2.774535
  N      -0.003216     -0.992554      2.966879
  C      -0.927152     -1.730802      3.833350
  C      -1.634660     -2.899839      3.145675
  C      -2.579777     -2.658989      1.926808
  C      -1.739311     -2.591509      0.634502
  C      -2.518843     -2.168139     -0.620883
  C      -3.267282     -0.848219     -0.391415
  C      -4.156594     -0.975203      0.849138
  C      -3.312295     -1.302904      2.083441
  C     -10.422855     -5.817438      6.205691
  N      -9.151368     -6.389311      5.773302
  C      -7.991671     -5.557586      6.124111
  C      -7.786540     -4.314473      5.250233
  C      -7.272165     -4.502984      3.791587
  C      -8.336174     -5.259780      2.958219
  C      -8.032104     -5.368804      1.455792
  C      -7.467093     -4.050414      0.882295
  C      -7.841131     -2.885897      1.802770
  C      -7.133154     -3.067096      3.150115
  C      -3.630544     -0.753121      8.577967
  N      -3.043036     -1.650762      7.587965
  C      -2.216925     -2.720510      8.168342
  C      -1.909954     -3.777962      7.101103
  C      -2.927225     -4.962409      6.873799
  C      -2.394717     -6.196422      7.644823
  C      -2.512356     -6.064854      9.170383
  C      -3.959085     -5.770541      9.639605
  C      -4.899309     -5.670053      8.437076
  C      -4.380303     -4.668012      7.399124
  H       1.794901     -1.920017      3.726525
  H       1.941989     -1.035959      2.169663
  H       1.120971     -2.610359      2.222816
  H       0.156049     -0.071305      3.376878
  H      -0.401030     -2.144902      4.723585
  H      -1.683378     -1.023146      4.207096
  H      -0.900136     -3.673272      2.862954
  H      -2.305300     -3.335019      3.923683
  H      -1.215781     -3.549749      0.465371
  H      -0.959092     -1.837399      0.835045
  H      -1.816454     -2.076524     -1.466889
  H      -3.258433     -2.938777     -0.897838
  H      -3.867555     -0.591267     -1.280655
  H      -2.537736     -0.031511     -0.237356
  H      -4.732612     -0.050327      1.020566
  H      -4.881464     -1.793328      0.691454
  H      -3.950848     -1.354275      2.982226
  H      -2.564643     -0.504679      2.229108
  H     -10.452424     -5.565713      7.290081
  H     -10.629844     -4.891229      5.646599
  H     -11.238362     -6.524254      5.990060
  H      -9.038525     -7.308400      6.203842
  H      -8.062983     -5.204025      7.178880
  H      -7.091986     -6.189261      6.063208
  H      -7.038784     -3.694808      5.774938
  H      -8.723401     -3.729274      5.209321
  H      -8.548694     -6.244808      3.391789
  H      -9.271164     -4.691131      3.090706
  H      -8.970959     -5.629668      0.938894
  H      -7.332515     -6.198481      1.265024
  H      -7.828667     -3.883476     -0.144972
  H      -6.366001     -4.097429      0.839679
  H      -8.937675     -2.834847      1.925948
  H      -7.524615     -1.925865      1.362049
  H      -6.063728     -2.892928      2.961441
  H      -7.476551     -2.301488      3.864811
  H      -4.346332     -1.328466      9.188957
  H      -4.191084      0.043199      8.065251
  H      -2.894463     -0.278229      9.262569
  H      -2.455773     -1.117786      6.940872
  H      -2.777287     -3.156037      9.011393
  H      -1.272862     -2.319904      8.597840
  H      -1.823104     -3.245001      6.144055
  H      -0.916961     -4.219851      7.297626
  H      -1.329017     -6.354015      7.415136
  H      -2.937417     -7.092989      7.299026
  H      -2.146064     -7.000591      9.621972
  H      -1.826704     -5.271535      9.512384
  H      -4.308595     -6.551878     10.334320
  H      -3.992862     -4.818539     10.197374
  H      -5.901964     -5.350687      8.768274
  H      -5.023991     -6.666432      7.977414
  H      -4.442938     -3.659367      7.828130
  H      -5.040476     -4.675856      6.526536
  N      -4.713937     -2.771567      5.002477
  H      -5.599442     -2.280791      4.907938
  H      -4.170442     -2.352706      5.765073
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.882186213818
  N      -3.592324     -3.752356      2.020218
  C      -3.487546     -4.858308      1.057474
  C      -2.876554     -6.098794      1.692118
  N      -3.629889     -6.394673      2.941513
  C      -4.923750     -7.075790      2.680348
  C      -5.911161     -6.643088      3.757992
  N      -5.948352     -5.177606      3.792841
  Mo     -4.108528     -4.373557      3.901510
  N      -3.014543     -5.267535      5.399726
  C      -2.045591     -6.191670      4.798721
  C      -2.798994     -7.170561      3.908442
  H      -1.482280     -6.773297      5.542192
  H      -1.278161     -5.664121      4.192416
  H      -3.475889     -7.760629      4.541772
  H      -2.131130     -7.863732      3.365227
  H      -6.893336     -7.081152      3.528817
  H      -5.600617     -7.067018      4.733874
  H      -5.298931     -6.739201      1.704770
  H      -4.780979     -8.171442      2.641341
  H      -2.905929     -4.599778      0.161676
  H      -4.501533     -5.107631      0.692489
  H      -1.836995     -5.878604      1.980628
  H      -2.872543     -6.977555      1.017858
  C       1.284480     -1.650601      2.756139
  N       0.011947     -0.970017      2.969887
  C      -0.896214     -1.709070      3.854330
  C      -1.606715     -2.885155      3.182928
  C      -2.573405     -2.648808      1.980541
  C      -1.762291     -2.569680      0.671816
  C      -2.574091     -2.149516     -0.562791
  C      -3.335176     -0.842618     -0.312900
  C      -4.194921     -0.979475      0.945810
  C      -3.323409     -1.307521      2.157987
  C     -10.414103     -5.771254      6.196754
  N      -9.141376     -6.349042      5.780080
  C      -7.986829     -5.503527      6.112833
  C      -7.791904     -4.280803      5.212604
  C      -7.276929     -4.497857      3.763275
  C      -8.329252     -5.272388      2.937348
  C      -8.007752     -5.412710      1.442751
  C      -7.437391     -4.107700      0.845497
  C      -7.818166     -2.924396      1.734980
  C      -7.126220     -3.079840      3.092876
  C      -3.624820     -0.760295      8.554990
  N      -3.050076     -1.657297      7.559841
  C      -2.223219     -2.726268      8.135702
  C      -1.920159     -3.794568      7.079765
  C      -2.931253     -4.984961      6.864389
  C      -2.384154     -6.203667      7.646007
  C      -2.488548     -6.044623      9.169114
  C      -3.933895     -5.751141      9.643081
  C      -4.884597     -5.677065      8.447569
  C      -4.378800     -4.690492      7.391174
  H       1.817189     -1.908629      3.697328
  H       1.944487     -1.020145      2.143177
  H       1.117966     -2.587763      2.203179
  H       0.181117     -0.049472      3.377022
  H      -0.358616     -2.117105      4.740054
  H      -1.649605     -1.004823      4.237870
  H      -0.879631     -3.663727      2.896705
  H      -2.253734     -3.318634      3.982943
  H      -1.231278     -3.520308      0.491406
  H      -0.983269     -1.810555      0.856726
  H      -1.895006     -2.047750     -1.425514
  H      -3.308745     -2.928210     -0.826745
  H      -3.955435     -0.589020     -1.188226
  H      -2.612734     -0.017265     -0.175186
  H      -4.776934     -0.062043      1.131897
  H      -4.919399     -1.800942      0.800385
  H      -3.932966     -1.374265      3.073803
  H      -2.583278     -0.501664      2.295449
  H     -10.445104     -5.487577      7.272437
  H     -10.627596     -4.862650      5.613349
  H     -11.228132     -6.484932      6.002790
  H      -9.025728     -7.255114      6.235627
  H      -8.055631     -5.129248      7.160029
  H      -7.084466     -6.131227      6.068515
  H      -7.046541     -3.643883      5.717557
  H      -8.728425     -3.696490      5.163163
  H      -8.550688     -6.246075      3.391694
  H      -9.265519     -4.701242      3.050314
  H      -8.939475     -5.687890      0.921333
  H      -7.307296     -6.245987      1.276350
  H      -7.785957     -3.964356     -0.188988
  H      -6.336221     -4.156035      0.812720
  H      -8.915453     -2.868235      1.843477
  H      -7.497631     -1.973372      1.279774
  H      -6.056482     -2.900214      2.911769
  H      -7.473381     -2.300976      3.790957
  H      -4.339708     -1.328900      9.171526
  H      -4.185069      0.040676      8.050764
  H      -2.883531     -0.290975      9.236649
  H      -2.470053     -1.126217      6.905730
  H      -2.780329     -3.152820      8.985205
  H      -1.276768     -2.326972      8.559679
  H      -1.832821     -3.271496      6.116752
  H      -0.926492     -4.230446      7.278580
  H      -1.321446     -6.359562      7.405895
  H      -2.922640     -7.109859      7.321679
  H      -2.109798     -6.966634      9.637175
  H      -1.806142     -5.241673      9.491893
  H      -4.270550     -6.519040     10.357261
  H      -3.969603     -4.789369     10.182270
  H      -5.887595     -5.360716      8.778124
  H      -5.008139     -6.681143      8.006358
  H      -4.440906     -3.672685      7.800350
  H      -5.048691     -4.701848      6.525246
  N      -4.671252     -2.761237      4.975208
  H      -5.536666     -2.238095      4.863375
  H      -4.123397     -2.358965      5.743396
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.885891086226
  N      -3.561916     -3.775216      2.057926
  C      -3.452360     -4.868774      1.082861
  C      -2.862280     -6.122202      1.708066
  N      -3.633136     -6.431582      2.938320
  C      -4.926056     -7.102703      2.659807
  C      -5.924469     -6.666247      3.726215
  N      -5.959948     -5.203149      3.764605
  Mo     -4.124626     -4.396616      3.909248
  N      -3.031439     -5.302076      5.395036
  C      -2.066090     -6.230017      4.805163
  C      -2.816472     -7.207656      3.913169
  H      -1.508900     -6.807028      5.557095
  H      -1.292787     -5.708008      4.201172
  H      -3.503791     -7.796127      4.536172
  H      -2.145741     -7.902220      3.375358
  H      -6.907473     -7.097893      3.489689
  H      -5.626210     -7.094093      4.703851
  H      -5.284503     -6.763790      1.679148
  H      -4.787991     -8.199139      2.620519
  H      -2.858894     -4.601243      0.198724
  H      -4.462949     -5.104541      0.700337
  H      -1.825849     -5.916381      2.017444
  H      -2.854952     -6.991911      1.022571
  C       1.289775     -1.630836      2.737908
  N       0.021278     -0.948827      2.963499
  C      -0.875488     -1.683921      3.862828
  C      -1.585201     -2.874198      3.214187
  C      -2.561736     -2.649644      2.019504
  C      -1.761980     -2.555832      0.704229
  C      -2.588239     -2.142121     -0.521860
  C      -3.366941     -0.849532     -0.263545
  C      -4.214700     -0.996936      1.000450
  C      -3.332318     -1.322081      2.202744
  C     -10.389722     -5.777131      6.199852
  N      -9.121557     -6.356146      5.773840
  C      -7.963346     -5.511887      6.094291
  C      -7.780797     -4.288919      5.193797
  C      -7.283840     -4.506086      3.739833
  C      -8.353836     -5.260753      2.918551
  C      -8.049406     -5.394961      1.421422
  C      -7.465606     -4.095574      0.827875
  C      -7.815945     -2.912800      1.727958
  C      -7.118073     -3.089453      3.079921
  C      -3.604351     -0.751020      8.536298
  N      -3.042074     -1.648680      7.536717
  C      -2.225342     -2.725681      8.107114
  C      -1.931790     -3.801199      7.057261
  C      -2.944392     -4.993570      6.852439
  C      -2.391331     -6.200021      7.650292
  C      -2.486911     -6.013736      9.170330
  C      -3.930044     -5.714009      9.644550
  C      -4.886842     -5.662335      8.453928
  C      -4.387208     -4.694292      7.379984
  H       1.831699     -1.890316      3.672897
  H       1.945231     -1.002940      2.118193
  H       1.117088     -2.567395      2.186803
  H       0.197539     -0.026156      3.362979
  H      -0.329309     -2.076924      4.750097
  H      -1.629468     -0.980426      4.245210
  H      -0.860287     -3.656214      2.933326
  H      -2.210574     -3.303522      4.032820
  H      -1.217634     -3.497078      0.518899
  H      -0.990487     -1.788592      0.883868
  H      -1.919375     -2.027937     -1.390457
  H      -3.312160     -2.930468     -0.784497
  H      -3.995109     -0.601549     -1.134299
  H      -2.655661     -0.014097     -0.131343
  H      -4.803871     -0.085713      1.191842
  H      -4.935824     -1.820716      0.858593
  H      -3.925362     -1.401295      3.126976
  H      -2.602243     -0.506801      2.337728
  H     -10.410037     -5.486318      7.273328
  H     -10.610629     -4.872684      5.613696
  H     -11.205608     -6.491385      6.019057
  H      -9.002742     -7.260456      6.232222
  H      -8.016878     -5.141994      7.143792
  H      -7.062277     -6.139971      6.039353
  H      -7.027844     -3.650715      5.685953
  H      -8.714455     -3.699968      5.161485
  H      -8.591214     -6.231039      3.370821
  H      -9.280207     -4.675903      3.043218
  H      -8.989524     -5.653539      0.907238
  H      -7.365177     -6.237477      1.240114
  H      -7.820794     -3.940464     -0.202269
  H      -6.366928     -4.162046      0.781558
  H      -8.910805     -2.838191      1.844623
  H      -7.485031     -1.963355      1.278306
  H      -6.047778     -2.914119      2.897808
  H      -7.451566     -2.312761      3.786897
  H      -4.326669     -1.310754      9.151410
  H      -4.153556      0.061015      8.038609
  H      -2.856787     -0.296821      9.220460
  H      -2.462085     -1.119828      6.880756
  H      -2.783994     -3.144053      8.959125
  H      -1.274021     -2.336728      8.529232
  H      -1.839193     -3.286342      6.090423
  H      -0.939433     -4.236419      7.258836
  H      -1.331587     -6.360796      7.402608
  H      -2.930684     -7.112519      7.347558
  H      -2.103094     -6.924303      9.655558
  H      -1.804893     -5.204656      9.476124
  H      -4.260894     -6.467406     10.375765
  H      -3.964799     -4.742752     10.165495
  H      -5.889594     -5.345034      8.782533
  H      -5.010860     -6.673380      8.030629
  H      -4.447641     -3.668755      7.769914
  H      -5.064349     -4.711667      6.520242
  N      -4.664191     -2.754125      4.930473
  H      -5.511092     -2.207063      4.788117
  H      -4.134478     -2.362547      5.717204
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.892226023959
  N      -3.540868     -3.776758      2.109768
  C      -3.445554     -4.849641      1.113919
  C      -2.877951     -6.123836      1.718176
  N      -3.654647     -6.449891      2.934927
  C      -4.950446     -7.105049      2.646494
  C      -5.951676     -6.668546      3.710833
  N      -5.977418     -5.208964      3.759425
  Mo     -4.143466     -4.409521      3.931910
  N      -3.042561     -5.336317      5.392901
  C      -2.087129     -6.267408      4.803008
  C      -2.847062     -7.233926      3.906108
  H      -1.534885     -6.849873      5.554486
  H      -1.308800     -5.750962      4.200003
  H      -3.540659     -7.820928      4.523144
  H      -2.179475     -7.930610      3.366630
  H      -6.937837     -7.089917      3.468217
  H      -5.661056     -7.107363      4.686133
  H      -5.300679     -6.757015      1.665922
  H      -4.823705     -8.202667      2.600350
  H      -2.844873     -4.574073      0.237647
  H      -4.458687     -5.062865      0.722968
  H      -1.840151     -5.939800      2.035542
  H      -2.879504     -6.977818      1.013115
  C       1.300588     -1.618159      2.713409
  N       0.040816     -0.928916      2.961697
  C      -0.844708     -1.658614      3.874373
  C      -1.566166     -2.856375      3.249604
  C      -2.556502     -2.636657      2.066672
  C      -1.770643     -2.532441      0.742740
  C      -2.612596     -2.129988     -0.475133
  C      -3.406790     -0.849872     -0.211889
  C      -4.238785     -1.002959      1.060634
  C      -3.341160     -1.318599      2.252685
  C     -10.392502     -5.771853      6.178297
  N      -9.110768     -6.339527      5.780183
  C      -7.968861     -5.472008      6.092294
  C      -7.800084     -4.264065      5.170602
  C      -7.295893     -4.503599      3.721733
  C      -8.359558     -5.269099      2.904070
  C      -8.034306     -5.429342      1.414405
  C      -7.440193     -4.141529      0.806959
  C      -7.798363     -2.942757      1.680515
  C      -7.120122     -3.100706      3.043858
  C      -3.585619     -0.754681      8.506519
  N      -3.035292     -1.658572      7.506544
  C      -2.215903     -2.733046      8.074998
  C      -1.929490     -3.814761      7.030912
  C      -2.941494     -5.010521      6.842538
  C      -2.381999     -6.208354      7.652838
  C      -2.466618     -6.002501      9.170513
  C      -3.906492     -5.696356      9.649305
  C      -4.871840     -5.660054      8.465601
  C      -4.379284     -4.706896      7.376658
  H       1.853301     -1.888487      3.638581
  H       1.951623     -0.990336      2.089674
  H       1.113726     -2.548928      2.157983
  H       0.232106     -0.008257      3.358499
  H      -0.286601     -2.042793      4.758402
  H      -1.593383     -0.952329      4.261180
  H      -0.847033     -3.642586      2.965849
  H      -2.166084     -3.283007      4.087452
  H      -1.215563     -3.465954      0.552440
  H      -1.006004     -1.757565      0.914172
  H      -1.954630     -2.006618     -1.350422
  H      -3.326809     -2.928629     -0.732537
  H      -4.045351     -0.611510     -1.077431
  H      -2.706603     -0.004084     -0.089425
  H      -4.831693     -0.095191      1.255361
  H      -4.958632     -1.829520      0.928479
  H      -3.917172     -1.402228      3.185821
  H      -2.618687     -0.494945      2.377060
  H     -10.427576     -5.451678      7.242548
  H     -10.623493     -4.888747      5.564866
  H     -11.193170     -6.505456      6.010365
  H      -8.982676     -7.230000      6.262294
  H      -8.033577     -5.086382      7.135381
  H      -7.058333     -6.086630      6.053731
  H      -7.056349     -3.605485      5.649835
  H      -8.739294     -3.685542      5.128617
  H      -8.605647     -6.229772      3.371738
  H      -9.285842     -4.680420      3.006666
  H      -8.966277     -5.697257      0.890826
  H      -7.348416     -6.275098      1.256876
  H      -7.780387     -4.004418     -0.230480
  H      -6.340399     -4.210066      0.775495
  H      -8.894021     -2.861571      1.780468
  H      -7.458701     -2.002062      1.220269
  H      -6.047701     -2.925579      2.876918
  H      -7.463057     -2.313230      3.733846
  H      -4.306559     -1.306254      9.129887
  H      -4.132030      0.059644      8.010547
  H      -2.829366     -0.304593      9.183142
  H      -2.464206     -1.132815      6.840507
  H      -2.768091     -3.145544      8.933103
  H      -1.260637     -2.344927      8.488671
  H      -1.840570     -3.307787      6.060153
  H      -0.934893     -4.245063      7.229732
  H      -1.325800     -6.375258      7.395482
  H      -2.925458     -7.124212      7.369446
  H      -2.079615     -6.905404      9.666665
  H      -1.782928     -5.190244      9.462155
  H      -4.232673     -6.438896     10.393070
  H      -3.937717     -4.718673     10.157655
  H      -5.873085     -5.341848      8.796454
  H      -4.997721     -6.676100      8.055953
  H      -4.437193     -3.676230      7.752533
  H      -5.065787     -4.730953      6.523913
  N      -4.658822     -2.744175      4.939193
  H      -5.487777     -2.172960      4.781827
  H      -4.146942     -2.375038      5.749353
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.893584046301
  N      -3.526464     -3.779534      2.160290
  C      -3.447180     -4.830712      1.145239
  C      -2.898711     -6.123818      1.726612
  N      -3.676436     -6.466304      2.931829
  C      -4.974705     -7.106863      2.639075
  C      -5.975075     -6.669113      3.703836
  N      -5.991409     -5.214317      3.757934
  Mo     -4.159190     -4.425750      3.953641
  N      -3.051540     -5.371187      5.389216
  C      -2.104238     -6.299299      4.795525
  C      -2.873606     -7.256513      3.896186
  H      -1.551779     -6.885796      5.543741
  H      -1.325572     -5.784349      4.191024
  H      -3.569911     -7.843557      4.509703
  H      -2.209142     -7.953592      3.352903
  H      -6.964539     -7.081574      3.458956
  H      -5.688684     -7.115829      4.677042
  H      -5.320462     -6.751488      1.659462
  H      -4.858750     -8.205470      2.587346
  H      -2.842378     -4.547135      0.274764
  H      -4.463681     -5.022476      0.750043
  H      -1.859011     -5.960157      2.047735
  H      -2.910181     -6.961780      1.002650
  C       1.304122     -1.617672      2.688347
  N       0.055179     -0.920470      2.964732
  C      -0.818330     -1.647330      3.889076
  C      -1.553574     -2.848553      3.283940
  C      -2.559170     -2.627024      2.115731
  C      -1.789738     -2.505963      0.782691
  C      -2.650411     -2.110663     -0.423060
  C      -3.460844     -0.845427     -0.147587
  C      -4.274005     -1.010331      1.134543
  C      -3.358325     -1.320365      2.312970
  C     -10.396660     -5.740643      6.156573
  N      -9.101781     -6.300392      5.793168
  C      -7.975997     -5.409246      6.091102
  C      -7.816261     -4.224465      5.139476
  C      -7.300739     -4.497816      3.699469
  C      -8.357709     -5.274595      2.885647
  C      -8.004627     -5.471388      1.407064
  C      -7.391156     -4.201733      0.781162
  C      -7.755558     -2.980504      1.618096
  C      -7.104908     -3.114406      2.996279
  C      -3.586747     -0.764673      8.482611
  N      -3.048316     -1.670941      7.478838
  C      -2.215329     -2.737256      8.040119
  C      -1.932645     -3.822004      6.999377
  C      -2.936048     -5.028060      6.829607
  C      -2.360476     -6.213210      7.651163
  C      -2.433574     -5.988304      9.166229
  C      -3.871803     -5.686011      9.651431
  C      -4.847494     -5.672105      8.476171
  C      -4.370166     -4.730458      7.371944
  H       1.868785     -1.903422      3.601160
  H       1.950274     -0.988273      2.061893
  H       1.100185     -2.539827      2.125535
  H       0.263696     -0.003924      3.361899
  H      -0.247178     -2.027355      4.766817
  H      -1.559943     -0.938923      4.284605
  H      -0.841487     -3.638173      2.992528
  H      -2.127423     -3.275840      4.138223
  H      -1.223982     -3.430308      0.581662
  H      -1.032553     -1.723638      0.948138
  H      -2.005630     -1.973789     -1.305741
  H      -3.354437     -2.919177     -0.676934
  H      -4.111888     -0.614203     -1.005372
  H      -2.772939      0.010926     -0.032744
  H      -4.870915     -0.107425      1.337764
  H      -4.991966     -1.840268      1.010510
  H      -3.915472     -1.413351      3.255224
  H      -2.644536     -0.488137      2.429261
  H     -10.448501     -5.383236      7.207720
  H     -10.634641     -4.884728      5.509005
  H     -11.182330     -6.493323      6.006629
  H      -8.966627     -7.172322      6.306048
  H      -8.053772     -4.999679      7.123993
  H      -7.057265     -6.011532      6.075395
  H      -7.082205     -3.543909      5.602468
  H      -8.759722     -3.655416      5.080814
  H      -8.619025     -6.221225      3.372936
  H      -9.281464     -4.678194      2.957570
  H      -8.926621     -5.748141      0.871198
  H      -7.320313     -6.323691      1.282558
  H      -7.710625     -4.087926     -0.265328
  H      -6.290465     -4.276530      0.770650
  H      -8.851670     -2.887089      1.694953
  H      -7.399934     -2.053549      1.143447
  H      -6.028650     -2.946588      2.849070
  H      -7.456392     -2.310497      3.662158
  H      -4.297926     -1.313237      9.118964
  H      -4.139377      0.047853      7.991730
  H      -2.820684     -0.313250      9.146438
  H      -2.493926     -1.144221      6.799830
  H      -2.753506     -3.148854      8.906469
  H      -1.257181     -2.343039      8.440869
  H      -1.854863     -3.321344      6.024986
  H      -0.932150     -4.240623      7.191076
  H      -1.307171     -6.379202      7.382831
  H      -2.902032     -7.135744      7.388009
  H      -2.036264     -6.880612      9.672496
  H      -1.753813     -5.168122      9.442592
  H      -4.186992     -6.419813     10.407932
  H      -3.905951     -4.702254     10.146964
  H      -5.848954     -5.360046      8.810671
  H      -4.968412     -6.693829      8.080309
  H      -4.432690     -3.695522      7.734053
  H      -5.066285     -4.766453      6.526658
  N      -4.651332     -2.741807      4.954176
  H      -5.458196     -2.143593      4.779228
  H      -4.164917     -2.401233      5.792947
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.894466152556
  N      -3.517288     -3.781602      2.155446
  C      -3.436153     -4.832607      1.141755
  C      -2.892835     -6.125647      1.727504
  N      -3.675896     -6.465973      2.929216
  C      -4.973118     -7.105675      2.632221
  C      -5.976910     -6.665661      3.692534
  N      -5.993822     -5.211631      3.741754
  Mo     -4.162668     -4.424700      3.944157
  N      -3.059228     -5.365081      5.385787
  C      -2.110495     -6.294186      4.798012
  C      -2.878056     -7.253091      3.898893
  H      -1.561837     -6.880073      5.549537
  H      -1.328676     -5.781774      4.195292
  H      -3.577044     -7.837052      4.512376
  H      -2.212033     -7.953097      3.361118
  H      -6.965518     -7.080187      3.447266
  H      -5.691653     -7.109229      4.667666
  H      -5.315079     -6.751984      1.650571
  H      -4.858409     -8.204590      2.583447
  H      -2.826016     -4.551854      0.274136
  H      -4.451017     -5.023424      0.741776
  H      -1.853905     -5.963609      2.051901
  H      -2.902989     -6.963527      1.003281
  C       1.308014     -1.621314      2.687449
  N       0.061028     -0.919321      2.961509
  C      -0.817062     -1.642390      3.883994
  C      -1.553163     -2.844355      3.280839
  C      -2.556281     -2.624915      2.110995
  C      -1.783206     -2.501258      0.779963
  C      -2.640597     -2.108136     -0.428933
  C      -3.456745     -0.845927     -0.156045
  C      -4.273056     -1.013418      1.123818
  C      -3.359964     -1.320511      2.305071
  C     -10.355579     -5.769129      6.176619
  N      -9.053533     -6.311449      5.811856
  C      -7.940613     -5.399528      6.095593
  C      -7.807831     -4.219199      5.134359
  C      -7.303140     -4.495772      3.690745
  C      -8.366732     -5.275711      2.888544
  C      -8.026256     -5.477537      1.407538
  C      -7.417326     -4.210531      0.771998
  C      -7.773305     -2.985491      1.607406
  C      -7.113340     -3.114416      2.981913
  C      -3.556151     -0.767346      8.530450
  N      -3.037365     -1.671380      7.514157
  C      -2.207188     -2.748765      8.058106
  C      -1.936880     -3.822439      7.002668
  C      -2.947901     -5.020815      6.826556
  C      -2.384387     -6.210768      7.650233
  C      -2.463467     -5.988334      9.165360
  C      -3.901910     -5.677761      9.644244
  C      -4.871531     -5.654829      8.464178
  C      -4.382494     -4.714395      7.363851
  H       1.868207     -1.911557      3.601679
  H       1.958855     -0.992759      2.064934
  H       1.102123     -2.541286      2.121660
  H       0.272646     -0.003695      3.359180
  H      -0.249379     -2.020537      4.764936
  H      -1.558955     -0.931482      4.274762
  H      -0.840888     -3.634759      2.991446
  H      -2.126109     -3.270736      4.135080
  H      -1.214092     -3.423991      0.580328
  H      -1.028778     -1.716899      0.948119
  H      -1.992718     -1.968106     -1.308937
  H      -3.340636     -2.918962     -0.686654
  H      -4.106103     -0.617444     -1.015935
  H      -2.772678      0.013305     -0.039222
  H      -4.872108     -0.111452      1.325355
  H      -4.989211     -1.844504      0.997955
  H      -3.919758     -1.414316      3.245644
  H      -2.648948     -0.485978      2.422731
  H     -10.407198     -5.400753      7.224037
  H     -10.611331     -4.924755      5.520619
  H     -11.129166     -6.536744      6.039808
  H      -8.901729     -7.175990      6.332434
  H      -8.017627     -4.984224      7.126299
  H      -7.011922     -5.986445      6.076766
  H      -7.078395     -3.525415      5.585040
  H      -8.759785     -3.663758      5.081952
  H      -8.623031     -6.220919      3.381518
  H      -9.290050     -4.679295      2.966008
  H      -8.952769     -5.755878      0.880270
  H      -7.343136     -6.330420      1.280168
  H      -7.745762     -4.100352     -0.272171
  H      -6.316882     -4.286493      0.752067
  H      -8.868736     -2.889898      1.691860
  H      -7.419662     -2.060986      1.126392
  H      -6.037915     -2.946335      2.828535
  H      -7.462084     -2.308431      3.646777
  H      -4.265166     -1.314027      9.170911
  H      -4.106143      0.054024      8.051410
  H      -2.778062     -0.328248      9.188644
  H      -2.486386     -1.144252      6.832550
  H      -2.742006     -3.167506      8.923183
  H      -1.244165     -2.364871      8.457356
  H      -1.860920     -3.311576      6.033680
  H      -0.937634     -4.248842      7.184125
  H      -1.331041     -6.384015      7.386420
  H      -2.931531     -7.129017      7.383320
  H      -2.074637     -6.884346      9.671767
  H      -1.779721     -5.173127      9.446818
  H      -4.225965     -6.411188     10.397480
  H      -3.931991     -4.694909     10.142011
  H      -5.872490     -5.336757      8.794599
  H      -4.997328     -6.675021      8.065662
  H      -4.439794     -3.679827      7.728065
  H      -5.075190     -4.744407      6.515694
  N      -4.657804     -2.734753      4.938171
  H      -5.449766     -2.124039      4.741302
  H      -4.213929     -2.423901      5.811311
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.895221936211
  N      -3.505512     -3.785037      2.152802
  C      -3.429637     -4.835259      1.139420
  C      -2.892469     -6.129632      1.727416
  N      -3.677158     -6.466563      2.928350
  C      -4.974755     -7.103951      2.630617
  C      -5.979344     -6.659533      3.687844
  N      -5.993836     -5.206023      3.732120
  Mo     -4.162248     -4.424077      3.937697
  N      -3.061506     -5.359844      5.382571
  C      -2.112659     -6.290218      4.798616
  C      -2.881687     -7.250601      3.901451
  H      -1.566646     -6.876116      5.551877
  H      -1.328839     -5.780808      4.195951
  H      -3.581919     -7.830649      4.517243
  H      -2.216137     -7.954366      3.367837
  H      -6.967963     -7.074805      3.444394
  H      -5.694161     -7.100299      4.664379
  H      -5.314380     -6.752144      1.647447
  H      -4.863160     -8.203365      2.585281
  H      -2.816048     -4.558860      0.272903
  H      -4.444702     -5.022349      0.737976
  H      -1.852750     -5.971613      2.051067
  H      -2.905877     -6.966964      1.002510
  C       1.319605     -1.636557      2.670922
  N       0.077529     -0.925757      2.945311
  C      -0.804732     -1.641063      3.869199
  C      -1.545768     -2.843339      3.272512
  C      -2.549080     -2.625879      2.103707
  C      -1.775630     -2.504081      0.772384
  C      -2.631705     -2.113347     -0.438282
  C      -3.449653     -0.851531     -0.168500
  C      -4.265788     -1.016470      1.111846
  C      -3.352784     -1.320943      2.293923
  C     -10.307354     -5.805025      6.194768
  N      -8.996680     -6.325837      5.829022
  C      -7.899202     -5.392860      6.105008
  C      -7.793893     -4.212461      5.140745
  C      -7.300983     -4.486979      3.692669
  C      -8.375243     -5.261197      2.898940
  C      -8.047309     -5.465121      1.415304
  C      -7.434017     -4.202568      0.775486
  C      -7.775812     -2.974116      1.612452
  C      -7.110805     -3.105618      2.984633
  C      -3.582880     -0.782830      8.574409
  N      -3.079451     -1.682957      7.546665
  C      -2.226110     -2.751231      8.072143
  C      -1.953324     -3.811601      7.004106
  C      -2.957253     -5.013707      6.823141
  C      -2.396289     -6.202522      7.651161
  C      -2.487913     -5.983613      9.165978
  C      -3.930754     -5.677407      9.634240
  C      -4.891468     -5.653174      8.446858
  C      -4.395482     -4.709799      7.352171
  H       1.876124     -1.933034      3.585434
  H       1.975805     -1.010884      2.051159
  H       1.107674     -2.553589      2.102599
  H       0.296154     -0.011337      3.341892
  H      -0.239597     -2.016634      4.753019
  H      -1.544512     -0.925110      4.254985
  H      -0.835546     -3.636094      2.983861
  H      -2.115689     -3.266778      4.128964
  H      -1.206113     -3.427028      0.574458
  H      -1.021526     -1.719338      0.939805
  H      -1.982482     -1.973386     -1.317336
  H      -3.330301     -2.925167     -0.696729
  H      -4.099227     -0.626219     -1.029085
  H      -2.767050      0.009120     -0.053648
  H      -4.863238     -0.113000      1.311638
  H      -4.983233     -1.846308      0.987974
  H      -3.912450     -1.411331      3.234637
  H      -2.641560     -0.486123      2.408785
  H     -10.361616     -5.429565      7.239512
  H     -10.581172     -4.970887      5.532996
  H     -11.066544     -6.588405      6.067041
  H      -8.827898     -7.184677      6.353790
  H      -7.977399     -4.977449      7.135581
  H      -6.959922     -5.962486      6.080518
  H      -7.068994     -3.507924      5.581773
  H      -8.754013     -3.670504      5.097675
  H      -8.632152     -6.205114      3.394327
  H      -9.294522     -4.659489      2.982996
  H      -8.979339     -5.737240      0.894592
  H      -7.370661     -6.322344      1.282904
  H      -7.768870     -4.090646     -0.266475
  H      -6.334514     -4.286793      0.747850
  H      -8.870045     -2.870236      1.702305
  H      -7.417747     -2.052767      1.128611
  H      -6.034940     -2.940813      2.829208
  H      -7.455923     -2.298978      3.650597
  H      -4.271394     -1.335465      9.231855
  H      -4.150800      0.033313      8.107591
  H      -2.793152     -0.336576      9.213712
  H      -2.550183     -1.150681      6.851834
  H      -2.743985     -3.184547      8.940341
  H      -1.263744     -2.356702      8.462698
  H      -1.887160     -3.290409      6.040074
  H      -0.949779     -4.232469      7.174904
  H      -1.340714     -6.373095      7.394864
  H      -2.939509     -7.121666      7.379210
  H      -2.101390     -6.880096      9.673337
  H      -1.808191     -5.167711      9.454937
  H      -4.259547     -6.413463     10.382870
  H      -3.966690     -4.696009     10.134559
  H      -5.895218     -5.337237      8.770709
  H      -5.012942     -6.672615      8.045028
  H      -4.456091     -3.676175      7.719021
  H      -5.082437     -4.738815      6.499134
  N      -4.654676     -2.726297      4.926812
  H      -5.426052     -2.097410      4.707039
  H      -4.235670     -2.430899      5.817163
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.895978423400
  N      -3.503386     -3.786843      2.156765
  C      -3.432287     -4.835366      1.142286
  C      -2.899384     -6.130983      1.731311
  N      -3.685896     -6.466324      2.931643
  C      -4.982877     -7.102880      2.630783
  C      -5.989727     -6.656988      3.684188
  N      -6.002457     -5.203519      3.725714
  Mo     -4.171161     -4.425433      3.937344
  N      -3.071565     -5.355018      5.386100
  C      -2.123224     -6.287076      4.803509
  C      -2.893250     -7.248473      3.907967
  H      -1.578893     -6.873631      5.557571
  H      -1.338095     -5.780172      4.200552
  H      -3.594673     -7.824792      4.526070
  H      -2.228295     -7.955834      3.378112
  H      -6.977615     -7.073288      3.439687
  H      -5.706438     -7.096734      4.661890
  H      -5.319564     -6.751633      1.646271
  H      -4.873008     -8.202612      2.587164
  H      -2.815136     -4.562059      0.277213
  H      -4.447338     -5.019457      0.738937
  H      -1.858935     -5.976002      2.054108
  H      -2.915249     -6.967199      1.004960
  C       1.321125     -1.648354      2.671543
  N       0.083149     -0.929471      2.944994
  C      -0.805219     -1.639110      3.866990
  C      -1.549172     -2.840761      3.272686
  C      -2.551679     -2.625311      2.103984
  C      -1.777061     -2.505670      0.772885
  C      -2.631344     -2.117783     -0.440183
  C      -3.451620     -0.856265     -0.174264
  C      -4.267847     -1.018362      1.106661
  C      -3.354983     -1.319595      2.290065
  C     -10.291796     -5.862573      6.170398
  N      -8.967420     -6.357506      5.816999
  C      -7.891144     -5.401937      6.099870
  C      -7.803846     -4.217553      5.138699
  C      -7.308629     -4.483997      3.689835
  C      -8.383755     -5.253212      2.892084
  C      -8.051654     -5.456595      1.409004
  C      -7.429889     -4.195963      0.773418
  C      -7.770523     -2.966232      1.609924
  C      -7.115804     -3.099968      2.987258
  C      -3.534133     -0.769823      8.606736
  N      -3.072902     -1.682318      7.569515
  C      -2.206689     -2.749861      8.074660
  C      -1.953272     -3.805882      6.997264
  C      -2.962017     -5.003837      6.825576
  C      -2.405872     -6.194921      7.654322
  C      -2.496885     -5.979821      9.169669
  C      -3.938188     -5.666504      9.638626
  C      -4.899281     -5.632264      8.451464
  C      -4.396972     -4.689557      7.358896
  H       1.871358     -1.953733      3.587127
  H       1.984518     -1.023695      2.058253
  H       1.104920     -2.560867      2.097323
  H       0.307599     -0.017153      3.343268
  H      -0.244804     -2.013618      4.754453
  H      -1.544187     -0.919068      4.247230
  H      -0.839682     -3.634596      2.984024
  H      -2.117966     -3.262975      4.129163
  H      -1.207116     -3.429057      0.577124
  H      -1.023378     -1.720337      0.940041
  H      -1.980070     -1.977954     -1.317902
  H      -3.328289     -2.930877     -0.699575
  H      -4.101526     -0.634931     -1.035788
  H      -2.770762      0.006210     -0.061649
  H      -4.863760     -0.113254      1.304528
  H      -4.986557     -1.847384      0.984874
  H      -3.914979     -1.405708      3.230833
  H      -2.643239     -0.484602      2.401949
  H     -10.361385     -5.482216      7.212560
  H     -10.578556     -5.038485      5.501351
  H     -11.032814     -6.663266      6.042187
  H      -8.785145     -7.211278      6.345858
  H      -7.982565     -4.990394      7.130924
  H      -6.940369     -5.952185      6.077484
  H      -7.088095     -3.504536      5.580653
  H      -8.771817     -3.689406      5.097255
  H      -8.643803     -6.197317      3.385939
  H      -9.301138     -4.648096      2.973630
  H      -8.982809     -5.723857      0.884055
  H      -7.377823     -6.316463      1.278170
  H      -7.759923     -4.081584     -0.269938
  H      -6.330706     -4.285557      0.750214
  H      -8.864932     -2.857405      1.693009
  H      -7.405195     -2.046361      1.128358
  H      -6.038490     -2.933926      2.842148
  H      -7.468343     -2.295423      3.651997
  H      -4.201675     -1.312183      9.293812
  H      -4.112947      0.046037      8.152764
  H      -2.718740     -0.323328      9.213116
  H      -2.566100     -1.158892      6.851288
  H      -2.705694     -3.186288      8.952489
  H      -1.236918     -2.354426      8.446019
  H      -1.901181     -3.279226      6.035180
  H      -0.948004     -4.230310      7.149628
  H      -1.351153     -6.370564      7.397431
  H      -2.954028     -7.110965      7.381155
  H      -2.116244     -6.880565      9.674184
  H      -1.812159     -5.169129      9.461617
  H      -4.271991     -6.403042     10.384775
  H      -3.968051     -4.686492     10.142418
  H      -5.900422     -5.309658      8.777046
  H      -5.028848     -6.649854      8.046622
  H      -4.448251     -3.656652      7.729722
  H      -5.085331     -4.711318      6.506988
  N      -4.663492     -2.722932      4.925138
  H      -5.414694     -2.078060      4.683707
  H      -4.284465     -2.453723      5.840646
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.896626871658
  N      -3.495046     -3.787807      2.158655
  C      -3.429454     -4.834411      1.142929
  C      -2.902231     -6.131945      1.732544
  N      -3.690545     -6.464811      2.932259
  C      -4.987182     -7.100397      2.629090
  C      -5.995993     -6.651605      3.678548
  N      -6.005759     -5.198114      3.716199
  Mo     -4.174308     -4.425905      3.934511
  N      -3.077320     -5.349583      5.387026
  C      -2.128869     -6.282456      4.805786
  C      -2.900131     -7.244769      3.911552
  H      -1.586428     -6.869990      5.560473
  H      -1.342526     -5.777379      4.203116
  H      -3.602661     -7.817323      4.531968
  H      -2.235964     -7.955646      3.385316
  H      -6.983563     -7.068246      3.433594
  H      -5.714931     -7.089749      4.657661
  H      -5.320792     -6.750375      1.643058
  H      -4.879410     -8.200451      2.587975
  H      -2.808385     -4.564580      0.279589
  H      -4.444344     -5.014510      0.737375
  H      -1.860939     -5.981188      2.054420
  H      -2.921601     -6.967048      1.004915
  C       1.328142     -1.661460      2.662692
  N       0.095138     -0.933993      2.936874
  C      -0.797648     -1.636949      3.859449
  C      -1.545282     -2.838076      3.269145
  C      -2.548323     -2.624215      2.101813
  C      -1.774150     -2.505265      0.770136
  C      -2.628254     -2.119353     -0.443818
  C      -3.451335     -0.859084     -0.179579
  C      -4.265898     -1.019871      1.102739
  C      -3.351256     -1.318238      2.285755
  C     -10.254734     -5.897295      6.166642
  N      -8.918116     -6.368600      5.826516
  C      -7.863161     -5.388156      6.104908
  C      -7.798859     -4.207539      5.137297
  C      -7.310427     -4.476850      3.686507
  C      -8.392356     -5.245606      2.897051
  C      -8.066942     -5.458020      1.413577
  C      -7.441616     -4.203396      0.769710
  C      -7.774348     -2.967573      1.600718
  C      -7.119300     -3.095135      2.978840
  C      -3.517948     -0.765830      8.647886
  N      -3.093291     -1.686704      7.602111
  C      -2.210963     -2.750341      8.086360
  C      -1.965314     -3.796243      6.997053
  C      -2.969770     -4.996328      6.826313
  C      -2.414548     -6.188010      7.655135
  C      -2.514739     -5.981955      9.171004
  C      -3.959286     -5.673231      9.633253
  C      -4.914119     -5.632234      8.440984
  C      -4.405849     -4.682627      7.357176
  H       1.873373     -1.975347      3.578476
  H       1.997830     -1.038487      2.054554
  H       1.106505     -2.569527      2.083479
  H       0.326547     -0.023561      3.335445
  H      -0.240618     -2.009801      4.749828
  H      -1.535075     -0.912551      4.234780
  H      -0.837167     -3.633120      2.979640
  H      -2.112730     -3.258969      4.126111
  H      -1.203707     -3.428556      0.575011
  H      -1.020995     -1.719269      0.936842
  H      -1.976085     -1.978301     -1.320725
  H      -3.323270     -2.933762     -0.704204
  H      -4.102799     -0.641510     -1.040898
  H      -2.772744      0.005485     -0.069414
  H      -4.860488     -0.113703      1.300143
  H      -4.985471     -1.848435      0.983428
  H      -3.909709     -1.400553      3.227495
  H      -2.639077     -0.483075      2.393925
  H     -10.337377     -5.503049      7.202655
  H     -10.555943     -5.089970      5.483647
  H     -10.977157     -6.716180      6.047358
  H      -8.721016     -7.212265      6.366255
  H      -7.964274     -4.972777      7.133462
  H      -6.901008     -5.918070      6.085332
  H      -7.089415     -3.483121      5.570596
  H      -8.774308     -3.693058      5.099441
  H      -8.652250     -6.186532      3.397225
  H      -9.306867     -4.636112      2.978691
  H      -9.001022     -5.723718      0.893046
  H      -7.397031     -6.321301      1.284869
  H      -7.774915     -4.092812     -0.273053
  H      -6.343126     -4.298459      0.743032
  H      -8.868132     -2.853135      1.684811
  H      -7.405467     -2.052352      1.112968
  H      -6.041855     -2.929194      2.834873
  H      -7.474096     -2.288456      3.639748
  H      -4.162451     -1.301737      9.361435
  H      -4.109748      0.048123      8.207459
  H      -2.681171     -0.317130      9.222843
  H      -2.610633     -1.168831      6.863425
  H      -2.692300     -3.196349      8.969403
  H      -1.238294     -2.349389      8.444432
  H      -1.926569     -3.260199      6.039480
  H      -0.956547     -4.217978      7.133806
  H      -1.358145     -6.360485      7.402878
  H      -2.959649     -7.103857      7.375016
  H      -2.136519     -6.885775      9.671912
  H      -1.832468     -5.172699      9.472308
  H      -4.296998     -6.414779     10.372711
  H      -3.992996     -4.696385     10.143047
  H      -5.916731     -5.311247      8.763601
  H      -5.042049     -6.647334      8.029038
  H      -4.455699     -3.652612      7.736252
  H      -5.090961     -4.697512      6.502279
  N      -4.665146     -2.718921      4.922526
  H      -5.402936     -2.063771      4.667750
  H      -4.314100     -2.467313      5.853323
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.897271484380
  N      -3.487651     -3.792769      2.165090
  C      -3.428263     -4.837192      1.147797
  C      -2.907791     -6.137118      1.738055
  N      -3.698411     -6.466845      2.937231
  C      -4.994717     -7.101036      2.630917
  C      -6.006083     -6.648700      3.675301
  N      -6.011320     -5.195115      3.709617
  Mo     -4.179167     -4.430541      3.935716
  N      -3.084073     -5.346432      5.392102
  C      -2.136810     -6.281288      4.811202
  C      -2.910788     -7.244662      3.919933
  H      -1.595490     -6.869704      5.565963
  H      -1.349938     -5.778763      4.207393
  H      -3.614714     -7.811943      4.543726
  H      -2.248506     -7.960329      3.397710
  H      -6.993503     -7.064565      3.428788
  H      -5.729131     -7.085813      4.656106
  H      -5.324178     -6.752233      1.642960
  H      -4.889469     -8.201437      2.592557
  H      -2.802601     -4.571289      0.286545
  H      -4.442904     -5.012563      0.739458
  H      -1.865518     -5.991484      2.058914
  H      -2.931508     -6.971145      1.009242
  C       1.334012     -1.679557      2.651881
  N       0.107133     -0.942448      2.929043
  C      -0.789427     -1.638310      3.853087
  C      -1.541979     -2.838393      3.267442
  C      -2.547712     -2.625985      2.103280
  C      -1.776283     -2.505296      0.769839
  C      -2.632533     -2.120941     -0.443263
  C      -3.459919     -0.863445     -0.177916
  C      -4.270560     -1.025465      1.106922
  C      -3.351750     -1.320967      2.287707
  C     -10.240697     -5.942540      6.126081
  N      -8.890514     -6.392736      5.811119
  C      -7.856852     -5.393316      6.101218
  C      -7.803167     -4.208988      5.137358
  C      -7.314092     -4.471674      3.685439
  C      -8.399729     -5.234230      2.894364
  C      -8.075139     -5.446051      1.410389
  C      -7.441450     -4.194250      0.769215
  C      -7.768136     -2.957036      1.600946
  C      -7.120442     -3.087697      2.982672
  C      -3.486081     -0.747122      8.677024
  N      -3.110137     -1.684533      7.626839
  C      -2.209438     -2.742025      8.089297
  C      -1.975371     -3.781321      6.990750
  C      -2.972639     -4.986845      6.830007
  C      -2.411331     -6.175059      7.659980
  C      -2.514997     -5.974726      9.176209
  C      -3.961806     -5.673439      9.636675
  C      -4.915293     -5.631043      8.443005
  C      -4.407622     -4.674943      7.364774
  H       1.874477     -2.004088      3.566897
  H       2.010299     -1.058072      2.049511
  H       1.105579     -2.581885      2.066283
  H       0.347053     -0.034523      3.328310
  H      -0.235061     -2.009876      4.745753
  H      -1.524473     -0.909161      4.224271
  H      -0.835883     -3.634641      2.975452
  H      -2.107222     -3.258402      4.124953
  H      -1.204507     -3.427571      0.573352
  H      -1.024347     -1.717916      0.935889
  H      -1.980836     -1.976458     -1.320041
  H      -3.324770     -2.937352     -0.704877
  H      -4.114716     -0.649772     -1.037728
  H      -2.784783      0.004170     -0.070345
  H      -4.864706     -0.119222      1.305838
  H      -4.990037     -1.854375      0.990354
  H      -3.907062     -1.400834      3.231367
  H      -2.640001     -0.484817      2.391662
  H     -10.346288     -5.539004      7.156429
  H     -10.545848     -5.148447      5.429402
  H     -10.945686     -6.776270      6.004951
  H      -8.687329     -7.229706      6.359195
  H      -7.975292     -4.981944      7.129493
  H      -6.885303     -5.905838      6.088345
  H      -7.099639     -3.480503      5.572792
  H      -8.783312     -3.703304      5.100854
  H      -8.661600     -6.175295      3.393618
  H      -9.311303     -4.620310      2.976305
  H      -9.010332     -5.705196      0.888521
  H      -7.409982     -6.312905      1.280787
  H      -7.773214     -4.080150     -0.273714
  H      -6.343731     -4.296667      0.743202
  H      -8.861515     -2.835625      1.681082
  H      -7.391685     -2.044096      1.114551
  H      -6.041921     -2.920993      2.847493
  H      -7.481461     -2.283258      3.642949
  H      -4.100717     -1.269576      9.425990
  H      -4.092544      0.063494      8.250603
  H      -2.622758     -0.294800      9.208540
  H      -2.658404     -1.178504      6.860743
  H      -2.668575     -3.194777      8.981004
  H      -1.232775     -2.333331      8.427984
  H      -1.956872     -3.238909      6.036024
  H      -0.961592     -4.197263      7.107778
  H      -1.353811     -6.341910      7.408379
  H      -2.951920     -7.092976      7.377568
  H      -2.134774     -6.879518      9.673985
  H      -1.836175     -5.164426      9.482309
  H      -4.298440     -6.419069     10.372613
  H      -3.999910     -4.698499     10.149951
  H      -5.918969     -5.313741      8.766006
  H      -5.040485     -6.644699      8.026136
  H      -4.454821     -3.647718      7.752075
  H      -5.093478     -4.684065      6.510244
  N      -4.666771     -2.718466      4.924449
  H      -5.389119     -2.052019      4.655317
  H      -4.350155     -2.487826      5.872040
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.897798946267
  N      -3.481493     -3.794547      2.172099
  C      -3.428424     -4.836088      1.152530
  C      -2.913165     -6.138373      1.742149
  N      -3.704872     -6.465871      2.941359
  C      -5.000398     -7.100167      2.632617
  C      -6.014295     -6.645028      3.672350
  N      -6.015868     -5.191200      3.702968
  Mo     -4.183401     -4.433661      3.937707
  N      -3.089502     -5.342190      5.397001
  C      -2.142661     -6.277678      4.815394
  C      -2.918709     -7.241774      3.926362
  H      -1.601839     -6.867255      5.569660
  H      -1.355830     -5.776213      4.210998
  H      -3.623412     -7.804945      4.553100
  H      -2.258017     -7.961105      3.407103
  H      -7.001342     -7.060466      3.424244
  H      -5.741387     -7.080814      4.654893
  H      -5.326448     -6.753018      1.642889
  H      -4.896319     -8.200750      2.596963
  H      -2.799042     -4.572891      0.293041
  H      -4.443006     -5.006909      0.742000
  H      -1.869861     -5.997242      2.061399
  H      -2.941217     -6.971207      1.012115
  C       1.339101     -1.694598      2.640279
  N       0.118200     -0.948135      2.919810
  C      -0.781571     -1.636450      3.846374
  C      -1.538552     -2.835974      3.265838
  C      -2.547259     -2.625673      2.104700
  C      -1.779296     -2.505676      0.769005
  C      -2.638743     -2.125538     -0.443200
  C      -3.469868     -0.870123     -0.178642
  C      -4.275351     -1.030408      1.109814
  C      -3.351424     -1.320872      2.288120
  C     -10.223113     -5.971164      6.090508
  N      -8.860054     -6.402863      5.806047
  C      -7.848053     -5.383157      6.101419
  C      -7.805269     -4.201502      5.133565
  C      -7.316899     -4.465801      3.681574
  C      -8.406499     -5.226142      2.892983
  C      -8.083164     -5.444227      1.409467
  C      -7.442727     -4.197704      0.764724
  C      -7.763766     -2.955919      1.591900
  C      -7.121472     -3.083097      2.976775
  C      -3.455102     -0.730837      8.713685
  N      -3.126935     -1.682288      7.659850
  C      -2.212794     -2.737536      8.099554
  C      -1.988481     -3.766495      6.988849
  C      -2.976034     -4.979059      6.834290
  C      -2.405950     -6.164139      7.662629
  C      -2.515243     -5.973560      9.179561
  C      -3.965742     -5.685586      9.637331
  C      -4.916578     -5.641751      8.441244
  C      -4.411233     -4.674129      7.372407
  H       1.875078     -2.028421      3.554677
  H       2.021585     -1.075166      2.042803
  H       1.104239     -2.591851      2.049408
  H       0.366351     -0.042221      3.318629
  H      -0.229424     -2.006067      4.741259
  H      -1.514136     -0.902535      4.213316
  H      -0.834271     -3.633318      2.971808
  H      -2.102360     -3.255288      4.123684
  H      -1.206350     -3.427285      0.572560
  H      -1.028520     -1.716591      0.932384
  H      -1.988396     -1.979676     -1.320799
  H      -3.328531     -2.944530     -0.703408
  H      -4.128750     -0.662052     -1.036730
  H      -2.797881      0.000535     -0.076207
  H      -4.868996     -0.123781      1.308831
  H      -4.994675     -1.860076      0.998442
  H      -3.902707     -1.396190      3.234304
  H      -2.639632     -0.483907      2.385635
  H     -10.353231     -5.551222      7.111450
  H     -10.529970     -5.195586      5.373953
  H     -10.910827     -6.819740      5.973084
  H      -8.652477     -7.229051      6.368729
  H      -7.984164     -4.969249      7.126492
  H      -6.867374     -5.878170      6.099140
  H      -7.107032     -3.466602      5.566325
  H      -8.789707     -3.704250      5.096170
  H      -8.669834     -6.165033      3.395662
  H      -9.315280     -4.607758      2.972852
  H      -9.019496     -5.700106      0.888032
  H      -7.422120     -6.314703      1.282859
  H      -7.773936     -4.085009     -0.278569
  H      -6.345706     -4.306428      0.738968
  H      -8.856698     -2.828253      1.668869
  H      -7.381260     -2.047121      1.102423
  H      -6.042245     -2.916328      2.847939
  H      -7.487684     -2.277842      3.633159
  H      -4.043047     -1.240031      9.492571
  H      -4.071533      0.079895      8.302080
  H      -2.567713     -0.279957      9.205566
  H      -2.702801     -1.187194      6.871103
  H      -2.653821     -3.199394      8.995987
  H      -1.232967     -2.324281      8.424098
  H      -1.990644     -3.215308      6.038912
  H      -0.969484     -4.175038      7.085475
  H      -1.346602     -6.321449      7.412179
  H      -2.938888     -7.085007      7.375169
  H      -2.130575     -6.879279      9.672301
  H      -1.842911     -5.160840      9.493221
  H      -4.299547     -6.438195     10.367482
  H      -4.011984     -4.713985     10.156311
  H      -5.922825     -5.332583      8.764213
  H      -5.034751     -6.653035      8.016351
  H      -4.458352     -3.651347      7.771761
  H      -5.097086     -4.675880      6.517630
  N      -4.668879     -2.719077      4.930449
  H      -5.381724     -2.045900      4.652817
  H      -4.383055     -2.507700      5.891386
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.898259504766
  N      -3.473638     -3.800461      2.181579
  C      -3.425386     -4.839122      1.159615
  C      -2.918301     -6.144564      1.749342
  N      -3.713957     -6.468903      2.947190
  C      -5.008904     -7.101890      2.633542
  C      -6.026261     -6.642997      3.667152
  N      -6.022246     -5.188980      3.694559
  Mo     -4.188656     -4.441109      3.940712
  N      -3.097715     -5.342087      5.404000
  C      -2.152743     -6.280261      4.822223
  C      -2.931942     -7.244145      3.935720
  H      -1.613334     -6.871372      5.576367
  H      -1.365198     -5.781290      4.217070
  H      -3.639197     -7.801385      4.565015
  H      -2.273853     -7.968700      3.420361
  H      -7.013347     -7.056277      3.415910
  H      -5.759873     -7.078087      4.651790
  H      -5.329509     -6.755906      1.641525
  H      -4.906922     -8.202718      2.600620
  H      -2.790090     -4.579195      0.303506
  H      -4.439033     -5.004300      0.744347
  H      -1.874413     -6.009429      2.069013
  H      -2.950543     -6.976242      1.018164
  C       1.345028     -1.715476      2.633255
  N       0.131101     -0.959170      2.917860
  C      -0.771929     -1.641261      3.845791
  C      -1.534325     -2.838381      3.268149
  C      -2.546983     -2.627659      2.111266
  C      -1.783248     -2.501056      0.773397
  C      -2.646487     -2.119821     -0.435926
  C      -3.483260     -0.869212     -0.165464
  C      -4.283332     -1.035882      1.125681
  C      -3.353624     -1.325341      2.299924
  C     -10.212379     -6.008146      6.041276
  N      -8.837494     -6.422367      5.788818
  C      -7.846368     -5.385978      6.095907
  C      -7.810693     -4.202311      5.130073
  C      -7.321512     -4.461804      3.677460
  C      -8.413265     -5.218475      2.887538
  C      -8.090287     -5.436074      1.403700
  C      -7.444631     -4.191330      0.760739
  C      -7.761526     -2.948810      1.588446
  C      -7.125055     -3.077405      2.976187
  C      -3.413576     -0.697888      8.721211
  N      -3.139754     -1.672977      7.673192
  C      -2.213610     -2.724557      8.095583
  C      -2.001558     -3.749920      6.978668
  C      -2.978064     -4.971348      6.839365
  C      -2.395419     -6.149678      7.668521
  C      -2.507659     -5.965064      9.185863
  C      -3.961448     -5.691779      9.642831
  C      -4.911861     -5.650582      8.445897
  C      -4.411920     -4.672524      7.384288
  H       1.876222     -2.062145      3.545766
  H       2.034356     -1.097049      2.042595
  H       1.102753     -2.605359      2.034210
  H       0.388658     -0.056701      3.318551
  H      -0.221840     -2.011243      4.741816
  H      -1.501203     -0.902784      4.210388
  H      -0.832671     -3.636735      2.969971
  H      -2.096867     -3.258288      4.125017
  H      -1.207867     -3.420194      0.572326
  H      -1.034541     -1.710146      0.937823
  H      -1.997693     -1.966832     -1.313532
  H      -3.332605     -2.940902     -0.699310
  H      -4.146565     -0.663268     -1.020696
  H      -2.815810      0.004990     -0.063530
  H      -4.878429     -0.131149      1.329332
  H      -5.000625     -1.867308      1.015361
  H      -3.900592     -1.401387      3.248522
  H      -2.643242     -0.486783      2.394792
  H     -10.368810     -5.576131      7.053475
  H     -10.517030     -5.247952      5.307412
  H     -10.884093     -6.869393      5.923157
  H      -8.628970     -7.240410      6.363046
  H      -8.001296     -4.974633      7.119407
  H      -6.857740     -5.865036      6.103416
  H      -7.116900     -3.464843      5.565019
  H      -8.798291     -3.711251      5.092837
  H      -8.676189     -6.157986      3.389495
  H      -9.320357     -4.597621      2.967739
  H      -9.027231     -5.687845      0.881331
  H      -7.432127     -6.308756      1.276657
  H      -7.775294     -4.075985     -0.282488
  H      -6.348202     -4.305048      0.734826
  H      -8.854157     -2.816352      1.662411
  H      -7.373810     -2.041755      1.099752
  H      -6.045253     -2.908852      2.855203
  H      -7.497847     -2.274389      3.631617
  H      -3.972014     -1.184815      9.535287
  H      -4.038503      0.111560      8.320036
  H      -2.500736     -0.247859      9.165367
  H      -2.745893     -1.197064      6.857188
  H      -2.636374     -3.189456      8.999476
  H      -1.230072     -2.305952      8.402669
  H      -2.028535     -3.195743      6.030773
  H      -0.976986     -4.149149      7.053804
  H      -1.334604     -6.296326      7.417310
  H      -2.919706     -7.075230      7.380009
  H      -2.116095     -6.869791      9.675109
  H      -1.842675     -5.148111      9.503890
  H      -4.289779     -6.450132     10.369586
  H      -4.016423     -4.722365     10.165118
  H      -5.920641     -5.350695      8.769879
  H      -5.021855     -6.660312      8.014826
  H      -4.457165     -3.654034      7.795436
  H      -5.100184     -4.667155      6.531339
  N      -4.669954     -2.723300      4.937481
  H      -5.369467     -2.040668      4.649191
  H      -4.415969     -2.530438      5.910292
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.898569529739
  N      -3.469319     -3.802563      2.189439
  C      -3.426580     -4.838515      1.165337
  C      -2.923664     -6.145948      1.754378
  N      -3.719749     -6.467983      2.952759
  C      -5.013730     -7.102362      2.637407
  C      -6.033584     -6.640377      3.666429
  N      -6.026222     -5.186056      3.689467
  Mo     -4.192395     -4.444612      3.944161
  N      -3.101393     -5.338204      5.409440
  C      -2.156880     -6.276839      4.826473
  C      -2.938280     -7.241482      3.942869
  H      -1.616997     -6.868529      5.579845
  H      -1.370136     -5.778303      4.220239
  H      -3.646033     -7.794978      4.574974
  H      -2.282041     -7.969216      3.429625
  H      -7.020472     -7.052820      3.413763
  H      -5.771714     -7.073572      4.653083
  H      -5.331366     -6.759127      1.643438
  H      -4.911655     -8.203216      2.607933
  H      -2.788204     -4.580507      0.310754
  H      -4.440200     -4.999384      0.748084
  H      -1.878912     -6.014598      2.072468
  H      -2.959979     -6.977070      1.022848
  C       1.348033     -1.730604      2.617769
  N       0.140435     -0.965071      2.905270
  C      -0.764343     -1.638921      3.837723
  C      -1.531094     -2.836007      3.266469
  C      -2.547827     -2.627978      2.113045
  C      -1.789188     -2.502604      0.772082
  C      -2.657615     -2.127624     -0.435344
  C      -3.498065     -0.879221     -0.165689
  C      -4.291237     -1.043131      1.130111
  C      -3.354986     -1.326158      2.300927
  C     -10.208604     -6.019639      6.004865
  N      -8.826245     -6.424670      5.779325
  C      -7.848989     -5.377196      6.092544
  C      -7.815002     -4.195422      5.124196
  C      -7.323622     -4.456765      3.672536
  C      -8.416564     -5.210941      2.881217
  C      -8.089772     -5.433635      1.398888
  C      -7.436084     -4.193463      0.755207
  C      -7.750167     -2.947355      1.578393
  C      -7.122457     -3.073760      2.970445
  C      -3.387947     -0.686217      8.762932
  N      -3.159121     -1.670482      7.712762
  C      -2.218624     -2.719786      8.107555
  C      -2.016839     -3.730711      6.975253
  C      -2.978446     -4.963142      6.843885
  C      -2.380312     -6.134620      7.671284
  C      -2.497750     -5.958864      9.189191
  C      -3.956284     -5.707617      9.644143
  C      -4.904657     -5.670076      8.445181
  C      -4.412502     -4.676953      7.394339
  H       1.875930     -2.085115      3.529209
  H       2.042612     -1.115153      2.030214
  H       1.098971     -2.616049      2.014974
  H       0.406454     -0.064153      3.303902
  H      -0.215065     -2.006192      4.735338
  H      -1.490508     -0.895591      4.198723
  H      -0.831525     -3.635715      2.966731
  H      -2.092485     -3.255206      4.123774
  H      -1.212010     -3.420649      0.571273
  H      -1.042104     -1.709274      0.932125
  H      -2.011837     -1.974081     -1.315075
  H      -3.341234     -2.952042     -0.695016
  H      -4.166470     -0.679722     -1.018459
  H      -2.833839     -0.001857     -0.070605
  H      -4.886735     -0.138593      1.333512
  H      -5.007463     -1.876233      1.026635
  H      -3.896545     -1.397404      3.252781
  H      -2.644951     -0.486440      2.388066
  H     -10.384694     -5.574663      7.008143
  H     -10.508634     -5.273306      5.255081
  H     -10.870203     -6.889007      5.889332
  H      -8.620129     -7.234961      6.365345
  H      -8.018273     -4.964151      7.113126
  H      -6.855670     -5.846231      6.110196
  H      -7.123372     -3.456190      5.559415
  H      -8.803679     -3.706803      5.084353
  H      -8.682422     -6.148732      3.384808
  H      -9.321244     -4.586131      2.957086
  H      -9.025996     -5.682394      0.873837
  H      -7.434989     -6.309520      1.276429
  H      -7.763137     -4.078784     -0.289227
  H      -6.340201     -4.312901      0.732618
  H      -8.842474     -2.809224      1.646479
  H      -7.355661     -2.043842      1.088610
  H      -6.041630     -2.906046      2.858388
  H      -7.500914     -2.270009      3.621646
  H      -3.916365     -1.163394      9.602330
  H      -4.023471      0.123652      8.379788
  H      -2.455768     -0.238377      9.167591
  H      -2.795627     -1.202328      6.878418
  H      -2.621954     -3.197616      9.013786
  H      -1.232965     -2.296292      8.401719
  H      -2.072397     -3.167104      6.034368
  H      -0.985762     -4.117061      7.024150
  H      -1.317467     -6.266310      7.420079
  H      -2.892223     -7.066027      7.379491
  H      -2.095652     -6.861374      9.673980
  H      -1.844349     -5.135227      9.513597
  H      -4.276616     -6.474672     10.365289
  H      -4.024787     -4.742033     10.171816
  H      -5.917650     -5.384773      8.769194
  H      -5.001208     -6.677320      8.005193
  H      -4.459907     -3.664295      7.820050
  H      -5.102227     -4.663945      6.542508
  N      -4.670803     -2.725447      4.946252
  H      -5.364310     -2.038919      4.652416
  H      -4.446971     -2.550135      5.929099
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.898839553193
  N      -3.460455     -3.806457      2.198009
  C      -3.421745     -4.838584      1.170116
  C      -2.927685     -6.150047      1.758028
  N      -3.728176     -6.469551      2.955012
  C      -5.021847     -7.102951      2.634041
  C      -6.045185     -6.637385      3.657403
  N      -6.031853     -5.182407      3.678021
  Mo     -4.196254     -4.451972      3.945940
  N      -3.109165     -5.341320      5.413984
  C      -2.166036     -6.282138      4.829991
  C      -2.950622     -7.244847      3.947292
  H      -1.627483     -6.876039      5.582672
  H      -1.378643     -5.784881      4.223913
  H      -3.661295     -7.793504      4.580466
  H      -2.297358     -7.976792      3.436226
  H      -7.032458     -7.046570      3.401398
  H      -5.790271     -7.070500      4.645877
  H      -5.333939     -6.760775      1.637889
  H      -4.921074     -8.203899      2.606958
  H      -2.777000     -4.582526      0.319634
  H      -4.434168     -4.992418      0.747152
  H      -1.882644     -6.025257      2.077487
  H      -2.968156     -6.979804      1.025272
  C       1.358662     -1.759175      2.620604
  N       0.159376     -0.981738      2.911878
  C      -0.751554     -1.648393      3.843495
  C      -1.524385     -2.841064      3.272263
  C      -2.543112     -2.629969      2.121290
  C      -1.787139     -2.499458      0.779110
  C      -2.657934     -2.123151     -0.426160
  C      -3.501492     -0.877739     -0.151906
  C      -4.290565     -1.045662      1.145924
  C      -3.350311     -1.329030      2.313710
  C     -10.195659     -6.030646      5.987852
  N      -8.808406     -6.427386      5.777159
  C      -7.841616     -5.370393      6.090320
  C      -7.814202     -4.189554      5.120404
  C      -7.327444     -4.450533      3.667043
  C      -8.424227     -5.202245      2.877924
  C      -8.100407     -5.426972      1.395156
  C      -7.444325     -4.189047      0.749615
  C      -7.753048     -2.941638      1.572619
  C      -7.126117     -3.067576      2.965200
  C      -3.386726     -0.654137      8.752315
  N      -3.199636     -1.660653      7.715124
  C      -2.240077     -2.698503      8.094086
  C      -2.044060     -3.705260      6.956574
  C      -2.979906     -4.957717      6.846003
  C      -2.354134     -6.114795      7.672892
  C      -2.476011     -5.947990      9.191411
  C      -3.940617     -5.732010      9.646017
  C      -4.888874     -5.705857      8.446178
  C      -4.414057     -4.693071      7.406502
  H       1.879222     -2.128568      3.530419
  H       2.062457     -1.145967      2.041722
  H       1.101578     -2.635741      2.008236
  H       0.435813     -0.085391      3.313704
  H      -0.206488     -2.018014      4.742680
  H      -1.473188     -0.899368      4.201848
  H      -0.828354     -3.642772      2.969330
  H      -2.087613     -3.261171      4.126514
  H      -1.208407     -3.415746      0.574762
  H      -1.041248     -1.705234      0.940514
  H      -2.013217     -1.964590     -1.305819
  H      -3.339242     -2.948769     -0.688298
  H      -4.173101     -0.679259     -1.002416
  H      -2.839919      0.001662     -0.057312
  H      -4.886821     -0.142363      1.352731
  H      -5.005415     -1.879839      1.043206
  H      -3.888326     -1.399790      3.267536
  H      -2.640182     -0.489125      2.398841
  H     -10.382581     -5.574128      6.983948
  H     -10.496359     -5.296994      5.225947
  H     -10.849070     -6.907132      5.879554
  H      -8.601170     -7.230856      6.372175
  H      -8.017735     -4.956463      7.109458
  H      -6.844109     -5.830524      6.110808
  H      -7.122147     -3.449511      5.553427
  H      -8.803883     -3.702746      5.083565
  H      -8.689181     -6.139729      3.382540
  H      -9.326969     -4.574877      2.954887
  H      -9.038100     -5.673533      0.871681
  H      -7.448076     -6.304721      1.272553
  H      -7.773752     -4.073351     -0.293991
  H      -6.348963     -4.312302      0.724035
  H      -8.844879     -2.799803      1.641249
  H      -7.356061     -2.040038      1.081354
  H      -6.045126     -2.899638      2.856583
  H      -7.507498     -2.264471      3.615487
  H      -3.880084     -1.112200      9.623086
  H      -4.036965      0.148059      8.377872
  H      -2.438272     -0.199251      9.108842
  H      -2.871087     -1.210639      6.856363
  H      -2.621753     -3.181629      9.006992
  H      -1.254982     -2.261741      8.371297
  H      -2.138482     -3.142164      6.018532
  H      -1.003762     -4.068884      6.977923
  H      -1.288922     -6.222337      7.419638
  H      -2.845623     -7.056929      7.380445
  H      -2.054657     -6.844192      9.671616
  H      -1.841423     -5.112067      9.521141
  H      -4.244976     -6.510525     10.361798
  H      -4.030476     -4.771244     10.179226
  H      -5.907847     -5.444198      8.771519
  H      -4.963643     -6.710751      7.996606
  H      -4.467502     -3.687684      7.849269
  H      -5.108047     -4.674643      6.558102
  N      -4.669278     -2.732955      4.957985
  H      -5.354096     -2.040717      4.656755
  H      -4.494484     -2.586713      5.954753
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.899031338821
  N      -3.455656     -3.811877      2.201636
  C      -3.418550     -4.844114      1.173433
  C      -2.928943     -6.156635      1.763205
  N      -3.731129     -6.472392      2.960818
  C      -5.024854     -7.106625      2.638682
  C      -6.050127     -6.636853      3.658317
  N      -6.033024     -5.181076      3.675268
  Mo     -4.196100     -4.456050      3.947896
  N      -3.108905     -5.340212      5.417772
  C      -2.166945     -6.284051      4.834563
  C      -2.954576     -7.247089      3.954932
  H      -1.628761     -6.877699      5.587710
  H      -1.379491     -5.788789      4.227173
  H      -3.666482     -7.791731      4.590230
  H      -2.303776     -7.982332      3.445535
  H      -7.037879     -7.043982      3.401163
  H      -5.799366     -7.068408      4.648492
  H      -5.334163     -6.767730      1.640529
  H      -4.924236     -8.207564      2.615682
  H      -2.770627     -4.590353      0.324750
  H      -4.430299     -4.995036      0.747704
  H      -1.883679     -6.034726      2.082727
  H      -2.972129     -6.987335      1.031833
  C       1.361495     -1.777974      2.601340
  N       0.168823     -0.992075      2.897253
  C      -0.742315     -1.651368      3.834206
  C      -1.520021     -2.843110      3.268608
  C      -2.543489     -2.632369      2.121791
  C      -1.793176     -2.496481      0.776850
  C      -2.669664     -2.120885     -0.424413
  C      -3.517150     -0.879510     -0.144464
  C      -4.300049     -1.052349      1.156401
  C      -3.353718     -1.334285      2.319741
  C     -10.211233     -6.012283      5.968438
  N      -8.824674     -6.416099      5.766347
  C      -7.854849     -5.363084      6.083014
  C      -7.817713     -4.182640      5.112965
  C      -7.327065     -4.446564      3.661440
  C      -8.422149     -5.197834      2.869409
  C      -8.090833     -5.427660      1.389032
  C      -7.428797     -4.192950      0.743263
  C      -7.738657     -2.942672      1.561082
  C      -7.120570     -3.065596      2.957797
  C      -3.386982     -0.652341      8.795579
  N      -3.229487     -1.659490      7.754477
  C      -2.249562     -2.689551      8.101064
  C      -2.063964     -3.679622      6.946749
  C      -2.976486     -4.948981      6.847949
  C      -2.327791     -6.093157      7.674363
  C      -2.454624     -5.932819      9.193119
  C      -3.924522     -5.749606      9.645904
  C      -4.871144     -5.734044      8.444270
  C      -4.411165     -4.704181      7.415109
  H       1.880831     -2.154017      3.509106
  H       2.068892     -1.168180      2.023340
  H       1.096939     -2.650591      1.986609
  H       0.453652     -0.097344      3.296741
  H      -0.196568     -2.019579      4.733484
  H      -1.459853     -0.897920      4.191408
  H      -0.826861     -3.646419      2.963381
  H      -2.081989     -3.263095      4.123476
  H      -1.211740     -3.410050      0.568408
  H      -1.049387     -1.700118      0.937335
  H      -2.028653     -1.957467     -1.305854
  H      -3.348344     -2.948645     -0.686362
  H      -4.193209     -0.682582     -0.991741
  H      -2.858949      0.002507     -0.051421
  H      -4.898608     -0.151523      1.367039
  H      -5.012223     -1.889003      1.055523
  H      -3.886616     -1.406635      3.276258
  H      -2.645548     -0.492512      2.402404
  H     -10.400898     -5.549973      6.961266
  H     -10.505230     -5.281444      5.201359
  H     -10.867701     -6.886620      5.861792
  H      -8.624788     -7.218813      6.364919
  H      -8.033774     -4.947863      7.101133
  H      -6.859380     -5.827300      6.107502
  H      -7.122797     -3.446871      5.548792
  H      -8.804317     -3.690047      5.072715
  H      -8.690370     -6.133687      3.375285
  H      -9.323710     -4.568217      2.940023
  H      -9.026103     -5.674052      0.861246
  H      -7.439554     -6.307014      1.272790
  H      -7.753204     -4.079102     -0.302083
  H      -6.333614     -4.318859      0.722790
  H      -8.830456     -2.797964      1.623166
  H      -7.336909     -2.043555      1.069253
  H      -6.038715     -2.898689      2.857407
  H      -7.506687     -2.261084      3.603477
  H      -3.846500     -1.111457      9.683915
  H      -4.054548      0.145317      8.442740
  H      -2.429063     -0.191635      9.117814
  H      -2.934406     -1.209583      6.883693
  H      -2.606144     -3.188699      9.015548
  H      -1.264733     -2.243004      8.363671
  H      -2.198444     -3.109224      6.018305
  H      -1.016312     -4.021815      6.934813
  H      -1.260920     -6.180005      7.419884
  H      -2.801272     -7.044336      7.381783
  H      -2.015445     -6.821777      9.670753
  H      -1.838451     -5.085080      9.527057
  H      -4.214443     -6.538325     10.356393
  H      -4.034668     -4.793864     10.184155
  H      -5.895596     -5.494375      8.769235
  H      -4.925090     -6.736353      7.986239
  H      -4.471147     -3.705351      7.872246
  H      -5.107946     -4.681199      6.568912
  N      -4.663871     -2.735320      4.964540
  H      -5.341177     -2.038183      4.656494
  H      -4.518142     -2.603418      5.967708
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.899251639095
  N      -3.450763     -3.813758      2.201972
  C      -3.414757     -4.846537      1.173519
  C      -2.928596     -6.159724      1.765103
  N      -3.731946     -6.472278      2.963763
  C      -5.026140     -7.107693      2.641384
  C      -6.052465     -6.634191      3.658947
  N      -6.032996     -5.177355      3.672342
  Mo     -4.194300     -4.456396      3.947635
  N      -3.107052     -5.338424      5.418333
  C      -2.165255     -6.284459      4.836075
  C      -2.955308     -7.247355      3.958490
  H      -1.627311     -6.877616      5.589719
  H      -1.377818     -5.790133      4.228094
  H      -3.667985     -7.789673      4.594967
  H      -2.306555     -7.984372      3.449177
  H      -7.040915     -7.039655      3.401994
  H      -5.803703     -7.063966      4.650363
  H      -5.333786     -6.772174      1.641582
  H      -4.924947     -8.208520      2.622386
  H      -2.764275     -4.594148      0.326254
  H      -4.425996     -4.994627      0.745537
  H      -1.883323     -6.039818      2.085121
  H      -2.973798     -6.991682      1.035491
  C       1.369408     -1.800743      2.588795
  N       0.183762     -1.004547      2.885524
  C      -0.730890     -1.654499      3.826058
  C      -1.513512     -2.844795      3.264937
  C      -2.538867     -2.634180      2.119235
  C      -1.792074     -2.500392      0.772290
  C      -2.672410     -2.129352     -0.427254
  C      -3.519583     -0.887695     -0.148138
  C      -4.298195     -1.056611      1.155724
  C      -3.348408     -1.335751      2.317026
  C     -10.222674     -5.983223      5.975299
  N      -8.840566     -6.398948      5.766463
  C      -7.860452     -5.354382      6.079487
  C      -7.816530     -4.174448      5.109137
  C      -7.326484     -4.440838      3.658060
  C      -8.420772     -5.192634      2.865351
  C      -8.086340     -5.424625      1.385922
  C      -7.423254     -4.190858      0.739271
  C      -7.733456     -2.939741      1.555266
  C      -7.117947     -3.061192      2.953112
  C      -3.421898     -0.657446      8.837189
  N      -3.277325     -1.658409      7.788820
  C      -2.275156     -2.676735      8.105388
  C      -2.093795     -3.648520      6.934286
  C      -2.973946     -4.940215      6.847242
  C      -2.295978     -6.068113      7.671757
  C      -2.429194     -5.918309      9.191033
  C      -3.904991     -5.779098      9.641355
  C      -4.849214     -5.775920      8.437340
  C      -4.409760     -4.723717      7.422040
  H       1.885179     -2.182672      3.496114
  H       2.082373     -1.196324      2.012035
  H       1.097553     -2.669982      1.972519
  H       0.477093     -0.111398      3.282400
  H      -0.187124     -2.021478      4.726935
  H      -1.443809     -0.895381      4.180252
  H      -0.823587     -3.651183      2.960611
  H      -2.076757     -3.263085      4.119906
  H      -1.209830     -3.413559      0.564599
  H      -1.048667     -1.702966      0.929062
  H      -2.034481     -1.967998     -1.311275
  H      -3.351067     -2.958683     -0.684507
  H      -4.198452     -0.693465     -0.993761
  H      -2.861474     -0.005133     -0.060107
  H      -4.896584     -0.155510      1.365402
  H      -5.010210     -1.893813      1.059428
  H      -3.877425     -1.404638      3.275776
  H      -2.639757     -0.493990      2.395359
  H     -10.403096     -5.518183      6.968521
  H     -10.514804     -5.250926      5.208958
  H     -10.886940     -6.852183      5.873467
  H      -8.645310     -7.203275      6.364384
  H      -8.032313     -4.937509      7.098115
  H      -6.868803     -5.826855      6.100460
  H      -7.116985     -3.442973      5.545202
  H      -8.799794     -3.675336      5.069163
  H      -8.690031     -6.127804      3.371826
  H      -9.322112     -4.562553      2.933392
  H      -9.020498     -5.672129      0.856733
  H      -7.434856     -6.304102      1.272352
  H      -7.746798     -4.077885     -0.306422
  H      -6.328057     -4.317031      0.719477
  H      -8.825249     -2.794565      1.615652
  H      -7.330961     -2.041292      1.062958
  H      -6.035792     -2.894886      2.856194
  H      -7.505593     -2.255914      3.596905
  H      -3.851457     -1.126091      9.735349
  H      -4.109332      0.132196      8.505211
  H      -2.462065     -0.185020      9.136152
  H      -3.011308     -1.202544      6.911920
  H      -2.608055     -3.193797      9.018798
  H      -1.293641     -2.217192      8.358001
  H      -2.274183     -3.072800      6.016965
  H      -1.038053     -3.961408      6.887873
  H      -1.227579     -6.128016      7.415523
  H      -2.745799     -7.030261      7.378045
  H      -1.966542     -6.797468      9.664622
  H      -1.837816     -5.055962      9.531493
  H      -4.175346     -6.581971     10.343578
  H      -4.041901     -4.831660     10.187969
  H      -5.880245     -5.565822      8.761834
  H      -4.875735     -6.774013      7.968041
  H      -4.480105     -3.733564      7.896973
  H      -5.109969     -4.695965      6.578662
  N      -4.655952     -2.736019      4.972055
  H      -5.333431     -2.039484      4.661798
  H      -4.541966     -2.622238      5.981392
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.899503916836
  N      -3.446874     -3.816594      2.198133
  C      -3.408802     -4.854089      1.172846
  C      -2.923736     -6.165124      1.769803
  N      -3.728727     -6.472856      2.969840
  C      -5.023362     -7.110594      2.648458
  C      -6.050585     -6.632902      3.664233
  N      -6.031357     -5.174650      3.672689
  Mo     -4.190974     -4.453860      3.945543
  N      -3.102640     -5.332602      5.418843
  C      -2.160725     -6.282329      4.840413
  C      -2.952022     -7.246774      3.966314
  H      -1.623732     -6.873110      5.596497
  H      -1.372610     -5.790075      4.231776
  H      -3.665397     -7.786740      4.604100
  H      -2.304699     -7.985423      3.457700
  H      -7.039458     -7.038063      3.408255
  H      -5.802198     -7.059464      4.657063
  H      -5.329948     -6.780049      1.646694
  H      -4.920472     -8.211226      2.635041
  H      -2.756577     -4.604006      0.326329
  H      -4.419231     -5.002664      0.743117
  H      -1.879054     -6.044075      2.091371
  H      -2.968460     -7.000665      1.044447
  C       1.375456     -1.817196      2.566543
  N       0.195679     -1.012455      2.863844
  C      -0.719757     -1.653024      3.810848
  C      -1.506455     -2.843558      3.256718
  C      -2.534813     -2.635743      2.112181
  C      -1.792777     -2.502921      0.762750
  C      -2.678379     -2.135972     -0.434066
  C      -3.525495     -0.894565     -0.153833
  C      -4.299531     -1.061956      1.152912
  C      -3.345747     -1.338454      2.311596
  C     -10.240710     -5.949482      5.984749
  N      -8.864891     -6.380715      5.765299
  C      -7.870694     -5.348188      6.075295
  C      -7.817504     -4.168839      5.104788
  C      -7.325760     -4.437329      3.655206
  C      -8.416417     -5.191017      2.859499
  C      -8.075770     -5.423347      1.381395
  C      -7.413444     -4.188513      0.735519
  C      -7.727960     -2.937976      1.550539
  C      -7.115589     -3.058286      2.949676
  C      -3.451353     -0.671278      8.890839
  N      -3.311217     -1.657383      7.828470
  C      -2.293113     -2.668734      8.115816
  C      -2.117814     -3.620703      6.926611
  C      -2.971230     -4.929289      6.848060
  C      -2.271469     -6.045019      7.670056
  C      -2.413418     -5.909709      9.189995
  C      -3.894424     -5.809468      9.634747
  C      -4.833633     -5.808990      8.426378
  C      -4.407458     -4.734311      7.428960
  H       1.890656     -2.200703      3.473581
  H       2.091381     -1.218718      1.987134
  H       1.096951     -2.685879      1.952355
  H       0.496176     -0.119317      3.255555
  H      -0.175718     -2.017069      4.712646
  H      -1.428125     -0.888696      4.162750
  H      -0.819328     -3.653137      2.954506
  H      -2.070515     -3.258666      4.113464
  H      -1.208798     -3.414978      0.554996
  H      -1.050242     -1.703820      0.915699
  H      -2.044669     -1.976027     -1.321416
  H      -3.357131     -2.966830     -0.686315
  H      -4.207422     -0.701714     -0.997367
  H      -2.867486     -0.011450     -0.069672
  H      -4.899394     -0.161874      1.362749
  H      -5.010030     -1.900948      1.060273
  H      -3.870760     -1.406132      3.272764
  H      -2.637887     -0.495678      2.386965
  H     -10.408783     -5.485492      6.980668
  H     -10.529854     -5.211248      5.222861
  H     -10.915943     -6.810237      5.884894
  H      -8.675785     -7.189111      6.359652
  H      -8.033379     -4.929707      7.094746
  H      -6.884448     -5.832060      6.092476
  H      -7.114010     -3.441450      5.542052
  H      -8.797164     -3.662739      5.063489
  H      -8.687229     -6.125999      3.365399
  H      -9.318905     -4.562093      2.923917
  H      -9.007467     -5.673780      0.849152
  H      -7.422007     -6.301530      1.270897
  H      -7.734941     -4.076402     -0.310946
  H      -6.317828     -4.312205      0.717734
  H      -8.820247     -2.795254      1.608609
  H      -7.326675     -2.038453      1.059151
  H      -6.033235     -2.891548      2.856084
  H      -7.504829     -2.252653      3.592171
  H      -3.859006     -1.156839      9.790328
  H      -4.155247      0.112813      8.580761
  H      -2.492907     -0.189345      9.179467
  H      -3.066178     -1.189572      6.951939
  H      -2.608845     -3.204076      9.024758
  H      -1.313828     -2.202127      8.364237
  H      -2.340209     -3.038527      6.022344
  H      -1.057088     -3.908707      6.846922
  H      -1.201916     -6.082807      7.413699
  H      -2.701517     -7.014959      7.372463
  H      -1.932387     -6.781963      9.658167
  H      -1.844065     -5.037221      9.541149
  H      -4.149960     -6.627844     10.324551
  H      -4.054653     -4.872878     10.193665
  H      -5.870109     -5.624046      8.748848
  H      -4.837263     -6.800766      7.943173
  H      -4.482212     -3.754284      7.924654
  H      -5.110041     -4.694333      6.588072
  N      -4.645632     -2.732383      4.973655
  H      -5.328956     -2.041154      4.663039
  H      -4.551571     -2.629283      5.986139
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.899791553904
  N      -3.444206     -3.816330      2.193307
  C      -3.400557     -4.860310      1.172886
  C      -2.914533     -6.167189      1.776987
  N      -3.722610     -6.470736      2.977249
  C      -5.016642     -7.112058      2.655330
  C      -6.046085     -6.632098      3.668688
  N      -6.031091     -5.172394      3.672943
  Mo     -4.190229     -4.447241      3.941987
  N      -3.099970     -5.322510      5.419296
  C      -2.156934     -6.275684      4.846417
  C      -2.946671     -7.242948      3.975930
  H      -1.621091     -6.862631      5.605980
  H      -1.367932     -5.785097      4.237711
  H      -3.660693     -7.781823      4.614007
  H      -2.299308     -7.982063      3.468148
  H      -7.034400     -7.038920      3.412774
  H      -5.797213     -7.055080      4.662777
  H      -5.321570     -6.786659      1.651430
  H      -4.910259     -8.212325      2.647452
  H      -2.746277     -4.611783      0.327452
  H      -4.409423     -5.011697      0.740679
  H      -1.871405     -6.042031      2.102247
  H      -2.955353     -7.007321      1.056874
  C       1.382932     -1.828349      2.548721
  N       0.207729     -1.014952      2.840928
  C      -0.709989     -1.643671      3.794649
  C      -1.499467     -2.836225      3.249616
  C      -2.529051     -2.635171      2.103514
  C      -1.790438     -2.509891      0.752066
  C      -2.680314     -2.151668     -0.444160
  C      -3.525449     -0.907716     -0.168627
  C      -4.296595     -1.067261      1.140842
  C      -3.340567     -1.337668      2.299078
  C     -10.259152     -5.925358      5.999661
  N      -8.891139     -6.372157      5.762266
  C      -7.880908     -5.354055      6.070652
  C      -7.820925     -4.172506      5.103418
  C      -7.328640     -4.437364      3.654298
  C      -8.414155     -5.192978      2.853856
  C      -8.068823     -5.418386      1.375627
  C      -7.412688     -4.177681      0.734119
  C      -7.733837     -2.932233      1.554432
  C      -7.120685     -3.055654      2.952827
  C      -3.466395     -0.684119      8.940817
  N      -3.326421     -1.651599      7.861969
  C      -2.300636     -2.661948      8.125165
  C      -2.134908     -3.597825      6.920570
  C      -2.970361     -4.916801      6.850521
  C      -2.255956     -6.024277      7.670303
  C      -2.409915     -5.907380      9.190814
  C      -3.896119     -5.842315      9.625787
  C      -4.827012     -5.834393      8.410645
  C      -4.406153     -4.736142      7.436828
  H       1.896489     -2.208939      3.458037
  H       2.102268     -1.237827      1.965130
  H       1.099705     -2.699516      1.940014
  H       0.513776     -0.120290      3.225146
  H      -0.166904     -2.002209      4.699169
  H      -1.414205     -0.873157      4.141139
  H      -0.814344     -3.649871      2.953605
  H      -2.065852     -3.244966      4.108764
  H      -1.205039     -3.422195      0.549014
  H      -1.048342     -1.708898      0.898290
  H      -2.050412     -1.998554     -1.335512
  H      -3.360490     -2.984228     -0.687429
  H      -4.209182     -0.717972     -1.011541
  H      -2.865742     -0.025063     -0.091013
  H      -4.897810     -0.167075      1.346586
  H      -5.005848     -1.908005      1.054413
  H      -3.863011     -1.400333      3.262241
  H      -2.632834     -0.494210      2.369663
  H     -10.411101     -5.468900      7.001746
  H     -10.546885     -5.175786      5.248142
  H     -10.946786     -6.776213      5.898369
  H      -8.707166     -7.188046      6.347841
  H      -8.031235     -4.937346      7.092707
  H      -6.900487     -5.850148      6.080355
  H      -7.114555     -3.448994      5.543091
  H      -8.797806     -3.660736      5.063290
  H      -8.684082     -6.130457      3.355580
  H      -9.319737     -4.568206      2.918591
  H      -8.998164     -5.672824      0.840961
  H      -7.410107     -6.292687      1.263462
  H      -7.734843     -4.063130     -0.311973
  H      -6.316377     -4.295175      0.715258
  H      -8.827024     -2.796204      1.613570
  H      -7.338244     -2.027873      1.067129
  H      -6.038648     -2.886033      2.859847
  H      -7.510587     -2.252542      3.598268
  H      -3.860613     -1.188580      9.836280
  H      -4.181784      0.097350      8.650620
  H      -2.510393     -0.196478      9.228742
  H      -3.094727     -1.170490      6.989139
  H      -2.607440     -3.211687      9.028604
  H      -1.321201     -2.195482      8.373294
  H      -2.392339     -3.010718      6.028625
  H      -1.072450     -3.868496      6.810716
  H      -1.185151     -6.044103      7.416374
  H      -2.669394     -6.999399      7.366041
  H      -1.915058     -6.775554      9.652397
  H      -1.860487     -5.028669      9.557296
  H      -4.141505     -6.678352     10.298028
  H      -4.077277     -4.919564     10.201259
  H      -5.868347     -5.670352      8.728821
  H      -4.811790     -6.817614      7.910280
  H      -4.478765     -3.768602      7.957524
  H      -5.110316     -4.674812      6.598726
  N      -4.638019     -2.724737      4.972402
  H      -5.332300     -2.043276      4.663283
  H      -4.554528     -2.627356      5.986446
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.900055751767
  N      -3.440899     -3.815872      2.187813
  C      -3.390045     -4.868348      1.174250
  C      -2.901596     -6.169730      1.787019
  N      -3.712495     -6.468447      2.987681
  C      -5.005850     -7.113008      2.664935
  C      -6.038346     -6.631052      3.674668
  N      -6.028253     -5.170001      3.676238
  Mo     -4.187841     -4.438221      3.939073
  N      -3.094551     -5.309617      5.420953
  C      -2.150453     -6.267426      4.855865
  C      -2.937456     -7.238387      3.988924
  H      -1.616816     -6.849699      5.620217
  H      -1.359569     -5.779621      4.247449
  H      -3.651871     -7.776569      4.627184
  H      -2.289533     -7.977816      3.482332
  H      -7.025507     -7.039858      3.417003
  H      -5.789825     -7.050908      4.669994
  H      -5.308410     -6.792608      1.658789
  H      -4.896387     -8.212958      2.662455
  H      -2.734597     -4.622033      0.329298
  H      -4.397400     -5.024613      0.740384
  H      -1.860136     -6.038821      2.115573
  H      -2.937504     -7.015293      1.073129
  C       1.391177     -1.834797      2.516285
  N       0.220032     -1.013998      2.804370
  C      -0.696490     -1.630167      3.768291
  C      -1.490020     -2.825591      3.236568
  C      -2.524126     -2.633057      2.092112
  C      -1.792421     -2.511904      0.737093
  C      -2.689694     -2.160583     -0.455874
  C      -3.534274     -0.916071     -0.180257
  C      -4.299973     -1.072928      1.132811
  C      -3.338521     -1.337383      2.287865
  C     -10.266636     -5.903327      6.023570
  N      -8.904679     -6.360579      5.770974
  C      -7.883197     -5.351163      6.072860
  C      -7.821112     -4.172084      5.102895
  C      -7.328692     -4.437620      3.654777
  C      -8.409299     -5.195707      2.850880
  C      -8.058337     -5.417586      1.373405
  C      -7.407213     -4.172764      0.734018
  C      -7.735024     -2.930341      1.556618
  C      -7.121646     -3.054565      2.954605
  C      -3.480042     -0.697809      8.986121
  N      -3.329817     -1.643084      7.889644
  C      -2.306624     -2.659055      8.140683
  C      -2.145983     -3.582225      6.924495
  C      -2.971681     -4.906251      6.856150
  C      -2.252694     -6.010710      7.675653
  C      -2.429287     -5.917211      9.195604
  C      -3.922835     -5.884671      9.609626
  C      -4.836588     -5.858828      8.381479
  C      -4.409545     -4.735360      7.439859
  H       1.906787     -2.208332      3.427469
  H       2.110866     -1.253062      1.924132
  H       1.102769     -2.711047      1.917175
  H       0.531126     -0.116681      3.178543
  H      -0.151256     -1.981872      4.674188
  H      -1.395914     -0.853483      4.110508
  H      -0.807479     -3.643279      2.945561
  H      -2.055884     -3.225497      4.100516
  H      -1.204421     -3.422942      0.535611
  H      -1.051841     -1.708044      0.876549
  H      -2.065597     -2.011243     -1.352022
  H      -3.370748     -2.994829     -0.690961
  H      -4.221549     -0.728044     -1.020786
  H      -2.873983     -0.033237     -0.107653
  H      -4.904432     -0.174718      1.337905
  H      -5.005887     -1.917287      1.052106
  H      -3.856768     -1.398346      3.253825
  H      -2.632651     -0.491855      2.353880
  H     -10.405214     -5.451300      7.029696
  H     -10.555406     -5.146693      5.279354
  H     -10.962870     -6.747470      5.923731
  H      -8.722566     -7.180409      6.351569
  H      -8.023552     -4.931666      7.095151
  H      -6.906659     -5.855204      6.078647
  H      -7.114492     -3.447611      5.541051
  H      -8.797099     -3.658400      5.062051
  H      -8.679915     -6.134277      3.350149
  H      -9.317539     -4.574252      2.914086
  H      -8.984994     -5.676682      0.836130
  H      -7.394979     -6.288585      1.262195
  H      -7.729243     -4.058002     -0.312161
  H      -6.310246     -4.284656      0.715281
  H      -8.829037     -2.800466      1.616081
  H      -7.344458     -2.022321      1.071823
  H      -6.039700     -2.883249      2.861052
  H      -7.510846     -2.252160      3.601495
  H      -3.876716     -1.222205      9.869462
  H      -4.198589      0.085419      8.708223
  H      -2.528509     -0.210457      9.289505
  H      -3.096699     -1.146965      7.025841
  H      -2.618079     -3.219074      9.036248
  H      -1.326054     -2.199868      8.397610
  H      -2.423879     -2.990285      6.041742
  H      -1.083434     -3.843500      6.795812
  H      -1.179033     -6.015387      7.432685
  H      -2.650139     -6.988394      7.358327
  H      -1.926481     -6.784150      9.651134
  H      -1.900127     -5.035871      9.584615
  H      -4.165106     -6.741079     10.257097
  H      -4.125935     -4.979462     10.205364
  H      -5.883834     -5.711744      8.688288
  H      -4.803984     -6.830864      7.860217
  H      -4.479259     -3.782874      7.988436
  H      -5.109817     -4.645896      6.601245
  N      -4.625566     -2.713557      4.970175
  H      -5.328129     -2.039677      4.662226
  H      -4.540356     -2.614836      5.984018
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.900279479689
  N      -3.438132     -3.812912      2.185804
  C      -3.381293     -4.872126      1.178349
  C      -2.889949     -6.168646      1.798182
  N      -3.702428     -6.464160      2.998845
  C      -4.994908     -7.111318      2.675524
  C      -6.030469     -6.628456      3.681725
  N      -6.025629     -5.167051      3.681271
  Mo     -4.186935     -4.427403      3.938666
  N      -3.089558     -5.295726      5.423205
  C      -2.143920     -6.256018      4.865251
  C      -2.927434     -7.231502      4.001599
  H      -1.610626     -6.832652      5.633754
  H      -1.352568     -5.769800      4.256177
  H      -3.641182     -7.770407      4.639964
  H      -2.278176     -7.970177      3.495619
  H      -7.016197     -7.039736      3.421997
  H      -5.782320     -7.045264      4.678350
  H      -5.295438     -6.794987      1.667518
  H      -4.883068     -8.211001      2.677271
  H      -2.725597     -4.627170      0.333255
  H      -4.387666     -5.032805      0.743934
  H      -1.849955     -6.032152      2.129177
  H      -2.921134     -7.018455      1.089220
  C       1.400606     -1.842048      2.482587
  N       0.234095     -1.013362      2.766702
  C      -0.680940     -1.616003      3.741033
  C      -1.480309     -2.814083      3.224659
  C      -2.518829     -2.629993      2.082409
  C      -1.794059     -2.517009      0.723532
  C      -2.698531     -2.175724     -0.466868
  C      -3.541163     -0.928975     -0.195001
  C      -4.300915     -1.077881      1.122415
  C      -3.334007     -1.334316      2.274632
  C     -10.274978     -5.897374      6.034964
  N      -8.917680     -6.361214      5.769654
  C      -7.887805     -5.360819      6.073601
  C      -7.822635     -4.179053      5.107512
  C      -7.329246     -4.439209      3.659484
  C      -8.404467     -5.199542      2.851751
  C      -8.049794     -5.413257      1.374092
  C      -7.406519     -4.161706      0.739695
  C      -7.741915     -2.924904      1.567967
  C      -7.126509     -3.052586      2.964552
  C      -3.483952     -0.710604      9.026635
  N      -3.322107     -1.632689      7.912644
  C      -2.304808     -2.656359      8.154357
  C      -2.150502     -3.569647      6.929312
  C      -2.973181     -4.894920      6.861487
  C      -2.255026     -5.997884      7.683944
  C      -2.457490     -5.923461      9.201980
  C      -3.958304     -5.920235      9.590755
  C      -4.851748     -5.873584      8.348146
  C      -4.412921     -4.728220      7.439788
  H       1.919232     -2.207266      3.395432
  H       2.119862     -1.270271      1.880233
  H       1.105876     -2.724001      1.894995
  H       0.550667     -0.113527      3.130234
  H      -0.132983     -1.960683      4.648026
  H      -1.375040     -0.832787      4.078904
  H      -0.801319     -3.636703      2.939372
  H      -2.044205     -3.202564      4.094577
  H      -1.204087     -3.427580      0.526012
  H      -1.054732     -1.710367      0.853727
  H      -2.080287     -2.033601     -1.368225
  H      -3.381201     -3.011789     -0.690970
  H      -4.231957     -0.744655     -1.033490
  H      -2.879367     -0.046579     -0.130424
  H      -4.906927     -0.180036      1.324387
  H      -5.004776     -1.924620      1.050469
  H      -3.847705     -1.390211      3.243425
  H      -2.628939     -0.487563      2.333038
  H     -10.404646     -5.455525      7.046805
  H     -10.563007     -5.130391      5.301088
  H     -10.977856     -6.735335      5.929567
  H      -8.737943     -7.187644      6.341491
  H      -8.021836     -4.944492      7.097997
  H      -6.914741     -5.871490      6.075466
  H      -7.116637     -3.455389      5.548054
  H      -8.798026     -3.664027      5.067502
  H      -8.672874     -6.141253      3.346428
  H      -9.316425     -4.583505      2.916534
  H      -8.973970     -5.677004      0.834764
  H      -7.380474     -6.279389      1.260452
  H      -7.729666     -4.044598     -0.305876
  H      -6.308859     -4.266433      0.719895
  H      -8.836759     -2.802895      1.629132
  H      -7.358210     -2.011639      1.087605
  H      -6.045171     -2.877205      2.869608
  H      -7.515790     -2.253451      3.615426
  H      -3.887808     -1.254035      9.895387
  H      -4.202091      0.076644      8.758990
  H      -2.536763     -0.227206      9.349448
  H      -3.082857     -1.120628      7.060153
  H      -2.623394     -3.223638      9.042861
  H      -1.321962     -2.207138      8.419762
  H      -2.439643     -2.973334      6.052934
  H      -1.088975     -3.827866      6.787944
  H      -1.178138     -5.990987      7.455517
  H      -2.637966     -6.977285      7.354370
  H      -1.948825     -6.788173      9.655291
  H      -1.948893     -5.039445      9.611706
  H      -4.200080     -6.795964     10.212165
  H      -4.182687     -5.033195     10.205756
  H      -5.904674     -5.738828      8.640386
  H      -4.804421     -6.834177      7.807057
  H      -4.478987     -3.790710      8.014202
  H      -5.107110     -4.609377      6.599998
  N      -4.611867     -2.700239      4.970514
  H      -5.319575     -2.030750      4.664263
  H      -4.518271     -2.596867      5.983156
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.900470191493
  N      -3.435472     -3.809981      2.184618
  C      -3.374527     -4.875690      1.183052
  C      -2.878751     -6.167370      1.808873
  N      -3.690438     -6.460009      3.010947
  C      -4.982426     -7.110227      2.689548
  C      -6.020273     -6.626135      3.693087
  N      -6.020310     -5.164316      3.689775
  Mo     -4.183944     -4.416587      3.940189
  N      -3.081445     -5.281634      5.426194
  C      -2.133562     -6.243135      4.874736
  C      -2.913527     -7.223831      4.014558
  H      -1.599465     -6.813729      5.647002
  H      -1.342606     -5.757850      4.264347
  H      -3.625483     -7.764059      4.653813
  H      -2.262690     -7.961339      3.508896
  H      -7.004552     -7.040282      3.432180
  H      -5.771985     -7.039518      4.691173
  H      -5.282484     -6.798429      1.679988
  H      -4.868492     -8.209692      2.695573
  H      -2.720595     -4.632265      0.336355
  H      -4.380867     -5.041280      0.750347
  H      -1.839526     -6.025134      2.139958
  H      -2.906328     -7.021077      1.104493
  C       1.408247     -1.846975      2.439079
  N       0.246751     -1.011633      2.724037
  C      -0.663410     -1.602777      3.710153
  C      -1.470037     -2.802880      3.210038
  C      -2.515598     -2.626008      2.072926
  C      -1.800073     -2.516519      0.709174
  C      -2.713803     -2.182734     -0.476300
  C      -3.556134     -0.935918     -0.203528
  C      -4.307433     -1.081616      1.119084
  C      -3.332521     -1.331566      2.266012
  C     -10.276088     -5.886890      6.053371
  N      -8.920928     -6.353474      5.782108
  C      -7.887469     -5.355598      6.082104
  C      -7.820835     -4.177248      5.111986
  C      -7.326075     -4.439833      3.665041
  C      -8.397100     -5.202806      2.855108
  C      -8.036822     -5.415721      1.378790
  C      -7.396165     -4.162019      0.745623
  C      -7.737978     -2.926249      1.572995
  C      -7.124267     -3.052802      2.970205
  C      -3.496652     -0.722560      9.056690
  N      -3.314227     -1.623365      7.928833
  C      -2.307252     -2.656389      8.172316
  C      -2.150628     -3.562369      6.941904
  C      -2.974318     -4.886474      6.867831
  C      -2.263069     -5.992889      7.692349
  C      -2.496929     -5.941410      9.207032
  C      -4.005507     -5.965340      9.564197
  C      -4.873921     -5.889438      8.305037
  C      -4.417295     -4.721413      7.436181
  H       1.933422     -2.204303      3.351322
  H       2.124346     -1.284229      1.824521
  H       1.105618     -2.734197      1.863517
  H       0.569034     -0.109745      3.077440
  H      -0.109765     -1.941739      4.615925
  H      -1.351770     -0.814045      4.046848
  H      -0.795293     -3.629985      2.927755
  H      -2.029471     -3.180139      4.087263
  H      -1.207247     -3.425213      0.511841
  H      -1.062954     -1.706541      0.831356
  H      -2.102641     -2.044079     -1.383023
  H      -3.397049     -3.020787     -0.691283
  H      -4.252140     -0.754404     -1.038331
  H      -2.894343     -0.052983     -0.145709
  H      -4.915539     -0.185311      1.321519
  H      -5.008481     -1.931435      1.054911
  H      -3.839925     -1.385356      3.238354
  H      -2.629163     -0.482940      2.317264
  H     -10.401115     -5.447589      7.066930
  H     -10.564939     -5.116935      5.322907
  H     -10.981677     -6.722578      5.947775
  H      -8.741030     -7.181057      6.352262
  H      -8.018851     -4.935655      7.105377
  H      -6.916087     -5.869297      6.085745
  H      -7.116265     -3.450900      5.550585
  H      -8.796293     -3.662387      5.069538
  H      -8.666397     -6.144737      3.348860
  H      -9.311064     -4.589310      2.917211
  H      -8.958241     -5.683378      0.836627
  H      -7.363963     -6.279501      1.267736
  H      -7.717265     -4.046310     -0.300743
  H      -6.297964     -4.262693      0.728450
  H      -8.833425     -2.808660      1.632458
  H      -7.357231     -2.011136      1.093799
  H      -6.043017     -2.875642      2.875453
  H      -7.513749     -2.253803      3.621094
  H      -3.918149     -1.282164      9.906805
  H      -4.209100      0.070506      8.790726
  H      -2.556000     -0.246123      9.407841
  H      -3.058103     -1.096676      7.090409
  H      -2.641389     -3.227944      9.052328
  H      -1.323535     -2.218582      8.452938
  H      -2.438880     -2.961787      6.068033
  H      -1.089565     -3.821661      6.799450
  H      -1.182245     -5.976324      7.483654
  H      -2.631968     -6.971755      7.345589
  H      -1.985565     -6.805670      9.658239
  H      -2.009514     -5.057012      9.640773
  H      -4.250325     -6.861846     10.154136
  H      -4.251243     -5.099510     10.200792
  H      -5.932794     -5.764056      8.578963
  H      -4.813182     -6.835833      7.740627
  H      -4.480286     -3.801115      8.038340
  H      -5.101894     -4.569518      6.594029
  N      -4.593880     -2.685919      4.970906
  H      -5.305227     -2.019549      4.665984
  H      -4.493920     -2.578230      5.982399
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.900636491591
  N      -3.433238     -3.806051      2.185892
  C      -3.371274     -4.876530      1.189077
  C      -2.871469     -6.164463      1.819004
  N      -3.680996     -6.454951      3.022626
  C      -4.972508     -7.108053      2.704455
  C      -6.011883     -6.622570      3.705974
  N      -6.016371     -5.160892      3.698615
  Mo     -4.182878     -4.405862      3.943022
  N      -3.075546     -5.267574      5.429205
  C      -2.124657     -6.227698      4.882334
  C      -2.901150     -7.214528      4.026483
  H      -1.586994     -6.791397      5.656952
  H      -1.336434     -5.741726      4.268966
  H      -3.610385     -7.756262      4.667474
  H      -2.248564     -7.950604      3.521009
  H      -6.994924     -7.039793      3.444967
  H      -5.762995     -7.031882      4.705736
  H      -5.273076     -6.800765      1.693664
  H      -4.856975     -8.207314      2.714579
  H      -2.719885     -4.634674      0.340112
  H      -4.378278     -5.045605      0.759351
  H      -1.832541     -6.017671      2.148950
  H      -2.896793     -7.020967      1.117994
  C       1.416932     -1.858757      2.397666
  N       0.262086     -1.014881      2.683904
  C      -0.643975     -1.593258      3.681342
  C      -1.459663     -2.794244      3.197873
  C      -2.511267     -2.622945      2.065611
  C      -1.803633     -2.519689      0.697412
  C      -2.724565     -2.192539     -0.484210
  C      -3.563926     -0.943451     -0.212772
  C      -4.307781     -1.082280      1.114679
  C      -3.326406     -1.327183      2.257212
  C     -10.276138     -5.890137      6.061034
  N      -8.921333     -6.355532      5.786551
  C      -7.887421     -5.359151      6.088988
  C      -7.819904     -4.180028      5.120155
  C      -7.324049     -4.440331      3.673464
  C      -8.391424     -5.205414      2.861600
  C      -8.028042     -5.414315      1.385633
  C      -7.391603     -4.156970      0.755466
  C      -7.739230     -2.923942      1.584583
  C      -7.125663     -3.051325      2.981654
  C      -3.508489     -0.731642      9.083598
  N      -3.309771     -1.613919      7.944047
  C      -2.309515     -2.653296      8.186446
  C      -2.152312     -3.552863      6.951440
  C      -2.976650     -4.876173      6.872582
  C      -2.270549     -5.983865      7.700722
  C      -2.534937     -5.951136      9.210961
  C      -4.049939     -6.006211      9.536023
  C      -4.893660     -5.902752      8.261710
  C      -4.422268     -4.713205      7.431813
  H       1.948214     -2.209371      3.308940
  H       2.130461     -1.306268      1.770994
  H       1.104559     -2.750319      1.834248
  H       0.591578     -0.111790      3.027411
  H      -0.085126     -1.927237      4.585856
  H      -1.325692     -0.798188      4.016543
  H      -0.790302     -3.626783      2.919042
  H      -2.014724     -3.159036      4.082512
  H      -1.210011     -3.428052      0.501440
  H      -1.067071     -1.708064      0.811466
  H      -2.119202     -2.059572     -1.395621
  H      -3.409871     -3.031239     -0.690015
  H      -4.264209     -0.764481     -1.044492
  H      -2.900362     -0.061397     -0.162574
  H      -4.915164     -0.185345      1.316194
  H      -5.008517     -1.932755      1.058752
  H      -3.828134     -1.376042      3.232662
  H      -2.622417     -0.478719      2.300363
  H     -10.400606     -5.456636      7.077122
  H     -10.565162     -5.115875      5.335270
  H     -10.982099     -6.724853      5.950726
  H      -8.740958     -7.185683      6.352767
  H      -8.019105     -4.940298      7.112690
  H      -6.916671     -5.873763      6.093775
  H      -7.116918     -3.452634      5.559501
  H      -8.795732     -3.665873      5.077251
  H      -8.659088     -6.149025      3.353091
  H      -9.307810     -4.595532      2.923794
  H      -8.947416     -5.685112      0.841624
  H      -7.351393     -6.275075      1.274182
  H      -7.711982     -4.040812     -0.291030
  H      -6.292995     -4.253215      0.739495
  H      -8.835172     -2.811178      1.643668
  H      -7.362251     -2.006209      1.107618
  H      -6.044829     -2.870727      2.887026
  H      -7.516328     -2.254506      3.634379
  H      -3.942515     -1.305015      9.918109
  H      -4.217140      0.065808      8.820615
  H      -2.573533     -0.260892      9.456824
  H      -3.041245     -1.074072      7.118131
  H      -2.653706     -3.228755      9.060017
  H      -1.325166     -2.223844      8.477271
  H      -2.439624     -2.948823      6.079562
  H      -1.091713     -3.813206      6.807767
  H      -1.186285     -5.956535      7.512097
  H      -2.623633     -6.963176      7.339315
  H      -2.017562     -6.811129      9.663402
  H      -2.072668     -5.063240      9.664538
  H      -4.294083     -6.923244     10.093846
  H      -4.319548     -5.163264     10.193128
  H      -5.958165     -5.787912      8.517105
  H      -4.817773     -6.834063      7.674524
  H      -4.483598     -3.810557      8.060345
  H      -5.098150     -4.530564      6.588767
  N      -4.575690     -2.670924      4.972124
  H      -5.285351     -2.002983      4.666099
  H      -4.471425     -2.558928      5.982716
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.900802592969
  N      -3.433994     -3.802681      2.190525
  C      -3.371530     -4.876500      1.197086
  C      -2.866943     -6.161333      1.829253
  N      -3.674141     -6.451309      3.034074
  C      -4.964925     -7.107223      2.718097
  C      -6.006677     -6.621569      3.717242
  N      -6.015185     -5.159917      3.707602
  Mo     -4.185338     -4.398170      3.948489
  N      -3.073250     -5.256851      5.434237
  C      -2.118731     -6.213762      4.889779
  C      -2.891355     -7.206992      4.038081
  H      -1.575277     -6.770163      5.665495
  H      -1.335025     -5.725612      4.272378
  H      -3.597645     -7.750459      4.680912
  H      -2.236725     -7.941349      3.532751
  H      -6.988110     -7.041659      3.454633
  H      -5.758400     -7.028157      4.718330
  H      -5.265640     -6.803349      1.706302
  H      -4.847931     -8.206320      2.731010
  H      -2.723354     -4.635262      0.345630
  H      -4.379365     -5.049125      0.770905
  H      -1.828200     -6.010171      2.157731
  H      -2.889945     -7.019538      1.130244
  C       1.422355     -1.872273      2.361765
  N       0.274526     -1.020406      2.652061
  C      -0.627093     -1.588475      3.659297
  C      -1.452583     -2.788800      3.190343
  C      -2.510286     -2.620594      2.063573
  C      -1.810346     -2.520516      0.691190
  C      -2.738218     -2.197101     -0.485978
  C      -3.575000     -0.946515     -0.213293
  C      -4.311250     -1.081391      1.118763
  C      -3.323169     -1.323567      2.256215
  C     -10.277836     -5.897818      6.060199
  N      -8.920759     -6.357960      5.788640
  C      -7.890936     -5.358539      6.094126
  C      -7.822998     -4.180662      5.124167
  C      -7.323698     -4.441538      3.679004
  C      -8.387932     -5.206770      2.863674
  C      -8.019179     -5.413848      1.388885
  C      -7.381834     -4.155172      0.762167
  C      -7.733887     -2.923063      1.590868
  C      -7.124502     -3.051428      2.989604
  C      -3.513729     -0.732905      9.093806
  N      -3.301089     -1.603946      7.948148
  C      -2.305964     -2.647444      8.193193
  C      -2.149821     -3.546192      6.957779
  C      -2.977882     -4.867260      6.878137
  C      -2.275645     -5.976231      7.709163
  C      -2.565650     -5.959154      9.214878
  C      -4.084828     -6.047038      9.511488
  C      -4.907879     -5.913001      8.226126
  C      -4.423742     -4.703162      7.433818
  H       1.960281     -2.218615      3.270769
  H       2.132834     -1.328712      1.723947
  H       1.099603     -2.766546      1.808658
  H       0.611282     -0.117236      2.988181
  H      -0.062802     -1.919980      4.561438
  H      -1.301969     -0.787782      3.995019
  H      -0.789100     -3.626544      2.913261
  H      -2.003083     -3.141768      4.081944
  H      -1.216083     -3.428215      0.494350
  H      -1.074328     -1.707606      0.799260
  H      -2.138253     -2.067462     -1.401421
  H      -3.425316     -3.036017     -0.684952
  H      -4.279745     -0.768803     -1.041479
  H      -2.910068     -0.065162     -0.169025
  H      -4.917614     -0.184057      1.321438
  H      -5.011873     -1.932351      1.069295
  H      -3.819109     -1.369042      3.234679
  H      -2.618274     -0.475614      2.292451
  H     -10.406988     -5.467644      7.077112
  H     -10.567163     -5.122406      5.335801
  H     -10.980774     -6.734421      5.945098
  H      -8.738692     -7.188457      6.353813
  H      -8.027511     -4.938696      7.116842
  H      -6.919031     -5.870622      6.103984
  H      -7.122761     -3.450655      5.563674
  H      -8.799794     -3.668521      5.078234
  H      -8.657028     -6.150976      3.353221
  H      -9.305248     -4.598020      2.923511
  H      -8.936230     -5.685277      0.841312
  H      -7.341124     -6.273731      1.279088
  H      -7.698485     -4.038645     -0.285409
  H      -6.283053     -4.250067      0.750448
  H      -8.830147     -2.811725      1.646535
  H      -7.356598     -2.004420      1.115991
  H      -6.043453     -2.869685      2.897957
  H      -7.516664     -2.255693      3.642618
  H      -3.958276     -1.314564      9.916899
  H      -4.219105      0.067273      8.830209
  H      -2.583880     -0.265727      9.483873
  H      -3.021491     -1.055788      7.131455
  H      -2.657491     -3.222581      9.063979
  H      -1.320857     -2.223776      8.489614
  H      -2.433924     -2.941370      6.085482
  H      -1.090133     -3.810640      6.814603
  H      -1.188777     -5.939196      7.538091
  H      -2.614317     -6.956059      7.335780
  H      -2.039525     -6.812453      9.669875
  H      -2.129581     -5.066044      9.683815
  H      -4.324744     -6.985352     10.034727
  H      -4.377522     -5.230212     10.191135
  H      -5.976569     -5.807270      8.466752
  H      -4.819680     -6.827833      7.615317
  H      -4.479192     -3.819064      8.088921
  H      -5.094296     -4.488930      6.593831
  N      -4.559573     -2.659340      4.976271
  H      -5.266923     -1.989397      4.668774
  H      -4.457223     -2.546514      5.986962
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.900971363468
  N      -3.436382     -3.799591      2.197289
  C      -3.373814     -4.875278      1.206148
  C      -2.865482     -6.157965      1.839527
  N      -3.671555     -6.448197      3.044270
  C      -4.961371     -7.106037      2.728412
  C      -6.006300     -6.620810      3.724575
  N      -6.017721     -5.159402      3.714217
  Mo     -4.191680     -4.392663      3.954688
  N      -3.076674     -5.248642      5.440510
  C      -2.118631     -6.201550      4.897207
  C      -2.887434     -7.200606      4.049085
  H      -1.568734     -6.750941      5.673289
  H      -1.340037     -5.710683      4.275550
  H      -3.591722     -7.745054      4.693324
  H      -2.230808     -7.933753      3.544634
  H      -6.986164     -7.042883      3.459047
  H      -5.760079     -7.025967      4.726651
  H      -5.261146     -6.804373      1.715665
  H      -4.843549     -8.205030      2.743090
  H      -2.728277     -4.634292      0.352734
  H      -4.382293     -5.050582      0.782844
  H      -1.827079     -6.003483      2.167341
  H      -2.886191     -7.016930      1.141394
  C       1.426514     -1.890102      2.335091
  N       0.286125     -1.029993      2.629788
  C      -0.612358     -1.588810      3.644844
  C      -1.448008     -2.787122      3.188003
  C      -2.510196     -2.619476      2.065807
  C      -1.815868     -2.521952      0.690281
  C      -2.748381     -2.199694     -0.483446
  C      -3.581418     -0.946865     -0.209533
  C      -4.311931     -1.077997      1.125986
  C      -3.319092     -1.320075      2.259412
  C     -10.277631     -5.918100      6.050528
  N      -8.915973     -6.367496      5.784720
  C      -7.894914     -5.361218      6.096000
  C      -7.829814     -4.183276      5.126481
  C      -7.326481     -4.442747      3.682654
  C      -8.387490     -5.207979      2.863606
  C      -8.013942     -5.412138      1.389715
  C      -7.376212     -4.151640      0.767156
  C      -7.732382     -2.921066      1.596414
  C      -7.126863     -3.051080      2.996660
  C      -3.507376     -0.724738      9.095425
  N      -3.291117     -1.592022      7.947533
  C      -2.296988     -2.636513      8.192148
  C      -2.147937     -3.538459      6.958542
  C      -2.980228     -4.857608      6.883359
  C      -2.278699     -5.966032      7.717287
  C      -2.589739     -5.960566      9.218698
  C      -4.110880     -6.084611      9.490355
  C      -4.917443     -5.920894      8.197722
  C      -4.424316     -4.692042      7.440453
  H       1.969794     -2.234419      3.241647
  H       2.134852     -1.354730      1.688112
  H       1.093344     -2.785542      1.790253
  H       0.630412     -0.127686      2.960426
  H      -0.043895     -1.919537      4.544721
  H      -1.280317     -0.782643      3.981335
  H      -0.790841     -3.630234      2.912455
  H      -1.995122     -3.128847      4.085432
  H      -1.222166     -3.429688      0.492292
  H      -1.079373     -1.709029      0.794348
  H      -2.152151     -2.073021     -1.401709
  H      -3.437901     -3.037733     -0.677685
  H      -4.289378     -0.769046     -1.034894
  H      -2.914286     -0.067005     -0.169668
  H      -4.915922     -0.179393      1.329893
  H      -5.013739     -1.928050      1.081114
  H      -3.810530     -1.362019      3.240110
  H      -2.611980     -0.473865      2.290167
  H     -10.415415     -5.492171      7.068059
  H     -10.568649     -5.142514      5.327051
  H     -10.973867     -6.759320      5.928870
  H      -8.730103     -7.197834      6.348807
  H      -8.039544     -4.942260      7.118021
  H      -6.919705     -5.866560      6.111140
  H      -7.133810     -3.449891      5.567002
  H      -8.808755     -3.675481      5.078097
  H      -8.656744     -6.153420      3.350679
  H      -9.305929     -4.600822      2.921870
  H      -8.928835     -5.683917      0.838795
  H      -7.334347     -6.270906      1.280668
  H      -7.689544     -4.034009     -0.281253
  H      -6.277341     -4.245139      0.759233
  H      -8.828898     -2.811112      1.649014
  H      -7.354869     -2.001345      1.123972
  H      -6.045626     -2.867923      2.908450
  H      -7.521090     -2.257113      3.650398
  H      -3.953906     -1.309367      9.915144
  H      -4.212518      0.075873      8.832559
  H      -2.579279     -0.257988      9.490020
  H      -3.008421     -1.040430      7.134278
  H      -2.647527     -3.208597      9.065137
  H      -1.310040     -2.214841      8.484942
  H      -2.431856     -2.934857      6.085493
  H      -1.089790     -3.807560      6.812547
  H      -1.190065     -5.918970      7.560735
  H      -2.603381     -6.947275      7.335584
  H      -2.051389     -6.803580      9.678464
  H      -2.181917     -5.059689      9.697938
  H      -4.341776     -7.044079      9.978055
  H      -4.427068     -5.296642     10.192965
  H      -5.989308     -5.824614      8.426919
  H      -4.817857     -6.818817      7.564120
  H      -4.471265     -3.826864      8.121068
  H      -5.092971     -4.447513      6.606961
  N      -4.546180     -2.649682      4.981189
  H      -5.246731     -1.973931      4.670056
  H      -4.446316     -2.535579      5.992026
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.901140471873
  N      -3.441352     -3.796497      2.204760
  C      -3.378459     -4.873231      1.215129
  C      -2.865798     -6.154121      1.848535
  N      -3.671032     -6.445730      3.052721
  C      -4.959706     -7.105472      2.736312
  C      -6.007877     -6.621762      3.729823
  N      -6.022001     -5.160647      3.719982
  Mo     -4.200204     -4.389065      3.961414
  N      -3.083191     -5.243064      5.447648
  C      -2.121277     -6.190703      4.903840
  C      -2.885937     -7.195178      4.058454
  H      -1.564077     -6.733440      5.679387
  H      -1.348457     -5.696066      4.277959
  H      -3.588532     -7.740830      4.703590
  H      -2.226981     -7.926870      3.554972
  H      -6.986122     -7.045558      3.460926
  H      -5.764036     -7.026489      4.732502
  H      -5.258664     -6.805142      1.722898
  H      -4.840968     -8.204385      2.751729
  H      -2.736193     -4.631612      0.359510
  H      -4.387652     -5.051576      0.795047
  H      -1.827792     -5.996328      2.175852
  H      -2.883893     -7.013237      1.150481
  C       1.427927     -1.904032      2.317318
  N       0.293481     -1.038130      2.617471
  C      -0.602198     -1.591628      3.637728
  C      -1.446811     -2.787347      3.189426
  C      -2.512486     -2.618607      2.071005
  C      -1.822536     -2.522227      0.693000
  C      -2.758798     -2.200056     -0.477699
  C      -3.588487     -0.945324     -0.202215
  C      -4.314093     -1.073690      1.136220
  C      -3.317239     -1.316771      2.266020
  C     -10.276954     -5.942207      6.038073
  N      -8.909684     -6.378247      5.779680
  C      -7.899896     -5.362628      6.096555
  C      -7.839026     -4.185603      5.126176
  C      -7.330547     -4.444919      3.684088
  C      -8.388137     -5.210110      2.860882
  C      -8.008946     -5.412482      1.388209
  C      -7.369493     -4.150978      0.769499
  C      -7.729552     -2.921186      1.598259
  C      -7.129061     -3.052311      3.000563
  C      -3.490849     -0.713953      9.087205
  N      -3.273347     -1.582228      7.940157
  C      -2.278958     -2.626284      8.186133
  C      -2.139257     -3.535317      6.957299
  C      -2.981159     -4.849321      6.888615
  C      -2.283125     -5.959209      7.725605
  C      -2.612483     -5.960440      9.222885
  C      -4.134165     -6.117275      9.471655
  C      -4.926646     -5.920199      8.174796
  C      -4.421278     -4.675983      7.450607
  H       1.976283     -2.247847      3.220991
  H       2.133787     -1.374199      1.663152
  H       1.086166     -2.799663      1.778243
  H       0.643522     -0.137134      2.945531
  H      -0.030149     -1.923536      4.534963
  H      -1.264372     -0.781634      3.976533
  H      -0.795458     -3.635165      2.914813
  H      -1.991071     -3.119180      4.091773
  H      -1.229434     -3.429938      0.493340
  H      -1.085574     -1.709473      0.794446
  H      -2.165569     -2.075480     -1.398182
  H      -3.450478     -3.037152     -0.668453
  H      -4.299205     -0.767057     -1.025079
  H      -2.919411     -0.066811     -0.165820
  H      -4.915566     -0.173777      1.341707
  H      -5.017351     -1.922624      1.094753
  H      -3.804701     -1.355827      3.248593
  H      -2.607721     -0.472521      2.292277
  H     -10.425265     -5.520195      7.055746
  H     -10.570497     -5.167525      5.314664
  H     -10.964616     -6.789463      5.909791
  H      -8.718725     -7.207416      6.343700
  H      -8.054353     -4.943889      7.117290
  H      -6.920305     -5.858898      6.118083
  H      -7.148082     -3.447746      5.567259
  H      -8.820657     -3.683355      5.074389
  H      -8.658009     -6.156430      3.345904
  H      -9.307423     -4.604032      2.916541
  H      -8.921549     -5.684189      0.833509
  H      -7.328406     -6.270744      1.280824
  H      -7.678545     -4.032676     -0.280080
  H      -6.270563     -4.243802      0.766347
  H      -8.826286     -2.811716      1.646861
  H      -7.350710     -2.001008      1.127855
  H      -6.047455     -2.868609      2.916533
  H      -7.525373     -2.259427      3.654189
  H      -3.937612     -1.298248      9.906875
  H      -4.196372      0.085949      8.823163
  H      -2.563667     -0.245899      9.482329
  H      -2.988818     -1.030232      7.127754
  H      -2.625545     -3.192291      9.064486
  H      -1.289674     -2.204820      8.470969
  H      -2.419367     -2.933840      6.081750
  H      -1.083516     -3.813561      6.810695
  H      -1.192999     -5.906612      7.581808
  H      -2.598389     -6.941194      7.338216
  H      -2.062763     -6.791809      9.690304
  H      -2.231507     -5.050982      9.707905
  H      -4.356157     -7.096978      9.921863
  H      -4.470655     -5.360050     10.198091
  H      -6.000569     -5.828238      8.394985
  H      -4.820957     -6.801230      7.518893
  H      -4.453729     -3.829741      8.155457
  H      -5.089199     -4.399195      6.626389
  N      -4.535821     -2.641921      4.985175
  H      -5.231869     -1.962439      4.671515
  H      -4.439675     -2.527085      5.996304
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.901333329066
  N      -3.449052     -3.793618      2.212629
  C      -3.387470     -4.870127      1.223502
  C      -2.870470     -6.150408      1.855101
  N      -3.674419     -6.444511      3.058479
  C      -4.961833     -7.105788      2.741644
  C      -6.012542     -6.624144      3.733216
  N      -6.028400     -5.163625      3.724620
  Mo     -4.211078     -4.388360      3.968504
  N      -3.094458     -5.241373      5.455576
  C      -2.128015     -6.181529      4.908964
  C      -2.888412     -7.190943      4.065176
  H      -1.562392     -6.718299      5.682664
  H      -1.361969     -5.681691      4.278882
  H      -3.589507     -7.737838      4.710865
  H      -2.226714     -7.921050      3.563075
  H      -6.989423     -7.049252      3.461499
  H      -5.770918     -7.029099      4.736184
  H      -5.260657     -6.805967      1.728043
  H      -4.842614     -8.204685      2.756860
  H      -2.749657     -4.627553      0.364932
  H      -4.397877     -5.051137      0.807861
  H      -1.832540     -5.990322      2.181238
  H      -2.886786     -7.008583      1.155801
  C       1.426820     -1.919707      2.307764
  N       0.297534     -1.049740      2.614875
  C      -0.595458     -1.601148      3.638291
  C      -1.448850     -2.793049      3.194998
  C      -2.516171     -2.619522      2.079422
  C      -1.827669     -2.523163      0.700272
  C      -2.764374     -2.196461     -0.468789
  C      -3.588788     -0.938737     -0.191228
  C      -4.312210     -1.065106      1.148530
  C      -3.314012     -1.313507      2.276042
  C     -10.276065     -5.975086      6.016276
  N      -8.902127     -6.394889      5.767635
  C      -7.906352     -5.368824      6.094077
  C      -7.850358     -4.190532      5.125517
  C      -7.335895     -4.447769      3.684916
  C      -8.391147     -5.211555      2.857452
  C      -8.007988     -5.411319      1.385469
  C      -7.366196     -4.149003      0.771223
  C      -7.728077     -2.920323      1.600817
  C      -7.131780     -3.054004      3.004719
  C      -3.471708     -0.699152      9.068935
  N      -3.257935     -1.574491      7.926235
  C      -2.257666     -2.613103      8.172692
  C      -2.128899     -3.533595      6.952058
  C      -2.981922     -4.841850      6.892408
  C      -2.285352     -5.952368      7.732707
  C      -2.626303     -5.952063      9.226971
  C      -4.145964     -6.141438      9.460005
  C      -4.931822     -5.912647      8.164109
  C      -4.416083     -4.658666      7.463257
  H       1.980263     -2.264446      3.207920
  H       2.129727     -1.393311      1.647785
  H       1.077372     -2.814549      1.772492
  H       0.652287     -0.150607      2.942743
  H      -0.020239     -1.936578      4.532227
  H      -1.252545     -0.788689      3.981185
  H      -0.803449     -3.645214      2.920286
  H      -1.991011     -3.116588      4.101415
  H      -1.237344     -3.432068      0.498118
  H      -1.088416     -1.712674      0.802088
  H      -2.171723     -2.073231     -1.389784
  H      -3.459450     -3.030695     -0.659434
  H      -4.300444     -0.757617     -1.012586
  H      -2.916373     -0.062835     -0.155726
  H      -4.908897     -0.162533      1.356088
  H      -5.019160     -1.910732      1.107542
  H      -3.799303     -1.349769      3.259453
  H      -2.599976     -0.473138      2.299949
  H     -10.437972     -5.559504      7.034464
  H     -10.571544     -5.200373      5.293773
  H     -10.953247     -6.829146      5.878094
  H      -8.705772     -7.223463      6.330531
  H      -8.073012     -4.953272      7.114226
  H      -6.921523     -5.853818      6.121611
  H      -7.164817     -3.449151      5.568985
  H      -8.834914     -3.694514      5.070773
  H      -8.660934     -6.159173      3.339933
  H      -9.310790     -4.606052      2.911747
  H      -8.919141     -5.681431      0.827730
  H      -7.327483     -6.269619      1.278273
  H      -7.671650     -4.028804     -0.279129
  H      -6.267440     -4.242366      0.771968
  H      -8.824800     -2.810034      1.646281
  H      -7.347066     -1.999929      1.132722
  H      -6.049683     -2.870777      2.924675
  H      -7.529574     -2.262415      3.658804
  H      -3.912213     -1.279357      9.894597
  H      -4.180985      0.096810      8.803229
  H      -2.544088     -0.225404      9.455867
  H      -2.977029     -1.025281      7.110646
  H      -2.591615     -3.170404      9.061375
  H      -1.266400     -2.185738      8.440986
  H      -2.403094     -2.936152      6.072038
  H      -1.075795     -3.822677      6.807190
  H      -1.194412     -5.896086      7.597300
  H      -2.594523     -6.935914      7.344565
  H      -2.062530     -6.766925      9.706457
  H      -2.272132     -5.030169      9.708665
  H      -4.355359     -7.140210      9.872828
  H      -4.498536     -5.416462     10.211064
  H      -6.006024     -5.820724      8.381644
  H      -4.826851     -6.779320      7.489293
  H      -4.430989     -3.827413      8.185867
  H      -5.086240     -4.355512      6.649761
  N      -4.529004     -2.637501      4.989703
  H      -5.216322     -1.950371      4.672809
  H      -4.431785     -2.519604      6.000526
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.901556561828
  N      -3.456481     -3.789581      2.217055
  C      -3.398727     -4.865641      1.228051
  C      -2.876535     -6.145888      1.856523
  N      -3.677747     -6.442485      3.060425
  C      -4.964151     -7.105741      2.745401
  C      -6.015116     -6.625725      3.736945
  N      -6.031365     -5.165712      3.728983
  Mo     -4.218142     -4.388025      3.974030
  N      -3.105340     -5.240785      5.463458
  C      -2.133466     -6.172010      4.911950
  C      -2.889880     -7.185215      4.068230
  H      -1.560119     -6.705079      5.682794
  H      -1.373748     -5.666014      4.279095
  H      -3.589679     -7.733135      4.714375
  H      -2.225233     -7.913873      3.568029
  H      -6.991613     -7.051665      3.465168
  H      -5.773985     -7.030685      4.739928
  H      -5.264909     -6.806718      1.732127
  H      -4.844433     -8.204637      2.760476
  H      -2.767571     -4.622309      0.364773
  H      -4.411304     -5.049641      0.819405
  H      -1.837936     -5.984349      2.179540
  H      -2.892896     -7.002788      1.155571
  C       1.427215     -1.934382      2.303164
  N       0.302142     -1.062062      2.618597
  C      -0.589056     -1.615132      3.642240
  C      -1.450647     -2.801975      3.199391
  C      -2.518986     -2.620825      2.086142
  C      -1.831236     -2.524226      0.706092
  C      -2.767872     -2.191316     -0.461355
  C      -3.587104     -0.930777     -0.181211
  C      -4.308313     -1.055321      1.159994
  C      -3.308676     -1.309987      2.284855
  C     -10.268603     -6.003067      6.003555
  N      -8.889126     -6.408707      5.762983
  C      -7.906021     -5.372722      6.095094
  C      -7.855436     -4.193144      5.127844
  C      -7.337346     -4.449040      3.687581
  C      -8.391937     -5.211802      2.857940
  C      -8.007835     -5.410233      1.385914
  C      -7.364704     -4.147651      0.773806
  C      -7.726061     -2.919473      1.604323
  C      -7.131376     -3.054759      3.008797
  C      -3.466243     -0.682640      9.042015
  N      -3.256336     -1.572216      7.909063
  C      -2.243833     -2.598521      8.159609
  C      -2.119060     -3.533592      6.950743
  C      -2.982600     -4.836546      6.895700
  C      -2.288635     -5.949806      7.738100
  C      -2.641275     -5.946200      9.229197
  C      -4.157487     -6.169283      9.446914
  C      -4.939401     -5.905817      8.154923
  C      -4.412217     -4.645056      7.473521
  H       1.984758     -2.282649      3.199381
  H       2.127639     -1.408697      1.640055
  H       1.071417     -2.826874      1.768233
  H       0.660451     -0.165564      2.949606
  H      -0.011598     -1.956719      4.532416
  H      -1.242038     -0.801834      3.991061
  H      -0.810989     -3.657763      2.922943
  H      -1.991093     -3.120021      4.109021
  H      -1.245393     -3.435301      0.500662
  H      -1.088625     -1.717085      0.808973
  H      -2.175287     -2.068715     -1.382465
  H      -3.466475     -3.022337     -0.653006
  H      -4.299891     -0.747001     -1.000965
  H      -2.911658     -0.057266     -0.146602
  H      -4.899079     -0.149436      1.370042
  H      -5.020035     -1.896925      1.119372
  H      -3.791564     -1.343081      3.269273
  H      -2.589298     -0.474232      2.306130
  H     -10.441565     -5.591316      7.021442
  H     -10.566502     -5.229787      5.280556
  H     -10.936425     -6.863432      5.859112
  H      -8.686946     -7.235356      6.326642
  H      -8.082206     -4.959958      7.114771
  H      -6.916352     -5.847173      6.125914
  H      -7.173232     -3.449767      5.573042
  H      -8.842200     -3.701932      5.071563
  H      -8.659676     -6.160543      3.339298
  H      -9.311712     -4.606686      2.912080
  H      -8.918842     -5.678795      0.827256
  H      -7.327849     -6.268914      1.278190
  H      -7.668879     -4.026024     -0.276710
  H      -6.266120     -4.241820      0.775906
  H      -8.822623     -2.807617      1.648783
  H      -7.343122     -1.999482      1.136981
  H      -6.048895     -2.872475      2.930757
  H      -7.529732     -2.263850      3.663216
  H      -3.895999     -1.254323      9.878973
  H      -4.182717      0.104972      8.770953
  H      -2.538605     -0.197489      9.414205
  H      -2.982421     -1.029842      7.086258
  H      -2.559379     -3.145279      9.061441
  H      -1.253411     -2.157197      8.407488
  H      -2.381257     -2.941263      6.063714
  H      -1.067495     -3.833136      6.815745
  H      -1.196890     -5.890726      7.611293
  H      -2.593441     -6.934012      7.348050
  H      -2.062799     -6.741136      9.724301
  H      -2.316251     -5.009944      9.703499
  H      -4.351916     -7.187755      9.816958
  H      -4.525100     -5.481934     10.225464
  H      -6.013090     -5.809989      8.372590
  H      -4.840349     -6.759060      7.462219
  H      -4.411936     -3.825392      8.208903
  H      -5.083389     -4.321511      6.668654
  N      -4.523244     -2.633599      4.991021
  H      -5.204775     -1.941787      4.671707
  H      -4.431445     -2.515447      6.002372
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.901766986794
  N      -3.462172     -3.785826      2.219058
  C      -3.408526     -4.861501      1.230139
  C      -2.881599     -6.141709      1.855603
  N      -3.680158     -6.440376      3.060569
  C      -4.965442     -7.106410      2.747879
  C      -6.016201     -6.627386      3.740236
  N      -6.032466     -5.167236      3.732038
  Mo     -4.222187     -4.388827      3.978223
  N      -3.115873     -5.241247      5.471751
  C      -2.138063     -6.163951      4.914528
  C      -2.890278     -7.179611      4.069664
  H      -1.558987     -6.695552      5.682345
  H      -1.383366     -5.651778      4.280776
  H      -3.589078     -7.728456      4.716038
  H      -2.222629     -7.906897      3.571560
  H      -6.992616     -7.054171      3.469933
  H      -5.774650     -7.031776      4.743283
  H      -5.268434     -6.808919      1.734845
  H      -4.844545     -8.205186      2.763586
  H      -2.783676     -4.617882      0.362347
  H      -4.423139     -5.048387      0.828305
  H      -1.842170     -5.979468      2.175383
  H      -2.898850     -6.997395      1.153132
  C       1.428289     -1.954028      2.299693
  N       0.308304     -1.077865      2.622462
  C      -0.582223     -1.631198      3.646223
  C      -1.451364     -2.812543      3.202464
  C      -2.519965     -2.622817      2.091038
  C      -1.831777     -2.525814      0.710699
  C      -2.766777     -2.184118     -0.455748
  C      -3.580549     -0.920722     -0.172305
  C      -4.300776     -1.044576      1.169620
  C      -3.300670     -1.306817      2.292372
  C     -10.262623     -6.022143      5.992030
  N      -8.879115     -6.418772      5.759907
  C      -7.905291     -5.375819      6.096432
  C      -7.857305     -4.194561      5.130900
  C      -7.337526     -4.449462      3.690600
  C      -8.393558     -5.210847      2.860741
  C      -8.011617     -5.408661      1.387975
  C      -7.368599     -4.145949      0.776121
  C      -7.727235     -2.918242      1.608499
  C      -7.131205     -3.054750      3.012316
  C      -3.470422     -0.666279      9.020716
  N      -3.272740     -1.573780      7.899250
  C      -2.239690     -2.580928      8.146238
  C      -2.118333     -3.528797      6.947797
  C      -2.984037     -4.831461      6.899512
  C      -2.286182     -5.943415      7.743304
  C      -2.649142     -5.936636      9.231474
  C      -4.159108     -6.201974      9.435299
  C      -4.941603     -5.908138      8.149698
  C      -4.410194     -4.639429      7.485567
  H       1.988032     -2.307311      3.192561
  H       2.128036     -1.429405      1.635057
  H       1.065871     -2.843251      1.763766
  H       0.671172     -0.184319      2.956342
  H      -0.003772     -1.978727      4.533459
  H      -1.231295     -0.816706      3.999708
  H      -0.816975     -3.671347      2.923457
  H      -1.991079     -3.127662      4.113996
  H      -1.252046     -3.439994      0.501585
  H      -1.084520     -1.723341      0.815963
  H      -2.173018     -2.061130     -1.376062
  H      -3.469208     -3.011094     -0.650638
  H      -4.293782     -0.733347     -0.990855
  H      -2.901955     -0.049748     -0.137096
  H      -4.885261     -0.135262      1.382514
  H      -5.017599     -1.881757      1.128029
  H      -3.781880     -1.336663      3.277553
  H      -2.575292     -0.476250      2.311980
  H     -10.444577     -5.611042      7.008590
  H     -10.560721     -5.251188      5.266654
  H     -10.923927     -6.886947      5.844076
  H      -8.673794     -7.243167      6.325838
  H      -8.088804     -4.965507      7.115769
  H      -6.912307     -5.842775      6.129220
  H      -7.176054     -3.451544      5.578168
  H      -8.844830     -3.705213      5.073739
  H      -8.658812     -6.160327      3.341936
  H      -9.312887     -4.605344      2.916088
  H      -8.923732     -5.675799      0.830491
  H      -7.332484     -6.267817      1.278730
  H      -7.674367     -4.022836     -0.273739
  H      -6.270252     -4.240921      0.776461
  H      -8.823541     -2.804694      1.654508
  H      -7.343279     -1.998732      1.140951
  H      -6.048636     -2.873196      2.934289
  H      -7.529476     -2.264429      3.667443
  H      -3.876936     -1.227448      9.876041
  H      -4.200864      0.108237      8.749328
  H      -2.541062     -0.164236      9.364951
  H      -3.017924     -1.040910      7.063917
  H      -2.526170     -3.119261      9.062745
  H      -1.252350     -2.118547      8.366704
  H      -2.376241     -2.942281      6.055496
  H      -1.066970     -3.831688      6.818319
  H      -1.194212     -5.876808      7.622766
  H      -2.583549     -6.929468      7.351990
  H      -2.051804     -6.706354      9.743689
  H      -2.359346     -4.983828      9.695462
  H      -4.330530     -7.239826      9.760712
  H      -4.543885     -5.557465     10.241636
  H      -6.014537     -5.811834      8.370188
  H      -4.847734     -6.748711      7.440812
  H      -4.400022     -3.829393      8.231191
  H      -5.084007     -4.302705      6.688293
  N      -4.517557     -2.630307      4.990952
  H      -5.188631     -1.931062      4.665301
  H      -4.436462     -2.513077      6.003464
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.901959541768
  N      -3.467567     -3.780561      2.217275
  C      -3.417357     -4.856340      1.228271
  C      -2.884559     -6.136165      1.850342
  N      -3.680573     -6.437384      3.056881
  C      -4.964633     -7.106955      2.746504
  C      -6.013991     -6.629828      3.740938
  N      -6.030151     -5.169063      3.733432
  Mo     -4.221839     -4.389742      3.980185
  N      -3.124362     -5.242883      5.479407
  C      -2.140570     -6.157805      4.915904
  C      -2.888466     -7.173775      4.067170
  H      -1.559056     -6.691431      5.680862
  H      -1.388212     -5.639275      4.284764
  H      -3.586749     -7.724541      4.712479
  H      -2.217379     -7.898967      3.570710
  H      -6.990957     -7.056990      3.473378
  H      -5.770640     -7.034205      4.743490
  H      -5.270492     -6.810565      1.733997
  H      -4.841494     -8.205491      2.762291
  H      -2.799448     -4.611816      0.355669
  H      -4.434032     -5.047165      0.833733
  H      -1.844344     -5.973001      2.167109
  H      -2.902744     -6.990809      1.146533
  C       1.428736     -1.962592      2.306264
  N       0.310591     -1.085688      2.633828
  C      -0.581389     -1.642835      3.654142
  C      -1.453379     -2.820023      3.204246
  C      -2.520918     -2.622899      2.092715
  C      -1.830979     -2.526727      0.712720
  C      -2.763603     -2.177915     -0.453852
  C      -3.573848     -0.912404     -0.168996
  C      -4.293999     -1.034768      1.173326
  C      -3.293827     -1.302216      2.294843
  C     -10.257531     -6.025900      5.992104
  N      -8.872962     -6.421802      5.764373
  C      -7.901696     -5.375898      6.099370
  C      -7.854351     -4.194587      5.133343
  C      -7.335359     -4.450701      3.692762
  C      -8.393157     -5.213302      2.865382
  C      -8.015007     -5.413090      1.391741
  C      -7.374385     -4.150681      0.776444
  C      -7.730146     -2.922211      1.609004
  C      -7.130751     -3.056619      3.011649
  C      -3.468883     -0.652602      9.001605
  N      -3.287686     -1.581485      7.894344
  C      -2.234231     -2.569119      8.136767
  C      -2.114129     -3.529330      6.948802
  C      -2.984327     -4.829671      6.904287
  C      -2.286893     -5.943413      7.748319
  C      -2.659823     -5.931787      9.233619
  C      -4.162667     -6.234282      9.424040
  C      -4.947362     -5.907205      8.146999
  C      -4.407893     -4.634206      7.497179
  H       1.987704     -2.321948      3.197261
  H       2.129613     -1.435792      1.644434
  H       1.064205     -2.848054      1.765405
  H       0.674962     -0.194722      2.973026
  H      -0.004258     -1.996069      4.539994
  H      -1.229867     -0.829391      4.011342
  H      -0.821164     -3.679517      2.922275
  H      -1.993449     -3.136888      4.115473
  H      -1.257477     -3.444418      0.501395
  H      -1.079152     -1.728798      0.820016
  H      -2.167936     -2.054632     -1.372980
  H      -3.468758     -3.001847     -0.652083
  H      -4.287183     -0.723353     -0.987170
  H      -2.893388     -0.042861     -0.133688
  H      -4.873318     -0.122354      1.387539
  H      -5.015176     -1.868296      1.131379
  H      -3.773625     -1.327790      3.280737
  H      -2.563106     -0.476203      2.312237
  H     -10.441961     -5.610335      7.006458
  H     -10.554781     -5.258524      5.262504
  H     -10.917624     -6.892204      5.846965
  H      -8.667118     -7.243148      6.334655
  H      -8.086720     -4.965205      7.118274
  H      -6.907437     -5.840283      6.131362
  H      -7.171471     -3.453152      5.580979
  H      -8.841304     -3.704187      5.075952
  H      -8.654857     -6.162689      3.348779
  H      -9.312300     -4.607737      2.921799
  H      -8.928713     -5.681066      0.837187
  H      -7.335935     -6.272275      1.281955
  H      -7.683719     -4.028350     -0.272513
  H      -6.276081     -4.245228      0.773018
  H      -8.826309     -2.807839      1.657868
  H      -7.346557     -2.003594      1.139089
  H      -6.048537     -2.874746      2.931626
  H      -7.528943     -2.265827      3.666329
  H      -3.849934     -1.199458      9.877661
  H      -4.213054      0.108878      8.730459
  H      -2.536565     -0.134680      9.312847
  H      -3.054651     -1.061789      7.044102
  H      -2.490508     -3.098616      9.067328
  H      -1.251049     -2.085329      8.329023
  H      -2.363793     -2.947535      6.050881
  H      -1.062938     -3.837013      6.828540
  H      -1.194548     -5.874268      7.632545
  H      -2.582341     -6.929436      7.355115
  H      -2.047033     -6.676389      9.764439
  H      -2.403593     -4.963339      9.684975
  H      -4.312193     -7.289265      9.702886
  H      -4.560641     -5.634738     10.258260
  H      -6.018570     -5.803931      8.372845
  H      -4.865676     -6.737038      7.423940
  H      -4.388725     -3.830666      8.249443
  H      -5.082221     -4.287475      6.704626
  N      -4.518919     -2.628078      4.987003
  H      -5.187809     -1.929050      4.656409
  H      -4.458018     -2.516994      6.001703
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902107652060
  N      -3.468006     -3.778601      2.213188
  C      -3.419340     -4.854754      1.224110
  C      -2.884962     -6.134717      1.845061
  N      -3.681285     -6.436739      3.052316
  C      -4.964509     -7.108484      2.741863
  C      -6.013109     -6.631101      3.737255
  N      -6.027092     -5.169072      3.729714
  Mo     -4.217422     -4.392852      3.979460
  N      -3.131469     -5.246914      5.485998
  C      -2.144344     -6.160133      4.919425
  C      -2.889605     -7.172660      4.064548
  H      -1.568111     -6.700544      5.683929
  H      -1.388140     -5.639065      4.295392
  H      -3.589411     -7.724257      4.707529
  H      -2.216244     -7.897024      3.570011
  H      -6.991061     -7.057214      3.472293
  H      -5.768766     -7.035163      4.739684
  H      -5.270658     -6.813130      1.729187
  H      -4.839723     -8.206754      2.758687
  H      -2.803962     -4.610561      0.349602
  H      -4.436794     -5.047392      0.832531
  H      -1.844403     -5.972797      2.161420
  H      -2.904606     -6.988755      1.140554
  C       1.428953     -1.968495      2.316998
  N       0.311042     -1.090770      2.643951
  C      -0.584117     -1.649402      3.660881
  C      -1.453951     -2.824991      3.203589
  C      -2.519672     -2.623509      2.090927
  C      -1.826565     -2.526928      0.712288
  C      -2.755385     -2.171502     -0.455673
  C      -3.565661     -0.906145     -0.169389
  C      -4.287836     -1.030076      1.171878
  C      -3.288756     -1.300591      2.293612
  C     -10.251562     -6.018858      5.992951
  N      -8.867640     -6.419818      5.768585
  C      -7.894306     -5.374100      6.099594
  C      -7.847664     -4.192591      5.133291
  C      -7.333108     -4.449488      3.691846
  C      -8.395129     -5.212759      2.869605
  C      -8.024218     -5.415607      1.394440
  C      -7.386281     -4.154512      0.773465
  C      -7.736038     -2.924471      1.606392
  C      -7.131335     -3.056382      3.007127
  C      -3.466547     -0.637290      8.998214
  N      -3.313944     -1.587680      7.904668
  C      -2.242706     -2.559518      8.133267
  C      -2.124120     -3.524812      6.949120
  C      -2.986967     -4.829740      6.909629
  C      -2.281460     -5.940604      7.751188
  C      -2.656181     -5.928233      9.235744
  C      -4.151108     -6.262391      9.421848
  C      -4.946365     -5.916420      8.154812
  C      -4.410217     -4.640699      7.508158
  H       1.982899     -2.333602      3.208864
  H       2.134149     -1.439241      1.661655
  H       1.065718     -2.850405      1.769365
  H       0.676146     -0.201244      2.986287
  H      -0.010531     -2.004430      4.548267
  H      -1.234505     -0.837029      4.017225
  H      -0.820265     -3.682442      2.918178
  H      -1.995729     -3.149459      4.111580
  H      -1.257989     -3.447388      0.499397
  H      -1.071191     -1.732735      0.822909
  H      -2.156424     -2.045299     -1.372329
  H      -3.460858     -2.993722     -0.659815
  H      -4.278069     -0.716249     -0.988255
  H      -2.885635     -0.036326     -0.131755
  H      -4.865058     -0.116450      1.386951
  H      -5.010916     -1.861886      1.127873
  H      -3.768760     -1.323513      3.279631
  H      -2.555041     -0.477083      2.310767
  H     -10.434735     -5.593846      7.003666
  H     -10.546998     -5.257342      5.256448
  H     -10.913530     -6.885095      5.855878
  H      -8.664206     -7.237768      6.344746
  H      -8.076290     -4.962566      7.118631
  H      -6.900185     -5.839372      6.127838
  H      -7.161709     -3.453474      5.580137
  H      -8.833465     -3.699689      5.077934
  H      -8.654653     -6.161071      3.356325
  H      -9.312973     -4.605527      2.928577
  H      -8.940857     -5.684113      0.844934
  H      -7.346152     -6.275357      1.283187
  H      -7.701954     -4.033127     -0.273765
  H      -6.288207     -4.249929      0.763027
  H      -8.831840     -2.808141      1.659868
  H      -7.352686     -2.007271      1.133218
  H      -6.049753     -2.873987      2.923782
  H      -7.529103     -2.264762      3.661237
  H      -3.817047     -1.167518      9.897056
  H      -4.223041      0.114530      8.734209
  H      -2.527335     -0.108870      9.268707
  H      -3.110375     -1.083871      7.037368
  H      -2.469248     -3.086028      9.073247
  H      -1.263787     -2.057312      8.300228
  H      -2.377979     -2.945718      6.050234
  H      -1.071354     -3.827270      6.828916
  H      -1.189791     -5.865534      7.632633
  H      -2.574489     -6.927138      7.357019
  H      -2.028816     -6.652061      9.778157
  H      -2.426930     -4.948136      9.676606
  H      -4.277676     -7.329003      9.666740
  H      -4.555860     -5.698325     10.277261
  H      -6.014998     -5.808944      8.391168
  H      -4.877234     -6.741521      7.425029
  H      -4.392157     -3.836428      8.259300
  H      -5.087255     -4.298746      6.715720
  N      -4.525414     -2.627450      4.980709
  H      -5.184417     -1.923553      4.640594
  H      -4.477569     -2.519349      5.996468
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902183323650
  N      -3.466354     -3.777792      2.210283
  C      -3.416300     -4.853870      1.220408
  C      -2.882554     -6.133807      1.841130
  N      -3.680973     -6.436543      3.047670
  C      -4.963973     -7.108532      2.734662
  C      -6.013005     -6.631116      3.729640
  N      -6.025338     -5.168278      3.723124
  Mo     -4.213534     -4.394726      3.977052
  N      -3.133728     -5.251094      5.487146
  C      -2.146469     -6.166398      4.920482
  C      -2.890855     -7.174545      4.060315
  H      -1.577412     -6.713322      5.685713
  H      -1.384626     -5.645283      4.303428
  H      -3.592268     -7.727608      4.700420
  H      -2.216642     -7.897924      3.565485
  H      -6.991562     -7.055611      3.464517
  H      -5.769215     -7.035873      4.731945
  H      -5.268370     -6.812682      1.721569
  H      -4.838233     -8.206651      2.751455
  H      -2.799723     -4.609087      0.346869
  H      -4.433402     -5.046448      0.827502
  H      -1.842428     -5.972745      2.159686
  H      -2.901972     -6.987660      1.136386
  C       1.428860     -1.958636      2.330931
  N       0.307650     -1.082840      2.652648
  C      -0.591165     -1.643312      3.665753
  C      -1.454229     -2.821036      3.202147
  C      -2.518492     -2.621705      2.087447
  C      -1.823591     -2.526778      0.709725
  C      -2.750696     -2.172323     -0.460009
  C      -3.563581     -0.908040     -0.175752
  C      -4.287261     -1.031519      1.164820
  C      -3.288862     -1.299238      2.287809
  C     -10.242954     -6.005839      6.005772
  N      -8.860577     -6.411812      5.779169
  C      -7.883531     -5.366003      6.100813
  C      -7.840995     -4.187894      5.130049
  C      -7.332412     -4.448210      3.687647
  C      -8.396947     -5.213760      2.870747
  C      -8.030423     -5.421459      1.395134
  C      -7.394007     -4.162557      0.767940
  C      -7.740591     -2.929667      1.598142
  C      -7.133041     -3.057047      2.998197
  C      -3.456629     -0.638510      9.006072
  N      -3.318267     -1.594235      7.915552
  C      -2.245406     -2.565663      8.137017
  C      -2.127607     -3.527931      6.949976
  C      -2.988013     -4.833264      6.912559
  C      -2.282405     -5.943763      7.753354
  C      -2.655631     -5.929580      9.238195
  C      -4.148931     -6.268832      9.424399
  C      -4.949022     -5.915393      8.161396
  C      -4.410885     -4.642151      7.512562
  H       1.976674     -2.326134      3.225699
  H       2.138534     -1.426189      1.682886
  H       1.071326     -2.839271      1.777333
  H       0.670372     -0.192911      2.996809
  H      -0.021591     -1.996477      4.556423
  H      -1.245718     -0.832720      4.018595
  H      -0.815891     -3.674948      2.915777
  H      -1.997847     -3.153145      4.106029
  H      -1.255525     -3.448039      0.498675
  H      -1.067798     -1.732886      0.820533
  H      -2.150123     -2.045324     -1.375591
  H      -3.454545     -2.995677     -0.665674
  H      -4.275345     -0.720327     -0.995798
  H      -2.885317     -0.036717     -0.138150
  H      -4.866144     -0.118424      1.378081
  H      -5.009272     -1.864384      1.121133
  H      -3.769313     -1.320168      3.273831
  H      -2.555574     -0.475149      2.304218
  H     -10.420657     -5.570771      7.013277
  H     -10.540469     -5.250837      5.263299
  H     -10.907189     -6.872174      5.880153
  H      -8.657637     -7.226089      6.360813
  H      -8.059059     -4.950335      7.119278
  H      -6.889743     -5.832730      6.125162
  H      -7.153345     -3.447074      5.571874
  H      -8.826913     -3.694689      5.077244
  H      -8.656581     -6.160071      3.361462
  H      -9.313916     -4.605067      2.930287
  H      -8.948739     -5.691717      0.849138
  H      -7.352835     -6.281780      1.284791
  H      -7.713487     -4.044207     -0.278576
  H      -6.295916     -4.258674      0.753325
  H      -8.836293     -2.812384      1.653719
  H      -7.357638     -2.014053      1.121341
  H      -6.052006     -2.873633      2.912360
  H      -7.530776     -2.263744      3.650481
  H      -3.798903     -1.163388      9.911500
  H      -4.213919      0.114291      8.746867
  H      -2.512517     -0.111988      9.263621
  H      -3.125876     -1.096552      7.042169
  H      -2.467405     -3.095597      9.076354
  H      -1.266473     -2.061928      8.301296
  H      -2.385329     -2.947332      6.052954
  H      -1.074375     -3.827843      6.827114
  H      -1.190958     -5.871391      7.630373
  H      -2.579890     -6.929591      7.360450
  H      -2.026050     -6.649219      9.783616
  H      -2.430932     -4.946741      9.675793
  H      -4.270286     -7.338621      9.658385
  H      -4.552516     -5.714888     10.286871
  H      -6.015733     -5.800420      8.403766
  H      -4.890094     -6.741323      7.431586
  H      -4.393193     -3.834829      8.260382
  H      -5.087338     -4.303447      6.718186
  N      -4.534514     -2.627432      4.973243
  H      -5.205714     -1.934912      4.634692
  H      -4.499094     -2.527591      5.990043
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902239561008
  N      -3.462453     -3.777998      2.213241
  C      -3.410197     -4.854525      1.223475
  C      -2.878437     -6.133909      1.845653
  N      -3.680074     -6.436273      3.050370
  C      -4.962694     -7.107741      2.733409
  C      -6.014333     -6.628611      3.725096
  N      -6.025022     -5.165359      3.718103
  Mo     -4.211449     -4.394867      3.978993
  N      -3.136888     -5.253239      5.492194
  C      -2.150123     -6.172189      4.928494
  C      -2.893019     -7.176548      4.063774
  H      -1.589397     -6.724135      5.696169
  H      -1.381843     -5.652305      4.318416
  H      -3.596413     -7.730826      4.700736
  H      -2.218000     -7.899183      3.569005
  H      -6.992733     -7.051513      3.457392
  H      -5.773608     -7.033006      4.728278
  H      -5.263081     -6.812567      1.718938
  H      -4.836744     -8.205717      2.751850
  H      -2.790996     -4.609923      0.351882
  H      -4.426529     -5.046272      0.827892
  H      -1.839214     -5.973410      2.167636
  H      -2.896689     -6.988149      1.141401
  C       1.430243     -1.951428      2.334115
  N       0.307950     -1.075018      2.651065
  C      -0.592676     -1.633008      3.664277
  C      -1.450772     -2.813717      3.200354
  C      -2.516329     -2.619492      2.085953
  C      -1.822522     -2.526368      0.707809
  C      -2.750461     -2.176085     -0.462445
  C      -3.567170     -0.913820     -0.180093
  C      -4.289831     -1.036796      1.161035
  C      -3.289906     -1.298728      2.283977
  C     -10.233008     -5.997365      6.014703
  N      -8.851008     -6.404437      5.786556
  C      -7.872980     -5.357233      6.101069
  C      -7.836175     -4.182149      5.126889
  C      -7.333086     -4.445518      3.683828
  C      -8.399323     -5.213511      2.871978
  C      -8.036148     -5.425713      1.396259
  C      -7.400741     -4.169086      0.763536
  C      -7.744916     -2.933234      1.590340
  C      -7.136158     -3.056287      2.990351
  C      -3.439789     -0.630125      9.013831
  N      -3.317770     -1.590790      7.926204
  C      -2.246704     -2.565156      8.140237
  C      -2.134959     -3.526219      6.950745
  C      -2.990499     -4.834156      6.919283
  C      -2.282453     -5.942831      7.758999
  C      -2.665116     -5.937404      9.241382
  C      -4.155263     -6.297312      9.412677
  C      -4.953849     -5.925555      8.152927
  C      -4.412799     -4.645616      7.520636
  H       1.973221     -2.320157      3.231333
  H       2.143764     -1.418396      1.690772
  H       1.075823     -2.831377      1.777422
  H       0.670893     -0.184474      2.993610
  H      -0.025266     -1.981842      4.557951
  H      -1.249348     -0.822177      4.012472
  H      -0.808730     -3.664935      2.913760
  H      -1.994581     -3.150609      4.101541
  H      -1.252462     -3.446826      0.498819
  H      -1.068162     -1.730807      0.816859
  H      -2.150184     -2.048362     -1.378130
  H      -3.451645     -3.001948     -0.667355
  H      -4.279782     -0.729783     -1.000252
  H      -2.891658     -0.040253     -0.144367
  H      -4.872216     -0.125508      1.372463
  H      -5.008799     -1.872447      1.119694
  H      -3.769317     -1.317651      3.270713
  H      -2.558606     -0.472760      2.297638
  H     -10.407348     -5.554354      7.019332
  H     -10.534087     -5.248721      5.267237
  H     -10.896889     -6.865292      5.898602
  H      -8.647112     -7.215598      6.372334
  H      -8.043574     -4.938786      7.119169
  H      -6.878814     -5.823495      6.122006
  H      -7.148541     -3.438421      5.563665
  H      -8.822984     -3.690284      5.076686
  H      -8.659842     -6.157772      3.366295
  H      -9.315651     -4.603668      2.931692
  H      -8.955563     -5.697820      0.853018
  H      -7.358824     -6.286387      1.287120
  H      -7.723221     -4.053915     -0.282434
  H      -6.302714     -4.266101      0.745649
  H      -8.840481     -2.814945      1.646731
  H      -7.361940     -2.019287      1.110343
  H      -6.055569     -2.871302      2.903302
  H      -7.534821     -2.261669      3.640567
  H      -3.774491     -1.149141      9.925677
  H      -4.196342      0.125338      8.760258
  H      -2.490014     -0.107528      9.258732
  H      -3.138081     -1.099993      7.046347
  H      -2.466989     -3.097134      9.078760
  H      -1.265840     -2.064035      8.302178
  H      -2.402603     -2.945678      6.056589
  H      -1.081672     -3.821996      6.819163
  H      -1.191017     -5.866306      7.638232
  H      -2.575414     -6.928589      7.362215
  H      -2.031115     -6.650533      9.790118
  H      -2.457514     -4.953324      9.684292
  H      -4.264007     -7.373878      9.620372
  H      -4.568317     -5.768729     10.286287
  H      -6.020384     -5.810274      8.396148
  H      -4.897055     -6.743069      7.413555
  H      -4.394818     -3.846328      8.276774
  H      -5.087742     -4.297327      6.728796
  N      -4.537316     -2.621469      4.966955
  H      -5.209879     -1.932501      4.623993
  H      -4.506194     -2.523196      5.984028
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902270622249
  N      -3.460564     -3.781042      2.218169
  C      -3.406586     -4.856714      1.227085
  C      -2.876226     -6.136566      1.848816
  N      -3.679601     -6.440333      3.051744
  C      -4.962414     -7.109826      2.731195
  C      -6.015791     -6.630493      3.720413
  N      -6.025568     -5.167431      3.714701
  Mo     -4.210467     -4.398971      3.982194
  N      -3.135935     -5.261198      5.493479
  C      -2.150968     -6.182509      4.931460
  C      -2.894109     -7.183901      4.063682
  H      -1.594822     -6.737521      5.700115
  H      -1.379001     -5.663711      4.324954
  H      -3.597959     -7.740373      4.698239
  H      -2.218981     -7.905105      3.566974
  H      -6.993675     -7.052261      3.449458
  H      -5.777631     -7.036058      4.723752
  H      -5.259943     -6.813204      1.716321
  H      -4.837328     -8.207883      2.748823
  H      -2.785246     -4.611078      0.357524
  H      -4.422265     -5.047001      0.828978
  H      -1.837703     -5.976112      2.173259
  H      -2.893017     -6.990316      1.143933
  C       1.426251     -1.932826      2.338086
  N       0.299222     -1.061770      2.653308
  C      -0.599484     -1.623149      3.666437
  C      -1.450405     -2.808094      3.201321
  C      -2.517050     -2.618947      2.087333
  C      -1.823377     -2.525797      0.709295
  C      -2.750917     -2.178598     -0.462138
  C      -3.570936     -0.918250     -0.181100
  C      -4.294423     -1.042696      1.159325
  C      -3.294861     -1.300493      2.283501
  C     -10.243394     -5.981693      6.009449
  N      -8.863920     -6.396660      5.779921
  C      -7.879290     -5.355820      6.095570
  C      -7.837076     -4.181198      5.121561
  C      -7.333691     -4.446556      3.679050
  C      -8.401018     -5.213226      2.867878
  C      -8.038999     -5.426649      1.392143
  C      -7.401080     -4.171915      0.758568
  C      -7.742660     -2.934782      1.584384
  C      -7.134720     -3.058297      2.984859
  C      -3.428084     -0.640356      9.018369
  N      -3.305569     -1.595643      7.926682
  C      -2.236971     -2.572724      8.137119
  C      -2.130923     -3.532128      6.945546
  C      -2.986891     -4.839268      6.920772
  C      -2.278222     -5.944269      7.763678
  C      -2.656516     -5.932266      9.247120
  C      -4.146412     -6.290600      9.423131
  C      -4.949515     -5.920623      8.165439
  C      -4.407490     -4.645972      7.523370
  H       1.968877     -2.299847      3.236187
  H       2.138856     -1.395740      1.697147
  H       1.077670     -2.813953      1.779615
  H       0.658158     -0.169374      2.995263
  H      -0.031267     -1.968551      4.560890
  H      -1.260163     -0.815120      4.013463
  H      -0.803261     -3.655165      2.913804
  H      -1.993579     -3.150492      4.100163
  H      -1.250039     -3.444569      0.502044
  H      -1.071244     -1.728038      0.818174
  H      -2.150146     -2.049769     -1.377319
  H      -3.449699     -3.006367     -0.667348
  H      -4.283052     -0.735967     -1.002051
  H      -2.897439     -0.043148     -0.144923
  H      -4.880838     -0.133738      1.369495
  H      -5.010073     -1.881107      1.117829
  H      -3.775231     -1.320383      3.269746
  H      -2.566296     -0.472113      2.297335
  H     -10.414184     -5.537916      7.014319
  H     -10.541390     -5.231347      5.262484
  H     -10.912109     -6.845940      5.893910
  H      -8.665314     -7.210079      6.364315
  H      -8.046737     -4.937106      7.114065
  H      -6.888077     -5.828071      6.116249
  H      -7.148411     -3.438317      5.558169
  H      -8.822607     -3.686691      5.070601
  H      -8.665124     -6.156286      3.362581
  H      -9.316054     -4.601264      2.927743
  H      -8.959124     -5.697222      0.849377
  H      -7.363424     -6.288642      1.282784
  H      -7.723764     -4.056879     -0.287352
  H      -6.303350     -4.271659      0.740196
  H      -8.837992     -2.814159      1.640081
  H      -7.357643     -2.021869      1.104166
  H      -6.053941     -2.874610      2.897767
  H      -7.532613     -2.262660      3.634351
  H      -3.764602     -1.163421      9.927386
  H      -4.183608      0.117185      8.768043
  H      -2.478152     -0.119958      9.267493
  H      -3.129648     -1.102821      7.047394
  H      -2.460240     -3.107324      9.073457
  H      -1.254291     -2.076045      8.301364
  H      -2.404416     -2.951877      6.053068
  H      -1.078442     -3.827561      6.807311
  H      -1.187164     -5.870827      7.637876
  H      -2.574712     -6.931748      7.373807
  H      -2.022390     -6.644923      9.796328
  H      -2.446356     -4.947364      9.687188
  H      -4.254074     -7.367003      9.631970
  H      -4.556307     -5.760946     10.297507
  H      -6.013939     -5.799101      8.414366
  H      -4.900458     -6.742211      7.430402
  H      -4.388292     -3.841466      8.273775
  H      -5.083233     -4.302031      6.730049
  N      -4.543019     -2.624010      4.966672
  H      -5.223177     -1.941167      4.626857
  H      -4.504620     -2.526599      5.983716
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902294574276
  N      -3.457368     -3.781793      2.223164
  C      -3.404390     -4.857566      1.232130
  C      -2.874002     -6.137299      1.854008
  N      -3.677290     -6.441071      3.056459
  C      -4.960455     -7.109365      2.735223
  C      -6.014552     -6.628673      3.722564
  N      -6.023764     -5.166156      3.715640
  Mo     -4.208687     -4.398310      3.986192
  N      -3.133033     -5.261982      5.495486
  C      -2.148784     -6.184120      4.935812
  C      -2.892239     -7.185347      4.067755
  H      -1.593846     -6.738765      5.705702
  H      -1.375672     -5.666409      4.329665
  H      -3.596090     -7.742424      4.701745
  H      -2.217218     -7.906247      3.570472
  H      -6.992200     -7.050148      3.449859
  H      -5.778169     -7.033989      4.726435
  H      -5.256998     -6.813140      1.719925
  H      -4.836534     -8.207540      2.753499
  H      -2.783181     -4.611999      0.362533
  H      -4.420378     -5.047093      0.834369
  H      -1.835661     -5.975986      2.178574
  H      -2.890021     -6.991258      1.149366
  C       1.426476     -1.921366      2.327127
  N       0.297660     -1.053144      2.643647
  C      -0.596988     -1.615341      3.659915
  C      -1.445981     -2.803129      3.198729
  C      -2.515797     -2.618010      2.087175
  C      -1.825352     -2.526577      0.707408
  C      -2.755300     -2.183383     -0.463170
  C      -3.576251     -0.923534     -0.183091
  C      -4.297231     -1.046769      1.158693
  C      -3.295604     -1.300622      2.281943
  C     -10.244196     -5.972593      6.017204
  N      -8.865939     -6.389912      5.785137
  C      -7.878829     -5.350720      6.097328
  C      -7.835483     -4.177964      5.121124
  C      -7.331488     -4.445846      3.678770
  C      -8.397703     -5.214258      2.868215
  C      -8.035295     -5.428901      1.392775
  C      -7.398208     -4.174487      0.757906
  C      -7.740580     -2.936717      1.582225
  C      -7.132516     -3.058689      2.982788
  C      -3.428766     -0.647072      9.024320
  N      -3.298837     -1.596345      7.928604
  C      -2.232747     -2.575411      8.140473
  C      -2.127766     -3.533981      6.948164
  C      -2.985594     -4.840078      6.922732
  C      -2.280561     -5.945816      7.767860
  C      -2.669406     -5.937774      9.248699
  C      -4.158923     -6.303281      9.411687
  C      -4.955427     -5.922412      8.152947
  C      -4.406823     -4.645118      7.521450
  H       1.972247     -2.285403      3.224481
  H       2.135971     -1.383168      1.683750
  H       1.079204     -2.804339      1.770840
  H       0.654986     -0.159166      2.983097
  H      -0.025393     -1.958049      4.553250
  H      -1.258534     -0.808344      4.007533
  H      -0.797326     -3.648875      2.910961
  H      -1.986979     -3.145675      4.098546
  H      -1.249683     -3.444093      0.501216
  H      -1.074934     -1.726832      0.813501
  H      -2.156355     -2.055672     -1.379660
  H      -3.453331     -3.012496     -0.665318
  H      -4.289846     -0.743288     -1.003152
  H      -2.903518     -0.047783     -0.149543
  H      -4.885585     -0.138940      1.368098
  H      -5.010966     -1.886931      1.119805
  H      -3.774566     -1.320023      3.268771
  H      -2.568665     -0.470859      2.293160
  H     -10.412154     -5.527497      7.021909
  H     -10.542874     -5.222689      5.270114
  H     -10.914368     -6.835982      5.904040
  H      -8.667578     -7.203192      6.369756
  H      -8.044090     -4.930010      7.115354
  H      -6.888659     -5.825075      6.117990
  H      -7.147104     -3.434172      5.556340
  H      -8.820891     -3.683348      5.069155
  H      -8.661512     -6.156959      3.363680
  H      -9.313379     -4.603194      2.927466
  H      -8.955102     -5.700814      0.850206
  H      -7.358917     -6.290423      1.284164
  H      -7.721018     -4.060910     -0.288110
  H      -6.300409     -4.273721      0.739609
  H      -8.835947     -2.816627      1.637667
  H      -7.356116     -2.024143      1.101075
  H      -6.051675     -2.875237      2.895009
  H      -7.530206     -2.262217      3.631331
  H      -3.771654     -1.174903      9.928159
  H      -4.182436      0.111999      8.773179
  H      -2.480785     -0.127954      9.283260
  H      -3.119696     -1.099376      7.052495
  H      -2.460831     -3.110850      9.075073
  H      -1.249238     -2.082086      8.308863
  H      -2.401021     -2.953184      6.056061
  H      -1.075792     -3.830580      6.808862
  H      -1.188828     -5.871068      7.649142
  H      -2.573042     -6.933490      7.375343
  H      -2.036608     -6.649283      9.800963
  H      -2.467021     -4.953413      9.693351
  H      -4.263524     -7.382358      9.607657
  H      -4.576147     -5.785104     10.289427
  H      -6.020593     -5.800156      8.398023
  H      -4.904681     -6.738564      7.412050
  H      -4.386603     -3.845970      8.277562
  H      -5.079047     -4.292545      6.729007
  N      -4.539185     -2.620366      4.966007
  H      -5.224251     -1.941838      4.627702
  H      -4.499748     -2.523088      5.982960
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902308091991
  N      -3.455925     -3.782974      2.226814
  C      -3.404824     -4.858298      1.235231
  C      -2.873750     -6.138346      1.856308
  N      -3.676040     -6.442817      3.059105
  C      -4.959475     -7.111053      2.738661
  C      -6.013827     -6.629462      3.725695
  N      -6.023141     -5.166907      3.717141
  Mo     -4.208057     -4.399675      3.989458
  N      -3.130966     -5.263968      5.496904
  C      -2.146410     -6.185315      4.937244
  C      -2.890130     -7.187121      4.069626
  H      -1.590159     -6.738940      5.706952
  H      -1.374235     -5.667692      4.329746
  H      -3.593337     -7.744522      4.704012
  H      -2.215163     -7.907783      3.571913
  H      -6.991135     -7.051643      3.452775
  H      -5.777790     -7.034240      4.729921
  H      -5.256482     -6.815532      1.723304
  H      -4.836059     -8.209287      2.757478
  H      -2.784576     -4.612594      0.364980
  H      -4.421353     -5.047403      0.838756
  H      -1.835246     -5.976311      2.179925
  H      -2.889538     -6.991954      1.151240
  C       1.425504     -1.912939      2.323395
  N       0.294758     -1.047952      2.641652
  C      -0.596742     -1.612728      3.659184
  C      -1.444277     -2.802044      3.199093
  C      -2.515951     -2.618330      2.088888
  C      -1.827151     -2.526880      0.708193
  C      -2.758354     -2.185472     -0.461847
  C      -3.579905     -0.926035     -0.181677
  C      -4.299592     -1.049528      1.160759
  C      -3.296961     -1.301676      2.283598
  C     -10.252226     -5.964438      6.014268
  N      -8.875163     -6.385604      5.782652
  C      -7.885121     -5.349664      6.095872
  C      -7.836848     -4.177028      5.119649
  C      -7.330323     -4.446422      3.678249
  C      -8.396379     -5.214666      2.867131
  C      -8.033480     -5.429839      1.391902
  C      -7.396423     -4.175426      0.756908
  C      -7.738587     -2.937689      1.581322
  C      -7.129813     -3.059792      2.981536
  C      -3.427352     -0.648914      9.023786
  N      -3.294296     -1.596574      7.927039
  C      -2.228307     -2.575573      8.139461
  C      -2.124631     -3.535413      6.948204
  C      -2.983431     -4.841130      6.923215
  C      -2.278584     -5.946500      7.769564
  C      -2.670869     -5.939232      9.249596
  C      -4.159471     -6.308740      9.408565
  C      -4.954970     -5.923465      8.150406
  C      -4.404699     -4.645647      7.521258
  H       1.974148     -2.274711      3.219878
  H       2.131972     -1.373081      1.678117
  H       1.079538     -2.797289      1.768507
  H       0.649787     -0.152845      2.980443
  H      -0.022420     -1.954856      4.551010
  H      -1.259360     -0.807406      4.008585
  H      -0.794461     -3.646496      2.910322
  H      -1.983887     -3.145611      4.099442
  H      -1.250063     -3.443496      0.501981
  H      -1.078037     -1.725785      0.813307
  H      -2.160242     -2.057944     -1.378882
  H      -3.455992     -3.015211     -0.662733
  H      -4.294364     -0.746621     -1.001139
  H      -2.907698     -0.049877     -0.149094
  H      -4.888963     -0.142420      1.370318
  H      -5.012247     -1.890662      1.122584
  H      -3.775636     -1.321690      3.270523
  H      -2.571052     -0.471082      2.293953
  H     -10.419565     -5.520149      7.019426
  H     -10.547991     -5.212646      5.267935
  H     -10.924926     -6.825614      5.899434
  H      -8.679419     -7.200153      6.366328
  H      -8.050424     -4.928393      7.113681
  H      -6.896550     -5.827263      6.117912
  H      -7.147778     -3.434775      5.556159
  H      -8.821174     -3.680590      5.065401
  H      -8.660547     -6.157220      3.362598
  H      -9.312003     -4.603556      2.925730
  H      -8.953210     -5.701816      0.849285
  H      -7.357037     -6.291353      1.283586
  H      -7.719316     -4.061887     -0.289069
  H      -6.298643     -4.274656      0.738621
  H      -8.833898     -2.817515      1.637224
  H      -7.354187     -2.025229      1.099959
  H      -6.048712     -2.878314      2.892736
  H      -7.526018     -2.262426      3.629852
  H      -3.772337     -1.178051      9.925968
  H      -4.180582      0.110259      8.771699
  H      -2.480471     -0.129509      9.286050
  H      -3.113408     -1.097640      7.052458
  H      -2.455734     -3.109706      9.074957
  H      -1.244572     -2.082464      8.306578
  H      -2.397402     -2.955209      6.055556
  H      -1.072992     -3.833171      6.808701
  H      -1.186669     -5.870071      7.653835
  H      -2.568521     -6.934727      7.376580
  H      -2.037573     -6.648949      9.803626
  H      -2.472638     -4.954225      9.694600
  H      -4.261525     -7.389164      9.598406
  H      -4.579224     -5.796558     10.288622
  H      -6.020029     -5.800578      8.395271
  H      -4.904654     -6.737579      7.407233
  H      -4.383851     -3.847644      8.278646
  H      -5.076326     -4.290998      6.729352
  N      -4.536867     -2.620521      4.967581
  H      -5.218238     -1.938979      4.627686
  H      -4.494734     -2.520953      5.984264
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902322550005
  N      -3.452742     -3.784935      2.230645
  C      -3.405784     -4.859716      1.238265
  C      -2.873997     -6.140325      1.858001
  N      -3.674637     -6.445355      3.061674
  C      -4.958614     -7.113654      2.742751
  C      -6.013082     -6.630260      3.729564
  N      -6.022202     -5.167392      3.718368
  Mo     -4.206603     -4.401876      3.992851
  N      -3.127680     -5.266229      5.497949
  C      -2.142549     -6.186466      4.937682
  C      -2.887170     -7.189332      4.071363
  H      -1.583975     -6.738600      5.706815
  H      -1.372177     -5.668944      4.327772
  H      -3.589505     -7.746449      4.706962
  H      -2.212625     -7.910179      3.573332
  H      -6.990211     -7.053266      3.456932
  H      -5.777245     -7.034098      4.734234
  H      -5.256400     -6.819544      1.727206
  H      -4.835891     -8.211933      2.762859
  H      -2.787108     -4.614459      0.366778
  H      -4.423441     -5.047805      0.844230
  H      -1.835066     -5.977720      2.179912
  H      -2.890225     -6.993463      1.152386
  C       1.424349     -1.901161      2.318644
  N       0.290504     -1.040875      2.638366
  C      -0.596716     -1.609110      3.657660
  C      -1.441306     -2.800941      3.198709
  C      -2.514797     -2.619411      2.089694
  C      -1.827102     -2.529195      0.708109
  C      -2.758431     -2.188642     -0.462135
  C      -3.579404     -0.928646     -0.182587
  C      -4.298729     -1.051567      1.160056
  C      -3.296008     -1.302656      2.283201
  C     -10.259304     -5.952370      6.014879
  N      -8.883965     -6.378948      5.783641
  C      -7.889890     -5.346642      6.095888
  C      -7.836741     -4.174758      5.118723
  C      -7.328527     -4.446530      3.678204
  C      -8.395077     -5.215112      2.867652
  C      -8.032959     -5.431471      1.392418
  C      -7.397841     -4.176714      0.755833
  C      -7.738588     -2.938992      1.581012
  C      -7.126343     -3.060844      2.979727
  C      -3.430392     -0.654170      9.028413
  N      -3.295034     -1.599438      7.929765
  C      -2.226916     -2.576644      8.140113
  C      -2.123690     -3.535623      6.948456
  C      -2.981310     -4.842049      6.923116
  C      -2.275742     -5.946104      7.771337
  C      -2.673352     -5.940397      9.250090
  C      -4.160302     -6.317031      9.402980
  C      -4.954645     -5.926362      8.145434
  C      -4.403236     -4.647324      7.519799
  H       1.976675     -2.259116      3.214394
  H       2.126736     -1.359170      1.670703
  H       1.080729     -2.787871      1.766044
  H       0.641694     -0.143798      2.975831
  H      -0.018862     -1.949892      4.547751
  H      -1.261469     -0.806387      4.008968
  H      -0.789351     -3.643312      2.908733
  H      -1.979200     -3.146709      4.099254
  H      -1.249653     -3.445722      0.502444
  H      -1.078466     -1.727485      0.812310
  H      -2.160292     -2.062109     -1.379284
  H      -3.456560     -3.018108     -0.662255
  H      -4.294148     -0.749516     -1.001860
  H      -2.906868     -0.052722     -0.150748
  H      -4.888294     -0.144513      1.369326
  H      -5.011111     -1.892882      1.122166
  H      -3.775007     -1.322351      3.269885
  H      -2.570319     -0.471913      2.292696
  H     -10.425144     -5.507321      7.019985
  H     -10.551685     -5.199417      5.268366
  H     -10.935439     -6.810827      5.899874
  H      -8.691131     -7.194192      6.367250
  H      -8.053997     -4.923665      7.113230
  H      -6.903273     -5.828268      6.118867
  H      -7.146126     -3.434310      5.555885
  H      -8.819779     -3.676117      5.062320
  H      -8.658633     -6.157458      3.363814
  H      -9.310717     -4.604166      2.926041
  H      -8.953025     -5.704586      0.850952
  H      -7.355829     -6.292494      1.284256
  H      -7.722875     -4.063434     -0.289503
  H      -6.300064     -4.275430      0.735329
  H      -8.833765     -2.818990      1.639530
  H      -7.355330     -2.026596      1.098587
  H      -6.044909     -2.882942      2.887625
  H      -7.518866     -2.261730      3.628087
  H      -3.775575     -1.185472      9.929174
  H      -4.184221      0.104574      8.776805
  H      -2.484669     -0.133673      9.292734
  H      -3.113368     -1.097196      7.057220
  H      -2.450644     -3.111005      9.076421
  H      -1.243707     -2.081682      8.304766
  H      -2.397642     -2.955121      6.056245
  H      -1.072016     -3.832792      6.807612
  H      -1.183623     -5.865937      7.660088
  H      -2.561043     -6.935185      7.377179
  H      -2.038817     -6.646738      9.807033
  H      -2.482164     -4.953951      9.695148
  H      -4.257574     -7.399478      9.583932
  H      -4.584356     -5.814020     10.286272
  H      -6.019773     -5.803231      8.389672
  H      -4.904218     -6.737695      7.399178
  H      -4.383106     -3.850371      8.278419
  H      -5.073960     -4.291172      6.727919
  N      -4.533691     -2.620537      4.967424
  H      -5.214201     -1.938562      4.626695
  H      -4.492846     -2.519762      5.984080
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902336840134
  N      -3.448746     -3.787265      2.234615
  C      -3.405951     -4.861188      1.241108
  C      -2.873742     -6.142505      1.859259
  N      -3.673083     -6.448119      3.063707
  C      -4.957407     -7.116561      2.745689
  C      -6.012292     -6.631617      3.731856
  N      -6.021323     -5.168306      3.718488
  Mo     -4.204904     -4.404630      3.995998
  N      -3.123791     -5.268372      5.498892
  C      -2.138595     -6.188253      4.937783
  C      -2.884414     -7.191895      4.072821
  H      -1.578086     -6.739250      5.706367
  H      -1.369821     -5.670917      4.325776
  H      -3.586251     -7.748254      4.709655
  H      -2.210527     -7.913233      3.574616
  H      -6.989185     -7.055273      3.459126
  H      -5.776898     -7.034628      4.736932
  H      -5.255332     -6.823801      1.729783
  H      -4.835118     -8.214824      2.767231
  H      -2.788568     -4.616202      0.368583
  H      -4.424730     -5.048053      0.849352
  H      -1.834423     -5.979736      2.179835
  H      -2.890681     -6.995074      1.152988
  C       1.422638     -1.882867      2.320211
  N       0.283744     -1.029211      2.639609
  C      -0.599952     -1.602622      3.659094
  C      -1.439090     -2.797960      3.199348
  C      -2.513876     -2.620250      2.090572
  C      -1.826663     -2.532007      0.708431
  C      -2.757992     -2.194038     -0.462656
  C      -3.580079     -0.934251     -0.185138
  C      -4.299514     -1.056194      1.157533
  C      -3.296737     -1.304062      2.281445
  C     -10.265684     -5.937405      6.016630
  N      -8.892405     -6.370590      5.785877
  C      -7.893531     -5.342110      6.095693
  C      -7.835840     -4.171833      5.116634
  C      -7.327029     -4.446996      3.677047
  C      -8.394489     -5.216469      2.868165
  C      -8.034001     -5.434780      1.392818
  C      -7.402159     -4.179693      0.753102
  C      -7.740215     -2.941587      1.579042
  C      -7.122955     -3.062792      2.975575
  C      -3.424610     -0.656952      9.033110
  N      -3.291571     -1.601976      7.933701
  C      -2.223224     -2.579640      8.142128
  C      -2.121183     -3.537574      6.949739
  C      -2.978754     -4.843830      6.923631
  C      -2.274052     -5.948071      7.772809
  C      -2.676920     -5.945377      9.250257
  C      -4.162967     -6.326348      9.396840
  C      -4.955676     -5.928309      8.140225
  C      -4.401351     -4.648446      7.518901
  H       1.977517     -2.236454      3.216132
  H       2.121329     -1.337461      1.671104
  H       1.083891     -2.772308      1.768936
  H       0.629061     -0.129690      2.976591
  H      -0.019451     -1.941514      4.548205
  H      -1.268524     -0.803699      4.011769
  H      -0.783344     -3.637044      2.908217
  H      -1.975361     -3.147810      4.099087
  H      -1.248497     -3.448478      0.504401
  H      -1.079021     -1.729158      0.811241
  H      -2.159506     -2.068512     -1.379732
  H      -3.455620     -3.024163     -0.661843
  H      -4.294993     -0.757018     -1.004703
  H      -2.908366     -0.057642     -0.154518
  H      -4.890260     -0.149573      1.365477
  H      -5.010876     -1.898473      1.120509
  H      -3.776238     -1.322756      3.267880
  H      -2.572065     -0.472457      2.289434
  H     -10.429349     -5.489969      7.021083
  H     -10.554528     -5.184252      5.268913
  H     -10.945851     -6.792879      5.903043
  H      -8.702840     -7.185842      6.370492
  H      -8.055342     -4.916429      7.112323
  H      -6.909110     -5.828237      6.119254
  H      -7.143041     -3.433239      5.553545
  H      -8.817392     -3.670543      5.058428
  H      -8.657250     -6.158261      3.365815
  H      -9.310126     -4.605625      2.926478
  H      -8.954572     -5.710142      0.853318
  H      -7.355690     -6.294923      1.285080
  H      -7.731113     -4.067094     -0.291085
  H      -6.304369     -4.277711      0.728346
  H      -8.835158     -2.821466      1.641444
  H      -7.358449     -2.029464      1.094816
  H      -6.041166     -2.889562      2.878592
  H      -7.510063     -2.261054      3.623937
  H      -3.769868     -1.188003      9.933949
  H      -4.177336      0.103122      8.782104
  H      -2.477934     -0.137805      9.296809
  H      -3.108499     -1.098296      7.062166
  H      -2.444486     -3.113978      9.079034
  H      -1.239720     -2.084430      8.304666
  H      -2.395876     -2.956197      6.058254
  H      -1.069716     -3.835031      6.807619
  H      -1.181658     -5.865550      7.665711
  H      -2.556289     -6.936989      7.376110
  H      -2.042585     -6.650453      9.809027
  H      -2.490604     -4.958534      9.696637
  H      -4.257444     -7.410629      9.568489
  H      -4.590331     -5.832127     10.283501
  H      -6.020643     -5.803116      8.384089
  H      -4.906784     -6.736694      7.390650
  H      -4.381635     -3.852549      8.278633
  H      -5.070376     -4.290059      6.726533
  N      -4.532990     -2.620629      4.965524
  H      -5.211513     -1.937918      4.622111
  H      -4.493966     -2.517289      5.982138
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902355639186
  N      -3.442904     -3.791137      2.240259
  C      -3.406144     -4.863858      1.245318
  C      -2.874126     -6.146238      1.861354
  N      -3.671895     -6.451950      3.066861
  C      -4.956503     -7.120686      2.749747
  C      -6.012323     -6.633562      3.734228
  N      -6.021119     -5.169793      3.718015
  Mo     -4.203594     -4.408530      4.000061
  N      -3.118842     -5.270033      5.500125
  C      -2.134197     -6.190205      4.937863
  C      -2.881930     -7.195155      4.075642
  H      -1.570977     -6.739365      5.705813
  H      -1.367839     -5.673111      4.322823
  H      -3.583306     -7.749654      4.714637
  H      -2.209342     -7.917767      3.577529
  H      -6.988820     -7.057838      3.460845
  H      -5.778106     -7.035146      4.740109
  H      -5.253799     -6.830040      1.733033
  H      -4.834658     -8.218909      2.773769
  H      -2.790190     -4.619712      0.371595
  H      -4.426510     -5.048501      0.856464
  H      -1.834176     -5.984107      2.180196
  H      -2.892893     -6.998161      1.154388
  C       1.419977     -1.857374      2.323724
  N       0.273729     -1.012873      2.640995
  C      -0.605533     -1.592511      3.660862
  C      -1.436343     -2.793170      3.200446
  C      -2.512234     -2.621903      2.091499
  C      -1.824324     -2.536772      0.709228
  C      -2.754053     -2.201307     -0.464080
  C      -3.577900     -0.941855     -0.190027
  C      -4.299023     -1.062632      1.151826
  C      -3.297171     -1.306220      2.277579
  C     -10.271939     -5.918152      6.018652
  N      -8.900854     -6.359177      5.790030
  C      -7.896752     -5.334423      6.095661
  C      -7.834414     -4.167076      5.113233
  C      -7.326081     -4.447598      3.674788
  C      -8.395278     -5.218301      2.869097
  C      -8.037991     -5.439745      1.393474
  C      -7.411493     -4.184427      0.748426
  C      -7.744312     -2.945470      1.575548
  C      -7.119165     -3.065862      2.968565
  C      -3.413618     -0.661558      9.044394
  N      -3.287924     -1.606351      7.943522
  C      -2.218044     -2.584163      8.145744
  C      -2.119552     -3.538710      6.950525
  C      -2.975573     -4.845389      6.924696
  C      -2.271204     -5.949292      7.774859
  C      -2.681509     -5.951763      9.250305
  C      -4.166227     -6.339959      9.387590
  C      -4.956313     -5.932102      8.132074
  C      -4.398684     -4.649860      7.518772
  H       1.977666     -2.204026      3.220638
  H       2.114030     -1.307730      1.673174
  H       1.088773     -2.751124      1.774762
  H       0.610619     -0.109685      2.976654
  H      -0.022086     -1.927672      4.549479
  H      -1.279747     -0.798605      4.014128
  H      -0.774913     -3.627505      2.908147
  H      -1.970466     -3.148712      4.098793
  H      -1.245833     -3.453688      0.508026
  H      -1.077416     -1.733050      0.810889
  H      -2.153812     -2.076773     -1.380172
  H      -3.450871     -3.032007     -0.663558
  H      -4.292050     -0.767049     -1.010816
  H      -2.907385     -0.064286     -0.160037
  H      -4.891437     -0.156522      1.357404
  H      -5.009075     -1.906071      1.115233
  H      -3.777900     -1.322594      3.263394
  H      -2.573465     -0.473763      2.283720
  H     -10.433615     -5.465724      7.021239
  H     -10.556585     -5.166582      5.267706
  H     -10.956513     -6.770566      5.908368
  H      -8.715217     -7.173196      6.377603
  H      -8.055612     -4.904505      7.111013
  H      -6.914763     -5.825456      6.120117
  H      -7.138642     -3.430328      5.548707
  H      -8.814159     -3.662506      5.053199
  H      -8.657115     -6.159026      3.369272
  H      -9.310736     -4.607276      2.927697
  H      -8.959375     -5.718932      0.857309
  H      -7.357739     -6.298422      1.286366
  H      -7.747528     -4.072814     -0.293618
  H      -6.313805     -4.281843      0.715883
  H      -8.838797     -2.824526      1.644182
  H      -7.364542     -2.033992      1.088418
  H      -6.036897     -2.899809      2.863910
  H      -7.497388     -2.260002      3.617054
  H      -3.754896     -1.192451      9.946813
  H      -4.166321      0.099893      8.797411
  H      -2.464646     -0.144013      9.303032
  H      -3.106122     -1.101112      7.072467
  H      -2.434066     -3.120307      9.082856
  H      -1.234254     -2.088099      8.304511
  H      -2.398692     -2.955350      6.061577
  H      -1.068444     -3.835086      6.803377
  H      -1.178562     -5.862734      7.673108
  H      -2.548495     -6.937987      7.374184
  H      -2.047082     -6.655168      9.811058
  H      -2.502371     -4.964702      9.699388
  H      -4.256387     -7.426581      9.546799
  H      -4.598832     -5.857840     10.278368
  H      -6.021333     -5.805507      8.374916
  H      -4.908193     -6.735839      7.377449
  H      -4.379237     -3.856771      8.281370
  H      -5.065545     -4.287053      6.726407
  N      -4.532921     -2.620131      4.961526
  H      -5.212271     -1.939886      4.614950
  H      -4.498931     -2.513702      5.978064
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902375413847
  N      -3.436307     -3.795398      2.246173
  C      -3.405738     -4.866601      1.249600
  C      -2.874521     -6.150379      1.863315
  N      -3.670774     -6.455738      3.069976
  C      -4.955522     -7.124897      2.753643
  C      -6.012446     -6.635773      3.735894
  N      -6.020951     -5.171756      3.717263
  Mo     -4.202364     -4.412281      4.003883
  N      -3.112703     -5.270233      5.500743
  C      -2.129515     -6.191647      4.937412
  C      -2.879662     -7.198037      4.078687
  H      -1.563598     -6.738823      5.704830
  H      -1.365657     -5.674858      4.319242
  H      -3.580698     -7.749999      4.720271
  H      -2.208806     -7.922460      3.580873
  H      -6.988522     -7.060397      3.461361
  H      -5.779850     -7.035850      4.742716
  H      -5.251712     -6.836437      1.735966
  H      -4.833952     -8.223070      2.780336
  H      -2.791023     -4.623252      0.374820
  H      -4.427740     -5.048513      0.863501
  H      -1.833797     -5.989766      2.180355
  H      -2.895999     -7.001649      1.155695
  C       1.416690     -1.824211      2.331633
  N       0.260843     -0.991365      2.644692
  C      -0.614160     -1.578614      3.663989
  C      -1.434086     -2.785936      3.202172
  C      -2.510568     -2.623372      2.092185
  C      -1.820861     -2.542470      0.710300
  C      -2.747926     -2.210771     -0.466431
  C      -3.575232     -0.952429     -0.197658
  C      -4.299319     -1.071746      1.142737
  C      -3.299058     -1.308808      2.271313
  C     -10.277253     -5.895531      6.022309
  N      -8.908642     -6.345314      5.796050
  C      -7.898822     -5.324382      6.095884
  C      -7.832035     -4.161047      5.108958
  C      -7.325353     -4.448647      3.671651
  C      -8.396682     -5.221519      2.870936
  C      -8.044155     -5.447359      1.394929
  C      -7.424919     -4.192126      0.742295
  C      -7.750648     -2.951622      1.570206
  C      -7.115606     -3.070438      2.958756
  C      -3.395236     -0.667030      9.059493
  N      -3.279210     -1.611151      7.956518
  C      -2.209810     -2.591474      8.152186
  C      -2.115900     -3.541480      6.953014
  C      -2.971839     -4.847532      6.926112
  C      -2.269875     -5.952804      7.776528
  C      -2.688402     -5.962012      9.249618
  C      -4.172851     -6.353968      9.376624
  C      -4.958617     -5.935129      8.121729
  C      -4.395675     -4.650802      7.517769
  H       1.976683     -2.162086      3.230463
  H       2.105745     -1.269239      1.680266
  H       1.095965     -2.723304      1.785119
  H       0.586985     -0.083796      2.979141
  H      -0.028390     -1.908838      4.552921
  H      -1.295636     -0.790834      4.017005
  H      -0.765332     -3.614271      2.909021
  H      -1.965839     -3.148198      4.098787
  H      -1.241930     -3.460049      0.513323
  H      -1.074877     -1.737736      0.810635
  H      -2.144944     -2.087051     -1.380855
  H      -3.442837     -3.042822     -0.666751
  H      -4.287850     -0.781554     -1.020624
  H      -2.907059     -0.073058     -0.168162
  H      -4.894608     -0.166643      1.344524
  H      -5.007153     -1.917141      1.106738
  H      -3.781630     -1.321935      3.256257
  H      -2.577036     -0.474878      2.275095
  H     -10.436325     -5.436338      7.022255
  H     -10.557817     -5.146813      5.266979
  H     -10.966551     -6.744784      5.917093
  H      -8.727212     -7.157106      6.387999
  H      -8.053782     -4.889276      7.109654
  H      -6.919445     -5.820633      6.120972
  H      -7.132813     -3.425986      5.541765
  H      -8.809724     -3.652658      5.047431
  H      -8.657213     -6.160666      3.374791
  H      -9.312027     -4.610387      2.930258
  H      -8.966527     -5.732107      0.863422
  H      -7.361137     -6.303940      1.288748
  H      -7.770750     -4.082255     -0.296728
  H      -6.327508     -4.288924      0.699006
  H      -8.844470     -2.829328      1.646599
  H      -7.373286     -2.041298      1.078975
  H      -6.032942     -2.912627      2.844281
  H      -7.482723     -2.259351      3.607122
  H      -3.732828     -1.197894      9.963293
  H      -4.146851      0.097169      8.817683
  H      -2.442858     -0.153100      9.312674
  H      -3.097661     -1.104523      7.086078
  H      -2.422880     -3.130382      9.088371
  H      -1.225061     -2.096587      8.308939
  H      -2.398554     -2.955000      6.067145
  H      -1.065481     -3.837826      6.800877
  H      -1.176866     -5.863565      7.680651
  H      -2.543143     -6.940349      7.370369
  H      -2.055844     -6.666492      9.811135
  H      -2.513954     -4.976232      9.703493
  H      -4.261440     -7.442365      9.524459
  H      -4.610190     -5.882109     10.270594
  H      -6.023736     -5.806188      8.362832
  H      -4.911534     -6.733993      7.361922
  H      -4.376278     -3.861114      8.283714
  H      -5.059057     -4.282302      6.724897
  N      -4.534848     -2.618877      4.955537
  H      -5.214194     -1.941245      4.603736
  H      -4.503667     -2.506462      5.971621
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902395134261
  N      -3.430149     -3.800264      2.253011
  C      -3.405869     -4.869690      1.254643
  C      -2.876208     -6.155198      1.865861
  N      -3.670955     -6.459664      3.073823
  C      -4.955605     -7.129593      2.758211
  C      -6.013946     -6.638725      3.737696
  N      -6.021822     -5.174649      3.717093
  Mo     -4.202581     -4.416187      4.008265
  N      -3.107122     -5.269113      5.501769
  C      -2.125975     -6.192417      4.937262
  C      -2.878727     -7.200581      4.082804
  H      -1.557133     -6.737351      5.704136
  H      -1.364891     -5.675892      4.315705
  H      -3.579349     -7.749516      4.727461
  H      -2.209873     -7.927290      3.585595
  H      -6.989478     -7.063451      3.461355
  H      -5.783735     -7.037303      4.745672
  H      -5.250332     -6.843402      1.739442
  H      -4.834038     -8.227704      2.787626
  H      -2.792154     -4.627229      0.379013
  H      -4.429469     -5.048350      0.870938
  H      -1.834489     -5.997171      2.180818
  H      -2.901433     -7.005774      1.157603
  C       1.412876     -1.788747      2.341375
  N       0.246614     -0.968570      2.649118
  C      -0.624276     -1.563585      3.667516
  C      -1.432399     -2.778118      3.204632
  C      -2.509190     -2.625348      2.093382
  C      -1.816700     -2.549225      0.712327
  C      -2.739652     -2.220705     -0.468809
  C      -3.571106     -0.963824     -0.206022
  C      -4.299375     -1.081975      1.132242
  C      -3.301428     -1.311914      2.264326
  C     -10.283341     -5.873544      6.022639
  N      -8.916625     -6.331508      5.801132
  C      -7.902162     -5.313567      6.095547
  C      -7.830721     -4.154652      5.103829
  C      -7.325580     -4.450158      3.667892
  C      -8.399236     -5.224661      2.872164
  C      -8.051765     -5.455178      1.395824
  C      -7.439714     -4.200407      0.735223
  C      -7.756728     -2.958063      1.564005
  C      -7.112057     -3.075904      2.948066
  C      -3.371599     -0.672831      9.077620
  N      -3.268505     -1.616318      7.972408
  C      -2.198366     -2.598416      8.158060
  C      -2.112200     -3.543238      6.954194
  C      -2.967590     -4.848885      6.928158
  C      -2.267187     -5.955290      7.778320
  C      -2.694152     -5.972086      9.248843
  C      -4.178062     -6.369098      9.365043
  C      -4.959433     -5.938451      8.111172
  C      -4.391355     -4.651079      7.518682
  H       1.974753     -2.117009      3.242592
  H       2.096884     -1.228074      1.689543
  H       1.104003     -2.693553      1.797397
  H       0.561205     -0.056479      2.982340
  H      -0.036721     -1.888050      4.557379
  H      -1.313571     -0.782124      4.019426
  H      -0.755785     -3.599952      2.910760
  H      -1.961456     -3.146758      4.099669
  H      -1.237829     -3.467885      0.520137
  H      -1.071125     -1.744043      0.811877
  H      -2.132724     -2.097135     -1.380666
  H      -3.432144     -3.054151     -0.671415
  H      -4.281347     -0.797183     -1.031915
  H      -2.905728     -0.082352     -0.176177
  H      -4.898048     -0.178111      1.329614
  H      -5.004624     -1.929596      1.096388
  H      -3.786293     -1.320976      3.248158
  H      -2.580999     -0.476562      2.265588
  H     -10.441245     -5.406074      7.018929
  H     -10.559562     -5.129224      5.261375
  H     -10.976574     -6.720289      5.923094
  H      -8.739795     -7.140049      6.398947
  H      -8.054253     -4.873158      7.107477
  H      -6.925050     -5.814274      6.121988
  H      -7.128201     -3.421039      5.533731
  H      -8.806244     -3.642226      5.040509
  H      -8.659242     -6.161989      3.379725
  H      -9.314120     -4.612833      2.932280
  H      -8.975009     -5.745800      0.869091
  H      -7.365872     -6.309605      1.290723
  H      -7.796627     -4.091885     -0.300204
  H      -6.342856     -4.297546      0.679628
  H      -8.849702     -2.833134      1.648073
  H      -7.380774     -2.049346      1.068659
  H      -6.029011     -2.926963      2.823818
  H      -7.467249     -2.259306      3.596192
  H      -3.700986     -1.204179      9.984164
  H      -4.124280      0.092940      8.844217
  H      -2.415509     -0.161289      9.321302
  H      -3.091307     -1.108792      7.101468
  H      -2.406163     -3.141162      9.093225
  H      -1.212675     -2.104194      8.310870
  H      -2.400892     -2.953484      6.072347
  H      -1.062817     -3.839127      6.794115
  H      -1.173912     -5.862737      7.688228
  H      -2.535540     -6.941789      7.366378
  H      -2.062897     -6.677399      9.810817
  H      -2.525392     -4.987878      9.708345
  H      -4.264555     -7.459241      9.500949
  H      -4.620407     -5.908227     10.262296
  H      -6.024703     -5.808210      8.350687
  H      -4.912915     -6.731479      7.345259
  H      -4.370428     -3.866771      8.289986
  H      -5.051621     -4.274535      6.726773
  N      -4.537695     -2.617126      4.949093
  H      -5.220433     -1.945817      4.592000
  H      -4.511577     -2.499161      5.964649
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902413111126
  N      -3.424840     -3.804799      2.258133
  C      -3.405748     -4.872712      1.258252
  C      -2.878351     -6.160087      1.867465
  N      -3.671768     -6.462927      3.076809
  C      -4.956340     -7.133672      2.762371
  C      -6.015585     -6.641446      3.739854
  N      -6.022573     -5.177485      3.718066
  Mo     -4.202898     -4.418884      4.011363
  N      -3.101673     -5.266416      5.501662
  C      -2.123017     -6.192249      4.936360
  C      -2.878490     -7.202120      4.086253
  H      -1.551748     -6.735224      5.702818
  H      -1.364261     -5.676291      4.311711
  H      -3.578630     -7.748050      4.733992
  H      -2.211671     -7.931269      3.589853
  H      -6.990796     -7.065948      3.462003
  H      -5.787502     -7.038911      4.748776
  H      -5.250238     -6.849265      1.742832
  H      -4.834605     -8.231729      2.793817
  H      -2.792561     -4.631162      0.382114
  H      -4.430575     -5.048170      0.876067
  H      -1.835524     -6.005452      2.180246
  H      -2.907903     -7.010136      1.158820
  C       1.408500     -1.751830      2.351252
  N       0.231531     -0.945032      2.653444
  C      -0.635320     -1.548124      3.670636
  C      -1.431287     -2.770054      3.206708
  C      -2.507906     -2.627105      2.093716
  C      -1.811794     -2.555722      0.713969
  C      -2.729710     -2.230190     -0.472118
  C      -3.565824     -0.975091     -0.215659
  C      -4.299157     -1.092417      1.119949
  C      -3.304272     -1.315075      2.256131
  C     -10.288237     -5.853705      6.024035
  N      -8.923133     -6.318830      5.807114
  C      -7.904875     -5.303129      6.096064
  C      -7.829734     -4.148681      5.099534
  C      -7.325907     -4.451952      3.664869
  C      -8.401261     -5.228740      2.874179
  C      -8.058461     -5.464120      1.397697
  C      -7.454053     -4.209817      0.728979
  C      -7.763230     -2.965586      1.558000
  C      -7.109773     -3.081735      2.937949
  C      -3.346008     -0.680268      9.097909
  N      -3.254080     -1.621032      7.989153
  C      -2.185526     -2.606957      8.165620
  C      -2.107019     -3.546146      6.956763
  C      -2.963792     -4.850241      6.929697
  C      -2.266832     -5.959193      7.779189
  C      -2.701567     -5.982959      9.247260
  C      -4.186129     -6.380260      9.354052
  C      -4.962174     -5.939286      8.100377
  C      -4.387737     -4.650185      7.517866
  H       1.972192     -2.070117      3.254889
  H       2.087200     -1.185118      1.699097
  H       1.112176     -2.662340      1.809786
  H       0.534299     -0.028555      2.985604
  H      -0.046380     -1.866638      4.561710
  H      -1.332660     -0.773184      4.021123
  H      -0.746680     -3.585230      2.912541
  H      -1.957665     -3.144136      4.100748
  H      -1.233056     -3.475521      0.526819
  H      -1.066423     -1.750379      0.813243
  H      -2.118167     -2.106201     -1.380834
  H      -3.419267     -3.065246     -0.677774
  H      -4.273012     -0.812786     -1.045005
  H      -2.903539     -0.091364     -0.184768
  H      -4.901652     -0.190067      1.312521
  H      -5.001478     -1.942455      1.083737
  H      -3.792055     -1.320380      3.238545
  H      -2.585664     -0.478129      2.255401
  H     -10.444946     -5.377731      7.016448
  H     -10.561035     -5.114402      5.256690
  H     -10.984673     -6.698518      5.930716
  H      -8.750373     -7.123631      6.411172
  H      -8.054458     -4.857785      7.106203
  H      -6.929537     -5.807343      6.123652
  H      -7.124683     -3.415806      5.526335
  H      -8.803431     -3.632899      5.034473
  H      -8.660472     -6.164284      3.385476
  H      -9.315971     -4.616619      2.934958
  H      -8.982134     -5.761458      0.875608
  H      -7.369047     -6.315909      1.294045
  H      -7.822156     -4.103022     -0.302711
  H      -6.357859     -4.306915      0.661092
  H      -8.855399     -2.838426      1.648892
  H      -7.388743     -2.058553      1.058477
  H      -6.026636     -2.939944      2.804684
  H      -7.454562     -2.260116      3.585388
  H      -3.669454     -1.213742     10.005357
  H      -4.098833      0.087886      8.873005
  H      -2.386580     -0.172136      9.335273
  H      -3.079740     -1.111749      7.118669
  H      -2.391269     -3.154236      9.098621
  H      -1.198285     -2.115568      8.317004
  H      -2.398918     -2.952492      6.078526
  H      -1.058874     -3.843125      6.790548
  H      -1.173180     -5.865351      7.694807
  H      -2.531786     -6.944196      7.361581
  H      -2.073308     -6.691388      9.808720
  H      -2.535138     -5.001298      9.713046
  H      -4.273903     -7.471258      9.481852
  H      -4.631821     -5.925788     10.252934
  H      -6.027599     -5.806928      8.337884
  H      -4.916417     -6.727614      7.329624
  H      -4.364995     -3.870856      8.294065
  H      -5.044120     -4.265827      6.726399
  N      -4.540973     -2.614447      4.941643
  H      -5.225385     -1.948459      4.577842
  H      -4.515399     -2.488603      5.956249
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902426927914
  N      -3.421692     -3.808853      2.262828
  C      -3.406166     -4.875282      1.261510
  C      -2.881576     -6.164518      1.869149
  N      -3.674119     -6.465630      3.079557
  C      -4.958522     -7.136936      2.766029
  C      -6.018350     -6.644109      3.742247
  N      -6.024016     -5.180315      3.720517
  Mo     -4.204308     -4.421037      4.014668
  N      -3.098597     -5.263923      5.502267
  C      -2.122319     -6.192246      4.936244
  C      -2.880130     -7.203348      4.089585
  H      -1.549398     -6.733998      5.702324
  H      -1.365175     -5.677069      4.309156
  H      -3.579825     -7.746937      4.739794
  H      -2.214947     -7.934628      3.594062
  H      -6.993330     -7.068088      3.462937
  H      -5.792312     -7.041365      4.751753
  H      -5.252029     -6.853256      1.746137
  H      -4.836609     -8.234980      2.798208
  H      -2.792658     -4.634400      0.385492
  H      -4.431594     -5.047833      0.879462
  H      -1.837673     -6.013706      2.180006
  H      -2.915345     -7.013989      1.160053
  C       1.404845     -1.722447      2.359289
  N       0.219213     -0.926786      2.657215
  C      -0.644422     -1.536620      3.673110
  C      -1.430741     -2.764529      3.208666
  C      -2.507400     -2.629224      2.094562
  C      -1.808444     -2.562110      0.715842
  C      -2.722124     -2.239037     -0.474333
  C      -3.562164     -0.985456     -0.223175
  C      -4.299427     -1.101819      1.110397
  C      -3.306862     -1.318227      2.249779
  C     -10.294587     -5.842425      6.018562
  N      -8.929921     -6.311970      5.807757
  C      -7.910134     -5.297425      6.095338
  C      -7.831292     -4.145412      5.096430
  C      -7.326768     -4.453508      3.663050
  C      -8.403038     -5.230518      2.874142
  C      -8.062427     -5.468208      1.397665
  C      -7.462578     -4.213901      0.724584
  C      -7.765656     -2.968941      1.554802
  C      -7.107662     -3.085669      2.932467
  C      -3.322203     -0.684686      9.113638
  N      -3.240804     -1.623623      8.002509
  C      -2.172761     -2.611826      8.169438
  C      -2.103031     -3.547239      6.957103
  C      -2.960491     -4.850526      6.931352
  C      -2.264869     -5.960851      7.779979
  C      -2.704509     -5.989814      9.246454
  C      -4.189324     -6.387849      9.347374
  C      -4.962349     -5.939419      8.094425
  C      -4.383824     -4.648806      7.519320
  H       1.969752     -2.033139      3.264796
  H       2.079296     -1.150326      1.707436
  H       1.118992     -2.637126      1.819184
  H       0.512483     -0.007076      2.988987
  H      -0.054571     -1.850322      4.565275
  H      -1.348318     -0.766997      4.022242
  H      -0.739810     -3.574267      2.914207
  H      -1.954472     -3.141904      4.102501
  H      -1.230027     -3.482989      0.532872
  H      -1.062933     -1.756894      0.814769
  H      -2.106688     -2.114480     -1.380345
  H      -3.409082     -3.075549     -0.682564
  H      -4.266905     -0.826980     -1.055325
  H      -2.902471     -0.099839     -0.191647
  H      -4.905033     -0.200696      1.298909
  H      -4.999328     -1.953891      1.074308
  H      -3.796837     -1.320119      3.231086
  H      -2.589672     -0.480043      2.246918
  H     -10.452483     -5.359940      7.007616
  H     -10.564009     -5.107354      5.245979
  H     -10.992561     -6.686359      5.928888
  H      -8.761068     -7.113926      6.416764
  H      -8.059960     -4.849627      7.104357
  H      -6.935716     -5.803413      6.124683
  H      -7.125033     -3.413207      5.522217
  H      -8.803623     -3.627211      5.029281
  H      -8.662845     -6.165154      3.386859
  H      -9.317268     -4.617614      2.935200
  H      -8.985916     -5.769929      0.877880
  H      -7.370452     -6.318047      1.294940
  H      -7.838820     -4.106910     -0.304169
  H      -6.367023     -4.311669      0.647580
  H      -8.857205     -2.839161      1.649386
  H      -7.390720     -2.063056      1.053515
  H      -6.024397     -2.948684      2.794318
  H      -7.445896     -2.261150      3.579726
  H      -3.637874     -1.219868     10.022869
  H      -4.076721      0.084252      8.897248
  H      -2.360289     -0.177807      9.343449
  H      -3.072689     -1.113634      7.131230
  H      -2.374641     -3.162628      9.101257
  H      -1.184113     -2.122339      8.317287
  H      -2.399096     -2.951133      6.081874
  H      -1.056146     -3.844921      6.784037
  H      -1.171043     -5.865491      7.699354
  H      -2.526647     -6.945151      7.358695
  H      -2.077703     -6.700183      9.807152
  H      -2.540216     -5.010079      9.716985
  H      -4.277781     -7.479426      9.469477
  H      -4.636785     -5.937845     10.247641
  H      -6.027742     -5.806069      8.331310
  H      -4.917443     -6.724116      7.319919
  H      -4.358269     -3.874183      8.300181
  H      -5.038157     -4.257604      6.729474
  N      -4.543191     -2.612077      4.936900
  H      -5.232742     -1.953873      4.569049
  H      -4.519636     -2.481711      5.950855
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902438860899
  N      -3.419413     -3.811945      2.264454
  C      -3.405499     -4.877390      1.262077
  C      -2.884003     -6.168340      1.868830
  N      -3.676307     -6.467664      3.079876
  C      -4.960770     -7.139013      2.767323
  C      -6.020344     -6.646153      3.743917
  N      -6.024704     -5.182436      3.723207
  Mo     -4.204945     -4.422246      4.015781
  N      -3.096881     -5.262322      5.501509
  C      -2.122533     -6.192896      4.935227
  C      -2.882124     -7.204441      4.090534
  H      -1.549122     -6.734382      5.701119
  H      -1.365907     -5.678745      4.306773
  H      -3.581635     -7.746576      4.742182
  H      -2.218015     -7.937302      3.595859
  H      -6.995437     -7.069427      3.464087
  H      -5.795242     -7.044020      4.753411
  H      -5.254864     -6.854837      1.747702
  H      -4.838826     -8.237103      2.798794
  H      -2.790886     -4.637082      0.386776
  H      -4.430922     -5.047675      0.878866
  H      -1.839199     -6.021302      2.178319
  H      -2.921318     -7.017313      1.159342
  C       1.401911     -1.699207      2.364808
  N       0.209364     -0.912847      2.659983
  C      -0.651292     -1.528552      3.674862
  C      -1.430008     -2.761123      3.209712
  C      -2.506586     -2.630757      2.094711
  C      -1.804948     -2.565366      0.717118
  C      -2.715001     -2.243534     -0.476239
  C      -3.558497     -0.991588     -0.228325
  C      -4.299117     -1.108565      1.103340
  C      -3.308789     -1.320946      2.245444
  C     -10.297130     -5.835583      6.017481
  N      -8.932499     -6.307355      5.810689
  C      -7.912361     -5.292621      6.096399
  C      -7.832091     -4.142870      5.095052
  C      -7.327052     -4.454862      3.662497
  C      -8.403992     -5.232529      2.875244
  C      -8.064834     -5.472715      1.398958
  C      -7.468586     -4.218610      0.722061
  C      -7.767981     -2.972868      1.552410
  C      -7.106993     -3.088881      2.928660
  C      -3.305655     -0.690028      9.125061
  N      -3.229123     -1.625795      8.011133
  C      -2.163264     -2.617042      8.172392
  C      -2.099227     -3.549694      6.957674
  C      -2.958953     -4.851288      6.931500
  C      -2.266168     -5.963409      7.779825
  C      -2.708804     -5.994295      9.245372
  C      -4.194785     -6.388933      9.343527
  C      -4.964917     -5.936607      8.090231
  C      -4.382052     -4.646498      7.518327
  H       1.968094     -2.004005      3.271507
  H       2.072563     -1.122330      1.713226
  H       1.124524     -2.616968      1.825498
  H       0.495036      0.009292      2.991665
  H      -0.060487     -1.838797      4.567598
  H      -1.360499     -0.763522      4.023345
  H      -0.734100     -3.566386      2.914875
  H      -1.951501     -3.140576      4.103931
  H      -1.226135     -3.486515      0.536696
  H      -1.059720     -1.759995      0.816850
  H      -2.096263     -2.117418     -1.379778
  H      -3.399503     -3.081299     -0.687333
  H      -4.261114     -0.835553     -1.062710
  H      -2.900992     -0.104422     -0.195359
  H      -4.907480     -0.208781      1.289320
  H      -4.996839     -1.962399      1.066291
  H      -3.801047     -1.321688      3.225625
  H      -2.593076     -0.481495      2.242167
  H     -10.455591     -5.347639      7.003740
  H     -10.565274     -5.104547      5.240647
  H     -10.995509     -6.679574      5.931702
  H      -8.765663     -7.106639      6.423805
  H      -8.062589     -4.842737      7.104414
  H      -6.938086     -5.798912      6.126929
  H      -7.125531     -3.410244      5.519474
  H      -8.803873     -3.623815      5.026233
  H      -8.664062     -6.166338      3.389338
  H      -9.317896     -4.619087      2.936193
  H      -8.988056     -5.778212      0.881001
  H      -7.370730     -6.320971      1.297454
  H      -7.850834     -4.112101     -0.304540
  H      -6.373498     -4.316415      0.638593
  H      -8.859141     -2.841571      1.649219
  H      -7.392879     -2.068021      1.049401
  H      -6.023848     -2.953815      2.787258
  H      -7.442070     -2.262522      3.575258
  H      -3.618807     -1.227695     10.033765
  H      -4.060240      0.080295      8.913894
  H      -2.342473     -0.184840      9.353380
  H      -3.063878     -1.114388      7.140260
  H      -2.364715     -3.170517      9.102787
  H      -1.173064     -2.130570      8.319461
  H      -2.395506     -2.951530      6.083882
  H      -1.053353     -3.849403      6.781639
  H      -1.172048     -5.868856      7.701992
  H      -2.527177     -6.947124      7.356753
  H      -2.084435     -6.707340      9.805435
  H      -2.543385     -5.016143      9.718794
  H      -4.286515     -7.480328      9.464578
  H      -4.642075     -5.938313     10.243579
  H      -6.030231     -5.801176      8.326283
  H      -4.921187     -6.720067      7.314383
  H      -4.354080     -3.874248      8.301543
  H      -5.034275     -4.251058      6.728949
  N      -4.543521     -2.609967      4.932593
  H      -5.235711     -1.956436      4.561420
  H      -4.517315     -2.474952      5.945830
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902448584289
  N      -3.417712     -3.814193      2.266345
  C      -3.404574     -4.878321      1.262657
  C      -2.886509     -6.171084      1.868555
  N      -3.679035     -6.469101      3.079647
  C      -4.963594     -7.139814      2.767408
  C      -6.022543     -6.647471      3.744949
  N      -6.025404     -5.183830      3.726080
  Mo     -4.205576     -4.423203      4.017415
  N      -3.096928     -5.262336      5.501599
  C      -2.124223     -6.194734      4.935117
  C      -2.885249     -7.205749      4.090831
  H      -1.551491     -6.737073      5.700908
  H      -1.367099     -5.681748      4.306354
  H      -3.584910     -7.747245      4.742877
  H      -2.221734     -7.939633      3.596829
  H      -6.997885     -7.069852      3.464853
  H      -5.797979     -7.046700      4.754037
  H      -5.258429     -6.854007      1.748423
  H      -4.841959     -8.238010      2.796981
  H      -2.787912     -4.638303      0.388749
  H      -4.429570     -5.046253      0.877131
  H      -1.840959     -6.027787      2.177209
  H      -2.926786     -7.019312      1.158334
  C       1.400293     -1.682712      2.368380
  N       0.202702     -0.903301      2.661821
  C      -0.655543     -1.523384      3.675994
  C      -1.428797     -2.759465      3.210541
  C      -2.505698     -2.632149      2.095394
  C      -1.802630     -2.568442      0.718354
  C      -2.710589     -2.248507     -0.477135
  C      -3.556547     -0.997640     -0.231962
  C      -4.298807     -1.114130      1.098817
  C      -3.309637     -1.323028      2.242622
  C     -10.300449     -5.833769      6.012631
  N      -8.935613     -6.306691      5.809126
  C      -7.915557     -5.292232      6.096223
  C      -7.833537     -4.142453      5.095123
  C      -7.327176     -4.455452      3.663099
  C      -8.404739     -5.232179      2.875595
  C      -8.065947     -5.472908      1.399381
  C      -7.470707     -4.218768      0.721419
  C      -7.767477     -2.973007      1.552680
  C      -7.106099     -3.089906      2.928702
  C      -3.294343     -0.691578      9.130247
  N      -3.221469     -1.626157      8.015423
  C      -2.156970     -2.619025      8.172628
  C      -2.097528     -3.550915      6.957136
  C      -2.958167     -4.851941      6.931770
  C      -2.265996     -5.964615      7.779604
  C      -2.708805     -5.996348      9.245130
  C      -4.195460     -6.388491      9.343613
  C      -4.965252     -5.935037      8.090505
  C      -4.380820     -4.645533      7.518792
  H       1.967155     -1.983768      3.275892
  H       2.068271     -1.101863      1.717570
  H       1.129275     -2.602298      1.828925
  H       0.482835      0.020530      2.993524
  H      -0.063825     -1.831066      4.569007
  H      -1.368779     -0.761915      4.024034
  H      -0.729233     -3.561266      2.915149
  H      -1.947984     -3.140159      4.105423
  H      -1.223094     -3.489569      0.540000
  H      -1.057902     -1.762589      0.818117
  H      -2.089838     -2.121678     -1.379187
  H      -3.393244     -3.087453     -0.689395
  H      -4.258130     -0.843967     -1.067646
  H      -2.900551     -0.109372     -0.199020
  H      -4.908981     -0.215154      1.282750
  H      -4.995071     -1.969202      1.062004
  H      -3.803254     -1.322660      3.222076
  H      -2.595086     -0.482600      2.238349
  H     -10.459984     -5.342998      6.997304
  H     -10.567307     -5.104870      5.233354
  H     -10.998883     -6.677855      5.928344
  H      -8.770752     -7.105117      6.423947
  H      -8.067048     -4.842667      7.104177
  H      -6.941349     -5.798648      6.127388
  H      -7.126967     -3.410229      5.520098
  H      -8.804886     -3.622751      5.025069
  H      -8.665755     -6.165830      3.389523
  H      -9.317976     -4.617764      2.936556
  H      -8.988985     -5.779679      0.881902
  H      -7.371078     -6.320558      1.298235
  H      -7.856290     -4.111383     -0.303853
  H      -6.375976     -4.317248      0.634281
  H      -8.858362     -2.839893      1.649883
  H      -7.390976     -2.068788      1.049582
  H      -6.022968     -2.955229      2.786758
  H      -7.440818     -2.263273      3.575167
  H      -3.605387     -1.229857     10.039365
  H      -4.048992      0.079525      8.922153
  H      -2.330313     -0.187116      9.356866
  H      -3.060314     -1.114788      7.143857
  H      -2.357087     -3.173516      9.102743
  H      -1.165525     -2.134496      8.317778
  H      -2.394599     -2.952101      6.084069
  H      -1.052332     -3.851656      6.778484
  H      -1.171791     -5.870265      7.702565
  H      -2.526563     -6.948349      7.356284
  H      -2.085387     -6.711055      9.804163
  H      -2.542017     -5.019150      9.719975
  H      -4.289258     -7.479644      9.465114
  H      -4.641441     -5.936353     10.243549
  H      -6.030287     -5.798461      8.327080
  H      -4.922809     -6.718402      7.314465
  H      -4.351080     -3.874200      8.302934
  H      -5.032637     -4.248399      6.729964
  N      -4.542730     -2.608424      4.931230
  H      -5.239592     -1.960369      4.559437
  H      -4.516632     -2.472825      5.944293
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902458575623
  N      -3.415736     -3.815959      2.266342
  C      -3.402236     -4.878989      1.261426
  C      -2.887744     -6.173500      1.866742
  N      -3.681229     -6.470614      3.077301
  C      -4.966122     -7.140135      2.764886
  C      -6.024058     -6.648720      3.744308
  N      -6.025701     -5.184967      3.727794
  Mo     -4.205624     -4.424352      4.017362
  N      -3.098523     -5.264543      5.500949
  C      -2.126809     -6.198261      4.934474
  C      -2.888587     -7.207944      4.089090
  H      -1.555688     -6.742249      5.700289
  H      -1.368362     -5.686342      4.306457
  H      -3.588886     -7.749467      4.740455
  H      -2.225133     -7.942296      3.595670
  H      -6.999854     -7.070176      3.464576
  H      -5.799154     -7.049761      4.752605
  H      -5.261949     -6.851772      1.746878
  H      -4.845065     -8.238487      2.791625
  H      -2.782723     -4.639221      0.389521
  H      -4.426391     -5.044810      0.872593
  H      -1.841733     -6.033542      2.175379
  H      -2.930018     -7.020914      1.155643
  C       1.399690     -1.670390      2.371189
  N       0.198333     -0.896570      2.664241
  C      -0.657707     -1.520853      3.677646
  C      -1.426899     -2.759308      3.211039
  C      -2.504194     -2.633048      2.095999
  C      -1.800123     -2.568445      0.719399
  C      -2.706877     -2.249266     -0.477234
  C      -3.554850     -0.999597     -0.232652
  C      -4.298017     -1.117294      1.097476
  C      -3.309674     -1.324765      2.242357
  C     -10.300137     -5.833607      6.014102
  N      -8.935188     -6.306621      5.811021
  C      -7.915331     -5.291738      6.097532
  C      -7.833552     -4.142228      5.096019
  C      -7.326979     -4.456009      3.664011
  C      -8.405550     -5.231894      2.876681
  C      -8.067179     -5.473651      1.400550
  C      -7.471629     -4.220057      0.721672
  C      -7.766926     -2.973883      1.552845
  C      -7.105903     -3.090641      2.929127
  C      -3.289810     -0.692954      9.128891
  N      -3.217081     -1.627189      8.014156
  C      -2.154137     -2.621258      8.170811
  C      -2.096596     -3.553712      6.955761
  C      -2.958972     -4.853605      6.930941
  C      -2.268317     -5.966671      7.779186
  C      -2.710024     -5.996216      9.245162
  C      -4.197649     -6.384378      9.345722
  C      -4.967264     -5.932131      8.092096
  C      -4.381272     -4.644403      7.517982
  H       1.967079     -1.969589      3.278983
  H       2.065578     -1.085818      1.721557
  H       1.133472     -2.590728      1.830597
  H       0.474170      0.028344      2.996536
  H      -0.064918     -1.827349      4.570354
  H      -1.374088     -0.762607      4.026211
  H      -0.724539     -3.558193      2.914600
  H      -1.944035     -3.141380      4.106511
  H      -1.219021     -3.488688      0.541465
  H      -1.056566     -1.761596      0.820200
  H      -2.084848     -2.120908     -1.378189
  H      -3.387980     -3.089088     -0.690873
  H      -4.255950     -0.846924     -1.068926
  H      -2.900029     -0.110480     -0.199085
  H      -4.909674     -0.219239      1.281026
  H      -4.993034     -1.973397      1.059900
  H      -3.804573     -1.325244      3.221159
  H      -2.596346     -0.483319      2.238572
  H     -10.459157     -5.340480      6.997681
  H     -10.567752     -5.106738      5.233183
  H     -10.998250     -6.678210      5.932401
  H      -8.770384     -7.104339      6.426802
  H      -8.067004     -4.842008      7.105362
  H      -6.940896     -5.797766      6.128425
  H      -7.126993     -3.409812      5.520725
  H      -8.804956     -3.622732      5.025480
  H      -8.667344     -6.165216      3.390783
  H      -9.317972     -4.616308      2.937497
  H      -8.990423     -5.780500      0.883489
  H      -7.372578     -6.321546      1.299829
  H      -7.858637     -4.112401     -0.303039
  H      -6.377081     -4.319281      0.633102
  H      -8.857646     -2.839353      1.649762
  H      -7.389093     -2.070411      1.049395
  H      -6.022873     -2.955148      2.787445
  H      -7.441945     -2.264134      3.575097
  H      -3.602286     -1.230846     10.037805
  H      -4.043275      0.079215      8.920392
  H      -2.325528     -0.189389      9.356834
  H      -3.057631     -1.116366      7.142046
  H      -2.354366     -3.175372      9.101183
  H      -1.161684     -2.138440      8.315156
  H      -2.392486     -2.954872      6.082293
  H      -1.051845     -3.856097      6.776991
  H      -1.173956     -5.874113      7.701982
  H      -2.530422     -6.950601      7.357304
  H      -2.087830     -6.712168      9.803961
  H      -2.540332     -5.019126      9.719232
  H      -4.294312     -7.474964      9.469965
  H      -4.641623     -5.928466     10.244730
  H      -6.032026     -5.793702      8.328885
  H      -4.926150     -6.716898      7.317353
  H      -4.350072     -3.872113      8.301207
  H      -5.032831     -4.247517      6.728877
  N      -4.540503     -2.607794      4.929813
  H      -5.239329     -1.962089      4.557581
  H      -4.514078     -2.472536      5.942902
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902471233679
  N      -3.412431     -3.817644      2.266594
  C      -3.398333     -4.878887      1.259827
  C      -2.888944     -6.175838      1.864345
  N      -3.684199     -6.472250      3.073555
  C      -4.969760     -7.139281      2.760060
  C      -6.026057     -6.649320      3.742180
  N      -6.026132     -5.185469      3.729100
  Mo     -4.205357     -4.425860      4.017243
  N      -3.101907     -5.269436      5.500497
  C      -2.131358     -6.204602      4.934227
  C      -2.893903     -7.211480      4.085996
  H      -1.563587     -6.751768      5.700269
  H      -1.370159     -5.694117      4.308357
  H      -3.595630     -7.753432      4.735476
  H      -2.230308     -7.946059      3.593081
  H      -7.002643     -7.069372      3.463256
  H      -5.800182     -7.053014      4.749195
  H      -5.266543     -6.846709      1.743502
  H      -4.850047     -8.237895      2.782421
  H      -2.774165     -4.639462      0.391175
  H      -4.421115     -5.041406      0.865827
  H      -1.842589     -6.040024      2.173722
  H      -2.933179     -7.021977      1.151814
  C       1.399500     -1.656556      2.373764
  N       0.194162     -0.889093      2.667299
  C      -0.658942     -1.518537      3.679900
  C      -1.423548     -2.759534      3.211614
  C      -2.501414     -2.633922      2.096987
  C      -1.796703     -2.568444      0.720636
  C      -2.702898     -2.251039     -0.476899
  C      -3.552530     -1.002275     -0.233209
  C      -4.295896     -1.120263      1.096715
  C      -3.308087     -1.326224      2.242435
  C     -10.299136     -5.835508      6.016177
  N      -8.934382     -6.308470      5.811382
  C      -7.914226     -5.294058      6.098644
  C      -7.832979     -4.143156      5.098623
  C      -7.326736     -4.455788      3.666093
  C      -8.406844     -5.229896      2.878676
  C      -8.069052     -5.471994      1.402435
  C      -7.471160     -4.219326      0.723863
  C      -7.765295     -2.972757      1.554870
  C      -7.106021     -3.089791      2.932124
  C      -3.288858     -0.691518      9.120770
  N      -3.215507     -1.627864      8.008292
  C      -2.154507     -2.622966      8.167201
  C      -2.097205     -3.557696      6.953909
  C      -2.961011     -4.856771      6.929840
  C      -2.271128     -5.969883      7.778248
  C      -2.708714     -5.995844      9.245626
  C      -4.197635     -6.377892      9.351760
  C      -4.968789     -5.930288      8.097470
  C      -4.383010     -4.645242      7.517203
  H       1.967324     -1.954916      3.281553
  H       2.063187     -1.067208      1.726195
  H       1.138459     -2.576962      1.830746
  H       0.465239      0.036906      3.000461
  H      -0.064510     -1.824004      4.571857
  H      -1.378871     -0.764247      4.029646
  H      -0.718006     -3.554963      2.913633
  H      -1.937969     -3.143945      4.107573
  H      -1.213286     -3.487348      0.543291
  H      -1.054928     -1.759971      0.822042
  H      -2.080124     -2.121927     -1.377225
  H      -3.382656     -3.091829     -0.690801
  H      -4.253672     -0.850895     -1.069686
  H      -2.898607     -0.112482     -0.200070
  H      -4.908585     -0.222808      1.279811
  H      -4.990023     -1.977102      1.059123
  H      -3.804105     -1.327391      3.220591
  H      -2.595928     -0.483832      2.238853
  H     -10.456556     -5.341671      6.999655
  H     -10.568150     -5.109297      5.235117
  H     -10.997164     -6.680351      5.936356
  H      -8.769234     -7.107049      6.425951
  H      -8.065428     -4.845783      7.107168
  H      -6.939756     -5.800121      6.127907
  H      -7.126124     -3.411413      5.523989
  H      -8.804477     -3.623843      5.028679
  H      -8.669635     -6.163093      3.392503
  H      -9.318031     -4.612603      2.939737
  H      -8.992994     -5.776871      0.885439
  H      -7.376143     -6.321188      1.301460
  H      -7.857721     -4.110901     -0.300927
  H      -6.376719     -4.320093      0.635834
  H      -8.855876     -2.836394      1.650510
  H      -7.385291     -2.070084      1.051614
  H      -6.023070     -2.952442      2.792237
  H      -7.445234     -2.264283      3.577722
  H      -3.605087     -1.226337     10.030218
  H      -4.039530      0.082392      8.908647
  H      -2.324055     -0.189596      9.350602
  H      -3.057242     -1.119477      7.134635
  H      -2.355663     -3.174970      9.098650
  H      -1.161064     -2.141801      8.310952
  H      -2.391407     -2.959691      6.079327
  H      -1.052630     -3.861434      6.776238
  H      -1.176722     -5.879842      7.698761
  H      -2.536448     -6.954105      7.359073
  H      -2.087626     -6.713707      9.803173
  H      -2.533371     -5.018837      9.717769
  H      -4.298083     -7.467389      9.482264
  H      -4.637790     -5.914868     10.248983
  H      -6.033095     -5.790024      8.335274
  H      -4.929249     -6.718260      7.325890
  H      -4.351386     -3.869618      8.297126
  H      -5.035243     -4.251804      6.726900
  N      -4.537264     -2.607581      4.929248
  H      -5.237862     -1.963611      4.557328
  H      -4.513423     -2.475389      5.942832
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902486576860
  N      -3.407961     -3.819504      2.266031
  C      -3.392497     -4.878673      1.257091
  C      -2.889120     -6.178337      1.860829
  N      -3.687286     -6.474535      3.067789
  C      -4.973864     -7.137963      2.751909
  C      -6.028440     -6.649934      3.737057
  N      -6.026989     -5.185898      3.728251
  Mo     -4.205138     -4.428451      4.015658
  N      -3.107561     -5.277585      5.499650
  C      -2.137897     -6.214072      4.933733
  C      -2.900689     -7.216991      4.081001
  H      -1.574707     -6.765397      5.700172
  H      -1.372938     -5.704925      4.311323
  H      -3.604741     -7.759614      4.727400
  H      -2.236740     -7.951500      3.588445
  H      -7.005971     -7.068274      3.459032
  H      -5.801180     -7.056776      4.742490
  H      -5.270938     -6.840010      1.736977
  H      -4.856179     -8.236913      2.768980
  H      -2.762341     -4.639655      0.392671
  H      -4.413379     -5.037316      0.856510
  H      -1.842802     -6.046625      2.172211
  H      -2.934472     -7.022931      1.146492
  C       1.399983     -1.642915      2.377588
  N       0.190937     -0.882062      2.673054
  C      -0.659032     -1.518009      3.684140
  C      -1.419218     -2.760779      3.212555
  C      -2.497702     -2.634752      2.098472
  C      -1.792762     -2.566467      0.722255
  C      -2.699368     -2.250407     -0.475340
  C      -3.550611     -1.002799     -0.231095
  C      -4.293435     -1.122218      1.098953
  C      -3.305560     -1.327793      2.244776
  C     -10.294555     -5.839552      6.023442
  N      -8.930117     -6.311372      5.813988
  C      -7.909722     -5.296941      6.100385
  C      -7.831075     -4.144494      5.101764
  C      -7.326856     -4.455188      3.667982
  C      -8.409127     -5.226866      2.880710
  C      -8.072250     -5.469062      1.404153
  C      -7.469393     -4.218158      0.726887
  C      -7.763084     -2.970852      1.556916
  C      -7.106819     -3.088038      2.935780
  C      -3.292401     -0.688399      9.103699
  N      -3.217293     -1.629649      7.995808
  C      -2.158009     -2.625142      8.160452
  C      -2.098933     -3.563978      6.950397
  C      -2.964714     -4.861845      6.927949
  C      -2.275995     -5.974742      7.777180
  C      -2.706610     -5.993501      9.246812
  C      -4.197323     -6.366678      9.362002
  C      -4.970824     -5.927968      8.106196
  C      -4.386188     -4.646946      7.516099
  H       1.968099     -1.942417      3.284821
  H       2.061688     -1.047820      1.733242
  H       1.143832     -2.562216      1.830334
  H       0.457297      0.044558      3.008252
  H      -0.062732     -1.823745      4.574745
  H      -1.382293     -0.768124      4.036392
  H      -0.710621     -3.552596      2.912257
  H      -1.930920     -3.148879      4.108379
  H      -1.206249     -3.483301      0.544371
  H      -1.053505     -1.755769      0.824749
  H      -2.076636     -2.120125     -1.375531
  H      -3.377912     -3.092093     -0.689366
  H      -4.252391     -0.852054     -1.067166
  H      -2.897633     -0.112289     -0.198187
  H      -4.906943     -0.225448      1.282763
  H      -4.986755     -1.979739      1.061030
  H      -3.802280     -1.330553      3.222501
  H      -2.594550     -0.484482      2.242042
  H     -10.448848     -5.345811      7.007473
  H     -10.566923     -5.113577      5.243294
  H     -10.992168     -6.684978      5.946207
  H      -8.762702     -7.111278      6.426187
  H      -8.059140     -4.850037      7.109763
  H      -6.934983     -5.802642      6.126810
  H      -7.123704     -3.413133      5.527090
  H      -8.803093     -3.625981      5.033868
  H      -8.673116     -6.159865      3.394265
  H      -9.318738     -4.607385      2.942312
  H      -8.997531     -5.769521      0.886904
  H      -7.382874     -6.320984      1.302377
  H      -7.852747     -4.109012     -0.299023
  H      -6.374895     -4.321411      0.642343
  H      -8.853607     -2.832572      1.650334
  H      -7.380433     -2.069084      1.054020
  H      -6.023910     -2.948227      2.798962
  H      -7.450299     -2.264039      3.581044
  H      -3.614372     -1.217628     10.014415
  H      -4.039200      0.087321      8.884593
  H      -2.327011     -0.188371      9.335606
  H      -3.058630     -1.125602      7.119732
  H      -2.361047     -3.173217      9.093836
  H      -1.163968     -2.144934      8.304070
  H      -2.390733     -2.967736      6.073807
  H      -1.054365     -3.869318      6.775490
  H      -1.181577     -5.889253      7.693042
  H      -2.547409     -6.959315      7.362758
  H      -2.086881     -6.713417      9.803179
  H      -2.522424     -5.015989      9.714534
  H      -4.303105     -7.454263      9.503665
  H      -4.632028     -5.892049     10.255782
  H      -6.034673     -5.785669      8.344959
  H      -4.932630     -6.721336      7.340061
  H      -4.354416     -3.865632      8.290312
  H      -5.039721     -4.259678      6.723765
  N      -4.533100     -2.608979      4.928251
  H      -5.232850     -1.963867      4.556606
  H      -4.513745     -2.481242      5.942615
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.902658589017
  N      -3.387332     -3.822550      2.264074
  C      -3.362310     -4.885687      1.257739
  C      -2.865674     -6.184428      1.870014
  N      -3.678023     -6.478921      3.068777
  C      -4.962753     -7.138972      2.736967
  C      -6.025182     -6.652748      3.714154
  N      -6.025965     -5.187047      3.710240
  Mo     -4.205265     -4.428570      4.008274
  N      -3.122874     -5.279855      5.506491
  C      -2.150471     -6.223313      4.953002
  C      -2.906223     -7.224222      4.091761
  H      -1.600333     -6.776935      5.727249
  H      -1.374436     -5.719803      4.339704
  H      -3.619720     -7.763300      4.730743
  H      -2.239134     -7.961458      3.607650
  H      -7.000131     -7.072385      3.429519
  H      -5.803367     -7.061314      4.720062
  H      -5.248948     -6.837125      1.720112
  H      -4.847937     -8.238311      2.752029
  H      -2.721777     -4.650542      0.399961
  H      -4.378427     -5.045194      0.846109
  H      -1.822960     -6.050832      2.192788
  H      -2.902079     -7.030090      1.156332
  C       1.416899     -1.631793      2.338919
  N       0.208932     -0.870331      2.637169
  C      -0.632711     -1.499681      3.659288
  C      -1.393896     -2.746953      3.202398
  C      -2.480333     -2.632941      2.093364
  C      -1.779543     -2.563428      0.714878
  C      -2.690565     -2.252003     -0.480902
  C      -3.543200     -1.005215     -0.236548
  C      -4.281482     -1.124619      1.096051
  C      -3.289657     -1.326453      2.239209
  C     -10.251829     -5.939221      6.020217
  N      -8.881521     -6.385804      5.795219
  C      -7.874763     -5.362780      6.098099
  C      -7.819198     -4.187226      5.125080
  C      -7.330794     -4.462077      3.679033
  C      -8.421398     -5.221037      2.890324
  C      -8.106181     -5.429397      1.403670
  C      -7.509071     -4.164663      0.748501
  C      -7.800057     -2.934830      1.605526
  C      -7.130412     -3.075778      2.976166
  C      -3.247815     -0.663491      9.076459
  N      -3.181391     -1.619531      7.980007
  C      -2.145661     -2.635755      8.169157
  C      -2.087620     -3.584998      6.966738
  C      -2.987087     -4.859919      6.935069
  C      -2.335117     -5.986885      7.794639
  C      -2.775687     -5.985805      9.261424
  C      -4.277041     -6.317383      9.368939
  C      -5.027832     -5.873588      8.101517
  C      -4.410470     -4.610063      7.506559
  H       1.990752     -1.924947      3.244714
  H       2.074124     -1.040214      1.686744
  H       1.158248     -2.554929      1.799215
  H       0.475563      0.059433      2.963267
  H      -0.029669     -1.797616      4.548056
  H      -1.355038     -0.748205      4.010488
  H      -0.685536     -3.539734      2.903328
  H      -1.900373     -3.129093      4.102836
  H      -1.188940     -3.477566      0.536366
  H      -1.044072     -1.748806      0.814830
  H      -2.070563     -2.122844     -1.383209
  H      -3.368574     -3.094995     -0.691171
  H      -4.248542     -0.857473     -1.070221
  H      -2.891803     -0.113343     -0.207403
  H      -4.895686     -0.228492      1.281124
  H      -4.972880     -1.983617      1.061558
  H      -3.784711     -1.327443      3.217809
  H      -2.579574     -0.482336      2.232986
  H     -10.409700     -5.469624      7.015516
  H     -10.537984     -5.200391      5.257151
  H     -10.937301     -6.793005      5.926856
  H      -8.698439     -7.197299      6.387351
  H      -8.024550     -4.939760      7.117749
  H      -6.892630     -5.854842      6.107559
  H      -7.113839     -3.458880      5.558671
  H      -8.797693     -3.678427      5.079549
  H      -8.673685     -6.166035      3.387683
  H      -9.332146     -4.606262      2.978348
  H      -9.039995     -5.713695      0.892476
  H      -7.421421     -6.280883      1.271729
  H      -7.897061     -4.036113     -0.273438
  H      -6.415094     -4.264938      0.657930
  H      -8.890296     -2.803472      1.712307
  H      -7.426435     -2.021553      1.116688
  H      -6.050157     -2.922293      2.833845
  H      -7.476964     -2.270334      3.642838
  H      -3.596403     -1.173237      9.988554
  H      -3.970748      0.128650      8.836831
  H      -2.273041     -0.185789      9.315943
  H      -2.998125     -1.128289      7.101288
  H      -2.373968     -3.170655      9.104410
  H      -1.144116     -2.174786      8.323616
  H      -2.346280     -2.986180      6.081726
  H      -1.048328     -3.918919      6.814109
  H      -1.238246     -5.930423      7.718890
  H      -2.630276     -6.965192      7.381314
  H      -2.179609     -6.720038      9.824927
  H      -2.565787     -5.011110      9.724337
  H      -4.413393     -7.399999      9.522357
  H      -4.706663     -5.820640     10.253169
  H      -6.090822     -5.706081      8.327885
  H      -4.998499     -6.674138      7.342393
  H      -4.372525     -3.821365      8.272788
  H      -5.047777     -4.219176      6.702650
  N      -4.540666     -2.612749      4.924498
  H      -5.222572     -1.954486      4.542491
  H      -4.547656     -2.494375      5.940375
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903092595869
  N      -3.370882     -3.825080      2.280827
  C      -3.349147     -4.887165      1.270592
  C      -2.870434     -6.193461      1.883291
  N      -3.694254     -6.485559      3.076410
  C      -4.982981     -7.132783      2.731634
  C      -6.049579     -6.644353      3.703404
  N      -6.040780     -5.176254      3.708473
  Mo     -4.215481     -4.429591      4.018268
  N      -3.151193     -5.301045      5.524730
  C      -2.180101     -6.250162      4.973188
  C      -2.936654     -7.242172      4.102430
  H      -1.641784     -6.812515      5.749506
  H      -1.394644     -5.751464      4.368029
  H      -3.658778     -7.777366      4.735069
  H      -2.271694     -7.982821      3.620742
  H      -7.024446     -7.056830      3.408754
  H      -5.838146     -7.059896      4.708623
  H      -5.258859     -6.821303      1.714806
  H      -4.879144     -8.233359      2.739907
  H      -2.696562     -4.658429      0.420323
  H      -4.362310     -5.035235      0.847899
  H      -1.828679     -6.069131      2.213232
  H      -2.908316     -7.035891      1.165760
  C       1.433964     -1.612037      2.285064
  N       0.227886     -0.855424      2.602716
  C      -0.593971     -1.487452      3.638826
  C      -1.359828     -2.737017      3.196686
  C      -2.466699     -2.630617      2.104758
  C      -1.784898     -2.552308      0.716900
  C      -2.714351     -2.243025     -0.465625
  C      -3.567879     -0.999238     -0.206611
  C      -4.285385     -1.124451      1.136973
  C      -3.275648     -1.325173      2.264746
  C     -10.263591     -5.961907      5.964568
  N      -8.880046     -6.382205      5.773507
  C      -7.900398     -5.337168      6.088282
  C      -7.845792     -4.167047      5.108729
  C      -7.343662     -4.446834      3.668402
  C      -8.432359     -5.202510      2.873324
  C      -8.101957     -5.424385      1.391731
  C      -7.475696     -4.173051      0.739935
  C      -7.778242     -2.932230      1.577738
  C      -7.136482     -3.061305      2.963548
  C      -3.271326     -0.656009      9.041750
  N      -3.211823     -1.634674      7.964158
  C      -2.161350     -2.635018      8.158863
  C      -2.102957     -3.599313      6.968284
  C      -2.998179     -4.877820      6.951753
  C      -2.322430     -6.000988      7.798075
  C      -2.719611     -5.991939      9.277046
  C      -4.216995     -6.323375      9.430967
  C      -5.000503     -5.903536      8.176094
  C      -4.413121     -4.639272      7.551362
  H       2.021639     -1.904996      3.182136
  H       2.079760     -1.016860      1.624719
  H       1.170590     -2.535135      1.747351
  H       0.494576      0.075600      2.924994
  H       0.025130     -1.783156      4.517272
  H      -1.312922     -0.738017      4.001579
  H      -0.654613     -3.528953      2.887260
  H      -1.851092     -3.115380      4.105743
  H      -1.189264     -3.460970      0.527325
  H      -1.055037     -1.731662      0.810139
  H      -2.107196     -2.110405     -1.376241
  H      -3.392610     -3.087780     -0.667719
  H      -4.287364     -0.853233     -1.028495
  H      -2.919368     -0.104928     -0.186194
  H      -4.898717     -0.230213      1.334369
  H      -4.973972     -1.985841      1.111328
  H      -3.758625     -1.327903      3.249560
  H      -2.567009     -0.480066      2.249426
  H     -10.453332     -5.487457      6.952086
  H     -10.547579     -5.235488      5.188744
  H     -10.929633     -6.830232      5.863637
  H      -8.691797     -7.186478      6.373830
  H      -8.079239     -4.908669      7.100910
  H      -6.910001     -5.810549      6.121316
  H      -7.150946     -3.430510      5.545327
  H      -8.829340     -3.669327      5.049737
  H      -8.695434     -6.142213      3.375097
  H      -9.338580     -4.579075      2.946577
  H      -9.034066     -5.694465      0.869526
  H      -7.429596     -6.287833      1.273137
  H      -7.833889     -4.052018     -0.293759
  H      -6.380849     -4.285273      0.682593
  H      -8.869912     -2.795160      1.661803
  H      -7.390766     -2.025834      1.086642
  H      -6.054598     -2.903450      2.842493
  H      -7.501316     -2.255049      3.619192
  H      -3.607877     -1.147744      9.968292
  H      -4.000217      0.127600      8.792033
  H      -2.296379     -0.168453      9.259964
  H      -3.043981     -1.158941      7.073464
  H      -2.372777     -3.157362      9.105310
  H      -1.164164     -2.158782      8.294992
  H      -2.367994     -3.009352      6.079055
  H      -1.062823     -3.930053      6.814411
  H      -1.228134     -5.941379      7.694070
  H      -2.627034     -6.980720      7.394540
  H      -2.106659     -6.723714      9.825522
  H      -2.493537     -5.014414      9.726442
  H      -4.347979     -7.403295      9.606760
  H      -4.624966     -5.811359     10.316795
  H      -6.059483     -5.744489      8.425283
  H      -4.979639     -6.712702      7.425614
  H      -4.372070     -3.838928      8.305013
  H      -5.073891     -4.271989      6.755725
  N      -4.535885     -2.619337      4.950307
  H      -5.200544     -1.940524      4.573463
  H      -4.544810     -2.512146      5.967655
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903347312674
  N      -3.357045     -3.820855      2.295402
  C      -3.340428     -4.878383      1.280483
  C      -2.870179     -6.190412      1.888360
  N      -3.698037     -6.485112      3.078177
  C      -4.988556     -7.124686      2.725474
  C      -6.057350     -6.637534      3.693737
  N      -6.042099     -5.169648      3.706553
  Mo     -4.215417     -4.430197      4.025807
  N      -3.158979     -5.314995      5.533240
  C      -2.187769     -6.262678      4.978388
  C      -2.945262     -7.248850      4.101437
  H      -1.651878     -6.830005      5.751653
  H      -1.401136     -5.761507      4.377055
  H      -3.670419     -7.784274      4.730537
  H      -2.282119     -7.989340      3.617321
  H      -7.031887     -7.044332      3.390984
  H      -5.853691     -7.058408      4.698177
  H      -5.258515     -6.807102      1.708838
  H      -4.890508     -8.225702      2.729261
  H      -2.685101     -4.649625      0.431901
  H      -4.353996     -5.017943      0.855878
  H      -1.828801     -6.072177      2.221472
  H      -2.910392     -7.028834      1.166572
  C       1.445028     -1.618274      2.224473
  N       0.249792     -0.854931      2.565824
  C      -0.558016     -1.485060      3.614164
  C      -1.336486     -2.731645      3.185366
  C      -2.461044     -2.624322      2.111788
  C      -1.804909     -2.539439      0.712289
  C      -2.760623     -2.240323     -0.451110
  C      -3.618968     -1.002829     -0.176140
  C      -4.307966     -1.130995      1.182473
  C      -3.274341     -1.324593      2.289910
  C     -10.245523     -5.996847      5.948993
  N      -8.854079     -6.394215      5.768316
  C      -7.894177     -5.332965      6.088452
  C      -7.849179     -4.163137      5.107503
  C      -7.341758     -4.437844      3.667259
  C      -8.425819     -5.186860      2.860317
  C      -8.076487     -5.411160      1.383246
  C      -7.423026     -4.167379      0.744018
  C      -7.736449     -2.921889      1.570847
  C      -7.123309     -3.050849      2.969605
  C      -3.287513     -0.653146      9.014267
  N      -3.229421     -1.647472      7.950291
  C      -2.173041     -2.640214      8.156044
  C      -2.106457     -3.615751      6.975209
  C      -3.005446     -4.892151      6.960787
  C      -2.339730     -6.013759      7.818693
  C      -2.738319     -5.984608      9.296859
  C      -4.238119     -6.304036      9.453151
  C      -5.015130     -5.899442      8.189566
  C      -4.422118     -4.644490      7.551386
  H       2.046758     -1.917449      3.109984
  H       2.082648     -1.025606      1.554098
  H       1.165515     -2.538151      1.689494
  H       0.527692      0.073300      2.886685
  H       0.074176     -1.784882      4.481651
  H      -1.266322     -0.731998      3.989968
  H      -0.639679     -3.526172      2.864201
  H      -1.814699     -3.107289      4.102143
  H      -1.204804     -3.442441      0.511070
  H      -1.081421     -1.711992      0.791783
  H      -2.173125     -2.104257     -1.373996
  H      -3.435646     -3.091497     -0.637755
  H      -4.356726     -0.864582     -0.982949
  H      -2.977837     -0.103133     -0.170720
  H      -4.923020     -0.240691      1.391825
  H      -4.990644     -1.997256      1.171599
  H      -3.738469     -1.330170      3.284043
  H      -2.571115     -0.475756      2.260554
  H     -10.451367     -5.527018      6.935476
  H     -10.535102     -5.274326      5.171726
  H     -10.896442     -6.875792      5.841693
  H      -8.656475     -7.194788      6.370307
  H      -8.087942     -4.905482      7.098871
  H      -6.896391     -5.790215      6.129941
  H      -7.161686     -3.421062      5.545873
  H      -8.836991     -3.674207      5.046713
  H      -8.698876     -6.125296      3.359101
  H      -9.328828     -4.557851      2.922405
  H      -9.003913     -5.668034      0.846241
  H      -7.413159     -6.282957      1.273840
  H      -7.753079     -4.046645     -0.298959
  H      -6.327869     -4.289990      0.716518
  H      -8.828911     -2.779474      1.632370
  H      -7.334698     -2.018975      1.084904
  H      -6.039172     -2.892450      2.870877
  H      -7.501103     -2.246382      3.619685
  H      -3.617662     -1.132904      9.949214
  H      -4.020735      0.123745      8.756524
  H      -2.313255     -0.159241      9.220159
  H      -3.064821     -1.183466      7.052707
  H      -2.383038     -3.154323      9.107407
  H      -1.179313     -2.156068      8.288546
  H      -2.361371     -3.032596      6.078165
  H      -1.065844     -3.950480      6.834829
  H      -1.244892     -5.963118      7.716971
  H      -2.651389     -6.994690      7.424296
  H      -2.130498     -6.713797      9.854438
  H      -2.505503     -5.003169      9.734070
  H      -4.376538     -7.380021      9.646076
  H      -4.645158     -5.775210     10.329454
  H      -6.075107     -5.734524      8.432054
  H      -4.992633     -6.718042      7.449736
  H      -4.383465     -3.834886      8.295008
  H      -5.079596     -4.287900      6.747912
  N      -4.524966     -2.633412      4.982601
  H      -5.187700     -1.943177      4.624085
  H      -4.511583     -2.534778      6.000533
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903558770094
  N      -3.334360     -3.826987      2.299577
  C      -3.313040     -4.887700      1.288042
  C      -2.860377     -6.202097      1.903414
  N      -3.702614     -6.489507      3.083905
  C      -4.992347     -7.121877      2.719003
  C      -6.065601     -6.630918      3.678373
  N      -6.045146     -5.163814      3.690419
  Mo     -4.218575     -4.429294      4.020374
  N      -3.177349     -5.316670      5.539044
  C      -2.206751     -6.269064      4.993552
  C      -2.963437     -7.253897      4.114669
  H      -1.679344     -6.836814      5.772257
  H      -1.414345     -5.772326      4.396451
  H      -3.696811     -7.782851      4.739823
  H      -2.301167     -7.999961      3.638173
  H      -7.039175     -7.034588      3.369779
  H      -5.870881     -7.050646      4.684943
  H      -5.251875     -6.802261      1.700194
  H      -4.900018     -8.223325      2.723472
  H      -2.645792     -4.666249      0.446944
  H      -4.322179     -5.020448      0.850695
  H      -1.821918     -6.091667      2.247769
  H      -2.899537     -7.040984      1.182398
  C       1.459527     -1.642621      2.173811
  N       0.275160     -0.868795      2.528857
  C      -0.525262     -1.490776      3.587844
  C      -1.314004     -2.736316      3.173600
  C      -2.445662     -2.628532      2.109655
  C      -1.800460     -2.536219      0.705319
  C      -2.767187     -2.240269     -0.448914
  C      -3.627261     -1.006068     -0.164511
  C      -4.303960     -1.137969      1.200023
  C      -3.262119     -1.333058      2.299631
  C     -10.219870     -6.059722      5.938607
  N      -8.825980     -6.439543      5.740830
  C      -7.874874     -5.376091      6.078178
  C      -7.843752     -4.187316      5.119671
  C      -7.344362     -4.432415      3.670730
  C      -8.431279     -5.165406      2.852914
  C      -8.085005     -5.362526      1.370905
  C      -7.420751     -4.111746      0.757253
  C      -7.735806     -2.879249      1.602133
  C      -7.129515     -3.031774      3.001636
  C      -3.316379     -0.634619      8.997348
  N      -3.260207     -1.636845      7.940595
  C      -2.199486     -2.624698      8.149508
  C      -2.127916     -3.608163      6.975543
  C      -3.023769     -4.888484      6.964627
  C      -2.352346     -6.004560      7.825171
  C      -2.743714     -5.965047      9.304968
  C      -4.242068     -6.285864      9.472423
  C      -5.024430     -5.900136      8.206545
  C      -4.441570     -4.647212      7.555077
  H       2.070691     -1.944194      3.051897
  H       2.092722     -1.057083      1.493156
  H       1.164808     -2.561532      1.645538
  H       0.564550      0.057616      2.844790
  H       0.114240     -1.790959      4.449710
  H      -1.224528     -0.731619      3.968203
  H      -0.623695     -3.534968      2.849509
  H      -1.785211     -3.104748      4.096648
  H      -1.196290     -3.434512      0.496724
  H      -1.081118     -1.705068      0.781204
  H      -2.188189     -2.100395     -1.376534
  H      -3.439885     -3.094378     -0.630321
  H      -4.372994     -0.870347     -0.964301
  H      -2.989784     -0.103882     -0.164314
  H      -4.919636     -0.249853      1.416335
  H      -4.984062     -2.005609      1.191791
  H      -3.719758     -1.344030      3.297149
  H      -2.561540     -0.482245      2.268379
  H     -10.424722     -5.615149      6.936888
  H     -10.520766     -5.322197      5.180096
  H     -10.863065     -6.942105      5.814556
  H      -8.617176     -7.250455      6.324761
  H      -8.069034     -4.970369      7.097511
  H      -6.872175     -5.823849      6.106022
  H      -7.156807     -3.450871      5.567992
  H      -8.834213     -3.702135      5.075224
  H      -8.702636     -6.113143      3.334902
  H      -9.333183     -4.536542      2.928926
  H      -9.014847     -5.600434      0.829446
  H      -7.428862     -6.237079      1.242883
  H      -7.741701     -3.972452     -0.286173
  H      -6.325993     -4.239636      0.737429
  H      -8.828332     -2.736895      1.660865
  H      -7.331473     -1.969310      1.132156
  H      -6.045480     -2.865336      2.914221
  H      -7.516062     -2.242838      3.665323
  H      -3.638528     -1.108994      9.937685
  H      -4.054846      0.136823      8.738419
  H      -2.343008     -0.135338      9.193434
  H      -3.101030     -1.179234      7.038774
  H      -2.405566     -3.134468      9.104092
  H      -1.208353     -2.134351      8.277344
  H      -2.377134     -3.031891      6.072365
  H      -1.085919     -3.942227      6.844654
  H      -1.258020     -5.951936      7.719030
  H      -2.663047     -6.988522      7.437874
  H      -2.130796     -6.687942      9.865095
  H      -2.510997     -4.979551      9.732643
  H      -4.377439     -7.359235      9.681027
  H      -4.646584     -5.745457     10.342747
  H      -6.085473     -5.740685      8.449309
  H      -4.996943     -6.725816      7.474941
  H      -4.408303     -3.831030      8.291739
  H      -5.104063     -4.304823      6.749811
  N      -4.522347     -2.640946      4.989453
  H      -5.177903     -1.940700      4.637390
  H      -4.496533     -2.545341      6.006937
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903688858655
  N      -3.316259     -3.824450      2.311613
  C      -3.284392     -4.884672      1.299722
  C      -2.847213     -6.201937      1.917993
  N      -3.704617     -6.488581      3.086318
  C      -4.989526     -7.118429      2.706172
  C      -6.069603     -6.632335      3.657986
  N      -6.049766     -5.166540      3.672666
  Mo     -4.227392     -4.428812      4.017240
  N      -3.194118     -5.315949      5.543836
  C      -2.224412     -6.270846      5.004776
  C      -2.978472     -7.253938      4.122948
  H      -1.703491     -6.839265      5.787632
  H      -1.427676     -5.776096      4.412072
  H      -3.718953     -7.779281      4.742877
  H      -2.315639     -8.003656      3.652839
  H      -7.040384     -7.035531      3.340827
  H      -5.883643     -7.053920      4.665367
  H      -5.239358     -6.794341      1.686329
  H      -4.896992     -8.219933      2.707277
  H      -2.603627     -4.665219      0.468995
  H      -4.287012     -5.011960      0.845067
  H      -1.812617     -6.098992      2.275559
  H      -2.882699     -7.038631      1.194408
  C       1.458610     -1.649292      2.135376
  N       0.286019     -0.865460      2.506884
  C      -0.506530     -1.481870      3.575399
  C      -1.303087     -2.727615      3.173504
  C      -2.441034     -2.618866      2.119263
  C      -1.807523     -2.510240      0.710736
  C      -2.788291     -2.222317     -0.432374
  C      -3.655882     -0.996434     -0.135826
  C      -4.317254     -1.136433      1.235268
  C      -3.265958     -1.331954      2.325712
  C     -10.218632     -6.077780      5.923474
  N      -8.822743     -6.449686      5.724223
  C      -7.878583     -5.381852      6.066906
  C      -7.850795     -4.194119      5.107630
  C      -7.351226     -4.438696      3.657747
  C      -8.435090     -5.175920      2.840033
  C      -8.082086     -5.376934      1.359854
  C      -7.410461     -4.129378      0.748146
  C      -7.738030     -2.894346      1.583557
  C      -7.143891     -3.037950      2.989245
  C      -3.265710     -0.619835      8.991098
  N      -3.216661     -1.620371      7.932900
  C      -2.180229     -2.631361      8.153149
  C      -2.115464     -3.621291      6.984337
  C      -3.034352     -4.887658      6.968824
  C      -2.375042     -6.013241      7.825341
  C      -2.756414     -5.965145      9.307412
  C      -4.258239     -6.262446      9.486693
  C      -5.041522     -5.875100      8.222245
  C      -4.448171     -4.630996      7.563135
  H       2.081071     -1.954227      3.004236
  H       2.085665     -1.070148      1.443716
  H       1.147598     -2.566476      1.613753
  H       0.588026      0.058162      2.819207
  H       0.140377     -1.782794      4.431532
  H      -1.197638     -0.718013      3.961272
  H      -0.616860     -3.527701      2.845120
  H      -1.765587     -3.093251      4.102107
  H      -1.193119     -3.398793      0.492064
  H      -1.097680     -1.671033      0.785018
  H      -2.220470     -2.074105     -1.365532
  H      -3.453351     -3.083587     -0.607814
  H      -4.411573     -0.866573     -0.927159
  H      -3.026837     -0.088436     -0.141438
  H      -4.936857     -0.253431      1.460540
  H      -4.991790     -2.007715      1.228219
  H      -3.715746     -1.354141      3.326767
  H      -2.571889     -0.475580      2.295027
  H     -10.426185     -5.640091      6.924165
  H     -10.522971     -5.337377      5.169271
  H     -10.857392     -6.962618      5.794231
  H      -8.610940     -7.260607      6.307071
  H      -8.080031     -4.977958      7.085453
  H      -6.872775     -5.821949      6.098170
  H      -7.165652     -3.455434      5.555284
  H      -8.842186     -3.710798      5.063938
  H      -8.704037     -6.123555      3.323873
  H      -9.338488     -4.548776      2.911947
  H      -9.009758     -5.613163      0.814106
  H      -7.427367     -6.253093      1.236486
  H      -7.718579     -3.995217     -0.299764
  H      -6.315492     -4.256923      0.743380
  H      -8.831737     -2.757692      1.631679
  H      -7.335007     -1.984917      1.112119
  H      -6.060788     -2.859022      2.915509
  H      -7.546922     -2.252990      3.647865
  H      -3.606176     -1.091282      9.926293
  H      -3.987850      0.165199      8.727298
  H      -2.285371     -0.139581      9.198771
  H      -3.037291     -1.164974      7.033966
  H      -2.407032     -3.135599      9.105847
  H      -1.180945     -2.160779      8.290115
  H      -2.336773     -3.046636      6.073407
  H      -1.078346     -3.976996      6.872846
  H      -1.280602     -5.977325      7.712717
  H      -2.701669     -6.993224      7.441252
  H      -2.149684     -6.694728      9.865515
  H      -2.507503     -4.982174      9.731056
  H      -4.408789     -7.331560      9.706222
  H      -4.648936     -5.707651     10.354232
  H      -6.100184     -5.704485      8.468126
  H      -5.024785     -6.704607      7.494677
  H      -4.403422     -3.814295      8.299033
  H      -5.111144     -4.284676      6.760389
  N      -4.537109     -2.658886      5.010605
  H      -5.183761     -1.948043      4.663878
  H      -4.513518     -2.576029      6.028529
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903796447900
  N      -3.297102     -3.824599      2.306943
  C      -3.262571     -4.884369      1.294110
  C      -2.839049     -6.204163      1.914558
  N      -3.703591     -6.486372      3.078935
  C      -4.988418     -7.112839      2.694367
  C      -6.068193     -6.626310      3.646742
  N      -6.046544     -5.159925      3.661751
  Mo     -4.223178     -4.424316      4.006020
  N      -3.198325     -5.313252      5.539047
  C      -2.229419     -6.271549      5.003140
  C      -2.983668     -7.252532      4.119526
  H      -1.714193     -6.842504      5.787646
  H      -1.428007     -5.780535      4.413381
  H      -3.727505     -7.775351      4.737573
  H      -2.321499     -8.005430      3.653024
  H      -7.039769     -7.028419      3.330282
  H      -5.882433     -7.049350      4.653701
  H      -5.235909     -6.785035      1.675229
  H      -4.897563     -8.214723      2.692315
  H      -2.570715     -4.668654      0.471100
  H      -4.260226     -5.004792      0.826091
  H      -1.805367     -6.109487      2.277057
  H      -2.876686     -7.039989      1.189838
  C       1.479083     -1.659680      2.109698
  N       0.312984     -0.869227      2.487719
  C      -0.478168     -1.481899      3.559361
  C      -1.280890     -2.726198      3.162212
  C      -2.423993     -2.616627      2.113090
  C      -1.799679     -2.504841      0.701135
  C      -2.792449     -2.229406     -0.434108
  C      -3.659830     -1.003682     -0.136661
  C      -4.307797     -1.136553      1.241288
  C      -3.248580     -1.330054      2.324409
  C     -10.191028     -6.072336      5.957073
  N      -8.796220     -6.440876      5.742811
  C      -7.851976     -5.370128      6.077230
  C      -7.835154     -4.184614      5.115023
  C      -7.348062     -4.429798      3.661005
  C      -8.440921     -5.164050      2.852178
  C      -8.097520     -5.367522      1.369735
  C      -7.419052     -4.125451      0.754823
  C      -7.742027     -2.887163      1.587263
  C      -7.147007     -3.028048      2.992958
  C      -3.347396     -0.632491      8.986912
  N      -3.271339     -1.631468      7.929333
  C      -2.224313     -2.627999      8.161597
  C      -2.133973     -3.618173      6.995211
  C      -3.045084     -4.890344      6.967379
  C      -2.380207     -6.015662      7.820088
  C      -2.755615     -5.970702      9.303830
  C      -4.256254     -6.271476      9.489189
  C      -5.043338     -5.894976      8.224239
  C      -4.461982     -4.646781      7.562057
  H       2.104846     -1.968422      2.974936
  H       2.105480     -1.083877      1.414570
  H       1.159813     -2.574794      1.589507
  H       0.622290      0.052218      2.799266
  H       0.170835     -1.784193      4.413713
  H      -1.164971     -0.715067      3.947196
  H      -0.597469     -3.528541      2.833059
  H      -1.738511     -3.089421      4.094213
  H      -1.178741     -3.388249      0.479768
  H      -1.095998     -1.659803      0.769126
  H      -2.235064     -2.085615     -1.374258
  H      -3.455598     -3.094950     -0.595410
  H      -4.424088     -0.880465     -0.920910
  H      -3.032604     -0.094469     -0.155146
  H      -4.924848     -0.252173      1.468220
  H      -4.983768     -2.006898      1.242590
  H      -3.691357     -1.352975      3.328272
  H      -2.555922     -0.472410      2.288831
  H     -10.388477     -5.635630      6.960247
  H     -10.505264     -5.331978      5.206788
  H     -10.829230     -6.958554      5.834273
  H      -8.576886     -7.251328      6.323850
  H      -8.047710     -4.965130      7.096301
  H      -6.844406     -5.806491      6.102638
  H      -7.147430     -3.443417      5.554721
  H      -8.827680     -3.702928      5.079445
  H      -8.709276     -6.110444      3.338693
  H      -9.341641     -4.533615      2.929664
  H      -9.030217     -5.595582      0.828993
  H      -7.450809     -6.248983      1.242231
  H      -7.725725     -3.992721     -0.293758
  H      -6.324840     -4.258206      0.751665
  H      -8.835502     -2.748631      1.636782
  H      -7.338675     -1.979574      1.112392
  H      -6.064906     -2.842651      2.921710
  H      -7.555900     -2.245578      3.651157
  H      -3.691136     -1.109373      9.918286
  H      -4.078331      0.141709      8.715391
  H      -2.376724     -0.137509      9.205932
  H      -3.089634     -1.174079      7.032024
  H      -2.455461     -3.134630      9.111871
  H      -1.232367     -2.144869      8.309039
  H      -2.344487     -3.046822      6.080047
  H      -1.092520     -3.966458      6.901086
  H      -1.286295     -5.977416      7.703831
  H      -2.705828     -6.996186      7.436422
  H      -2.144714     -6.699439      9.858443
  H      -2.507130     -4.987712      9.727801
  H      -4.403582     -7.339338      9.716977
  H      -4.646428     -5.711085     10.353436
  H      -6.103556     -5.733897      8.469494
  H      -5.018850     -6.726494      7.498976
  H      -4.425440     -3.828892      8.297569
  H      -5.129190     -4.308758      6.759693
  N      -4.530424     -2.661732      5.009922
  H      -5.185824     -1.951715      4.677854
  H      -4.480104     -2.577291      6.026714
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903828351941
  N      -3.291406     -3.835775      2.309504
  C      -3.250243     -4.894705      1.295126
  C      -2.837930     -6.216510      1.917373
  N      -3.709110     -6.496441      3.078916
  C      -4.993990     -7.120563      2.690027
  C      -6.073525     -6.634207      3.643856
  N      -6.049238     -5.167149      3.661383
  Mo     -4.224907     -4.433226      4.002779
  N      -3.201257     -5.319602      5.540057
  C      -2.236571     -6.284060      5.003629
  C      -2.994294     -7.263996      4.122891
  H      -1.721699     -6.855743      5.787158
  H      -1.433643     -5.798200      4.411358
  H      -3.740465     -7.782282      4.741886
  H      -2.335161     -8.021487      3.658917
  H      -7.046166     -7.034198      3.326985
  H      -5.888074     -7.060814      4.649634
  H      -5.239477     -6.788512      1.671818
  H      -4.904166     -8.222725      2.684073
  H      -2.547387     -4.680349      0.480530
  H      -4.241840     -5.010319      0.812812
  H      -1.805305     -6.128515      2.284697
  H      -2.876231     -7.051347      1.191254
  C       1.486064     -1.685829      2.098894
  N       0.329113     -0.887314      2.488304
  C      -0.461210     -1.498999      3.560776
  C      -1.273132     -2.737292      3.162434
  C      -2.423678     -2.621346      2.120911
  C      -1.813696     -2.492711      0.704645
  C      -2.823358     -2.219312     -0.416039
  C      -3.689716     -0.996923     -0.103086
  C      -4.320763     -1.137117      1.281738
  C      -3.250512     -1.339014      2.352375
  C     -10.211942     -6.106265      5.925354
  N      -8.817687     -6.474912      5.705297
  C      -7.871139     -5.413363      6.062008
  C      -7.844182     -4.211258      5.120940
  C      -7.348599     -4.431927      3.666841
  C      -8.438934     -5.145457      2.836008
  C      -8.081948     -5.324323      1.353067
  C      -7.381952     -4.079499      0.768315
  C      -7.706672     -2.850992      1.615081
  C      -7.136213     -3.018276      3.027821
  C      -3.380885     -0.612742      8.914462
  N      -3.285626     -1.625877      7.872306
  C      -2.231376     -2.608203      8.127821
  C      -2.128468     -3.617521      6.979720
  C      -3.040204     -4.889654      6.966140
  C      -2.371211     -6.008631      7.825050
  C      -2.728871     -5.944922      9.312413
  C      -4.229060     -6.237224      9.518108
  C      -5.027615     -5.879530      8.255077
  C      -4.452962     -4.640168      7.570492
  H       2.115399     -2.003972      2.958288
  H       2.112500     -1.112004      1.402041
  H       1.155722     -2.595676      1.576458
  H       0.648913      0.029235      2.803642
  H       0.189321     -1.807864      4.411922
  H      -1.141980     -0.729510      3.954206
  H      -0.594703     -3.542287      2.828557
  H      -1.726759     -3.102029      4.096165
  H      -1.186646     -3.368531      0.469510
  H      -1.116074     -1.642396      0.772219
  H      -2.281114     -2.071868     -1.364512
  H      -3.484966     -3.087596     -0.567622
  H      -4.464716     -0.872165     -0.876620
  H      -3.064381     -0.086348     -0.127145
  H      -4.934522     -0.253562      1.520873
  H      -4.998979     -2.006492      1.284087
  H      -3.683722     -1.374976      3.360182
  H      -2.561091     -0.478365      2.320512
  H     -10.408486     -5.688941      6.936958
  H     -10.523069     -5.349677      5.189976
  H     -10.853072     -6.987665      5.784125
  H      -8.601309     -7.296567      6.272217
  H      -8.070611     -5.025551      7.086885
  H      -6.865444     -5.854210      6.085888
  H      -7.156869     -3.479915      5.577659
  H      -8.834450     -3.724860      5.086884
  H      -8.717830     -6.098302      3.303469
  H      -9.336868     -4.511259      2.916035
  H      -9.011555     -5.530203      0.798069
  H      -7.444985     -6.211295      1.215173
  H      -7.670647     -3.927861     -0.282902
  H      -6.289154     -4.222617      0.780022
  H      -8.799791     -2.704717      1.650517
  H      -7.289785     -1.938801      1.160509
  H      -6.052956     -2.831037      2.981010
  H      -7.557733     -2.247854      3.692512
  H      -3.724334     -1.080342      9.850846
  H      -4.119890      0.148097      8.627353
  H      -2.417874     -0.102143      9.132215
  H      -3.101646     -1.180286      6.969543
  H      -2.464018     -3.100346      9.085247
  H      -1.243541     -2.115428      8.272001
  H      -2.332199     -3.063221      6.052561
  H      -1.085571     -3.965312      6.900398
  H      -1.278701     -5.978980      7.695420
  H      -2.707184     -6.992116      7.458093
  H      -2.114765     -6.669845      9.868458
  H      -2.471330     -4.958124      9.722583
  H      -4.378425     -7.300256      9.766455
  H      -4.608479     -5.660024     10.376221
  H      -6.085641     -5.715703      8.506918
  H      -5.009749     -6.721824      7.541576
  H      -4.411096     -3.813238      8.295597
  H      -5.127671     -4.312677      6.770303
  N      -4.535695     -2.679835      5.017622
  H      -5.196359     -1.969120      4.696766
  H      -4.460891     -2.590465      6.032723
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903917852307
  N      -3.294482     -3.833185      2.306629
  C      -3.251319     -4.892059      1.292794
  C      -2.838016     -6.212835      1.916416
  N      -3.707382     -6.491168      3.080260
  C      -4.991960     -7.119222      2.695178
  C      -6.071655     -6.631457      3.648864
  N      -6.048393     -5.165012      3.661149
  Mo     -4.224313     -4.427805      4.000337
  N      -3.192299     -5.305460      5.536439
  C      -2.229450     -6.271543      4.999844
  C      -2.989046     -7.255083      4.124836
  H      -1.710511     -6.839759      5.783311
  H      -1.429179     -5.786748      4.403207
  H      -3.733215     -7.771614      4.747625
  H      -2.331261     -8.014007      3.661390
  H      -7.044271     -7.032923      3.332948
  H      -5.885465     -7.055175      4.655739
  H      -5.239384     -6.790594      1.676261
  H      -4.899750     -8.221073      2.692445
  H      -2.548438     -4.676936      0.478272
  H      -4.242485     -5.008668      0.810042
  H      -1.804846     -6.124867      2.282087
  H      -2.877614     -7.048738      1.191724
  C       1.484673     -1.698471      2.101287
  N       0.330920     -0.894941      2.490108
  C      -0.462279     -1.502669      3.562565
  C      -1.277528     -2.737846      3.163610
  C      -2.425659     -2.618488      2.120659
  C      -1.814886     -2.488189      0.704984
  C      -2.823659     -2.207008     -0.414720
  C      -3.684992     -0.982093     -0.097904
  C      -4.318269     -1.125015      1.285622
  C      -3.250376     -1.335600      2.356422
  C     -10.205195     -6.078312      5.943720
  N      -8.811304     -6.449883      5.725465
  C      -7.864186     -5.383205      6.066590
  C      -7.841681     -4.193346      5.110139
  C      -7.348728     -4.431880      3.658388
  C      -8.437706     -5.162160      2.840748
  C      -8.085400     -5.360042      1.359290
  C      -7.398825     -4.118627      0.752024
  C      -7.721998     -2.881016      1.586269
  C      -7.141369     -3.027870      2.997107
  C      -3.377613     -0.620849      8.948562
  N      -3.278545     -1.620718      7.893983
  C      -2.227727     -2.608389      8.142461
  C      -2.126483     -3.609118      6.986429
  C      -3.036446     -4.883049      6.964845
  C      -2.367542     -6.005417      7.819258
  C      -2.735775     -5.956617      9.304408
  C      -4.235566     -6.259912      9.496240
  C      -5.028222     -5.888988      8.233150
  C      -4.451804     -4.641427      7.565292
  H       2.113378     -2.017856      2.960674
  H       2.112896     -1.127958      1.403343
  H       1.150888     -2.607795      1.580202
  H       0.655108      0.020075      2.805550
  H       0.185674     -1.812718      4.415157
  H      -1.141221     -0.730532      3.954005
  H      -0.601315     -3.545448      2.831536
  H      -1.734985     -3.100939      4.096285
  H      -1.191695     -3.366136      0.467051
  H      -1.113030     -1.641553      0.775206
  H      -2.281685     -2.059320     -1.363290
  H      -3.488684     -3.072223     -0.567922
  H      -4.458729     -0.850809     -0.871619
  H      -3.055526     -0.074302     -0.117999
  H      -4.928453     -0.239657      1.527430
  H      -5.000601     -1.990759      1.283431
  H      -3.684909     -1.375958      3.363963
  H      -2.558714     -0.476698      2.330210
  H     -10.399343     -5.648158      6.950372
  H     -10.517667     -5.330972      5.199553
  H     -10.846608     -6.961320      5.814768
  H      -8.594263     -7.263613      6.303217
  H      -8.060847     -4.982953      7.087293
  H      -6.858078     -5.823340      6.093687
  H      -7.155716     -3.453767      5.555428
  H      -8.833178     -3.709801      5.071635
  H      -8.710710     -6.109825      3.322121
  H      -9.339074     -4.532132      2.915271
  H      -9.015466     -5.582301      0.811463
  H      -7.441497     -6.243657      1.232133
  H      -7.699686     -3.981806     -0.297812
  H      -6.305154     -4.255332      0.752921
  H      -8.815414     -2.738545      1.627768
  H      -7.312115     -1.972931      1.117433
  H      -6.058665     -2.840610      2.939715
  H      -7.558439     -2.247753      3.653213
  H      -3.723397     -1.100921      9.877708
  H      -4.116636      0.142939      8.669425
  H      -2.415815     -0.112314      9.175868
  H      -3.089156     -1.164158      6.997820
  H      -2.463241     -3.108426      9.095194
  H      -1.238729     -2.119983      8.292545
  H      -2.331271     -3.049358      6.062561
  H      -1.083311     -3.955174      6.903627
  H      -1.274446     -5.970109      7.696445
  H      -2.696359     -6.987730      7.442420
  H      -2.121478     -6.682876      9.858488
  H      -2.487880     -4.972080      9.726138
  H      -4.380564     -7.326973      9.729370
  H      -4.623485     -5.696726     10.359905
  H      -6.087727     -5.729326      8.481647
  H      -5.006294     -6.723253      7.510592
  H      -4.413815     -3.823481      8.300255
  H      -5.122394     -4.304069      6.765748
  N      -4.540989     -2.673291      5.010829
  H      -5.205238     -1.967440      4.687211
  H      -4.461335     -2.575022      6.024607
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903951116542
  N      -3.293579     -3.828225      2.307014
  C      -3.247412     -4.884721      1.290996
  C      -2.839542     -6.207538      1.914276
  N      -3.711380     -6.484822      3.076519
  C      -4.995435     -7.112019      2.688479
  C      -6.075291     -6.626742      3.642873
  N      -6.052917     -5.160611      3.657689
  Mo     -4.228382     -4.422230      3.997461
  N      -3.195894     -5.299621      5.534323
  C      -2.234859     -6.267506      4.997960
  C      -2.995491     -7.249837      4.122126
  H      -1.717022     -6.836869      5.781560
  H      -1.433386     -5.784084      4.401934
  H      -3.741389     -7.765050      4.743978
  H      -2.338652     -8.009868      3.659448
  H      -7.047560     -7.028186      3.326539
  H      -5.888269     -7.052271      4.648665
  H      -5.242321     -6.779724      1.670528
  H      -4.903186     -8.213708      2.682313
  H      -2.538422     -4.669594      0.481622
  H      -4.235559     -4.997452      0.801381
  H      -1.806667     -6.123206      2.281589
  H      -2.880391     -7.042452      1.188731
  C       1.488374     -1.713279      2.093628
  N       0.340625     -0.903240      2.486739
  C      -0.452144     -1.506239      3.562210
  C      -1.272997     -2.738287      3.166413
  C      -2.420402     -2.615771      2.123659
  C      -1.809929     -2.487806      0.707943
  C      -2.821367     -2.210688     -0.409970
  C      -3.678419     -0.981981     -0.095895
  C      -4.309155     -1.118017      1.289676
  C      -3.240645     -1.330578      2.359361
  C     -10.197211     -6.095725      5.946978
  N      -8.801352     -6.458621      5.726947
  C      -7.860258     -5.386134      6.066792
  C      -7.846231     -4.195899      5.110685
  C      -7.355020     -4.431377      3.657628
  C      -8.442375     -5.165145      2.840818
  C      -8.088794     -5.364774      1.359979
  C      -7.402884     -4.123491      0.752393
  C      -7.732067     -2.885402      1.583326
  C      -7.154132     -3.027142      2.995859
  C      -3.380609     -0.620790      8.955257
  N      -3.275899     -1.614907      7.895665
  C      -2.229366     -2.606779      8.145532
  C      -2.127510     -3.605876      6.987864
  C      -3.039534     -4.878912      6.962577
  C      -2.370836     -6.002553      7.814428
  C      -2.733387     -5.950417      9.300738
  C      -4.233204     -6.251178      9.497860
  C      -5.028111     -5.885741      8.234715
  C      -4.454946     -4.638622      7.563477
  H       2.117834     -2.037145      2.950732
  H       2.117767     -1.145819      1.394288
  H       1.147852     -2.620132      1.572618
  H       0.671223      0.009879      2.801184
  H       0.196217     -1.817702      4.413803
  H      -1.127307     -0.730887      3.953820
  H      -0.600300     -3.549475      2.835992
  H      -1.732047     -3.098488      4.099327
  H      -1.185843     -3.365152      0.470651
  H      -1.108591     -1.640562      0.775911
  H      -2.282789     -2.069767     -1.361446
  H      -3.488715     -3.075674     -0.555179
  H      -4.453904     -0.850967     -0.867929
  H      -3.045924     -0.076497     -0.121316
  H      -4.914802     -0.229146      1.530372
  H      -4.995376     -1.980298      1.290825
  H      -3.674383     -1.369747      3.367503
  H      -2.546311     -0.474162      2.332033
  H     -10.392747     -5.667088      6.953988
  H     -10.514948     -5.350082      5.203387
  H     -10.833314     -6.982573      5.818344
  H      -8.578321     -7.271167      6.303790
  H      -8.057947     -4.987104      7.087853
  H      -6.851750     -5.820715      6.092855
  H      -7.163882     -3.452603      5.555366
  H      -8.840827     -3.718573      5.073867
  H      -8.713079     -6.112678      3.323690
  H      -9.345358     -4.537182      2.913872
  H      -9.018234     -5.587957      0.811425
  H      -7.444227     -6.248177      1.234567
  H      -7.700706     -3.989433     -0.298617
  H      -6.308767     -4.257530      0.757289
  H      -8.826058     -2.746640      1.622449
  H      -7.324436     -1.976916      1.113534
  H      -6.072564     -2.833703      2.941218
  H      -7.577947     -2.248958      3.649857
  H      -3.734854     -1.105265      9.878789
  H      -4.115329      0.146595      8.674588
  H      -2.419506     -0.115885      9.192912
  H      -3.078360     -1.153107      7.003914
  H      -2.468985     -3.107918      9.096844
  H      -1.239133     -2.122267      8.299693
  H      -2.329226     -3.044430      6.064294
  H      -1.084745     -3.953328      6.906706
  H      -1.278066     -5.970212      7.687589
  H      -2.704228     -6.984067      7.439407
  H      -2.118593     -6.677318      9.853353
  H      -2.481619     -4.965687      9.719985
  H      -4.378728     -7.316906      9.736542
  H      -4.618880     -5.683387     10.359456
  H      -6.087801     -5.727041      8.483865
  H      -5.005508     -6.721902      7.514480
  H      -4.418976     -3.818871      8.296344
  H      -5.126249     -4.304263      6.763264
  N      -4.554097     -2.674784      5.016429
  H      -5.216821     -1.966674      4.694763
  H      -4.472982     -2.577008      6.030175
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.903985771254
  N      -3.291673     -3.830860      2.305734
  C      -3.242768     -4.886134      1.288855
  C      -2.838971     -6.209719      1.913225
  N      -3.711031     -6.483522      3.076073
  C      -4.995004     -7.111431      2.689056
  C      -6.074208     -6.626497      3.644689
  N      -6.052660     -5.160579      3.658926
  Mo     -4.227100     -4.420955      3.995272
  N      -3.189430     -5.292580      5.531710
  C      -2.231580     -6.263572      4.995481
  C      -2.995004     -7.246893      4.123105
  H      -1.712553     -6.831937      5.779103
  H      -1.430655     -5.782610      4.396742
  H      -3.741103     -7.759317      4.747038
  H      -2.340102     -8.009240      3.661614
  H      -7.046329     -7.028856      3.329958
  H      -5.885165     -7.051757      4.650159
  H      -5.243036     -6.777964      1.671725
  H      -4.902005     -8.212990      2.681886
  H      -2.529471     -4.671899      0.483201
  H      -4.228729     -4.996508      0.794467
  H      -1.805583     -6.128731      2.279794
  H      -2.882906     -7.045010      1.188422
  C       1.491149     -1.728280      2.083570
  N       0.348555     -0.914330      2.483709
  C      -0.442738     -1.516680      3.560665
  C      -1.269174     -2.744858      3.165299
  C      -2.418745     -2.617066      2.125782
  C      -1.813620     -2.480548      0.708622
  C      -2.831572     -2.201884     -0.402986
  C      -3.689142     -0.975812     -0.079984
  C      -4.313315     -1.118284      1.308082
  C      -3.239681     -1.334646      2.371767
  C     -10.198674     -6.090972      5.946592
  N      -8.802500     -6.454363      5.729272
  C      -7.861804     -5.380956      6.067529
  C      -7.847291     -4.193005      5.108909
  C      -7.354987     -4.431548      3.656551
  C      -8.442735     -5.165063      2.839849
  C      -8.087508     -5.369165      1.360088
  C      -7.397655     -4.131089      0.750536
  C      -7.725707     -2.890232      1.577591
  C      -7.152291     -3.029168      2.992282
  C      -3.397447     -0.619827      8.954596
  N      -3.280720     -1.609450      7.892000
  C      -2.234971     -2.600651      8.147351
  C      -2.126751     -3.599419      6.989857
  C      -3.035930     -4.874671      6.960667
  C      -2.365947     -5.998171      7.811083
  C      -2.729631     -5.948479      9.297166
  C      -4.229323     -6.252013      9.492551
  C      -5.023710     -5.887857      8.228723
  C      -4.452923     -4.638589      7.559685
  H       2.121962     -2.058538      2.937189
  H       2.120855     -1.160867      1.384492
  H       1.145001     -2.631405      1.559860
  H       0.684984     -0.003947      2.800025
  H       0.206929     -1.831718      4.409828
  H      -1.114181     -0.739685      3.955471
  H      -0.600428     -3.558491      2.832799
  H      -1.728101     -3.104583      4.098725
  H      -1.186871     -3.353876      0.464055
  H      -1.114909     -1.631270      0.777994
  H      -2.299226     -2.057598     -1.357421
  H      -3.497897     -3.067979     -0.546090
  H      -4.468678     -0.842550     -0.847538
  H      -3.057779     -0.069574     -0.105036
  H      -4.918071     -0.230589      1.555481
  H      -4.999344     -1.980738      1.308511
  H      -3.669131     -1.381126      3.381696
  H      -2.546761     -0.477198      2.346459
  H     -10.395298     -5.659411      6.952112
  H     -10.515445     -5.347502      5.200449
  H     -10.834471     -6.978254      5.819620
  H      -8.580020     -7.265310      6.308471
  H      -8.060336     -4.979662      7.087597
  H      -6.853546     -5.815839      6.095770
  H      -7.166028     -3.448376      5.552792
  H      -8.842344     -3.716652      5.069990
  H      -8.716518     -6.110719      3.324736
  H      -9.344683     -4.535151      2.909884
  H      -9.016578     -5.591227      0.810478
  H      -7.445128     -6.254565      1.237943
  H      -7.693991     -3.998832     -0.301113
  H      -6.303787     -4.267473      0.756885
  H      -8.819441     -2.748648      1.613526
  H      -7.314584     -1.983935      1.106594
  H      -6.070602     -2.835790      2.940580
  H      -7.578404     -2.249469      3.643007
  H      -3.758494     -1.109004      9.872924
  H      -4.131676      0.146752      8.670461
  H      -2.440056     -0.113073      9.202819
  H      -3.075529     -1.143240      7.004310
  H      -2.479348     -3.102268      9.097127
  H      -1.245694     -2.116126      8.307279
  H      -2.326728     -3.038391      6.065744
  H      -1.082910     -3.944295      6.911670
  H      -1.273149     -5.964225      7.684665
  H      -2.697985     -6.979614      7.434747
  H      -2.114361     -6.675674      9.848866
  H      -2.479446     -4.964337      9.718422
  H      -4.373144     -7.317957      9.731225
  H      -4.617128     -5.684890     10.353605
  H      -6.084138     -5.731775      8.476831
  H      -4.998606     -6.723316      7.507818
  H      -4.420550     -3.819664      8.293770
  H      -5.123091     -4.304269      6.758505
  N      -4.560949     -2.675639      5.014850
  H      -5.227986     -1.970963      4.694830
  H      -4.468316     -2.569104      6.026674
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904022044049
  N      -3.294224     -3.832771      2.304947
  C      -3.242588     -4.884693      1.285017
  C      -2.843172     -6.210376      1.908184
  N      -3.714492     -6.480730      3.072308
  C      -4.998542     -7.109449      2.686811
  C      -6.076607     -6.626140      3.644787
  N      -6.057305     -5.160590      3.659047
  Mo     -4.229793     -4.420051      3.992704
  N      -3.182217     -5.284937      5.525430
  C      -2.228899     -6.258615      4.986515
  C      -2.997170     -7.243069      4.119594
  H      -1.705278     -6.825433      5.768048
  H      -1.431150     -5.779237      4.382244
  H      -3.742848     -7.751873      4.747024
  H      -2.345454     -8.008072      3.658031
  H      -7.048603     -7.030342      3.332544
  H      -5.883923     -7.051276      4.649684
  H      -5.248575     -6.773407      1.670773
  H      -4.904417     -8.210886      2.677384
  H      -2.524835     -4.669960      0.483562
  H      -4.226770     -4.991512      0.786631
  H      -1.808683     -6.133715      2.272528
  H      -2.892035     -7.045389      1.183469
  C       1.501073     -1.768898      2.086367
  N       0.369081     -0.944938      2.496121
  C      -0.426367     -1.546088      3.570758
  C      -1.265690     -2.763792      3.170831
  C      -2.415691     -2.620415      2.134019
  C      -1.814963     -2.471727      0.716117
  C      -2.837266     -2.178569     -0.387866
  C      -3.687474     -0.951591     -0.049281
  C      -4.307335     -1.105120      1.339727
  C      -3.230562     -1.337773      2.396891
  C     -10.200895     -6.104506      5.942807
  N      -8.803423     -6.463078      5.726323
  C      -7.866001     -5.387058      6.064950
  C      -7.854995     -4.198380      5.107597
  C      -7.361358     -4.435021      3.655183
  C      -8.447821     -5.170035      2.838061
  C      -8.092511     -5.374107      1.358392
  C      -7.402821     -4.135894      0.748837
  C      -7.731899     -2.894819      1.574932
  C      -7.161537     -3.032446      2.991168
  C      -3.423646     -0.608565      8.928312
  N      -3.292544     -1.598106      7.866922
  C      -2.242618     -2.582806      8.130851
  C      -2.127770     -3.586332      6.978173
  C      -3.029076     -4.867096      6.954013
  C      -2.352022     -5.984947      7.805949
  C      -2.712560     -5.931678      9.292715
  C      -4.210769     -6.240767      9.492378
  C      -5.010221     -5.884247      8.229473
  C      -4.446062     -4.634891      7.555315
  H       2.128663     -2.115746      2.935742
  H       2.137024     -1.201976      1.392571
  H       1.143638     -2.662199      1.553513
  H       0.717501     -0.041552      2.819535
  H       0.221430     -1.871842      4.417197
  H      -1.089505     -0.764486      3.970647
  H      -0.606336     -3.583737      2.834882
  H      -1.728660     -3.122336      4.103076
  H      -1.190830     -3.343348      0.459264
  H      -1.113642     -1.625195      0.791637
  H      -2.310112     -2.029280     -1.344369
  H      -3.508178     -3.040552     -0.533879
  H      -4.469341     -0.806110     -0.812225
  H      -3.051181     -0.048663     -0.067388
  H      -4.905858     -0.216412      1.598510
  H      -4.998089     -1.963621      1.333657
  H      -3.656646     -1.395180      3.408011
  H      -2.534031     -0.483131      2.378822
  H     -10.399687     -5.673645      6.948188
  H     -10.519561     -5.362171      5.196368
  H     -10.833447     -6.994019      5.815200
  H      -8.578027     -7.273550      6.305085
  H      -8.065083     -4.987007      7.085509
  H      -6.856908     -5.819932      6.092615
  H      -7.176699     -3.452147      5.552852
  H      -8.852072     -3.726113      5.068321
  H      -8.720990     -6.115918      3.323199
  H      -9.350604     -4.541186      2.907684
  H      -9.021315     -5.596246      0.808423
  H      -7.450226     -6.259555      1.236508
  H      -7.699455     -4.003785     -0.302771
  H      -6.308923     -4.271875      0.754811
  H      -8.825619     -2.752765      1.608664
  H      -7.319370     -1.988856      1.104388
  H      -6.080334     -2.836306      2.941358
  H      -7.591221     -2.253596      3.640654
  H      -3.787605     -1.099893      9.844249
  H      -4.161165      0.152626      8.638282
  H      -2.471842     -0.094571      9.182756
  H      -3.081653     -1.129671      6.981701
  H      -2.487627     -3.080495      9.082305
  H      -1.255857     -2.093589      8.291639
  H      -2.333143     -3.030447      6.052105
  H      -1.081831     -3.924641      6.899226
  H      -1.259717     -5.947054      7.676265
  H      -2.681472     -6.968726      7.433974
  H      -2.093531     -6.655333      9.844941
  H      -2.464907     -4.945701      9.710583
  H      -4.349342     -7.306419      9.735425
  H      -4.599216     -5.672233     10.352189
  H      -6.070442     -5.730976      8.480420
  H      -4.984752     -6.721794      7.511040
  H      -4.415744     -3.813535      8.287133
  H      -5.117871     -4.304451      6.753994
  N      -4.580675     -2.680235      5.015744
  H      -5.255407     -1.981250      4.699661
  H      -4.465168     -2.557612      6.023404
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904044586516
  N      -3.297126     -3.832616      2.303980
  C      -3.245604     -4.884929      1.284464
  C      -2.844612     -6.209880      1.908849
  N      -3.713842     -6.477175      3.075223
  C      -4.997501     -7.108493      2.692563
  C      -6.075591     -6.625172      3.650268
  N      -6.059581     -5.159523      3.661249
  Mo     -4.231831     -4.416063      3.992879
  N      -3.176277     -5.273539      5.523624
  C      -2.224160     -6.248420      4.985446
  C      -2.994231     -7.236026      4.123557
  H      -1.697938     -6.812356      5.767323
  H      -1.428602     -5.770139      4.377401
  H      -3.738704     -7.742444      4.754344
  H      -2.343375     -8.002516      3.663153
  H      -7.046949     -7.032685      3.340264
  H      -5.880796     -7.047358      4.656154
  H      -5.249050     -6.774002      1.676384
  H      -4.901791     -8.209886      2.684730
  H      -2.528896     -4.670123      0.482003
  H      -4.230821     -4.992975      0.788558
  H      -1.809129     -6.132280      2.270154
  H      -2.895589     -7.046449      1.186064
  C       1.505024     -1.792863      2.071581
  N       0.380685     -0.961399      2.487079
  C      -0.415351     -1.558951      3.563381
  C      -1.263072     -2.771929      3.166138
  C      -2.416067     -2.622190      2.133217
  C      -1.821294     -2.471667      0.713147
  C      -2.848356     -2.174719     -0.385344
  C      -3.695520     -0.947441     -0.040167
  C      -4.309515     -1.103170      1.351340
  C      -3.227481     -1.338861      2.402943
  C     -10.207365     -6.117035      5.931395
  N      -8.808220     -6.471090      5.719185
  C      -7.874720     -5.392938      6.061517
  C      -7.863771     -4.202973      5.105552
  C      -7.364681     -4.436867      3.654086
  C      -8.447802     -5.170713      2.831616
  C      -8.086471     -5.372331      1.352978
  C      -7.391591     -4.133989      0.749006
  C      -7.724110     -2.893133      1.573978
  C      -7.163042     -3.032714      2.993837
  C      -3.425981     -0.607891      8.948880
  N      -3.293725     -1.590319      7.880662
  C      -2.243149     -2.576158      8.139016
  C      -2.129365     -3.573786      6.981107
  C      -3.026737     -4.857263      6.953264
  C      -2.346649     -5.974275      7.803572
  C      -2.708700     -5.924289      9.290156
  C      -4.205945     -6.238467      9.488383
  C      -5.006102     -5.881675      8.225964
  C      -4.444825     -4.629647      7.554435
  H       2.131534     -2.148282      2.918237
  H       2.144119     -1.228275      1.378767
  H       1.139042     -2.681028      1.535895
  H       0.736814     -0.061373      2.811431
  H       0.233361     -1.888988      4.407539
  H      -1.072402     -0.773439      3.965711
  H      -0.610281     -3.596433      2.828459
  H      -1.725999     -3.126824      4.100110
  H      -1.199480     -3.343430      0.451154
  H      -1.118688     -1.626071      0.787183
  H      -2.325398     -2.024225     -1.343958
  H      -3.521111     -3.035624     -0.530269
  H      -4.480295     -0.799023     -0.799538
  H      -3.058036     -0.045333     -0.058332
  H      -4.905751     -0.214297      1.614623
  H      -5.000823     -1.961467      1.346885
  H      -3.648923     -1.398042      3.416060
  H      -2.529782     -0.485115      2.382497
  H     -10.411075     -5.687554      6.936404
  H     -10.525960     -5.375291      5.184327
  H     -10.836650     -7.008519      5.801145
  H      -8.581997     -7.281738      6.297432
  H      -8.077656     -4.994419      7.081945
  H      -6.864533     -5.823285      6.091241
  H      -7.188291     -3.456363      5.554277
  H      -8.861961     -3.733275      5.063904
  H      -8.722769     -6.117497      3.314081
  H      -9.350522     -4.541575      2.898707
  H      -9.013121     -5.591902      0.798384
  H      -7.445141     -6.258631      1.232169
  H      -7.681859     -4.000254     -0.304210
  H      -6.297962     -4.271560      0.761431
  H      -8.817751     -2.749118      1.600414
  H      -7.306554     -1.987524      1.106933
  H      -6.081686     -2.835532      2.950566
  H      -7.597403     -2.255388      3.642069
  H      -3.790885     -1.105561      9.861002
  H      -4.163221      0.155121      8.662946
  H      -2.474486     -0.095509      9.207536
  H      -3.080769     -1.114679      6.999732
  H      -2.487461     -3.078095      9.088334
  H      -1.256506     -2.087380      8.301482
  H      -2.339574     -3.013418      6.058886
  H      -1.082872     -3.909070      6.896425
  H      -1.254362     -5.932087      7.674924
  H      -2.672307     -6.958454      7.429525
  H      -2.087865     -6.646900      9.841770
  H      -2.464356     -4.938076      9.709292
  H      -4.341044     -7.305083      9.729231
  H      -4.596679     -5.672890     10.349108
  H      -6.066655     -5.731380      8.477332
  H      -4.978574     -6.717579      7.505645
  H      -4.416797     -3.809539      8.287890
  H      -5.116508     -4.299155      6.753228
  N      -4.598013     -2.678299      5.013939
  H      -5.274556     -1.982156      4.695420
  H      -4.471617     -2.543571      6.018747
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904069565876
  N      -3.293508     -3.830629      2.306579
  C      -3.242594     -4.881148      1.284910
  C      -2.843995     -6.207963      1.907423
  N      -3.715052     -6.475250      3.072196
  C      -4.998698     -7.104753      2.687286
  C      -6.077111     -6.623416      3.645176
  N      -6.062599     -5.157583      3.657463
  Mo     -4.234436     -4.415134      3.992767
  N      -3.178916     -5.273909      5.521702
  C      -2.227453     -6.249785      4.984876
  C      -2.998016     -7.235572      4.121168
  H      -1.704034     -6.815241      5.767579
  H      -1.430213     -5.772420      4.378364
  H      -3.743949     -7.741313      4.750746
  H      -2.347244     -8.002620      3.661440
  H      -7.048274     -7.031763      3.335285
  H      -5.882273     -7.046042      4.650940
  H      -5.249458     -6.767516      1.671824
  H      -4.903701     -8.206281      2.676805
  H      -2.525104     -4.665569      0.483354
  H      -4.227840     -4.987461      0.788746
  H      -1.808612     -6.131983      2.269385
  H      -2.895645     -7.043411      1.183383
  C       1.512003     -1.807451      2.063717
  N       0.393655     -0.972283      2.487583
  C      -0.400993     -1.570953      3.564302
  C      -1.254424     -2.780177      3.166435
  C      -2.410660     -2.621926      2.138443
  C      -1.820938     -2.465739      0.717133
  C      -2.852038     -2.164325     -0.376059
  C      -3.697403     -0.938088     -0.022644
  C      -4.305332     -1.098200      1.371035
  C      -3.218434     -1.338186      2.417091
  C     -10.199769     -6.128386      5.937469
  N      -8.799633     -6.475710      5.721653
  C      -7.870392     -5.393390      6.062014
  C      -7.866084     -4.203873      5.104959
  C      -7.368283     -4.437190      3.652431
  C      -8.451652     -5.172168      2.831322
  C      -8.090292     -5.375030      1.352652
  C      -7.390933     -4.138912      0.749475
  C      -7.726372     -2.895965      1.570087
  C      -7.170117     -3.032256      2.992384
  C      -3.436120     -0.597570      8.931990
  N      -3.302088     -1.584020      7.867567
  C      -2.252300     -2.569414      8.131895
  C      -2.135644     -3.570304      6.977165
  C      -3.030268     -4.855937      6.951025
  C      -2.347516     -5.971744      7.800681
  C      -2.706440     -5.921221      9.288151
  C      -4.203352     -6.233831      9.490710
  C      -5.005863     -5.882419      8.228356
  C      -4.448637     -4.630699      7.552723
  H       2.138414     -2.172223      2.906523
  H       2.152759     -1.241979      1.373176
  H       1.139088     -2.689749      1.523079
  H       0.755023     -0.075245      2.814299
  H       0.249931     -1.906539      4.404741
  H      -1.053599     -0.784434      3.971789
  H      -0.606233     -3.606055      2.823497
  H      -1.714689     -3.135502      4.101624
  H      -1.200417     -3.336544      0.449133
  H      -1.118165     -1.620252      0.791660
  H      -2.331978     -2.009511     -1.335581
  H      -3.525503     -3.024572     -0.522869
  H      -4.485146     -0.786907     -0.778371
  H      -3.059863     -0.035968     -0.039838
  H      -4.900321     -0.210300      1.640041
  H      -4.996109     -1.956989      1.366935
  H      -3.636008     -1.400076      3.431707
  H      -2.519768     -0.485148      2.395360
  H     -10.403046     -5.699132      6.942693
  H     -10.524346     -5.388927      5.190669
  H     -10.825037     -7.023124      5.809995
  H      -8.568133     -7.285805      6.298578
  H      -8.073684     -4.995093      7.082409
  H      -6.857881     -5.818503      6.089772
  H      -7.191641     -3.455303      5.552089
  H      -8.865941     -3.737792      5.065197
  H      -8.725360     -6.118922      3.314506
  H      -9.353909     -4.542469      2.898348
  H      -9.017414     -5.591682      0.797671
  H      -7.451522     -6.263215      1.231887
  H      -7.675419     -4.007180     -0.305585
  H      -6.297698     -4.278084      0.768642
  H      -8.820071     -2.751663      1.591801
  H      -7.306617     -1.991740      1.102233
  H      -6.089508     -2.830675      2.952884
  H      -7.610376     -2.256597      3.638577
  H      -3.805825     -1.091071      9.844447
  H      -4.170296      0.166173      8.640244
  H      -2.484247     -0.086731      9.192284
  H      -3.086649     -1.111111      6.985754
  H      -2.499431     -3.067713      9.082317
  H      -1.266205     -2.079834      8.295146
  H      -2.346194     -3.011691      6.053879
  H      -1.088552     -3.903983      6.893474
  H      -1.255472     -5.927968      7.670398
  H      -2.672445     -6.956526      7.427545
  H      -2.084662     -6.643910      9.838582
  H      -2.459943     -4.934858      9.705524
  H      -4.338416     -7.299258      9.736750
  H      -4.592148     -5.663781     10.349350
  H      -6.066515     -5.734376      8.480663
  H      -4.976516     -6.720082      7.510088
  H      -4.422024     -3.808414      8.283644
  H      -5.122041     -4.304871      6.751141
  N      -4.610680     -2.681469      5.017026
  H      -5.284121     -1.983022      4.697338
  H      -4.478375     -2.543720      6.020588
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904094974165
  N      -3.296408     -3.825810      2.308140
  C      -3.248689     -4.875061      1.284917
  C      -2.844129     -6.201612      1.904334
  N      -3.713666     -6.472399      3.069375
  C      -4.996543     -7.103690      2.684725
  C      -6.075763     -6.624756      3.642832
  N      -6.065871     -5.158489      3.653632
  Mo     -4.238829     -4.414381      3.993514
  N      -3.178560     -5.271311      5.517906
  C      -2.225717     -6.246103      4.981540
  C      -2.995099     -7.232384      4.117478
  H      -1.702191     -6.811052      5.764414
  H      -1.429089     -5.767733      4.375113
  H      -3.739744     -7.739719      4.747217
  H      -2.342991     -7.998035      3.657162
  H      -7.046119     -7.036154      3.333823
  H      -5.880195     -7.045910      4.649086
  H      -5.248203     -6.766895      1.669349
  H      -4.899770     -8.205127      2.673961
  H      -2.537499     -4.655831      0.478755
  H      -4.237053     -4.984251      0.795800
  H      -1.808607     -6.122293      2.265200
  H      -2.894011     -7.036299      1.179303
  C       1.517275     -1.828719      2.062301
  N       0.405200     -0.988117      2.491560
  C      -0.390899     -1.585906      3.567593
  C      -1.250631     -2.790114      3.167201
  C      -2.408611     -2.621164      2.142945
  C      -1.821647     -2.462198      0.721144
  C      -2.853600     -2.150625     -0.368176
  C      -3.691931     -0.921752     -0.007314
  C      -4.296871     -1.084091      1.387251
  C      -3.207884     -1.333631      2.429381
  C     -10.200989     -6.132025      5.941446
  N      -8.800981     -6.477444      5.722213
  C      -7.872767     -5.393490      6.059906
  C      -7.871226     -4.205747      5.100164
  C      -7.373231     -4.441877      3.648050
  C      -8.455469     -5.182263      2.830236
  C      -8.095369     -5.388201      1.351448
  C      -7.396567     -4.153612      0.745126
  C      -7.735276     -2.907996      1.560595
  C      -7.180406     -3.037814      2.984177
  C      -3.433988     -0.596109      8.937959
  N      -3.305456     -1.580694      7.871009
  C      -2.252681     -2.565245      8.127764
  C      -2.140278     -3.562453      6.969637
  C      -3.030812     -4.850348      6.947037
  C      -2.344738     -5.962598      7.798806
  C      -2.703398     -5.910793      9.286346
  C      -4.199369     -6.226102      9.490298
  C      -5.003209     -5.878473      8.227737
  C      -4.448897     -4.626839      7.549437
  H       2.141993     -2.202045      2.902714
  H       2.161313     -1.264309      1.373973
  H       1.137169     -2.705599      1.517850
  H       0.772042     -0.093938      2.819882
  H       0.259921     -1.927367      4.405981
  H      -1.039148     -0.797547      3.978281
  H      -0.607388     -3.617655      2.819253
  H      -1.709725     -3.146099      4.102734
  H      -1.207775     -3.336176      0.448226
  H      -1.113780     -1.620993      0.796408
  H      -2.333715     -1.992625     -1.327327
  H      -3.531527     -3.006731     -0.519366
  H      -4.480381     -0.763838     -0.760927
  H      -3.050209     -0.022508     -0.021875
  H      -4.887632     -0.194978      1.661215
  H      -4.990681     -1.940455      1.381983
  H      -3.623533     -1.396004      3.444755
  H      -2.504641     -0.484283      2.407439
  H     -10.402188     -5.701326      6.946521
  H     -10.529384     -5.394424      5.194410
  H     -10.825277     -7.028004      5.817790
  H      -8.567161     -7.287109      6.298835
  H      -8.075651     -4.993715      7.079706
  H      -6.859148     -5.816024      6.086621
  H      -7.196692     -3.455725      5.544916
  H      -8.871528     -3.740915      5.060217
  H      -8.725524     -6.128669      3.315948
  H      -9.358866     -4.554184      2.896863
  H      -9.023168     -5.606025      0.798002
  H      -7.456577     -6.276510      1.231383
  H      -7.678754     -4.026408     -0.311117
  H      -6.303365     -4.291793      0.767728
  H      -8.829282     -2.765546      1.579800
  H      -7.316219     -2.005021      1.089595
  H      -6.100798     -2.831668      2.945510
  H      -7.625031     -2.262443      3.627676
  H      -3.799644     -1.091025      9.851298
  H      -4.169224      0.168411      8.651032
  H      -2.480362     -0.086601      9.194392
  H      -3.095690     -1.105869      6.988871
  H      -2.495512     -3.066307      9.077961
  H      -1.266908     -2.074074      8.287851
  H      -2.358818     -3.001814      6.049260
  H      -1.092904     -3.893096      6.877772
  H      -1.252797     -5.915533      7.668579
  H      -2.666299     -6.949216      7.427675
  H      -2.079565     -6.630697      9.838033
  H      -2.459099     -4.922619      9.701325
  H      -4.332262     -7.291309      9.738434
  H      -4.588567     -5.654903     10.348019
  H      -6.064063     -5.732871      8.480263
  H      -4.971578     -6.717219      7.510717
  H      -4.421889     -3.803433      8.278931
  H      -5.124044     -4.303570      6.748310
  N      -4.628364     -2.682771      5.015977
  H      -5.298077     -1.983115      4.691981
  H      -4.488564     -2.538226      6.017461
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904111761162
  N      -3.299230     -3.821434      2.309938
  C      -3.253325     -4.870473      1.286261
  C      -2.844326     -6.196290      1.904164
  N      -3.713146     -6.469616      3.069525
  C      -4.995281     -7.103004      2.684916
  C      -6.075608     -6.624872      3.642182
  N      -6.068345     -5.158457      3.650576
  Mo     -4.242381     -4.412607      3.994011
  N      -3.177008     -5.265615      5.515692
  C      -2.223862     -6.240996      4.980330
  C      -2.993067     -7.228514      4.117368
  H      -1.699999     -6.804796      5.763729
  H      -1.427450     -5.763081      4.373305
  H      -3.736665     -7.736276      4.747989
  H      -2.340656     -7.993879      3.657001
  H      -7.045254     -7.038102      3.332970
  H      -5.880461     -7.044671      4.649036
  H      -5.247148     -6.767428      1.669172
  H      -4.896986     -8.204293      2.674932
  H      -2.546994     -4.648685      0.476438
  H      -4.243589     -4.982129      0.801773
  H      -1.809012     -6.114459      2.265041
  H      -2.892284     -7.030755      1.178765
  C       1.524199     -1.856194      2.054722
  N       0.420922     -1.007833      2.491254
  C      -0.376232     -1.602516      3.568068
  C      -1.245451     -2.799613      3.166735
  C      -2.406786     -2.620118      2.147838
  C      -1.826541     -2.456691      0.724021
  C      -2.864129     -2.136327     -0.357376
  C      -3.693998     -0.904674      0.013529
  C      -4.291355     -1.069126      1.411041
  C      -3.197605     -1.329944      2.445575
  C     -10.196621     -6.138393      5.945721
  N      -8.795833     -6.479313      5.724010
  C      -7.871076     -5.391275      6.058390
  C      -7.874520     -4.205793      5.095675
  C      -7.376625     -4.444071      3.644145
  C      -8.457649     -5.188439      2.828131
  C      -8.097410     -5.397799      1.349723
  C      -7.396747     -4.165834      0.740776
  C      -7.736896     -2.917090      1.551174
  C      -7.185856     -3.041558      2.976681
  C      -3.443343     -0.589400      8.932861
  N      -3.312116     -1.573186      7.865450
  C      -2.258011     -2.556220      8.123017
  C      -2.144459     -3.553441      6.965062
  C      -3.030793     -4.843909      6.945067
  C      -2.341058     -5.953658      7.797374
  C      -2.702148     -5.906114      9.284446
  C      -4.197181     -6.227911      9.485508
  C      -5.000800     -5.879410      8.223019
  C      -4.449268     -4.624871      7.547768
  H       2.149068     -2.237769      2.891343
  H       2.170379     -1.294829      1.365926
  H       1.134484     -2.727840      1.508726
  H       0.796243     -0.117593      2.820669
  H       0.274339     -1.950416      4.404021
  H      -1.018067     -0.810807      3.982263
  H      -0.608729     -3.630224      2.814090
  H      -1.703393     -3.155598      4.102900
  H      -1.218685     -3.332557      0.443652
  H      -1.114325     -1.619201      0.798466
  H      -2.349567     -1.976551     -1.319140
  H      -3.546840     -2.988749     -0.507721
  H      -4.486124     -0.739814     -0.734760
  H      -3.047725     -0.008686     -0.001682
  H      -4.875656     -0.178011      1.692270
  H      -4.990119     -1.921486      1.406184
  H      -3.608511     -1.395293      3.462833
  H      -2.490098     -0.484271      2.423848
  H     -10.396927     -5.706587      6.950526
  H     -10.529461     -5.403147      5.198306
  H     -10.818185     -7.036681      5.825180
  H      -8.558320     -7.287253      6.301561
  H      -8.074456     -4.990021      7.077483
  H      -6.855730     -5.809711      6.085232
  H      -7.201662     -3.452525      5.537533
  H      -8.876150     -3.743949      5.055231
  H      -8.726412     -6.133930      3.316220
  H      -9.361988     -4.561490      2.893051
  H      -9.025575     -5.615168      0.796629
  H      -7.460035     -6.287389      1.231232
  H      -7.676194     -4.042509     -0.316652
  H      -6.303714     -4.304773      0.766556
  H      -8.830994     -2.774721      1.567184
  H      -7.316891     -2.015770      1.077722
  H      -6.106783     -2.832486      2.940996
  H      -7.634588     -2.265704      3.616749
  H      -3.809186     -1.085471      9.845513
  H      -4.179607      0.174062      8.645784
  H      -2.490661     -0.078809      9.190553
  H      -3.101937     -1.097551      6.983820
  H      -2.501073     -3.057499      9.072999
  H      -1.273145     -2.063491      8.283576
  H      -2.366565     -2.994192      6.044579
  H      -1.096279     -3.880904      6.871072
  H      -1.249113     -5.902150      7.668585
  H      -2.657749     -6.941402      7.425050
  H      -2.076043     -6.624152      9.835944
  H      -2.462959     -4.917630      9.701721
  H      -4.326548     -7.294295      9.730436
  H      -4.589413     -5.660684     10.344521
  H      -6.062348     -5.737629      8.474706
  H      -4.966029     -6.716466      7.504134
  H      -4.423346     -3.803299      8.279360
  H      -5.125415     -4.300836      6.747864
  N      -4.644976     -2.684143      5.015260
  H      -5.311053     -1.983012      4.687592
  H      -4.497693     -2.532033      6.014381
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904140084242
  N      -3.302108     -3.815514      2.312055
  C      -3.256098     -4.863477      1.287275
  C      -2.842697     -6.188823      1.902972
  N      -3.712739     -6.466657      3.066511
  C      -4.993305     -7.102400      2.679736
  C      -6.075987     -6.626826      3.636306
  N      -6.072589     -5.160305      3.642940
  Mo     -4.248475     -4.412059      3.992847
  N      -3.177607     -5.259581      5.511170
  C      -2.224769     -6.237346      4.978736
  C      -2.992873     -7.224801      4.114817
  H      -1.703874     -6.801349      5.763904
  H      -1.425804     -5.761470      4.373505
  H      -3.736501     -7.733743      4.744517
  H      -2.339406     -7.989684      3.655214
  H      -7.044374     -7.042238      3.326061
  H      -5.881629     -7.046097      4.643400
  H      -5.245052     -6.766266      1.664107
  H      -4.892660     -8.203402      2.668420
  H      -2.554291     -4.638160      0.474452
  H      -4.247219     -4.977842      0.805602
  H      -1.808471     -6.104689      2.266404
  H      -2.886598     -7.022203      1.176076
  C       1.534573     -1.891092      2.038035
  N       0.443449     -1.036384      2.492117
  C      -0.350762     -1.632639      3.569980
  C      -1.233685     -2.818314      3.164467
  C      -2.402196     -2.619274      2.157234
  C      -1.835457     -2.443343      0.729583
  C      -2.885355     -2.107925     -0.335356
  C      -3.701250     -0.873236      0.056411
  C      -4.282500     -1.044316      1.459821
  C      -3.179030     -1.326372      2.478371
  C     -10.189273     -6.143423      5.954826
  N      -8.787833     -6.478627      5.727493
  C      -7.867349     -5.384452      6.053781
  C      -7.878672     -4.204178      5.084907
  C      -7.382305     -4.449024      3.634318
  C      -8.463230     -5.200424      2.823983
  C      -8.104792     -5.420516      1.346533
  C      -7.396833     -4.197142      0.729986
  C      -7.737132     -2.939838      1.527282
  C      -7.195108     -3.051060      2.957354
  C      -3.453815     -0.584128      8.931073
  N      -3.319113     -1.564212      7.860960
  C      -2.263518     -2.545996      8.116062
  C      -2.150628     -3.541503      6.956475
  C      -3.032565     -4.834448      6.940333
  C      -2.339248     -5.939965      7.794890
  C      -2.699697     -5.891907      9.282088
  C      -4.194166     -6.217286      9.483899
  C      -4.998275     -5.874536      8.220234
  C      -4.451250     -4.619019      7.543239
  H       2.162801     -2.286944      2.865465
  H       2.180554     -1.329173      1.349526
  H       1.132087     -2.753389      1.486558
  H       0.830112     -0.152441      2.825354
  H       0.302015     -1.992520      4.398986
  H      -0.983609     -0.839234      3.994523
  H      -0.606141     -3.650921      2.800112
  H      -1.686971     -3.178998      4.101316
  H      -1.235632     -3.319503      0.433328
  H      -1.118050     -1.610494      0.803733
  H      -2.382855     -1.943333     -1.302693
  H      -3.575301     -2.954902     -0.482895
  H      -4.501604     -0.696077     -0.680265
  H      -3.047975      0.017614      0.039264
  H      -4.854663     -0.150332      1.756592
  H      -4.990035     -1.889239      1.455623
  H      -3.580897     -1.400174      3.498840
  H      -2.464896     -0.486586      2.458407
  H     -10.385786     -5.707180      6.958470
  H     -10.529947     -5.413563      5.205660
  H     -10.807217     -7.045236      5.842548
  H      -8.544074     -7.283111      6.307270
  H      -8.070057     -4.979265      7.071463
  H      -6.849847     -5.797600      6.080310
  H      -7.208046     -3.445319      5.520536
  H      -8.882384     -3.747000      5.043232
  H      -8.731291     -6.142408      3.319237
  H      -9.368013     -4.573591      2.884823
  H      -9.034892     -5.634473      0.795232
  H      -7.473634     -6.315095      1.232256
  H      -7.670269     -4.082968     -0.330014
  H      -6.304579     -4.340211      0.762638
  H      -8.831052     -2.795185      1.536223
  H      -7.313041     -2.043877      1.047175
  H      -6.117267     -2.835533      2.928728
  H      -7.653663     -2.273412      3.588309
  H      -3.820730     -1.083367      9.841577
  H      -4.190579      0.179313      8.645278
  H      -2.502303     -0.073187      9.192388
  H      -3.110554     -1.085964      6.980472
  H      -2.505412     -3.049463      9.065147
  H      -1.279117     -2.052481      8.276868
  H      -2.378639     -2.983004      6.036960
  H      -1.101728     -3.865128      6.857644
  H      -1.247443     -5.886516      7.665109
  H      -2.653809     -6.929414      7.425373
  H      -2.071457     -6.607922      9.833703
  H      -2.462877     -4.902674      9.698960
  H      -4.321374     -7.283147      9.732117
  H      -4.587752     -5.648222     10.341059
  H      -6.060803     -5.737042      8.470280
  H      -4.959121     -6.712849      7.503023
  H      -4.426671     -3.796758      8.274205
  H      -5.129374     -4.297022      6.744163
  N      -4.669285     -2.686221      5.009260
  H      -5.328207     -1.981812      4.675088
  H      -4.510489     -2.522190      6.004646
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904172780914
  N      -3.309356     -3.806129      2.315666
  C      -3.262909     -4.854494      1.291180
  C      -2.839021     -6.177505      1.904221
  N      -3.708200     -6.463045      3.066764
  C      -4.985941     -7.103812      2.678047
  C      -6.072366     -6.631587      3.632022
  N      -6.073655     -5.165313      3.636740
  Mo     -4.252996     -4.411996      3.995025
  N      -3.174685     -5.253044      5.509540
  C      -2.220422     -6.231009      4.979605
  C      -2.985825     -7.219521      4.114175
  H      -1.701409     -6.794544      5.766351
  H      -1.419570     -5.755230      4.376806
  H      -3.728244     -7.731681      4.742805
  H      -2.330049     -7.982127      3.654140
  H      -7.038401     -7.050057      3.319054
  H      -5.879644     -7.049966      4.639719
  H      -5.237409     -6.769127      1.661844
  H      -4.881135     -8.204346      2.667228
  H      -2.570019     -4.624566      0.471974
  H      -4.256465     -4.975359      0.816700
  H      -1.806029     -6.086898      2.269537
  H      -2.876369     -7.010228      1.176172
  C       1.542732     -1.927148      2.013487
  N       0.465355     -1.066681      2.488683
  C      -0.323579     -1.665570      3.568568
  C      -1.222520     -2.837601      3.159291
  C      -2.399787     -2.616897      2.166552
  C      -1.849349     -2.429390      0.733920
  C      -2.913804     -2.077912     -0.311216
  C      -3.711815     -0.838493      0.102367
  C      -4.273295     -1.013790      1.513274
  C      -3.158658     -1.319919      2.512273
  C     -10.188470     -6.138009      5.961319
  N      -8.787247     -6.473150      5.731384
  C      -7.867306     -5.375889      6.049033
  C      -7.881067     -4.202303      5.072680
  C      -7.385325     -4.456799      3.623832
  C      -8.466733     -5.214851      2.819863
  C      -8.111780     -5.447104      1.343336
  C      -7.395223     -4.233834      0.717900
  C      -7.732421     -2.967066      1.501419
  C      -7.199184     -3.064867      2.935715
  C      -3.465526     -0.577592      8.929256
  N      -3.326816     -1.555036      7.857514
  C      -2.268759     -2.534298      8.111105
  C      -2.155594     -3.528736      6.950489
  C      -3.031820     -4.824923      6.938503
  C      -2.335408     -5.926021      7.796073
  C      -2.701614     -5.881669      9.281961
  C      -4.195365     -6.215423      9.477224
  C      -4.996580     -5.872450      8.211758
  C      -4.451495     -4.613665      7.539474
  H       2.177158     -2.336916      2.829314
  H       2.185893     -1.364543      1.322899
  H       1.126084     -2.780223      1.458209
  H       0.864624     -0.189951      2.826063
  H       0.332748     -2.039529      4.388271
  H      -0.945203     -0.870525      4.006462
  H      -0.605931     -3.672193      2.780772
  H      -1.670746     -3.204224      4.096387
  H      -1.259721     -3.306339      0.420385
  H      -1.125580     -1.602119      0.805747
  H      -2.426797     -1.910888     -1.286012
  H      -3.612967     -2.918509     -0.451852
  H      -4.521891     -0.647984     -0.620238
  H      -3.049704      0.045665      0.080094
  H      -4.828700     -0.114879      1.826656
  H      -4.992534     -1.848445      1.512855
  H      -3.549568     -1.400890      3.536555
  H      -2.435513     -0.488209      2.492215
  H     -10.381619     -5.696236      6.963181
  H     -10.532261     -5.412461      5.209412
  H     -10.806016     -7.040899      5.856019
  H      -8.541146     -7.273950      6.315211
  H      -8.068858     -4.964631      7.064582
  H      -6.849500     -5.788113      6.077258
  H      -7.211521     -3.439055      5.502138
  H      -8.885627     -3.747107      5.027777
  H      -8.735208     -6.152372      3.323486
  H      -9.371657     -4.587627      2.876531
  H      -9.044528     -5.656342      0.794633
  H      -7.488529     -6.347764      1.233323
  H      -7.663837     -4.128934     -0.344280
  H      -6.304017     -4.382991      0.755826
  H      -8.825850     -2.818025      1.503892
  H      -7.302826     -2.077611      1.014016
  H      -6.122115     -2.845188      2.913423
  H      -7.665136     -2.283763      3.557070
  H      -3.831990     -1.079657      9.838389
  H      -4.204232      0.184375      8.644574
  H      -2.515855     -0.064423      9.192953
  H      -3.119729     -1.074952      6.977748
  H      -2.508552     -3.039800      9.059537
  H      -1.285303     -2.038943      8.271919
  H      -2.390251     -2.971619      6.031701
  H      -1.105708     -3.847667      6.847098
  H      -1.243438     -5.868056      7.669265
  H      -2.644356     -6.917036      7.426060
  H      -2.071690     -6.595435      9.834578
  H      -2.471995     -4.892398      9.702427
  H      -4.318551     -7.282654      9.721562
  H      -4.594621     -5.651236     10.334966
  H      -6.060582     -5.739334      8.458077
  H      -4.952186     -6.708971      7.492810
  H      -4.429140     -3.793464      8.273014
  H      -5.129526     -4.289591      6.741064
  N      -4.692608     -2.688733      5.005786
  H      -5.342669     -1.979840      4.664341
  H      -4.525837     -2.514378      5.998097
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904200261195
  N      -3.313387     -3.799788      2.318891
  C      -3.263495     -4.849439      1.295622
  C      -2.835766     -6.171131      1.908540
  N      -3.706800     -6.460749      3.068700
  C      -4.981807     -7.104189      2.675982
  C      -6.071885     -6.634134      3.626205
  N      -6.074278     -5.168435      3.631155
  Mo     -4.256316     -4.411267      3.997127
  N      -3.176999     -5.250077      5.511996
  C      -2.222266     -6.228839      4.984657
  C      -2.985490     -7.216788      4.116731
  H      -1.706940     -6.793522      5.772994
  H      -1.418224     -5.753888      4.385376
  H      -3.728982     -7.730266      4.743110
  H      -2.328056     -7.978533      3.657571
  H      -7.036124     -7.053607      3.309198
  H      -5.882262     -7.052792      4.634509
  H      -5.231040     -6.769651      1.659164
  H      -4.874679     -8.204501      2.665216
  H      -2.572932     -4.618448      0.474667
  H      -4.257097     -4.973708      0.822385
  H      -1.804140     -6.077262      2.276819
  H      -2.868452     -7.003605      1.179925
  C       1.547545     -1.946214      1.983248
  N       0.479675     -1.085591      2.479020
  C      -0.300252     -1.690950      3.561564
  C      -1.211054     -2.853032      3.150542
  C      -2.397279     -2.615448      2.172304
  C      -1.862334     -2.416829      0.735088
  C      -2.941068     -2.057980     -0.292304
  C      -3.727170     -0.816617      0.138133
  C      -4.269067     -0.994860      1.556355
  C      -3.143785     -1.316964      2.537991
  C     -10.187145     -6.144643      5.958616
  N      -8.785277     -6.476568      5.727570
  C      -7.867686     -5.376294      6.041587
  C      -7.884620     -4.205118      5.062917
  C      -7.387418     -4.461929      3.614935
  C      -8.467051     -5.223293      2.811997
  C      -8.111094     -5.460692      1.336352
  C      -7.385154     -4.253583      0.710276
  C      -7.724189     -2.981765      1.484269
  C      -7.202896     -3.071879      2.923586
  C      -3.465815     -0.571553      8.928571
  N      -3.327138     -1.548758      7.856820
  C      -2.269219     -2.528010      8.109659
  C      -2.157971     -3.523344      6.949503
  C      -3.034339     -4.819320      6.940402
  C      -2.338569     -5.918726      7.800380
  C      -2.705982     -5.872035      9.285924
  C      -4.200036     -6.205610      9.480291
  C      -5.000111     -5.864303      8.213701
  C      -4.454021     -4.606361      7.540758
  H       2.190287     -2.365770      2.787491
  H       2.184591     -1.379987      1.289916
  H       1.121206     -2.792712      1.425216
  H       0.887266     -0.214311      2.820552
  H       0.362466     -2.076870      4.370407
  H      -0.912563     -0.896801      4.014147
  H      -0.603380     -3.687674      2.757946
  H      -1.653144     -3.225904      4.088047
  H      -1.276507     -3.290756      0.406865
  H      -1.137772     -1.590121      0.804516
  H      -2.469734     -1.890026     -1.274565
  H      -3.645041     -2.896309     -0.423029
  H      -4.547074     -0.619053     -0.571360
  H      -3.060712      0.064055      0.108742
  H      -4.811023     -0.092465      1.883032
  H      -4.995908     -1.822471      1.561639
  H      -3.525042     -1.404518      3.565444
  H      -2.415037     -0.490305      2.516581
  H     -10.380082     -5.701928      6.960079
  H     -10.533349     -5.420958      5.206032
  H     -10.802461     -7.049235      5.855006
  H      -8.536075     -7.275346      6.312835
  H      -8.069307     -4.963308      7.056497
  H      -6.849142     -5.786843      6.070254
  H      -7.217922     -3.438683      5.490919
  H      -8.890816     -3.753587      5.015996
  H      -8.735945     -6.158875      3.319268
  H      -9.372390     -4.596292      2.865449
  H      -9.044271     -5.663994      0.786168
  H      -7.494067     -6.365945      1.228749
  H      -7.645353     -4.153190     -0.354464
  H      -6.294875     -4.407161      0.757061
  H      -8.817325     -2.830248      1.477863
  H      -7.289109     -2.096019      0.994927
  H      -6.127035     -2.845852      2.910916
  H      -7.678905     -2.291310      3.538052
  H      -3.832465     -1.073670      9.837615
  H      -4.204292      0.190682      8.644005
  H      -2.516312     -0.058228      9.192732
  H      -3.120631     -1.068784      6.976908
  H      -2.507371     -3.033365      9.058551
  H      -1.285185     -2.033316      8.269192
  H      -2.394307     -2.967085      6.030535
  H      -1.108279     -3.842545      6.844753
  H      -1.246547     -5.861815      7.673694
  H      -2.648266     -6.910151      7.432201
  H      -2.076706     -6.585783      9.839396
  H      -2.476482     -4.882823      9.706345
  H      -4.323521     -7.272495      9.726029
  H      -4.600048     -5.640309     10.336919
  H      -6.064372     -5.730476      8.458676
  H      -4.955549     -6.701660      7.495772
  H      -4.431465     -3.785674      8.273886
  H      -5.131672     -4.281643      6.742328
  N      -4.705631     -2.688817      5.004044
  H      -5.349061     -1.975812      4.658623
  H      -4.534334     -2.508820      5.994605
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904232100953
  N      -3.315512     -3.795900      2.322952
  C      -3.257262     -4.849199      1.303456
  C      -2.829001     -6.168914      1.919642
  N      -3.704389     -6.460460      3.075818
  C      -4.975641     -7.105788      2.676349
  C      -6.070125     -6.637464      3.620688
  N      -6.070121     -5.172695      3.629487
  Mo     -4.255216     -4.410626      4.002618
  N      -3.182278     -5.252344      5.522811
  C      -2.226558     -6.230694      4.997712
  C      -2.986739     -7.216971      4.125559
  H      -1.716071     -6.797967      5.787436
  H      -1.418519     -5.755775      4.403648
  H      -3.733077     -7.731074      4.748111
  H      -2.327376     -7.978189      3.668122
  H      -7.032484     -7.055886      3.297102
  H      -5.885852     -7.058280      4.629386
  H      -5.220197     -6.771294      1.658407
  H      -4.866751     -8.205981      2.666152
  H      -2.563422     -4.620009      0.484603
  H      -4.248675     -4.976556      0.826397
  H      -1.799243     -6.072193      2.292329
  H      -2.856732     -7.002078      1.191542
  C       1.545765     -1.938315      1.941858
  N       0.480472     -1.086195      2.457634
  C      -0.283492     -1.703506      3.544673
  C      -1.199928     -2.861439      3.135120
  C      -2.396528     -2.614382      2.172076
  C      -1.877676     -2.410063      0.729276
  C      -2.971565     -2.057076     -0.283082
  C      -3.751818     -0.814805      0.154952
  C      -4.272797     -0.989233      1.581536
  C      -3.136674     -1.315519      2.548899
  C     -10.194808     -6.154019      5.940635
  N      -8.792480     -6.487056      5.714325
  C      -7.874126     -5.388909      6.033591
  C      -7.887035     -4.214975      5.058821
  C      -7.384430     -4.466089      3.611175
  C      -8.460209     -5.223855      2.800754
  C      -8.098054     -5.454986      1.325350
  C      -7.362748     -4.247738      0.710239
  C      -7.707536     -2.978200      1.484093
  C      -7.199783     -3.072392      2.928290
  C      -3.453900     -0.565408      8.926928
  N      -3.318807     -1.546774      7.858720
  C      -2.263932     -2.528182      8.114273
  C      -2.155156     -3.528128      6.957791
  C      -3.038242     -4.820026      6.950082
  C      -2.348668     -5.921463      7.812323
  C      -2.718053     -5.869778      9.297232
  C      -4.213686     -6.196752      9.490156
  C      -5.010945     -5.853285      8.222397
  C      -4.457486     -4.598884      7.548888
  H       2.202465     -2.358599      2.734319
  H       2.169443     -1.364794      1.242317
  H       1.116624     -2.784377      1.385202
  H       0.889575     -0.216857      2.802372
  H       0.390640     -2.097677      4.339974
  H      -0.889433     -0.914112      4.014171
  H      -0.598046     -3.692922      2.727444
  H      -1.633576     -3.242028      4.073221
  H      -1.289020     -3.278229      0.391532
  H      -1.158223     -1.578380      0.793043
  H      -2.517520     -1.894298     -1.274229
  H      -3.675706     -2.898056     -0.395960
  H      -4.582682     -0.619767     -0.542337
  H      -3.085961      0.065801      0.112315
  H      -4.804360     -0.083233      1.915245
  H      -5.003179     -1.813103      1.597756
  H      -3.509414     -1.405299      3.579153
  H      -2.405724     -0.490837      2.522200
  H     -10.391782     -5.715589      6.943145
  H     -10.535905     -5.426516      5.189425
  H     -10.810735     -7.057316      5.829572
  H      -8.545740     -7.287030      6.298975
  H      -8.077731     -4.978532      7.049229
  H      -6.856683     -5.802198      6.064028
  H      -7.223193     -3.449399      5.492570
  H      -8.893687     -3.764544      5.009461
  H      -8.731108     -6.161258      3.303887
  H      -9.365823     -4.597132      2.853327
  H      -9.029115     -5.650170      0.768840
  H      -7.484896     -6.362641      1.215831
  H      -7.612575     -4.143116     -0.356653
  H      -6.273192     -4.403809      0.767018
  H      -8.800495     -2.825814      1.468247
  H      -7.267476     -2.091451      1.001118
  H      -6.125194     -2.840266      2.928368
  H      -7.685806     -2.297190      3.541712
  H      -3.820829     -1.063475      9.838094
  H      -4.190651      0.197747      8.640286
  H      -2.503229     -0.052817      9.188569
  H      -3.111124     -1.070688      6.976993
  H      -2.501869     -3.030021      9.065119
  H      -1.278025     -2.036334      8.271692
  H      -2.385659     -2.973626      6.036188
  H      -1.106793     -3.853389      6.857930
  H      -1.256353     -5.870036      7.686613
  H      -2.663293     -6.911740      7.445214
  H      -2.092973     -6.586101      9.852317
  H      -2.484546     -4.881376      9.717083
  H      -4.341538     -7.262914      9.736897
  H      -4.612528     -5.629103     10.345750
  H      -6.074578     -5.712856      8.466487
  H      -4.971059     -6.691655      7.505426
  H      -4.432418     -3.777619      8.281337
  H      -5.132258     -4.271245      6.749280
  N      -4.701405     -2.686178      5.007927
  H      -5.340812     -1.969255      4.662549
  H      -4.533247     -2.509062      5.999677
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904249782304
  N      -3.313929     -3.793576      2.323569
  C      -3.246999     -4.847290      1.304373
  C      -2.821872     -6.167028      1.922694
  N      -3.703309     -6.458083      3.074388
  C      -4.972038     -7.104617      2.669025
  C      -6.070108     -6.639437      3.611596
  N      -6.072467     -5.174477      3.622180
  Mo     -4.258520     -4.409509      4.000161
  N      -3.187392     -5.249722      5.523170
  C      -2.231710     -6.229412      5.001013
  C      -2.990462     -7.214809      4.127360
  H      -1.724654     -6.797782      5.792147
  H      -1.421131     -5.756031      4.409174
  H      -3.739619     -7.727085      4.747988
  H      -2.330467     -7.977415      3.672943
  H      -7.031012     -7.059599      3.285895
  H      -5.887301     -7.061153      4.620380
  H      -5.214020     -6.767799      1.651218
  H      -4.860971     -8.204647      2.656768
  H      -2.546942     -4.617529      0.490857
  H      -4.235112     -4.975417      0.820762
  H      -1.793680     -6.070299      2.299707
  H      -2.846734     -7.000115      1.194440
  C       1.550340     -1.961098      1.905926
  N       0.497784     -1.108097      2.445923
  C      -0.255587     -1.733514      3.535790
  C      -1.184121     -2.881681      3.125348
  C      -2.389075     -2.615124      2.177892
  C      -1.886790     -2.395369      0.731586
  C      -2.995180     -2.036252     -0.261911
  C      -3.764199     -0.793810      0.194872
  C      -4.264080     -0.974689      1.628198
  C      -3.117220     -1.316481      2.578080
  C     -10.193792     -6.166907      5.937868
  N      -8.791144     -6.496621      5.709519
  C      -7.874585     -5.396861      6.028732
  C      -7.891545     -4.222610      5.054175
  C      -7.388501     -4.471116      3.605765
  C      -8.462747     -5.229255      2.793924
  C      -8.096928     -5.460006      1.319037
  C      -7.351904     -4.256171      0.709322
  C      -7.702331     -2.984371      1.476808
  C      -7.208435     -3.075503      2.926453
  C      -3.467049     -0.556268      8.917319
  N      -3.328652     -1.537819      7.849445
  C      -2.273057     -2.517804      8.107811
  C      -2.162474     -3.520804      6.954259
  C      -3.044013     -4.814319      6.949315
  C      -2.352151     -5.912641      7.813558
  C      -2.717769     -5.854593      9.299177
  C      -4.212739     -6.180771      9.497640
  C      -5.013036     -5.845796      8.229572
  C      -4.463141     -4.593570      7.549067
  H       2.214612     -2.395227      2.684546
  H       2.168499     -1.383558      1.204784
  H       1.107784     -2.797545      1.345246
  H       0.917306     -0.245767      2.795781
  H       0.426921     -2.140908      4.317392
  H      -0.850565     -0.945853      4.021953
  H      -0.593629     -3.713357      2.701969
  H      -1.611457     -3.268061      4.064499
  H      -1.299457     -3.257678      0.377043
  H      -1.169012     -1.562133      0.795254
  H      -2.557506     -1.870945     -1.259967
  H      -3.702299     -2.876077     -0.365027
  H      -4.605190     -0.592217     -0.488295
  H      -3.095940      0.084780      0.147095
  H      -4.784041     -0.067402      1.976292
  H      -4.998860     -1.794239      1.648207
  H      -3.480052     -1.415816      3.611139
  H      -2.381880     -0.495639      2.551112
  H     -10.390986     -5.730587      6.941278
  H     -10.537156     -5.438980      5.188082
  H     -10.807859     -7.071389      5.825923
  H      -8.541668     -7.296691      6.292921
  H      -8.078134     -4.987328      7.044668
  H      -6.856102     -5.807815      6.057628
  H      -7.229756     -3.455395      5.488145
  H      -8.899767     -3.775876      5.005680
  H      -8.733740     -6.166949      3.296405
  H      -9.368091     -4.602096      2.845238
  H      -9.027033     -5.648250      0.758576
  H      -7.488665     -6.370991      1.209674
  H      -7.590418     -4.152991     -0.360356
  H      -6.263674     -4.415216      0.778196
  H      -8.794918     -2.830932      1.449983
  H      -7.256673     -2.099214      0.995766
  H      -6.136158     -2.834298      2.938582
  H      -7.707296     -2.305159      3.535566
  H      -3.835484     -1.054546      9.827744
  H      -4.203780      0.206119      8.628579
  H      -2.517462     -0.042620      9.180710
  H      -3.118783     -1.060895      6.968721
  H      -2.511174     -3.017054      9.060058
  H      -1.287615     -2.024763      8.264411
  H      -2.392565     -2.968921      6.030802
  H      -1.113704     -3.845355      6.856107
  H      -1.260175     -5.860929      7.685276
  H      -2.667275     -6.904420      7.450964
  H      -2.091313     -6.568694      9.855577
  H      -2.482785     -4.864149      9.713718
  H      -4.339309     -7.245253      9.752155
  H      -4.610045     -5.607154     10.349988
  H      -6.076377     -5.706000      8.475203
  H      -4.972999     -6.687605      7.516557
  H      -4.438920     -3.769138      8.277857
  H      -5.139203     -4.271069      6.748674
  N      -4.717115     -2.689241      5.006364
  H      -5.353439     -1.970691      4.659189
  H      -4.539042     -2.503316      5.994692
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904263935504
  N      -3.310507     -3.797123      2.323153
  C      -3.241725     -4.850926      1.303856
  C      -2.819922     -6.171473      1.923387
  N      -3.703264     -6.460270      3.074182
  C      -4.972847     -7.104887      2.667914
  C      -6.070553     -6.639359      3.611700
  N      -6.071802     -5.173873      3.623832
  Mo     -4.256489     -4.411303      4.000089
  N      -3.191061     -5.255719      5.525577
  C      -2.234505     -6.234529      5.003108
  C      -2.992811     -7.218695      4.127972
  H      -1.727885     -6.803757      5.793955
  H      -1.423874     -5.760480      4.411930
  H      -3.743132     -7.730144      4.747794
  H      -2.333135     -7.981823      3.674009
  H      -7.032103     -7.058357      3.286326
  H      -5.887856     -7.062068      4.620024
  H      -5.214475     -6.766907      1.650435
  H      -4.862784     -8.204991      2.654675
  H      -2.537642     -4.621402      0.493894
  H      -4.228304     -4.977772      0.816625
  H      -1.791789     -6.076584      2.300973
  H      -2.845858     -7.004516      1.195163
  C       1.547537     -1.939244      1.908486
  N       0.488316     -1.092997      2.446364
  C      -0.261709     -1.723333      3.535949
  C      -1.183241     -2.877045      3.124912
  C      -2.388045     -2.615961      2.175846
  C      -1.884073     -2.399284      0.729659
  C      -2.990676     -2.046095     -0.267960
  C      -3.763550     -0.804075      0.183395
  C      -4.265822     -0.982138      1.616263
  C      -3.120391     -1.317659      2.570513
  C     -10.194818     -6.162784      5.935556
  N      -8.792728     -6.495694      5.708910
  C      -7.873977     -5.398546      6.031078
  C      -7.888733     -4.222458      5.058218
  C      -7.386749     -4.469262      3.609242
  C      -8.462022     -5.225165      2.796395
  C      -8.095818     -5.453448      1.321263
  C      -7.352292     -4.248032      0.712961
  C      -7.701984     -2.977647      1.483679
  C      -7.205865     -3.072287      2.932495
  C      -3.461803     -0.557170      8.913086
  N      -3.326834     -1.541557      7.847163
  C      -2.272148     -2.522443      8.106868
  C      -2.162223     -3.527679      6.955379
  C      -3.046424     -4.819693      6.950979
  C      -2.356084     -5.919150      7.815308
  C      -2.720937     -5.859509      9.301030
  C      -4.216262     -6.182610      9.500742
  C      -5.016816     -5.846907      8.232977
  C      -4.464994     -4.596274      7.550961
  H       2.213787     -2.367661      2.688568
  H       2.162373     -1.358463      1.207130
  H       1.110987     -2.779518      1.348842
  H       0.901266     -0.227528      2.796325
  H       0.423731     -2.127177      4.316900
  H      -0.861279     -0.939554      4.022553
  H      -0.588839     -3.705458      2.700977
  H      -1.609020     -3.265188      4.063847
  H      -1.293493     -3.261124      0.379265
  H      -1.168794     -1.563812      0.792465
  H      -2.550497     -1.882959     -1.265277
  H      -3.695611     -2.887762     -0.370026
  H      -4.603733     -0.607026     -0.502090
  H      -3.097782      0.076376      0.134963
  H      -4.789790     -0.075660      1.960360
  H      -4.997388     -1.804487      1.636567
  H      -3.485498     -1.414029      3.602897
  H      -2.387200     -0.494954      2.542491
  H     -10.392832     -5.727391      6.939234
  H     -10.535369     -5.433081      5.186217
  H     -10.810982     -7.065605      5.821591
  H      -8.546245     -7.297191      6.291673
  H      -8.077273     -4.990330      7.047497
  H      -6.856074     -5.811005      6.059231
  H      -7.224992     -3.457299      5.493023
  H      -8.895901     -3.773426      5.011207
  H      -8.733407     -6.163864      3.296537
  H      -9.366521     -4.597020      2.849148
  H      -9.025553     -5.642589      0.760486
  H      -7.485915     -6.363181      1.210917
  H      -7.592367     -4.142835     -0.356170
  H      -6.264099     -4.406650      0.780297
  H      -8.794513     -2.823996      1.458224
  H      -7.256535     -2.091593      1.004082
  H      -6.133246     -2.832785      2.943365
  H      -7.702455     -2.302567      3.544108
  H      -3.829062     -1.052853      9.825387
  H      -4.198116      0.205443      8.623889
  H      -2.510814     -0.044459      9.173114
  H      -3.117197     -1.066793      6.965192
  H      -2.511080     -3.019276      9.060228
  H      -1.286331     -2.029747      8.262119
  H      -2.389039     -2.977047      6.030354
  H      -1.113961     -3.854682      6.859872
  H      -1.264024     -5.868426      7.687257
  H      -2.672017     -6.910727      7.452765
  H      -2.095385     -6.573734      9.858214
  H      -2.483988     -4.868592      9.713533
  H      -4.344491     -7.246660      9.756167
  H      -4.611937     -5.607469     10.352850
  H      -6.079577     -5.704896      8.479645
  H      -4.978833     -6.689245      7.520449
  H      -4.439100     -3.771242      8.278903
  H      -5.140666     -4.274287      6.750033
  N      -4.706759     -2.689777      5.008925
  H      -5.343554     -1.971087      4.662862
  H      -4.533512     -2.509195      5.999130
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904273336737
  N      -3.309520     -3.796733      2.325437
  C      -3.239446     -4.851610      1.306930
  C      -2.816226     -6.170970      1.927930
  N      -3.701047     -6.459926      3.077605
  C      -4.969939     -7.105011      2.669437
  C      -6.068608     -6.639963      3.611862
  N      -6.070509     -5.174529      3.623705
  Mo     -4.256034     -4.410819      4.002466
  N      -3.194440     -5.257404      5.530228
  C      -2.235702     -6.234969      5.008713
  C      -2.992129     -7.219246      4.131964
  H      -1.729379     -6.803847      5.799998
  H      -1.424988     -5.759772      4.418649
  H      -3.743248     -7.730643      4.750807
  H      -2.332025     -7.982165      3.678433
  H      -7.029654     -7.059119      3.285162
  H      -5.887537     -7.062498      4.620383
  H      -5.210151     -6.767795      1.651417
  H      -4.859524     -8.205016      2.657033
  H      -2.535759     -4.620779      0.497155
  H      -4.226013     -4.980439      0.820328
  H      -1.788854     -6.074132      2.306996
  H      -2.840184     -7.004481      1.200232
  C       1.547244     -1.936274      1.889656
  N       0.489842     -1.093444      2.436616
  C      -0.252431     -1.729096      3.528490
  C      -1.175904     -2.881420      3.118193
  C      -2.386428     -2.616154      2.176499
  C      -1.890749     -2.396929      0.727860
  C      -3.003761     -2.044318     -0.262765
  C      -3.773210     -0.802113      0.193577
  C      -4.266076     -0.980379      1.629728
  C      -3.115421     -1.317898      2.577348
  C     -10.196426     -6.166342      5.925060
  N      -8.793823     -6.499801      5.702558
  C      -7.875849     -5.403101      6.028887
  C      -7.889119     -4.225731      5.057232
  C      -7.385543     -4.470666      3.608807
  C      -8.458860     -5.226845      2.793319
  C      -8.089380     -5.452071      1.318452
  C      -7.346418     -4.244911      0.712958
  C      -7.698891     -2.975844      1.484724
  C      -7.205248     -3.072492      2.934095
  C      -3.455378     -0.552592      8.909936
  N      -3.324760     -1.539706      7.845644
  C      -2.270617     -2.521480      8.106134
  C      -2.162863     -3.528924      6.956678
  C      -3.049458     -4.819390      6.954709
  C      -2.361062     -5.918589      7.821556
  C      -2.729831     -5.858611      9.306239
  C      -4.225194     -6.182978      9.502027
  C      -5.023317     -5.843379      8.233639
  C      -4.467823     -4.593244      7.553571
  H       2.219880     -2.364364      2.664387
  H       2.155688     -1.353188      1.184700
  H       1.108040     -2.776670      1.332336
  H       0.903226     -0.228436      2.787191
  H       0.438926     -2.135862      4.302614
  H      -0.849367     -0.948115      4.022550
  H      -0.584927     -3.707985      2.686190
  H      -1.596412     -3.272998      4.058012
  H      -1.301522     -3.257932      0.373185
  H      -1.175947     -1.560890      0.787401
  H      -2.569966     -1.881651     -1.262930
  H      -3.709302     -2.886049     -0.359157
  H      -4.618098     -0.605308     -0.486169
  H      -3.107991      0.078493      0.140926
  H      -4.787599     -0.073968      1.977584
  H      -4.997564     -1.802942      1.653608
  H      -3.475915     -1.414599      3.611230
  H      -2.381655     -0.495984      2.546361
  H     -10.397847     -5.732603      6.928803
  H     -10.534156     -5.435129      5.175941
  H     -10.812922     -7.068506      5.807586
  H      -8.549992     -7.301914      6.285610
  H      -8.081594     -4.996283      7.045291
  H      -6.857683     -5.814747      6.058523
  H      -7.225465     -3.461030      5.493125
  H      -8.895984     -3.776113      5.009889
  H      -8.729717     -6.166930      3.290954
  H      -9.364164     -4.599816      2.845707
  H      -9.017721     -5.641841      0.755539
  H      -7.477690     -6.360562      1.207860
  H      -7.584796     -4.138921     -0.356455
  H      -6.258088     -4.401970      0.782302
  H      -8.791507     -2.823333      1.457243
  H      -7.253461     -2.088757      1.007069
  H      -6.132959     -2.831838      2.947592
  H      -7.703511     -2.304499      3.546466
  H      -3.819782     -1.046225      9.824448
  H      -4.192350      0.209705      8.621634
  H      -2.502862     -0.040478      9.165255
  H      -3.114990     -1.066871      6.962559
  H      -2.509753     -3.016038      9.060623
  H      -1.284482     -2.028892      8.259289
  H      -2.387684     -2.980191      6.030007
  H      -1.115242     -3.858470      6.862661
  H      -1.268627     -5.867253      7.696667
  H      -2.675040     -6.910499      7.458211
  H      -2.104899     -6.571061      9.866307
  H      -2.495504     -4.866624      9.717778
  H      -4.353263     -7.247934      9.753714
  H      -4.622742     -5.610912     10.355366
  H      -6.086011     -5.699438      8.479338
  H      -4.986200     -6.684712      7.519931
  H      -4.440121     -3.769144      8.282493
  H      -5.142191     -4.269475      6.752278
  N      -4.704992     -2.690615      5.013821
  H      -5.338605     -1.969792      4.666381
  H      -4.533212     -2.511504      6.004480
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904279047310
  N      -3.309837     -3.797771      2.325696
  C      -3.239089     -4.852839      1.307482
  C      -2.815293     -6.171671      1.929262
  N      -3.700348     -6.459990      3.078708
  C      -4.969344     -7.105238      2.670420
  C      -6.068044     -6.640452      3.613217
  N      -6.071084     -5.174908      3.624625
  Mo     -4.256583     -4.411216      4.002956
  N      -3.196673     -5.258355      5.531786
  C      -2.236754     -6.235207      5.010769
  C      -2.991995     -7.219548      4.133310
  H      -1.730485     -6.803629      5.802391
  H      -1.425981     -5.759494      4.421209
  H      -3.743408     -7.731206      4.751572
  H      -2.331625     -7.982219      3.679910
  H      -7.029054     -7.059941      3.286827
  H      -5.886578     -7.062816      4.621663
  H      -5.209860     -6.767845      1.652554
  H      -4.858628     -8.205199      2.657749
  H      -2.535371     -4.621183      0.498016
  H      -4.225404     -4.982371      0.820676
  H      -1.788138     -6.074521      2.308781
  H      -2.838864     -7.005554      1.201960
  C       1.545533     -1.929768      1.882294
  N       0.487000     -1.091753      2.434543
  C      -0.250088     -1.732803      3.526813
  C      -1.172835     -2.885139      3.115213
  C      -2.385520     -2.617699      2.176903
  C      -1.892571     -2.396930      0.727505
  C      -3.007828     -2.043419     -0.260247
  C      -3.774395     -0.800276      0.198502
  C      -4.263882     -0.978582      1.635841
  C      -3.111961     -1.319143      2.580793
  C     -10.198855     -6.166133      5.923156
  N      -8.796086     -6.500305      5.702409
  C      -7.878371     -5.403317      6.028496
  C      -7.891058     -4.226371      5.056261
  C      -7.386163     -4.471536      3.608451
  C      -8.458353     -5.227800      2.791153
  C      -8.086437     -5.453016      1.316951
  C      -7.343370     -4.245701      0.712032
  C      -7.696777     -2.976761      1.483698
  C      -7.205374     -3.073566      2.933665
  C      -3.452976     -0.551313      8.908544
  N      -3.322804     -1.538447      7.844140
  C      -2.269699     -2.521333      8.105292
  C      -2.162964     -3.529442      6.956413
  C      -3.050680     -4.819119      6.955728
  C      -2.362593     -5.918327      7.823077
  C      -2.732035     -5.858565      9.307616
  C      -4.227234     -6.184024      9.502415
  C      -5.025066     -5.842307      8.234339
  C      -4.468624     -4.592079      7.555213
  H       2.222200     -2.356961      2.653975
  H       2.149541     -1.343195      1.176442
  H       1.107280     -2.770618      1.324920
  H       0.898609     -0.226350      2.786240
  H       0.444788     -2.140600      4.297113
  H      -0.847471     -0.955084      4.025460
  H      -0.582125     -3.709421      2.678628
  H      -1.590294     -3.280111      4.054866
  H      -1.304090     -3.257613      0.370898
  H      -1.177528     -1.561072      0.786177
  H      -2.576491     -1.881246     -1.261522
  H      -3.714465     -2.884469     -0.354188
  H      -4.621010     -0.602103     -0.478702
  H      -3.108146      0.079427      0.144190
  H      -4.783330     -0.071740      1.985633
  H      -4.996522     -1.799908      1.660539
  H      -3.471269     -1.416314      3.615037
  H      -2.376920     -0.498419      2.549598
  H     -10.400953     -5.730556      6.925961
  H     -10.535919     -5.436135      5.172573
  H     -10.815552     -7.068316      5.806888
  H      -8.553353     -7.301662      6.286979
  H      -8.084785     -4.995967      7.044531
  H      -6.860145     -5.814685      6.058985
  H      -7.227605     -3.461414      5.492066
  H      -8.897782     -3.776461      5.008099
  H      -8.730123     -6.168033      3.287938
  H      -9.363766     -4.600765      2.842019
  H      -9.013810     -5.643589      0.752686
  H      -7.474006     -6.361154      1.207557
  H      -7.581151     -4.139786     -0.357497
  H      -6.254943     -4.402316      0.782074
  H      -8.789364     -2.824240      1.454636
  H      -7.250642     -2.089666      1.006763
  H      -6.133136     -2.832766      2.949168
  H      -7.704796     -2.305747      3.545366
  H      -3.817695     -1.044944      9.822919
  H      -4.189595      0.211358      8.620362
  H      -2.500112     -0.039934      9.163970
  H      -3.111842     -1.065648      6.961338
  H      -2.509819     -3.015088      9.059896
  H      -1.283164     -2.029590      8.258377
  H      -2.387175     -2.981567      6.029080
  H      -1.115618     -3.860017      6.862666
  H      -1.270070     -5.867084      7.698689
  H      -2.676262     -6.910262      7.459579
  H      -2.106848     -6.570173      9.868437
  H      -2.498883     -4.866193      9.718825
  H      -4.354801     -7.249627      9.751641
  H      -4.625246     -5.614112     10.356971
  H      -6.087673     -5.697779      8.480118
  H      -4.988563     -6.682979      7.519847
  H      -4.439750     -3.768564      8.284797
  H      -5.143082     -4.267247      6.754479
  N      -4.703109     -2.690252      5.014154
  H      -5.335528     -1.969150      4.664997
  H      -4.531575     -2.510197      6.004616
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904282603585
  N      -3.308780     -3.799069      2.326155
  C      -3.237460     -4.854815      1.308625
  C      -2.813932     -6.173104      1.931532
  N      -3.699606     -6.460311      3.080692
  C      -4.968788     -7.105298      2.672005
  C      -6.067544     -6.640312      3.614402
  N      -6.071262     -5.174837      3.625057
  Mo     -4.256866     -4.411159      4.003129
  N      -3.198793     -5.258659      5.533639
  C      -2.237917     -6.235301      5.013711
  C      -2.992178     -7.219892      4.135776
  H      -1.732176     -6.803098      5.806055
  H      -1.426589     -5.759646      4.424792
  H      -3.744162     -7.731622      4.753311
  H      -2.331616     -7.982555      3.682744
  H      -7.028549     -7.059981      3.288108
  H      -5.885932     -7.062275      4.622979
  H      -5.209041     -6.767612      1.654189
  H      -4.858335     -8.205294      2.659152
  H      -2.533729     -4.623168      0.499163
  H      -4.223449     -4.984723      0.821354
  H      -1.787085     -6.075923      2.311875
  H      -2.837074     -7.007645      1.204919
  C       1.544185     -1.925217      1.869373
  N       0.486612     -1.091336      2.429694
  C      -0.244313     -1.737948      3.522754
  C      -1.167912     -2.889382      3.110565
  C      -2.383928     -2.619370      2.177228
  C      -1.895498     -2.395536      0.726640
  C      -3.014725     -2.041196     -0.256308
  C      -3.778591     -0.797901      0.206755
  C      -4.262655     -0.977442      1.645825
  C      -3.107966     -1.321254      2.586039
  C     -10.200922     -6.169283      5.916903
  N      -8.797577     -6.502910      5.698418
  C      -7.881022     -5.405647      6.026529
  C      -7.892884     -4.228026      5.055417
  C      -7.386538     -4.472086      3.608074
  C      -8.457362     -5.228174      2.788692
  C      -8.082833     -5.452817      1.315146
  C      -7.339490     -4.244963      0.711558
  C      -7.694207     -2.976538      1.483481
  C      -7.205543     -3.073840      2.934137
  C      -3.451517     -0.550023      8.906996
  N      -3.320318     -1.537068      7.842611
  C      -2.268501     -2.520996      8.105383
  C      -2.162150     -3.529962      6.957227
  C      -3.051946     -4.818190      6.957159
  C      -2.365346     -5.917562      7.825712
  C      -2.735289     -5.856053      9.310062
  C      -4.230444     -6.181952      9.504050
  C      -5.027559     -5.838994      8.235800
  C      -4.469707     -4.589419      7.556643
  H       2.225807     -2.353219      2.636202
  H       2.143165     -1.335041      1.162236
  H       1.104977     -2.765342      1.311659
  H       0.898192     -0.226490      2.782785
  H       0.454651     -2.147770      4.288135
  H      -0.840740     -0.963294      4.027385
  H      -0.578110     -3.711589      2.668810
  H      -1.581208     -3.288244      4.050360
  H      -1.307375     -3.255012      0.366595
  H      -1.180858     -1.559301      0.784295
  H      -2.587664     -1.878615     -1.259328
  H      -3.722017     -2.882007     -0.347192
  H      -4.628020     -0.598197     -0.466487
  H      -3.111726      0.081175      0.150117
  H      -4.779644     -0.070461      1.998922
  H      -4.996618     -1.797438      1.671899
  H      -3.464369     -1.420128      3.621199
  H      -2.372050     -0.501325      2.554301
  H     -10.404522     -5.733417      6.919277
  H     -10.537212     -5.439622      5.165648
  H     -10.817109     -7.071730      5.800070
  H      -8.555735     -7.304244      6.283389
  H      -8.089111     -4.999235      7.042640
  H      -6.862641     -5.816524      6.058217
  H      -7.229867     -3.463314      5.492336
  H      -8.899529     -3.777934      5.006554
  H      -8.729973     -6.168783      3.284446
  H      -9.363117     -4.601470      2.838060
  H      -9.009190     -5.643770      0.749336
  H      -7.469893     -6.360745      1.206686
  H      -7.576256     -4.138647     -0.358138
  H      -6.250994     -4.401025      0.782496
  H      -8.786812     -2.824270      1.452822
  H      -7.247622     -2.089074      1.007666
  H      -6.133429     -2.832475      2.952350
  H      -7.706761     -2.306687      3.545266
  H      -3.817564     -1.043760      9.820783
  H      -4.187570      0.212905      8.618073
  H      -2.498814     -0.039053      9.163799
  H      -3.107139     -1.064277      6.960333
  H      -2.510109     -3.013956      9.059994
  H      -1.281575     -2.030307      8.259172
  H      -2.384654     -2.982882      6.029029
  H      -1.115195     -3.862180      6.864825
  H      -1.272733     -5.868048      7.701514
  H      -2.680331     -6.909386      7.463026
  H      -2.110156     -6.566605      9.872282
  H      -2.502880     -4.863029      9.720145
  H      -4.357860     -7.248031      9.751411
  H      -4.628862     -5.613621     10.359449
  H      -6.090155     -5.693289      8.481012
  H      -4.991725     -6.679702      7.521352
  H      -4.440089     -3.765755      8.286058
  H      -5.144023     -4.264025      6.756064
  N      -4.701822     -2.690654      5.015252
  H      -5.332996     -1.969019      4.664849
  H      -4.529551     -2.508927      6.005235
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904285434535
  N      -3.308911     -3.799145      2.326824
  C      -3.237587     -4.854970      1.309504
  C      -2.813547     -6.172995      1.932425
  N      -3.699341     -6.460329      3.081386
  C      -4.968573     -7.105015      2.672282
  C      -6.067470     -6.640449      3.614587
  N      -6.071819     -5.175019      3.625503
  Mo     -4.257762     -4.411160      4.003678
  N      -3.199905     -5.258991      5.534249
  C      -2.238741     -6.235693      5.015035
  C      -2.992322     -7.220082      4.136476
  H      -1.733907     -6.803478      5.807967
  H      -1.426641     -5.760330      4.426900
  H      -3.744538     -7.732454      4.753214
  H      -2.331306     -7.982350      3.683427
  H      -7.028396     -7.060349      3.288351
  H      -5.885519     -7.062463      4.623116
  H      -5.208672     -6.766569      1.654669
  H      -4.858271     -8.205030      2.658664
  H      -2.534662     -4.623242      0.499301
  H      -4.223729     -4.985208      0.822627
  H      -1.786850     -6.075480      2.313159
  H      -2.836099     -7.007721      1.205992
  C       1.543987     -1.922144      1.864285
  N       0.486609     -1.091462      2.429642
  C      -0.241218     -1.742451      3.522037
  C      -1.165196     -2.893043      3.108067
  C      -2.383012     -2.620700      2.177783
  C      -1.896977     -2.396030      0.726377
  C      -3.017878     -2.039734     -0.253943
  C      -3.779105     -0.795684      0.211595
  C      -4.260523     -0.975506      1.651506
  C      -3.104600     -1.322061      2.589076
  C     -10.202244     -6.172079      5.915075
  N      -8.798549     -6.504913      5.697307
  C      -7.882779     -5.407229      6.025984
  C      -7.894589     -4.229405      5.055329
  C      -7.387393     -4.472823      3.608107
  C      -8.457480     -5.228609      2.787611
  C      -8.081701     -5.452964      1.314357
  C      -7.337746     -4.244955      0.711691
  C      -7.692832     -2.976733      1.483689
  C      -7.206165     -3.074305      2.934939
  C      -3.451712     -0.548137      8.903316
  N      -3.319292     -1.535678      7.839649
  C      -2.268357     -2.520030      8.104054
  C      -2.162015     -3.529927      6.956637
  C      -3.052447     -4.817642      6.957474
  C      -2.366293     -5.916893      7.826540
  C      -2.736245     -5.854341      9.310864
  C      -4.231268     -6.180792      9.504728
  C      -5.028332     -5.837374      8.236542
  C      -4.470111     -4.588149      7.557058
  H       2.227977     -2.351672      2.628140
  H       2.140542     -1.328831      1.157711
  H       1.104793     -2.761081      1.304767
  H       0.897882     -0.227232      2.784574
  H       0.459713     -2.154325      4.284477
  H      -0.837235     -0.970115      4.030787
  H      -0.575353     -3.713415      2.662828
  H      -1.575794     -3.295475      4.047530
  H      -1.310270     -3.255702      0.364509
  H      -1.181567     -1.560420      0.783330
  H      -2.592940     -1.877052     -1.257845
  H      -3.726408     -2.879647     -0.343623
  H      -4.629698     -0.594073     -0.459614
  H      -3.110874      0.082280      0.153799
  H      -4.775121     -0.067836      2.006394
  H      -4.996306     -1.793825      1.678399
  H      -3.459400     -1.421475      3.624771
  H      -2.367460     -0.503245      2.556806
  H     -10.406197     -5.735445      6.917034
  H     -10.538804     -5.443277      5.163100
  H     -10.817740     -7.075062      5.798872
  H      -8.556566     -7.306137      6.282351
  H      -8.091619     -5.001206      7.042144
  H      -6.864275     -5.817781      6.058221
  H      -7.232047     -3.464664      5.492934
  H      -8.901332     -3.779569      5.005994
  H      -8.730649     -6.169341      3.282905
  H      -9.363356     -4.602007      2.836186
  H      -9.007610     -5.643690      0.747749
  H      -7.468936     -6.361058      1.206273
  H      -7.573804     -4.138157     -0.358116
  H      -6.249315     -4.401168      0.783076
  H      -8.785370     -2.824148      1.451930
  H      -7.245544     -2.089212      1.008593
  H      -6.134169     -2.832603      2.955066
  H      -7.708652     -2.307561      3.545550
  H      -3.819554     -1.041228      9.816741
  H      -4.186845      0.215092      8.612838
  H      -2.499262     -0.037417      9.161601
  H      -3.104849     -1.063498      6.957360
  H      -2.510816     -3.012196      9.058846
  H      -1.281158     -2.030043      8.258362
  H      -2.384304     -2.983430      6.028022
  H      -1.115189     -3.862612      6.864569
  H      -1.273686     -5.868306      7.702096
  H      -2.682231     -6.908680      7.464503
  H      -2.110914     -6.564343      9.873586
  H      -2.504271     -4.861041      9.720519
  H      -4.358303     -7.247203      9.750925
  H      -4.629805     -5.613521     10.360746
  H      -6.090921     -5.691146      8.481503
  H      -4.992843     -6.678196      7.522229
  H      -4.440430     -3.764128      8.286068
  H      -5.144537     -4.262666      6.756608
  N      -4.701908     -2.690585      5.015733
  H      -5.331866     -1.968439      4.664152
  H      -4.528762     -2.507123      6.005278
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661756-mVJc/orca E -5823.904287162583
  N      -3.307838     -3.799917      2.327205
  C      -3.236755     -4.855859      1.309977
  C      -2.813399     -6.174093      1.932857
  N      -3.699550     -6.461070      3.081715
  C      -4.969028     -7.105016      2.672264
  C      -6.067976     -6.640317      3.614428
  N      -6.072135     -5.174821      3.625560
  Mo     -4.258025     -4.411477      4.003555
  N      -3.200300     -5.259669      5.534350
  C      -2.239400     -6.236776      5.015587
  C      -2.993031     -7.220986      4.136943
  H      -1.735197     -6.804648      5.808848
  H      -1.426768     -5.761968      4.427705
  H      -3.745481     -7.733421      4.753336
  H      -2.331945     -7.983287      3.683984
  H      -7.028953     -7.060152      3.288286
  H      -5.885920     -7.062309      4.622984
  H      -5.208705     -6.765923      1.654759
  H      -4.859289     -8.205092      2.658149
  H      -2.533901     -4.624708      0.499529
  H      -4.222951     -4.985677      0.823002
  H      -1.786711     -6.076944      2.313751
  H      -2.836050     -7.008910      1.206542
  C       1.543238     -1.919263      1.862090
  N       0.486065     -1.090095      2.430000
  C      -0.240131     -1.743257      3.522082
  C      -1.163580     -2.894024      3.107228
  C      -2.382057     -2.621556      2.178123
  C      -1.896673     -2.396023      0.726565
  C      -3.018037     -2.039659     -0.253085
  C      -3.779429     -0.796027      0.213420
  C      -4.260069     -0.976465      1.653503
  C      -3.103565     -1.323091      2.590283
  C     -10.202634     -6.174284      5.913711
  N      -8.798734     -6.506368      5.696120
  C      -7.883383     -5.408622      6.025714
  C      -7.895183     -4.230241      5.055780
  C      -7.387768     -4.472661      3.608390
  C      -8.457612     -5.227843      2.787270
  C      -8.081416     -5.451375      1.313975
  C      -7.337495     -4.242856      0.712224
  C      -7.692558     -2.975158      1.485038
  C      -7.206284     -3.073561      2.936423
  C      -3.452170     -0.546838      8.899389
  N      -3.318499     -1.535011      7.836522
  C      -2.268437     -2.519685      8.102853
  C      -2.161539     -3.530723      6.956406
  C      -3.052632     -4.818044      6.957504
  C      -2.366930     -5.917230      7.826990
  C      -2.736517     -5.853074      9.311320
  C      -4.231423     -6.179569      9.505687
  C      -5.028788     -5.836321      8.237627
  C      -4.470239     -4.587809      7.557102
  H       2.228371     -2.349717      2.624409
  H       2.138647     -1.324423      1.155819
  H       1.103928     -2.757520      1.301642
  H       0.897241     -0.226189      2.785814
  H       0.461841     -2.155968      4.283157
  H      -0.836059     -0.972132      4.032825
  H      -0.572842     -3.713030      2.660556
  H      -1.572621     -3.298841      4.046363
  H      -1.309681     -3.255210      0.364104
  H      -1.181727     -1.559977      0.783721
  H      -2.593724     -1.876332     -1.257150
  H      -3.726327     -2.879800     -0.342909
  H      -4.630336     -0.594165     -0.457313
  H      -3.111292      0.082021      0.155604
  H      -4.774432     -0.068863      2.008974
  H      -4.996115     -1.794536      1.680478
  H      -3.457480     -1.423084      3.626236
  H      -2.366520     -0.504173      2.557797
  H     -10.406841     -5.737857      6.915700
  H     -10.539412     -5.445586      5.161724
  H     -10.817569     -7.077611      5.797297
  H      -8.556457     -7.307953      6.280541
  H      -8.092682     -5.003253      7.042062
  H      -6.864832     -5.819083      6.058134
  H      -7.232897     -3.465725      5.494150
  H      -8.901995     -3.780574      5.006484
  H      -8.730870     -6.168853      3.282003
  H      -9.363545     -4.601338      2.835946
  H      -9.007118     -5.642032      0.747017
  H      -7.468516     -6.359336      1.205643
  H      -7.573570     -4.135148     -0.357504
  H      -6.249102     -4.399181      0.783305
  H      -8.785072     -2.822429      1.453267
  H      -7.245157     -2.087326      1.010604
  H      -6.134266     -2.832028      2.957164
  H      -7.708892     -2.307139      3.547304
  H      -3.821791     -1.039182      9.812503
  H      -4.186385      0.216634      8.607203
  H      -2.499986     -0.036296      9.159024
  H      -3.102590     -1.063461      6.954250
  H      -2.511942     -3.010893      9.057891
  H      -1.281052     -2.030255      8.257824
  H      -2.382895     -2.984808      6.027208
  H      -1.114794     -3.863930      6.865502
  H      -1.274360     -5.869543      7.702117
  H      -2.683922     -6.909009      7.465807
  H      -2.111019     -6.562496      9.874617
  H      -2.504595     -4.859372      9.720060
  H      -4.358218     -7.246056      9.751720
  H      -4.629722     -5.612505     10.361944
  H      -6.091234     -5.689298      8.482723
  H      -4.994044     -6.677596      7.523810
  H      -4.440642     -3.763125      8.285372
  H      -5.144645     -4.262718      6.756492
  N      -4.701647     -2.691721      5.016768
  H      -5.331414     -1.969327      4.665286
  H      -4.527384     -2.507124      6.005939
