77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.511207539908
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  H      -1.651447     -2.474886      4.329290
  H      -0.953075     -3.851485      4.948700
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.539665920667
  N      -2.963940     -3.459200      2.513827
  C      -2.354734     -4.225688      1.416723
  C      -1.867185     -5.571630      1.944901
  N      -2.910156     -6.175164      2.825560
  C      -4.029681     -6.708886      1.987204
  C      -5.365099     -6.281309      2.602978
  N      -5.216717     -4.929321      3.139427
  Mo     -3.558801     -4.530174      4.128597
  N      -2.265209     -5.612948      5.274349
  C      -1.475932     -6.711377      4.727469
  C      -2.326292     -7.293222      3.616995
  H      -1.292203     -7.474166      5.496248
  H      -0.494836     -6.374152      4.353326
  H      -3.156135     -7.848798      4.073417
  H      -1.750279     -7.967650      2.966970
  H      -6.163769     -6.344316      1.854430
  H      -5.637432     -6.942552      3.444814
  H      -3.964965     -6.288124      0.981591
  H      -3.965219     -7.801260      1.909200
  H      -1.497820     -3.680926      0.997649
  H      -3.094769     -4.368477      0.616717
  H      -0.954373     -5.418802      2.530583
  H      -1.636124     -6.245841      1.107910
  C      -3.285072     -2.171743      2.242168
  C      -3.158021     -1.618180      0.940058
  C      -3.396572     -0.290628      0.643961
  C      -3.283229      0.101685     -0.788769
  O      -2.813796     -0.634399     -1.639861
  C      -3.775902      0.622390      1.686286
  C      -3.967277      2.072384      1.516672
  O      -3.717167      2.733578      0.524750
  C      -3.954159      0.106895      2.953860
  C      -3.753395     -1.256719      3.274667
  C      -4.030594     -1.658092      4.594961
  O      -4.020386     -2.878970      4.976738
  C      -6.253337     -4.014306      2.975436
  C      -6.768012     -3.394664      4.130019
  C      -7.825105     -2.488887      4.111778
  C      -8.205773     -1.904344      5.421480
  O      -8.870052     -0.904426      5.601078
  C      -8.455116     -2.182759      2.878713
  C      -9.639141     -1.298389      2.738905
  O     -10.089026     -0.965330      1.656347
  C      -7.956970     -2.788276      1.726670
  C      -6.870676     -3.665602      1.726248
  C      -6.351161     -4.025057      0.398611
  O      -5.291064     -4.581491      0.168620
  C      -2.042445     -5.285320      6.584010
  C      -0.765706     -5.386644      7.168549
  C      -0.521757     -5.022656      8.488103
  C       0.884909     -5.153086      8.962519
  O       1.826672     -5.254047      8.196691
  C      -1.596809     -4.592798      9.320717
  C      -1.439923     -4.139630     10.715036
  O      -0.392547     -3.875333     11.276311
  C      -2.881134     -4.589609      8.787090
  C      -3.129935     -4.912704      7.445975
  C      -4.458223     -5.057641      6.952342
  O      -4.720424     -5.208426      5.729522
  H      -2.884695     -2.240036      0.091699
  H      -3.666213      1.105899     -1.044471
  H      -4.368858      2.565575      2.434365
  H      -4.266471      0.774603      3.757749
  H      -4.306950     -0.902230      5.339320
  H      -6.345199     -3.676238      5.091098
  H      -7.782788     -2.467042      6.288219
  H     -10.109144     -0.963465      3.682062
  H      -8.440442     -2.535579      0.781925
  H      -7.006245     -3.692020     -0.436166
  H       0.088070     -5.723841      6.582966
  H       1.026414     -5.171737     10.058445
  H      -2.412281     -4.028748     11.251028
  H      -3.722882     -4.317146      9.424718
  H      -5.286854     -5.099202      7.675869
  N      -1.748287     -3.446828      4.531505
  H      -1.595059     -2.456291      4.319456
  H      -0.894620     -3.821418      4.950092
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.557095185792
  N      -2.978789     -3.408835      2.498283
  C      -2.377127     -4.198269      1.407201
  C      -1.861253     -5.533049      1.944402
  N      -2.885839     -6.154923      2.844247
  C      -4.023575     -6.686665      2.015090
  C      -5.356577     -6.267130      2.638030
  N      -5.217613     -4.904313      3.171490
  Mo     -3.536842     -4.497586      4.169856
  N      -2.241651     -5.640638      5.328574
  C      -1.459268     -6.733126      4.750711
  C      -2.301894     -7.284390      3.630139
  H      -1.281090     -7.513607      5.504488
  H      -0.472673     -6.393237      4.384876
  H      -3.138717     -7.840348      4.074581
  H      -1.734239     -7.953293      2.964335
  H      -6.155416     -6.333856      1.887159
  H      -5.628047     -6.930831      3.478977
  H      -3.965804     -6.258530      1.010248
  H      -3.951512     -7.779903      1.933548
  H      -1.531491     -3.649008      0.967396
  H      -3.125668     -4.364026      0.617216
  H      -0.941657     -5.373988      2.519972
  H      -1.638127     -6.210458      1.105403
  C      -3.315718     -2.131239      2.228786
  C      -3.206824     -1.591288      0.912763
  C      -3.462218     -0.270432      0.607987
  C      -3.373256      0.111781     -0.839711
  O      -2.903692     -0.637405     -1.685393
  C      -3.839423      0.653189      1.647213
  C      -4.047945      2.102675      1.469270
  O      -3.815590      2.753715      0.459866
  C      -3.998138      0.154181      2.925134
  C      -3.780786     -1.205676      3.261782
  C      -4.037687     -1.581547      4.594186
  O      -4.015914     -2.794901      5.013741
  C      -6.265793     -3.993958      2.979106
  C      -6.807702     -3.357453      4.110815
  C      -7.869035     -2.451523      4.046843
  C      -8.270680     -1.843469      5.345580
  O      -8.942270     -0.837312      5.489980
  C      -8.472632     -2.168946      2.796390
  C      -9.661174     -1.284070      2.611099
  O     -10.076135     -0.978354      1.502166
  C      -7.945566     -2.799279      1.666353
  C      -6.855964     -3.675021      1.711898
  C      -6.313628     -4.065013      0.394321
  O      -5.248389     -4.633924      0.191029
  C      -2.014865     -5.333206      6.640962
  C      -0.732988     -5.481941      7.220155
  C      -0.473819     -5.134339      8.539600
  C       0.938761     -5.316649      9.011900
  O       1.870837     -5.442007      8.231561
  C      -1.531327     -4.672908      9.384786
  C      -1.354681     -4.230891     10.783306
  O      -0.287868     -4.007731     11.337296
  C      -2.818813     -4.621867      8.861028
  C      -3.085396     -4.926737      7.516349
  C      -4.420816     -5.025766      7.037475
  O      -4.699736     -5.168863      5.812001
  H      -2.938195     -2.226370      0.068039
  H      -3.770757      1.111139     -1.105749
  H      -4.444265      2.603167      2.390128
  H      -4.308078      0.834437      3.725643
  H      -4.304974     -0.811761      5.329681
  H      -6.404927     -3.618626      5.088562
  H      -7.861421     -2.391679      6.233189
  H     -10.159156     -0.926249      3.534683
  H      -8.407385     -2.569036      0.700620
  H      -6.956605     -3.746371     -0.460876
  H       0.108946     -5.842701      6.625293
  H       1.088426     -5.348414     10.109524
  H      -2.322681     -4.089422     11.328390
  H      -3.649646     -4.325117      9.510013
  H      -5.247978     -5.052463      7.766657
  N      -1.706575     -3.441468      4.561292
  H      -1.554535     -2.454577      4.336508
  H      -0.850957     -3.819262      4.971586
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.567786908428
  N      -2.975337     -3.366375      2.465556
  C      -2.357067     -4.172062      1.395810
  C      -1.822593     -5.491568      1.949915
  N      -2.839381     -6.132507      2.848679
  C      -3.982329     -6.668665      2.020736
  C      -5.319933     -6.260637      2.639291
  N      -5.202244     -4.888601      3.163834
  Mo     -3.513080     -4.469214      4.183755
  N      -2.226398     -5.659945      5.371866
  C      -1.436030     -6.734759      4.772126
  C      -2.258636     -7.266370      3.632387
  H      -1.262441     -7.530036      5.511808
  H      -0.445784     -6.381993      4.425545
  H      -3.103275     -7.828769      4.053606
  H      -1.686415     -7.924386      2.959237
  H      -6.114484     -6.338943      1.884605
  H      -5.590064     -6.923749      3.480719
  H      -3.924358     -6.238938      1.018151
  H      -3.896864     -7.761408      1.940847
  H      -1.516171     -3.617535      0.951607
  H      -3.095947     -4.361889      0.604029
  H      -0.908431     -5.323262      2.532482
  H      -1.589428     -6.170573      1.114261
  C      -3.327010     -2.103265      2.189251
  C      -3.216159     -1.576829      0.862803
  C      -3.489703     -0.266169      0.543357
  C      -3.402798      0.102665     -0.913738
  O      -2.914806     -0.653790     -1.742090
  C      -3.887978      0.665120      1.568544
  C      -4.116413      2.109475      1.372647
  O      -3.884565      2.746791      0.352921
  C      -4.046901      0.181531      2.852297
  C      -3.811379     -1.171616      3.209406
  C      -4.069322     -1.522191      4.547463
  O      -4.035853     -2.717227      5.013135
  C      -6.259518     -3.984882      2.961514
  C      -6.782974     -3.354013      4.102490
  C      -7.846611     -2.446896      4.056000
  C      -8.218057     -1.838636      5.366170
  O      -8.885960     -0.830351      5.518365
  C      -8.473058     -2.162541      2.820958
  C      -9.668332     -1.275318      2.659151
  O     -10.096186     -0.973042      1.553898
  C      -7.966697     -2.792194      1.680469
  C      -6.873728     -3.666490      1.704149
  C      -6.384340     -4.047919      0.360601
  O      -5.333801     -4.621656      0.102271
  C      -2.012650     -5.368592      6.683802
  C      -0.738078     -5.559353      7.278614
  C      -0.484332     -5.222451      8.598548
  C       0.921092     -5.451649      9.089207
  O       1.852964     -5.604168      8.313307
  C      -1.535206     -4.729429      9.436745
  C      -1.358036     -4.291964     10.836448
  O      -0.285465     -4.102309     11.394794
  C      -2.814952     -4.637593      8.902440
  C      -3.078733     -4.929769      7.552389
  C      -4.414408     -4.990595      7.071804
  O      -4.699067     -5.131941      5.846807
  H      -2.934992     -2.222772      0.030089
  H      -3.816478      1.090646     -1.196717
  H      -4.524083      2.617677      2.284332
  H      -4.371757      0.869683      3.640934
  H      -4.344367     -0.736345      5.264077
  H      -6.360033     -3.615283      5.073623
  H      -7.789574     -2.384684      6.245966
  H     -10.153416     -0.918159      3.589697
  H      -8.446672     -2.563126      0.722792
  H      -7.062028     -3.718818     -0.463548
  H       0.098800     -5.942926      6.690676
  H       1.059126     -5.496572     10.187795
  H      -2.324718     -4.117644     11.374674
  H      -3.642192     -4.317608      9.546075
  H      -5.245906     -5.001073      7.796821
  N      -1.690132     -3.443186      4.581883
  H      -1.541759     -2.458939      4.345163
  H      -0.836609     -3.822386      4.994906
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.575060956292
  N      -3.000339     -3.332821      2.462731
  C      -2.386893     -4.145565      1.399962
  C      -1.828516     -5.449499      1.956940
  N      -2.826021     -6.104750      2.864078
  C      -3.980582     -6.635227      2.046756
  C      -5.309248     -6.239463      2.680731
  N      -5.198501     -4.868118      3.202648
  Mo     -3.494684     -4.444473      4.223123
  N      -2.210057     -5.681032      5.415325
  C      -1.416371     -6.730894      4.780246
  C      -2.238160     -7.244761      3.631226
  H      -1.232563     -7.542881      5.499173
  H      -0.430186     -6.360519      4.440278
  H      -3.082166     -7.817003      4.040056
  H      -1.667653     -7.889211      2.943848
  H      -6.107116     -6.318413      1.929314
  H      -5.573001     -6.906908      3.520512
  H      -3.933748     -6.195363      1.047302
  H      -3.888689     -7.726400      1.956772
  H      -1.557794     -3.586926      0.938338
  H      -3.132203     -4.353033      0.617590
  H      -0.911489     -5.272998      2.532260
  H      -1.597507     -6.128516      1.120302
  C      -3.365993     -2.079692      2.182749
  C      -3.269945     -1.562662      0.848002
  C      -3.563005     -0.260413      0.519760
  C      -3.496559      0.095755     -0.944245
  O      -3.002448     -0.662011     -1.765176
  C      -3.967437      0.674969      1.537907
  C      -4.214249      2.114073      1.330086
  O      -3.995164      2.741861      0.302659
  C      -4.110951      0.200976      2.826633
  C      -3.854433     -1.145637      3.195403
  C      -4.097070     -1.478578      4.539639
  O      -4.047533     -2.653465      5.043730
  C      -6.250745     -3.969575      2.974818
  C      -6.796775     -3.322083      4.095362
  C      -7.853036     -2.408840      4.006407
  C      -8.247528     -1.772841      5.296786
  O      -8.909029     -0.756435      5.412071
  C      -8.447355     -2.140829      2.752312
  C      -9.633107     -1.248746      2.546236
  O     -10.027135     -0.962445      1.425431
  C      -7.918658     -2.792763      1.634569
  C      -6.831720     -3.672913      1.701223
  C      -6.311196     -4.089378      0.379718
  O      -5.263183     -4.683564      0.163791
  C      -1.989182     -5.409791      6.724089
  C      -0.719615     -5.646798      7.319696
  C      -0.453705     -5.322742      8.637890
  C       0.944636     -5.604724      9.127498
  O       1.867695     -5.783249      8.348821
  C      -1.485207     -4.796155      9.480411
  C      -1.288839     -4.364208     10.878253
  O      -0.207977     -4.211348     11.430235
  C      -2.760814     -4.660135      8.948618
  C      -3.037419     -4.937268      7.596854
  C      -4.377613     -4.956910      7.129225
  O      -4.685928     -5.093462      5.910500
  H      -2.989016     -2.216447      0.022135
  H      -3.930757      1.071875     -1.234486
  H      -4.622212      2.626947      2.238109
  H      -4.439654      0.892291      3.610227
  H      -4.372782     -0.678234      5.241262
  H      -6.397833     -3.570809      5.078958
  H      -7.842575     -2.303346      6.196106
  H     -10.140816     -0.874632      3.457043
  H      -8.373052     -2.578244      0.661893
  H      -6.963583     -3.773149     -0.468986
  H       0.102858     -6.054906      6.729001
  H       1.081499     -5.663862     10.224852
  H      -2.245709     -4.155983     11.420545
  H      -3.575526     -4.315400      9.594622
  H      -5.202144     -4.947480      7.862185
  N      -1.683412     -3.457338      4.600861
  H      -1.537579     -2.476661      4.350240
  H      -0.828498     -3.840777      5.004986
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.580310949927
  N      -3.004068     -3.311740      2.445859
  C      -2.376721     -4.124568      1.396299
  C      -1.804864     -5.413081      1.962866
  N      -2.797017     -6.077694      2.864492
  C      -3.952320     -6.609107      2.050040
  C      -5.277557     -6.224787      2.690889
  N      -5.179391     -4.854026      3.208066
  Mo     -3.471509     -4.423358      4.236227
  N      -2.204753     -5.693413      5.443100
  C      -1.392719     -6.711037      4.783850
  C      -2.203613     -7.218262      3.622230
  H      -1.195955     -7.536626      5.483659
  H      -0.412577     -6.315488      4.456851
  H      -3.044817     -7.805088      4.015025
  H      -1.622864     -7.848146      2.930483
  H      -6.077771     -6.312599      1.943060
  H      -5.532562     -6.894181      3.531538
  H      -3.910494     -6.165899      1.053277
  H      -3.852269     -7.698899      1.955514
  H      -1.552891     -3.561256      0.930576
  H      -3.115393     -4.347462      0.612221
  H      -0.894043     -5.225584      2.544268
  H      -1.560758     -6.093205      1.130694
  C      -3.381250     -2.066538      2.152280
  C      -3.280702     -1.559461      0.812310
  C      -3.590472     -0.265670      0.469258
  C      -3.520076      0.077673     -0.997785
  O      -3.002362     -0.674599     -1.806272
  C      -4.019919      0.672038      1.472728
  C      -4.283828      2.104070      1.245630
  O      -4.062871      2.721685      0.214245
  C      -4.166992      0.207103      2.763843
  C      -3.890811     -1.131035      3.147627
  C      -4.135180     -1.449191      4.494530
  O      -4.070498     -2.603554      5.033107
  C      -6.232623     -3.962464      2.978584
  C      -6.773378     -3.319921      4.105962
  C      -7.827514     -2.405129      4.027652
  C      -8.209276     -1.766683      5.319418
  O      -8.866722     -0.749498      5.438182
  C      -8.430149     -2.132241      2.779108
  C      -9.614734     -1.238298      2.585062
  O     -10.015412     -0.943434      1.470258
  C      -7.912122     -2.781357      1.656370
  C      -6.824634     -3.662281      1.710125
  C      -6.327989     -4.077024      0.380660
  O      -5.287481     -4.672266      0.141608
  C      -1.988358     -5.437859      6.751159
  C      -0.733190     -5.715885      7.362626
  C      -0.470273     -5.399886      8.682051
  C       0.911482     -5.729619      9.186895
  O       1.837513     -5.933164      8.420562
  C      -1.491526     -4.839864      9.514263
  C      -1.290301     -4.409167     10.910334
  O      -0.209685     -4.290890     11.468100
  C      -2.755500     -4.664324      8.968998
  C      -3.028050     -4.931616      7.614010
  C      -4.366032     -4.916328      7.142815
  O      -4.684905     -5.050568      5.927967
  H      -2.985172     -2.219347     -0.002147
  H      -3.973588      1.040767     -1.299646
  H      -4.708703      2.621639      2.141885
  H      -4.513134      0.899372      3.537416
  H      -4.426908     -0.635556      5.175405
  H      -6.366792     -3.572476      5.084809
  H      -7.799534     -2.296646      6.215543
  H     -10.115117     -0.868989      3.501275
  H      -8.374060     -2.563777      0.689188
  H      -6.990300     -3.748022     -0.454191
  H       0.081585     -6.148179      6.780685
  H       1.031489     -5.798143     10.285139
  H      -2.241994     -4.167361     11.445678
  H      -3.565161     -4.294744      9.605573
  H      -5.189588     -4.883609      7.875951
  N      -1.687258     -3.468944      4.606632
  H      -1.542028     -2.492658      4.340869
  H      -0.833492     -3.853529      5.011605
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.584046548762
  N      -3.013490     -3.298089      2.443405
  C      -2.377622     -4.104875      1.397123
  C      -1.794334     -5.382047      1.968078
  N      -2.782418     -6.050821      2.867619
  C      -3.939367     -6.581906      2.058430
  C      -5.257098     -6.208979      2.715098
  N      -5.164276     -4.840435      3.230297
  Mo     -3.449122     -4.404516      4.255404
  N      -2.201674     -5.701880      5.464505
  C      -1.370411     -6.685065      4.780457
  C      -2.177412     -7.191178      3.614007
  H      -1.151441     -7.522322      5.459667
  H      -0.400980     -6.261051      4.459124
  H      -3.010048     -7.794484      3.999188
  H      -1.586971     -7.806928      2.917932
  H      -6.065087     -6.304070      1.976270
  H      -5.497485     -6.882290      3.557126
  H      -3.907736     -6.133407      1.064135
  H      -3.834066     -7.670351      1.955741
  H      -1.560255     -3.536831      0.925523
  H      -3.114019     -4.337436      0.613745
  H      -0.887862     -5.183520      2.552375
  H      -1.538760     -6.063799      1.140503
  C      -3.401425     -2.058107      2.136677
  C      -3.299870     -1.560833      0.793180
  C      -3.626664     -0.274704      0.436288
  C      -3.555012      0.054197     -1.032786
  O      -3.015928     -0.692017     -1.831709
  C      -4.078846      0.664642      1.427234
  C      -4.359458      2.090187      1.183405
  O      -4.134734      2.702014      0.150375
  C      -4.227344      0.207542      2.720756
  C      -3.930365     -1.121880      3.116761
  C      -4.174049     -1.430488      4.466131
  O      -4.090913     -2.569900      5.027488
  C      -6.214418     -3.952501      2.991784
  C      -6.765601     -3.308873      4.115752
  C      -7.814288     -2.390740      4.030927
  C      -8.200919     -1.745726      5.316508
  O      -8.849560     -0.722750      5.429072
  C      -8.406569     -2.115078      2.776951
  C      -9.584741     -1.217906      2.574371
  O      -9.977880     -0.916981      1.458920
  C      -7.884324     -2.767128      1.659311
  C      -6.799985     -3.651941      1.719466
  C      -6.301730     -4.073842      0.394545
  O      -5.270326     -4.685377      0.159700
  C      -1.981346     -5.461879      6.773015
  C      -0.740151     -5.780413      7.393754
  C      -0.475091     -5.474599      8.715149
  C       0.889447     -5.852851      9.227860
  O       1.815862     -6.082173      8.470349
  C      -1.482711     -4.883246      9.541843
  C      -1.271973     -4.455386     10.936585
  O      -0.190684     -4.367192     11.496974
  C      -2.736478     -4.668906      8.988157
  C      -3.009017     -4.925129      7.631127
  C      -4.345373     -4.876376      7.159392
  O      -4.676852     -5.005001      5.947808
  H      -2.991734     -2.224724     -0.012545
  H      -4.033466      1.001309     -1.346003
  H      -4.798258      2.610650      2.070801
  H      -4.589691      0.899395      3.486450
  H      -4.485159     -0.608466      5.129278
  H      -6.367369     -3.563984      5.096890
  H      -7.797043     -2.273070      6.216425
  H     -10.092695     -0.853110      3.488116
  H      -8.339644     -2.548781      0.689706
  H      -6.962252     -3.746857     -0.442135
  H       0.064743     -6.236069      6.817037
  H       0.994266     -5.938831     10.326322
  H      -2.216555     -4.179747     11.467399
  H      -3.538867     -4.275827      9.618860
  H      -5.164354     -4.819384      7.896226
  N      -1.688335     -3.475126      4.610825
  H      -1.541282     -2.503307      4.330286
  H      -0.833550     -3.859405      5.014212
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.586744830222
  N      -3.014807     -3.290053      2.439254
  C      -2.367877     -4.090592      1.394502
  C      -1.780834     -5.361060      1.970853
  N      -2.771340     -6.028187      2.867722
  C      -3.927876     -6.559683      2.062130
  C      -5.238999     -6.195075      2.733669
  N      -5.149398     -4.827361      3.247253
  Mo     -3.425661     -4.385840      4.266788
  N      -2.204778     -5.704921      5.477346
  C      -1.352355     -6.656009      4.775399
  C      -2.155454     -7.166830      3.607618
  H      -1.108759     -7.500806      5.436829
  H      -0.395059     -6.203648      4.457591
  H      -2.979016     -7.784635      3.988743
  H      -1.554632     -7.771488      2.910662
  H      -6.056738     -6.299085      2.006421
  H      -5.462031     -6.871109      3.578556
  H      -3.904710     -6.107599      1.069752
  H      -3.819031     -7.647301      1.953337
  H      -1.553442     -3.519314      0.921821
  H      -3.100169     -4.328431      0.608661
  H      -0.880263     -5.152690      2.560672
  H      -1.512345     -6.046577      1.150468
  C      -3.409771     -2.053873      2.117996
  C      -3.299896     -1.565511      0.772411
  C      -3.638726     -0.285734      0.401599
  C      -3.556351      0.031424     -1.068084
  O      -2.983535     -0.702795     -1.854720
  C      -4.116889      0.654733      1.378745
  C      -4.409038      2.074732      1.118194
  O      -4.177432      2.679850      0.082839
  C      -4.274844      0.205190      2.673681
  C      -3.961087     -1.116020      3.082148
  C      -4.210903     -1.417302      4.432176
  O      -4.110887     -2.546900      5.007953
  C      -6.201816     -3.944511      3.006238
  C      -6.763471     -3.309159      4.131695
  C      -7.811658     -2.392046      4.050925
  C      -8.199933     -1.751090      5.336845
  O      -8.851120     -0.729976      5.453683
  C      -8.399849     -2.107915      2.795876
  C      -9.576727     -1.211298      2.595656
  O      -9.963621     -0.892896      1.482556
  C      -7.874432     -2.754496      1.677572
  C      -6.789255     -3.639204      1.734171
  C      -6.297468     -4.059383      0.407391
  O      -5.263953     -4.664180      0.163735
  C      -1.980347     -5.476834      6.787153
  C      -0.753600     -5.832188      7.415906
  C      -0.487994     -5.535934      8.739851
  C       0.857931     -5.959742      9.261630
  O       1.789320     -6.201436      8.513987
  C      -1.482610     -4.915867      9.561041
  C      -1.262892     -4.490824     10.954841
  O      -0.181454     -4.437780     11.519331
  C      -2.725960     -4.665465      8.999652
  C      -2.996849     -4.911672      7.640639
  C      -4.329896     -4.831224      7.165770
  O      -4.668167     -4.952777      5.955175
  H      -2.975858     -2.231070     -0.025271
  H      -4.053247      0.964983     -1.393804
  H      -4.872190      2.596571      1.992341
  H      -4.656038      0.896697      3.430380
  H      -4.547030     -0.591820      5.079247
  H      -6.368793     -3.570805      5.112347
  H      -7.803844     -2.286080      6.235886
  H     -10.087570     -0.854855      3.511348
  H      -8.328623     -2.532312      0.708308
  H      -6.951125     -3.710892     -0.426078
  H       0.042282     -6.309947      6.845051
  H       0.948247     -6.055559     10.360792
  H      -2.200711     -4.190266     11.484096
  H      -3.521337     -4.250073      9.624813
  H      -5.145473     -4.749316      7.904160
  N      -1.679394     -3.471372      4.613174
  H      -1.526231     -2.504731      4.318133
  H      -0.824808     -3.853707      5.019792
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.588678550651
  N      -3.009647     -3.281826      2.438341
  C      -2.350543     -4.075751      1.393736
  C      -1.765705     -5.343810      1.974160
  N      -2.762873     -6.006437      2.867243
  C      -3.918573     -6.535671      2.062944
  C      -5.223826     -6.178250      2.748939
  N      -5.135224     -4.811536      3.263871
  Mo     -3.400910     -4.365642      4.276453
  N      -2.211011     -5.704478      5.485333
  C      -1.339646     -6.628138      4.770099
  C      -2.139176     -7.144434      3.602645
  H      -1.072376     -7.477934      5.415824
  H      -0.394407     -6.150406      4.454517
  H      -2.955475     -7.773280      3.980980
  H      -1.529505     -7.740532      2.905948
  H      -6.052074     -6.289234      2.034342
  H      -5.428808     -6.857822      3.595840
  H      -3.902162     -6.078137      1.073208
  H      -3.807977     -7.622536      1.946887
  H      -1.536132     -3.501748      0.924814
  H      -3.077535     -4.314173      0.603286
  H      -0.871675     -5.128371      2.571258
  H      -1.485229     -6.033488      1.161520
  C      -3.410628     -2.049483      2.103528
  C      -3.293600     -1.569711      0.756162
  C      -3.644856     -0.296667      0.372143
  C      -3.554332      0.007894     -1.098306
  O      -2.963271     -0.723938     -1.874268
  C      -4.147438      0.644659      1.335954
  C      -4.451317      2.058965      1.059378
  O      -4.200557      2.660600      0.026135
  C      -4.314501      0.202745      2.632361
  C      -3.985046     -1.110574      3.052793
  C      -4.243496     -1.407294      4.401955
  O      -4.127356     -2.531541      4.984845
  C      -6.191382     -3.933670      3.020971
  C      -6.766498     -3.310390      4.147469
  C      -7.817002     -2.396772      4.070518
  C      -8.212205     -1.766773      5.358789
  O      -8.853224     -0.739428      5.481434
  C      -8.398174     -2.101511      2.813896
  C      -9.574953     -1.206484      2.615175
  O      -9.959676     -0.879829      1.503169
  C      -7.865079     -2.739119      1.694658
  C      -6.777180     -3.621162      1.748709
  C      -6.284963     -4.032431      0.419734
  O      -5.266392     -4.661269      0.172094
  C      -1.981588     -5.486567      6.796971
  C      -0.767751     -5.874152      7.430713
  C      -0.501518     -5.588388      8.757387
  C       0.827224     -6.052645      9.285618
  O       1.755820     -6.322142      8.543471
  C      -1.483505     -4.945089      9.575828
  C      -1.254946     -4.525557     10.969614
  O      -0.171121     -4.491115     11.531676
  C      -2.717252     -4.661621      9.009275
  C      -2.986923     -4.897194      7.648303
  C      -4.315808     -4.785480      7.170184
  O      -4.656559     -4.896582      5.959032
  H      -2.954536     -2.235160     -0.035051
  H      -4.085201      0.916791     -1.440475
  H      -4.927040      2.584735      1.924409
  H      -4.714390      0.893576      3.380032
  H      -4.607044     -0.583705      5.036542
  H      -6.376274     -3.579315      5.127988
  H      -7.808529     -2.301451      6.254840
  H     -10.101303     -0.873205      3.531009
  H      -8.315525     -2.511490      0.724760
  H      -6.952366     -3.701098     -0.410024
  H       0.020041     -6.369973      6.864488
  H       0.897905     -6.182349     10.382922
  H      -2.183508     -4.190630     11.494467
  H      -3.505193     -4.226868      9.630801
  H      -5.128695     -4.680451      7.908625
  N      -1.659624     -3.459819      4.621716
  H      -1.496761     -2.498078      4.315595
  H      -0.806918     -3.841113      5.034826
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.590180625012
  N      -3.007037     -3.277517      2.436578
  C      -2.338429     -4.068077      1.391820
  C      -1.759259     -5.336264      1.975765
  N      -2.763099     -5.991493      2.868372
  C      -3.920067     -6.516934      2.067044
  C      -5.218460     -6.165500      2.768986
  N      -5.128752     -4.798792      3.284919
  Mo     -3.379529     -4.346721      4.285555
  N      -2.221220     -5.703577      5.490748
  C      -1.335803     -6.606814      4.765716
  C      -2.134183     -7.129374      3.601830
  H      -1.045845     -7.458360      5.399160
  H      -0.402478     -6.107822      4.448432
  H      -2.945679     -7.764109      3.980597
  H      -1.519770     -7.721134      2.905447
  H      -6.058612     -6.282907      2.069289
  H      -5.403464     -6.847764      3.618724
  H      -3.911354     -6.052659      1.080352
  H      -3.809007     -7.603204      1.943542
  H      -1.522202     -3.492818      0.928137
  H      -3.061275     -4.304353      0.596884
  H      -0.870134     -5.115835      2.578291
  H      -1.471264     -6.031684      1.170951
  C      -3.411249     -2.048597      2.089563
  C      -3.284262     -1.575561      0.740944
  C      -3.642494     -0.307568      0.345895
  C      -3.541047     -0.012431     -1.125162
  O      -2.902131     -0.722090     -1.884528
  C      -4.166700      0.634635      1.297209
  C      -4.474535      2.045216      1.006752
  O      -4.212782      2.639018     -0.028966
  C      -4.346475      0.199244      2.594126
  C      -4.005929     -1.107736      3.025506
  C      -4.274790     -1.401192      4.372527
  O      -4.143935     -2.523121      4.958182
  C      -6.190316     -3.926650      3.039432
  C      -6.783393     -3.318228      4.165088
  C      -7.837918     -2.409552      4.087389
  C      -8.245734     -1.792229      5.377466
  O      -8.901546     -0.773985      5.503581
  C      -8.406638     -2.102241      2.827420
  C      -9.584484     -1.209787      2.626494
  O      -9.947060     -0.855106      1.515004
  C      -7.858878     -2.727752      1.708513
  C      -6.768219     -3.606883      1.765001
  C      -6.268216     -4.008997      0.435806
  O      -5.239087     -4.621037      0.187228
  C      -1.983106     -5.492273      6.803734
  C      -0.777971     -5.906591      7.436850
  C      -0.507738     -5.631316      8.765290
  C       0.806719     -6.132161      9.295677
  O       1.743346     -6.388161      8.558117
  C      -1.475408     -4.969344      9.585602
  C      -1.232833     -4.555169     10.978524
  O      -0.146425     -4.555494     11.537934
  C      -2.702451     -4.657058      9.019874
  C      -2.975010     -4.882101      7.657671
  C      -4.300084     -4.738630      7.179866
  O      -4.642311     -4.837084      5.967849
  H      -2.930491     -2.239397     -0.045257
  H      -4.081795      0.885955     -1.480296
  H      -4.979792      2.571372      1.854912
  H      -4.762853      0.890083      3.333222
  H      -4.664952     -0.583293      4.998385
  H      -6.400227     -3.593628      5.146801
  H      -7.863218     -2.343274      6.273328
  H     -10.120436     -0.886328      3.540652
  H      -8.300695     -2.493861      0.735729
  H      -6.916780     -3.648180     -0.397043
  H       0.001633     -6.416963      6.872243
  H       0.871074     -6.268525     10.392853
  H      -2.153086     -4.210329     11.511805
  H      -3.481133     -4.205348      9.641613
  H      -5.109672     -4.611899      7.918645
  N      -1.635241     -3.444531      4.633159
  H      -1.460903     -2.488057      4.316649
  H      -0.785919     -3.825025      5.055029
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.591128669520
  N      -2.995853     -3.269225      2.427761
  C      -2.309986     -4.058958      1.391000
  C      -1.744361     -5.329794      1.980910
  N      -2.760246     -5.977313      2.866934
  C      -3.916387     -6.493442      2.061503
  C      -5.210940     -6.150680      2.774199
  N      -5.123650     -4.785616      3.295929
  Mo     -3.360644     -4.325099      4.287625
  N      -2.234875     -5.699932      5.494864
  C      -1.341489     -6.592993      4.766068
  C      -2.137443     -7.118028      3.602794
  H      -1.037606     -7.444378      5.392892
  H      -0.416081     -6.080507      4.447887
  H      -2.951828     -7.750442      3.979284
  H      -1.521615     -7.711176      2.908853
  H      -6.059419     -6.272018      2.085246
  H      -5.379685     -6.837512      3.623854
  H      -3.910092     -6.016388      1.081008
  H      -3.804936     -7.578382      1.925801
  H      -1.485492     -3.483120      0.943244
  H      -3.021149     -4.290046      0.584004
  H      -0.862130     -5.109930      2.593663
  H      -1.449361     -6.030137      1.183164
  C      -3.401481     -2.044522      2.068222
  C      -3.258019     -1.576453      0.718916
  C      -3.618739     -0.312528      0.313404
  C      -3.498732     -0.023035     -1.157626
  O      -2.839715     -0.729378     -1.902879
  C      -4.165832      0.629923      1.251050
  C      -4.472254      2.037572      0.947030
  O      -4.181853      2.626119     -0.084399
  C      -4.363893      0.199764      2.546884
  C      -4.017696     -1.102236      2.989482
  C      -4.303835     -1.393332      4.332083
  O      -4.164814     -2.513308      4.920966
  C      -6.195076     -3.922353      3.057231
  C      -6.800466     -3.337628      4.188677
  C      -7.863625     -2.437923      4.119422
  C      -8.282002     -1.843703      5.416904
  O      -8.936341     -0.825645      5.553896
  C      -8.426461     -2.113295      2.861264
  C      -9.609302     -1.225398      2.668226
  O      -9.964603     -0.852355      1.560261
  C      -7.867479     -2.717754      1.736348
  C      -6.771003     -3.590716      1.785560
  C      -6.269881     -3.976770      0.451626
  O      -5.237007     -4.579215      0.195330
  C      -1.989979     -5.491668      6.808489
  C      -0.789884     -5.923803      7.440041
  C      -0.517350     -5.659202      8.770093
  C       0.787963     -6.185225      9.300388
  O       1.723036     -6.445877      8.562461
  C      -1.474764     -4.987898      9.594054
  C      -1.220827     -4.580903     10.986792
  O      -0.129734     -4.595139     11.537490
  C      -2.696704     -4.654113      9.029848
  C      -2.970995     -4.868513      7.666117
  C      -4.291242     -4.694039      7.187391
  O      -4.631215     -4.775485      5.973900
  H      -2.886089     -2.238151     -0.060671
  H      -4.084036      0.837792     -1.534921
  H      -5.001673      2.566815      1.778293
  H      -4.797270      0.890721      3.276183
  H      -4.721229     -0.582967      4.949798
  H      -6.415779     -3.620901      5.167580
  H      -7.894940     -2.401646      6.306554
  H     -10.165600     -0.937139      3.582108
  H      -8.306013     -2.473757      0.764446
  H      -6.908603     -3.590710     -0.377643
  H      -0.014884     -6.441143      6.875623
  H       0.835032     -6.367399     10.391867
  H      -2.132077     -4.221155     11.525476
  H      -3.468150     -4.191198      9.652586
  H      -5.099789     -4.549849      7.924128
  N      -1.617226     -3.424411      4.649896
  H      -1.430919     -2.474062      4.322168
  H      -0.776180     -3.802645      5.090124
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.591803305646
  N      -2.979722     -3.260516      2.418263
  C      -2.276149     -4.051950      1.393564
  C      -1.728510     -5.326531      1.990399
  N      -2.758770     -5.965079      2.866700
  C      -3.913735     -6.466378      2.052872
  C      -5.206762     -6.132346      2.772142
  N      -5.122004     -4.770588      3.304214
  Mo     -3.345906     -4.302960      4.288751
  N      -2.251891     -5.696888      5.499332
  C      -1.357496     -6.590097      4.770617
  C      -2.151466     -7.111980      3.606468
  H      -1.048671     -7.440767      5.395505
  H      -0.435504     -6.072661      4.451197
  H      -2.974965     -7.734920      3.979067
  H      -1.538396     -7.711193      2.915455
  H      -6.060232     -6.253357      2.089466
  H      -5.364869     -6.825466      3.618879
  H      -3.905805     -5.972101      1.081170
  H      -3.803391     -7.549464      1.901239
  H      -1.440081     -3.477135      0.966432
  H      -2.972641     -4.275617      0.571924
  H      -0.853231     -5.111365      2.614621
  H      -1.429055     -6.031155      1.198300
  C      -3.387221     -2.041685      2.045534
  C      -3.231250     -1.582458      0.693963
  C      -3.597562     -0.324953      0.275674
  C      -3.471493     -0.048169     -1.197739
  O      -2.753528     -0.719090     -1.920333
  C      -4.162485      0.620385      1.198814
  C      -4.467715      2.023483      0.876325
  O      -4.145898      2.602687     -0.151151
  C      -4.374405      0.199289      2.495223
  C      -4.023183     -1.097153      2.951359
  C      -4.324828     -1.384308      4.289761
  O      -4.181206     -2.502641      4.882451
  C      -6.201634     -3.913755      3.074230
  C      -6.822193     -3.362276      4.213621
  C      -7.896363     -2.474264      4.154436
  C      -8.333096     -1.914528      5.461335
  O      -8.999367     -0.906346      5.612752
  C      -8.449783     -2.124818      2.899470
  C      -9.640188     -1.243931      2.716873
  O      -9.974724     -0.830574      1.617019
  C      -7.873084     -2.695380      1.765905
  C      -6.767793     -3.558198      1.805459
  C      -6.251214     -3.904856      0.465969
  O      -5.233137     -4.528624      0.203039
  C      -1.999219     -5.490476      6.813148
  C      -0.800169     -5.934836      7.439503
  C      -0.523455     -5.681483      8.770539
  C       0.777016     -6.225825      9.296843
  O       1.722181     -6.452347      8.561026
  C      -1.471630     -5.007456      9.601344
  C      -1.203760     -4.609840     10.993687
  O      -0.106107     -4.634349     11.530964
  C      -2.691136     -4.656967      9.042204
  C      -2.969312     -4.859864      7.677331
  C      -4.285138     -4.655187      7.199525
  O      -4.621492     -4.715638      5.984729
  H      -2.844305     -2.244853     -0.077627
  H      -4.065951      0.799921     -1.589599
  H      -5.013760      2.561287      1.690850
  H      -4.822123      0.892287      3.213732
  H      -4.764555     -0.581411      4.901272
  H      -6.438514     -3.659587      5.188651
  H      -7.953774     -2.490882      6.342293
  H     -10.214165     -0.991075      3.630277
  H      -8.303330     -2.432064      0.795448
  H      -6.908121     -3.539879     -0.358631
  H      -0.028722     -6.454058      6.872249
  H       0.818577     -6.431273     10.384473
  H      -2.105143     -4.240839     11.542125
  H      -3.455548     -4.187324      9.668480
  H      -5.093375     -4.498675      7.934064
  N      -1.604364     -3.405102      4.674678
  H      -1.407052     -2.458051      4.344133
  H      -0.773457     -3.784432      5.132749
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.592658897447
  N      -2.970416     -3.253007      2.414739
  C      -2.243119     -4.043747      1.406736
  C      -1.716116     -5.323376      2.010157
  N      -2.763504     -5.955114      2.870562
  C      -3.915774     -6.435559      2.042104
  C      -5.209821     -6.119855      2.767244
  N      -5.131645     -4.764427      3.316920
  Mo     -3.345628     -4.285456      4.293638
  N      -2.271095     -5.695474      5.505714
  C      -1.387219     -6.602393      4.778982
  C      -2.182776     -7.112828      3.613597
  H      -1.085843     -7.453262      5.406670
  H      -0.461724     -6.093079      4.456638
  H      -3.021830     -7.717591      3.981747
  H      -1.578816     -7.723825      2.925029
  H      -6.064049     -6.236603      2.084905
  H      -5.361499     -6.824738      3.605599
  H      -3.905895     -5.913626      1.085033
  H      -3.804019     -7.514513      1.863171
  H      -1.392699     -3.468592      1.008738
  H      -2.917531     -4.258220      0.564650
  H      -0.848423     -5.117352      2.647805
  H      -1.412688     -6.029004      1.220414
  C      -3.379470     -2.039520      2.030481
  C      -3.204109     -1.584768      0.678967
  C      -3.571891     -0.331341      0.251126
  C      -3.428647     -0.058294     -1.221954
  O      -2.676831     -0.709601     -1.927064
  C      -4.156690      0.613935      1.161078
  C      -4.454208      2.014342      0.823420
  O      -4.107776      2.581994     -0.202576
  C      -4.386307      0.198232      2.455870
  C      -4.034254     -1.094596      2.922603
  C      -4.349986     -1.379180      4.256876
  O      -4.203964     -2.496414      4.853198
  C      -6.217218     -3.912702      3.091284
  C      -6.849897     -3.380493      4.232643
  C      -7.930049     -2.498935      4.171977
  C      -8.385688     -1.958313      5.480862
  O      -9.061075     -0.956707      5.634540
  C      -8.470237     -2.134124      2.916299
  C      -9.663571     -1.255970      2.733150
  O      -9.975506     -0.813227      1.638449
  C      -7.876747     -2.682578      1.780537
  C      -6.768489     -3.541932      1.821492
  C      -6.235805     -3.872078      0.483597
  O      -5.214305     -4.491459      0.224926
  C      -2.005003     -5.488828      6.818212
  C      -0.798350     -5.933619      7.430915
  C      -0.510736     -5.689239      8.761076
  C       0.796618     -6.233360      9.272504
  O       1.743066     -6.428308      8.529927
  C      -1.451619     -5.023589      9.605224
  C      -1.164676     -4.634449     10.995679
  O      -0.058993     -4.668836     11.515702
  C      -2.675630     -4.668087      9.059019
  C      -2.964250     -4.860792      7.694838
  C      -4.279240     -4.633926      7.224418
  O      -4.615865     -4.670050      6.009921
  H      -2.797970     -2.246426     -0.083415
  H      -4.067780      0.745796     -1.636274
  H      -5.031040      2.556181      1.613396
  H      -4.846927      0.892447      3.164883
  H      -4.803884     -0.582335      4.865607
  H      -6.468816     -3.682846      5.207010
  H      -8.020762     -2.547337      6.359295
  H     -10.262413     -1.037786      3.639508
  H      -8.295477     -2.406039      0.808815
  H      -6.871810     -3.477963     -0.344079
  H      -0.029129     -6.445190      6.853846
  H       0.834539     -6.487549     10.350119
  H      -2.058012     -4.276271     11.563778
  H      -3.433770     -4.200214      9.694133
  H      -5.085761     -4.475519      7.960580
  N      -1.611555     -3.384818      4.708263
  H      -1.412519     -2.434186      4.389111
  H      -0.789890     -3.764448      5.182441
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.593358883805
  N      -2.958628     -3.247306      2.408865
  C      -2.210818     -4.038446      1.419858
  C      -1.703958     -5.320975      2.031977
  N      -2.768113     -5.945727      2.873408
  C      -3.913789     -6.405656      2.025456
  C      -5.214504     -6.110881      2.746982
  N      -5.148017     -4.763838      3.319040
  Mo     -3.360690     -4.270171      4.293407
  N      -2.296794     -5.692944      5.510640
  C      -1.426534     -6.621072      4.791248
  C      -2.220834     -7.114911      3.620685
  H      -1.145498     -7.471871      5.427988
  H      -0.490381     -6.130437      4.469921
  H      -3.078566     -7.697871      3.981369
  H      -1.627350     -7.739876      2.935673
  H      -6.061709     -6.220351      2.054830
  H      -5.370482     -6.829627      3.572571
  H      -3.898698     -5.854717      1.085096
  H      -3.797701     -7.479175      1.817547
  H      -1.346136     -3.464681      1.050416
  H      -2.861341     -4.245556      0.556971
  H      -0.843340     -5.125123      2.681992
  H      -1.397227     -6.026311      1.242831
  C      -3.364282     -2.037639      2.011851
  C      -3.162263     -1.588540      0.661637
  C      -3.526072     -0.338225      0.222636
  C      -3.359014     -0.068991     -1.248522
  O      -2.564273     -0.691944     -1.930747
  C      -4.129984      0.608740      1.117316
  C      -4.414646      2.005906      0.759926
  O      -4.021828      2.563013     -0.255040
  C      -4.380715      0.200412      2.410110
  C      -4.034620     -1.089937      2.888448
  C      -4.365371     -1.369591      4.218709
  O      -4.225028     -2.485697      4.820248
  C      -6.242420     -3.919207      3.106454
  C      -6.883581     -3.414986      4.255406
  C      -7.972907     -2.543727      4.202568
  C      -8.446779     -2.032031      5.516928
  O      -9.115546     -1.028112      5.681965
  C      -8.507381     -2.159609      2.950972
  C      -9.708908     -1.289706      2.776729
  O     -10.008485     -0.815876      1.692130
  C      -7.899980     -2.675776      1.807643
  C      -6.784920     -3.526978      1.840066
  C      -6.236550     -3.825668      0.500887
  O      -5.196975     -4.412431      0.239934
  C      -2.018034     -5.485384      6.821481
  C      -0.800448     -5.924049      7.417601
  C      -0.499222     -5.685432      8.745785
  C       0.819827     -6.218776      9.238233
  O       1.770369     -6.365391      8.490475
  C      -1.435119     -5.033236      9.604297
  C      -1.128857     -4.653990     10.992750
  O      -0.010869     -4.670582     11.486459
  C      -2.666602     -4.679515      9.073279
  C      -2.967674     -4.864373      7.711097
  C      -4.284022     -4.622905      7.249709
  O      -4.621693     -4.636014      6.036668
  H      -2.736483     -2.252760     -0.087564
  H      -4.025104      0.701576     -1.684397
  H      -4.995899      2.564132      1.534610
  H      -4.852306      0.897969      3.108283
  H      -4.823904     -0.573823      4.825011
  H      -6.501617     -3.728703      5.225633
  H      -8.066848     -2.620732      6.388861
  H     -10.330799     -1.117790      3.677446
  H      -8.312066     -2.380489      0.838828
  H      -6.847345     -3.383942     -0.321715
  H      -0.033862     -6.424553      6.827500
  H       0.864580     -6.504379     10.307939
  H      -2.010161     -4.288185     11.574182
  H      -3.419861     -4.218213      9.718682
  H      -5.089625     -4.472672      7.988786
  N      -1.642305     -3.363352      4.747099
  H      -1.446152     -2.406654      4.444391
  H      -0.826767     -3.746611      5.228597
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.594094393372
  N      -2.938082     -3.238900      2.405487
  C      -2.171263     -4.029319      1.434652
  C      -1.684770     -5.314244      2.055945
  N      -2.767802     -5.930113      2.875066
  C      -3.903980     -6.371530      2.005509
  C      -5.213250     -6.097666      2.717643
  N      -5.158856     -4.761256      3.314716
  Mo     -3.377877     -4.252096      4.291151
  N      -2.321037     -5.685870      5.514548
  C      -1.463336     -6.634461      4.804439
  C      -2.255289     -7.110200      3.625476
  H      -1.209384     -7.486406      5.450764
  H      -0.512775     -6.167125      4.489663
  H      -3.130479     -7.673115      3.976410
  H      -1.670583     -7.747993      2.944769
  H      -6.049175     -6.196962      2.010256
  H      -5.380528     -6.831575      3.527161
  H      -3.882963     -5.794405      1.081396
  H      -3.781942     -7.438922      1.770103
  H      -1.293797     -3.458106      1.091071
  H      -2.797012     -4.231120      0.551841
  H      -0.831938     -5.128466      2.718733
  H      -1.372729     -6.019034      1.267747
  C      -3.339944     -2.032099      1.993774
  C      -3.110083     -1.589676      0.645734
  C      -3.473153     -0.344061      0.193090
  C      -3.280726     -0.080386     -1.274768
  O      -2.461554     -0.691864     -1.937414
  C      -4.098932      0.604068      1.070496
  C      -4.373339      1.996206      0.689999
  O      -3.971828      2.529599     -0.334296
  C      -4.371425      0.203998      2.360943
  C      -4.029151     -1.082370      2.852046
  C      -4.376514     -1.356605      4.178295
  O      -4.242661     -2.470744      4.785993
  C      -6.261591     -3.923043      3.119128
  C      -6.902795     -3.442765      4.278216
  C      -7.999850     -2.580838      4.239587
  C      -8.479988     -2.090417      5.559719
  O      -9.180258     -1.110180      5.734626
  C      -8.539029     -2.181800      2.995242
  C      -9.749377     -1.321111      2.836962
  O     -10.043826     -0.813000      1.766988
  C      -7.927434     -2.669235      1.841921
  C      -6.805176     -3.511493      1.859260
  C      -6.248954     -3.777934      0.516815
  O      -5.208275     -4.357763      0.246177
  C      -2.032059     -5.479621      6.824532
  C      -0.806053     -5.914439      7.405909
  C      -0.491795     -5.680009      8.732255
  C       0.837334     -6.201231      9.206809
  O       1.783465     -6.327293      8.450202
  C      -1.422950     -5.038206      9.602474
  C      -1.098777     -4.668094     10.988735
  O       0.023173     -4.708120     11.471934
  C      -2.660626     -4.685580      9.084777
  C      -2.972581     -4.863351      7.724836
  C      -4.290462     -4.610171      7.271439
  O      -4.629859     -4.603680      6.060568
  H      -2.663375     -2.257193     -0.087634
  H      -3.978476      0.647435     -1.735007
  H      -4.990007      2.561694      1.430746
  H      -4.856848      0.904000      3.046786
  H      -4.838727     -0.559407      4.779566
  H      -6.514078     -3.766912      5.242274
  H      -8.118858     -2.702646      6.423195
  H     -10.378751     -1.182832      3.738379
  H      -8.340628     -2.357258      0.879038
  H      -6.865541     -3.330109     -0.298100
  H      -0.043785     -6.406362      6.803293
  H       0.885015     -6.524680     10.265879
  H      -1.974831     -4.329506     11.593682
  H      -3.409435     -4.229976      9.739064
  H      -5.094777     -4.470814      8.014299
  N      -1.681378     -3.338071      4.789649
  H      -1.493546     -2.371752      4.512975
  H      -0.868578     -3.726370      5.271388
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.594777834985
  N      -2.921809     -3.233398      2.410091
  C      -2.130959     -4.018836      1.453303
  C      -1.664935     -5.309251      2.079948
  N      -2.771082     -5.914299      2.875457
  C      -3.898932     -6.336998      1.987291
  C      -5.211036     -6.083043      2.696560
  N      -5.161943     -4.759304      3.320414
  Mo     -3.383819     -4.237672      4.294818
  N      -2.339588     -5.683902      5.517371
  C      -1.491729     -6.643345      4.809671
  C      -2.286031     -7.105027      3.625064
  H      -1.255781     -7.500311      5.456064
  H      -0.531545     -6.191315      4.501920
  H      -3.172466     -7.654945      3.968396
  H      -1.706909     -7.751124      2.947296
  H      -6.041388     -6.170410      1.980920
  H      -5.383717     -6.833636      3.489386
  H      -3.875721     -5.737017      1.077720
  H      -3.772570     -7.397857      1.725460
  H      -1.244410     -3.447783      1.133374
  H      -2.732439     -4.216130      0.552856
  H      -0.822786     -5.131595      2.758451
  H      -1.342881     -6.014939      1.296361
  C      -3.328841     -2.031391      1.983808
  C      -3.077408     -1.591604      0.638996
  C      -3.451721     -0.354092      0.172855
  C      -3.240251     -0.098043     -1.292574
  O      -2.373437     -0.669678     -1.930006
  C      -4.108416      0.588929      1.032960
  C      -4.387948      1.974727      0.634675
  O      -3.964632      2.501728     -0.384539
  C      -4.399662      0.192572      2.320189
  C      -4.047848     -1.086418      2.823007
  C      -4.410523     -1.358850      4.145392
  O      -4.267611     -2.469773      4.757879
  C      -6.268512     -3.923301      3.133177
  C      -6.913263     -3.454018      4.294668
  C      -8.013229     -2.595856      4.260692
  C      -8.499041     -2.115213      5.581944
  O      -9.196921     -1.133922      5.761438
  C      -8.550974     -2.188213      3.018187
  C      -9.764589     -1.332040      2.864023
  O     -10.052877     -0.805608      1.801120
  C      -7.933259     -2.661232      1.862204
  C      -6.808102     -3.499642      1.875469
  C      -6.241491     -3.748121      0.534072
  O      -5.198464     -4.323933      0.263058
  C      -2.039312     -5.480888      6.827130
  C      -0.812041     -5.924760      7.398686
  C      -0.486264     -5.695434      8.723686
  C       0.841951     -6.226641      9.186451
  O       1.790834     -6.331086      8.429648
  C      -1.407078     -5.049751      9.601767
  C      -1.066430     -4.686218     10.985567
  O       0.061106     -4.734465     11.455586
  C      -2.645670     -4.686454      9.093856
  C      -2.967370     -4.857789      7.735861
  C      -4.284536     -4.586017      7.290522
  O      -4.627602     -4.563933      6.082002
  H      -2.606370     -2.255630     -0.081576
  H      -3.958276      0.595789     -1.774156
  H      -5.030543      2.540978      1.352218
  H      -4.906582      0.889063      2.994021
  H      -4.889872     -0.565561      4.738074
  H      -6.522820     -3.782274      5.256812
  H      -8.132083     -2.726857      6.443505
  H     -10.407856     -1.221585      3.759639
  H      -8.343250     -2.339884      0.900896
  H      -6.858397     -3.298902     -0.280015
  H      -0.057732     -6.419846      6.789076
  H       0.889263     -6.571489     10.238933
  H      -1.932903     -4.343631     11.601820
  H      -3.386445     -4.226215      9.754117
  H      -5.083426     -4.442982      8.038819
  N      -1.703453     -3.316977      4.830226
  H      -1.530553     -2.336892      4.595306
  H      -0.885292     -3.711496      5.297664
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.595452053635
  N      -2.902934     -3.229864      2.410960
  C      -2.089632     -4.011110      1.467747
  C      -1.644032     -5.305268      2.102567
  N      -2.775355     -5.893315      2.873600
  C      -3.892080     -6.299187      1.964931
  C      -5.209051     -6.062796      2.666466
  N      -5.164743     -4.754595      3.322877
  Mo     -3.394964     -4.220661      4.294347
  N      -2.360420     -5.678720      5.518314
  C      -1.523256     -6.649485      4.813525
  C      -2.318908     -7.094958      3.622892
  H      -1.313099     -7.515599      5.457149
  H      -0.549560     -6.218604      4.519493
  H      -3.214262     -7.634513      3.958747
  H      -1.743316     -7.749228      2.949593
  H      -6.030373     -6.133930      1.938737
  H      -5.394864     -6.831901      3.438192
  H      -3.865437     -5.681483      1.066940
  H      -3.759474     -7.353400      1.679681
  H      -1.196462     -3.442284      1.163216
  H      -2.669119     -4.209435      0.552997
  H      -0.813685     -5.133455      2.796733
  H      -1.309960     -6.015759      1.328431
  C      -3.308430     -2.030642      1.966699
  C      -3.025970     -1.593247      0.627721
  C      -3.403877     -0.362483      0.144854
  C      -3.157434     -0.113156     -1.314909
  O      -2.246503     -0.651222     -1.920327
  C      -4.095500      0.576343      0.982185
  C      -4.380280      1.955207      0.563637
  O      -3.918622      2.482912     -0.439054
  C      -4.411465      0.185160      2.265072
  C      -4.054441     -1.086082      2.782166
  C      -4.434394     -1.351087      4.101358
  O      -4.285163     -2.456114      4.721813
  C      -6.279964     -3.924652      3.152520
  C      -6.936087     -3.484245      4.319004
  C      -8.047405     -2.641302      4.299037
  C      -8.541558     -2.187015      5.625513
  O      -9.260754     -1.223274      5.818091
  C      -8.590045     -2.220322      3.062280
  C      -9.816609     -1.382526      2.920145
  O     -10.099472     -0.820189      1.873775
  C      -7.961509     -2.663356      1.900258
  C      -6.823064     -3.483355      1.901336
  C      -6.239622     -3.683762      0.559446
  O      -5.177790     -4.222506      0.282998
  C      -2.047302     -5.478275      6.826367
  C      -0.826090     -5.945243      7.392074
  C      -0.485973     -5.716673      8.714198
  C       0.832444     -6.274029      9.169232
  O       1.780250     -6.386486      8.411278
  C      -1.388327     -5.048431      9.595261
  C      -1.030103     -4.687952     10.975343
  O       0.102902     -4.742962     11.432555
  C      -2.622705     -4.662571      9.094644
  C      -2.956635     -4.832618      7.739808
  C      -4.272271     -4.537018      7.305208
  O      -4.627900     -4.507833      6.100916
  H      -2.527787     -2.254263     -0.076556
  H      -3.884641      0.551943     -1.823044
  H      -5.028596      2.529489      1.269427
  H      -4.941180      0.879267      2.923912
  H      -4.931844     -0.556785      4.677402
  H      -6.544693     -3.825360      5.276360
  H      -8.171436     -2.809035      6.478648
  H     -10.462897     -1.297256      3.816705
  H      -8.372744     -2.329137      0.943542
  H      -6.871212     -3.247036     -0.250478
  H      -0.087700     -6.459321      6.779179
  H       0.875825     -6.625864     10.219748
  H      -1.881425     -4.310798     11.592577
  H      -3.349770     -4.185152      9.758225
  H      -5.057930     -4.376719      8.064396
  N      -1.735171     -3.290292      4.870320
  H      -1.574029     -2.301307      4.666143
  H      -0.912620     -3.684771      5.329885
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.595884264924
  N      -2.884464     -3.223815      2.411572
  C      -2.053405     -4.000458      1.480019
  C      -1.626766     -5.298367      2.120187
  N      -2.778720     -5.870536      2.870309
  C      -3.884472     -6.262038      1.942738
  C      -5.207763     -6.040443      2.636082
  N      -5.167374     -4.747174      3.323764
  Mo     -3.407619     -4.204568      4.292030
  N      -2.378353     -5.673129      5.518760
  C      -1.554727     -6.656952      4.815850
  C      -2.349084     -7.083075      3.618868
  H      -1.373836     -7.533981      5.454610
  H      -0.566820     -6.249781      4.538019
  H      -3.252446     -7.613182      3.947330
  H      -1.776823     -7.744369      2.949189
  H      -6.020165     -6.094180      1.897074
  H      -5.408040     -6.826321      3.386906
  H      -3.853232     -5.630565      1.054144
  H      -3.744453     -7.310112      1.638228
  H      -1.154952     -3.434110      1.187584
  H      -2.615776     -4.198688      0.554164
  H      -0.806805     -5.132895      2.827736
  H      -1.283460     -6.013798      1.355000
  C      -3.282843     -2.025674      1.952788
  C      -2.970611     -1.590744      0.620109
  C      -3.346501     -0.364815      0.121884
  C      -3.063421     -0.119318     -1.331043
  O      -2.117136     -0.630808     -1.905142
  C      -4.066324      0.571912      0.937079
  C      -4.355413      1.944400      0.500240
  O      -3.898239      2.458787     -0.511822
  C      -4.404803      0.186619      2.216105
  C      -4.046943     -1.078274      2.746826
  C      -4.442832     -1.333976      4.063424
  O      -4.292228     -2.432955      4.691444
  C      -6.293439     -3.926090      3.171245
  C      -6.957311     -3.511547      4.342429
  C      -8.082114     -2.686951      4.337418
  C      -8.579601     -2.257076      5.669876
  O      -9.295002     -1.293354      5.878275
  C      -8.636423     -2.259965      3.107081
  C      -9.877264     -1.443123      2.977515
  O     -10.183849     -0.891518      1.931551
  C      -8.002425     -2.679216      1.938984
  C      -6.848564     -3.476719      1.927116
  C      -6.258955     -3.636606      0.582384
  O      -5.176136     -4.128905      0.298692
  C      -2.053992     -5.475088      6.823971
  C      -0.843059     -5.970933      7.387615
  C      -0.489716     -5.741824      8.706314
  C       0.814931     -6.329938      9.158878
  O       1.761636     -6.460198      8.401639
  C      -1.370242     -5.043820      9.586905
  C      -0.996022     -4.684834     10.963050
  O       0.134373     -4.782072     11.420612
  C      -2.596998     -4.630526      9.090683
  C      -2.942773     -4.801229      7.738789
  C      -4.255444     -4.479691      7.314987
  O      -4.628547     -4.450292      6.115707
  H      -2.449373     -2.249986     -0.068871
  H      -3.782096      0.539622     -1.859628
  H      -5.035291      2.515219      1.178608
  H      -4.953057      0.880048      2.860550
  H      -4.955027     -0.536223      4.621541
  H      -6.560867     -3.860089      5.295053
  H      -8.170854     -2.863225      6.517075
  H     -10.538927     -1.405381      3.866278
  H      -8.421785     -2.340622      0.987027
  H      -6.910392     -3.220170     -0.222718
  H      -0.122906     -6.509681      6.774486
  H       0.857695     -6.665294     10.215064
  H      -1.835695     -4.289062     11.584768
  H      -3.308202     -4.131000      9.755454
  H      -5.024105     -4.294848      8.086275
  N      -1.767748     -3.263021      4.905248
  H      -1.619918     -2.266645      4.728251
  H      -0.940171     -3.653697      5.358793
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.596536719326
  N      -2.868042     -3.212122      2.416632
  C      -2.014727     -3.981755      1.500985
  C      -1.608813     -5.286071      2.141070
  N      -2.778590     -5.850754      2.868520
  C      -3.874416     -6.223781      1.922357
  C      -5.203445     -6.022918      2.611504
  N      -5.169307     -4.744331      3.328148
  Mo     -3.414003     -4.191498      4.293486
  N      -2.391097     -5.670234      5.521300
  C      -1.585986     -6.670673      4.818910
  C      -2.377528     -7.075014      3.614137
  H      -1.430533     -7.555198      5.454555
  H      -0.586949     -6.284687      4.551922
  H      -3.292985     -7.590443      3.932504
  H      -1.811966     -7.742880      2.945259
  H      -6.010635     -6.060617      1.865952
  H      -5.409093     -6.825547      3.342782
  H      -3.838366     -5.571265      1.049279
  H      -3.726397     -7.263677      1.593830
  H      -1.109035     -3.414148      1.234571
  H      -2.554936     -4.171883      0.560101
  H      -0.800645     -5.130595      2.864263
  H      -1.257678     -6.001619      1.379742
  C      -3.266721     -2.018376      1.947578
  C      -2.933959     -1.584351      0.619388
  C      -3.316389     -0.365641      0.108295
  C      -3.010317     -0.122900     -1.340782
  O      -2.043818     -0.619868     -1.892994
  C      -4.062411      0.565584      0.905059
  C      -4.362564      1.930900      0.454281
  O      -3.890090      2.445853     -0.550405
  C      -4.416671      0.183246      2.180835
  C      -4.053023     -1.074802      2.723645
  C      -4.463393     -1.327052      4.036613
  O      -4.305870     -2.420732      4.670873
  C      -6.304037     -3.931976      3.184792
  C      -6.965220     -3.520957      4.357498
  C      -8.096187     -2.703978      4.355123
  C      -8.590782     -2.273279      5.688436
  O      -9.323491     -1.322065      5.894034
  C      -8.659115     -2.283737      3.126672
  C      -9.907012     -1.476901      3.001255
  O     -10.211627     -0.912878      1.961435
  C      -8.026206     -2.700038      1.956581
  C      -6.866364     -3.488517      1.942338
  C      -6.281336     -3.650373      0.595109
  O      -5.189392     -4.122129      0.311756
  C      -2.057400     -5.474331      6.824351
  C      -0.851785     -5.989417      7.383681
  C      -0.487997     -5.763892      8.699784
  C       0.809086     -6.372725      9.147704
  O       1.748207     -6.522949      8.384937
  C      -1.351579     -5.049597      9.583665
  C      -0.963510     -4.695429     10.956982
  O       0.168413     -4.809847     11.406637
  C      -2.573600     -4.616439      9.092948
  C      -2.929566     -4.784074      7.742945
  C      -4.238524     -4.438649      7.328254
  O      -4.622307     -4.405403      6.132686
  H      -2.390289     -2.238741     -0.056955
  H      -3.740316      0.505033     -1.891301
  H      -5.056128      2.499846      1.120203
  H      -4.983398      0.873398      2.812602
  H      -4.990785     -0.532130      4.584515
  H      -6.559952     -3.860635      5.309730
  H      -8.182947     -2.879154      6.536102
  H     -10.562574     -1.436323      3.894432
  H      -8.452777     -2.368383      1.005410
  H      -6.937581     -3.240585     -0.209443
  H      -0.143339     -6.541120      6.768489
  H       0.847054     -6.719271     10.200535
  H      -1.790263     -4.276148     11.580614
  H      -3.272428     -4.103304      9.760448
  H      -4.996067     -4.236349      8.106216
  N      -1.790539     -3.238695      4.940065
  H      -1.663961     -2.233178      4.802266
  H      -0.954484     -3.627789      5.379302
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.597103341316
  N      -2.851043     -3.202405      2.410639
  C      -1.974792     -3.970560      1.516456
  C      -1.592617     -5.280460      2.158412
  N      -2.780437     -5.835222      2.864325
  C      -3.867069     -6.186959      1.899991
  C      -5.201114     -6.000597      2.583788
  N      -5.170218     -4.735946      3.328303
  Mo     -3.414548     -4.178819      4.287938
  N      -2.402066     -5.665058      5.522741
  C      -1.623932     -6.688922      4.823185
  C      -2.411723     -7.070137      3.609654
  H      -1.496832     -7.579183      5.457537
  H      -0.613178     -6.327767      4.566327
  H      -3.342768     -7.564935      3.915815
  H      -1.855397     -7.746503      2.941920
  H      -6.005384     -6.020891      1.835503
  H      -5.410015     -6.817516      3.297773
  H      -3.820406     -5.515170      1.042686
  H      -3.714695     -7.219853      1.551692
  H      -1.061012     -3.402677      1.279887
  H      -2.491952     -4.152530      0.560782
  H      -0.797347     -5.135286      2.898329
  H      -1.236141     -5.998866      1.402496
  C      -3.248941     -2.014759      1.929709
  C      -2.888927     -1.581490      0.607862
  C      -3.271163     -0.369428      0.082306
  C      -2.925540     -0.126733     -1.359366
  O      -1.939364     -0.618426     -1.879047
  C      -4.046802      0.556827      0.854657
  C      -4.356412      1.916046      0.392696
  O      -3.862663      2.438320     -0.597446
  C      -4.424165      0.176776      2.124932
  C      -4.058649     -1.073862      2.683695
  C      -4.486117     -1.319475      3.992560
  O      -4.318048     -2.403180      4.639496
  C      -6.316552     -3.935097      3.202520
  C      -6.978368     -3.550701      4.382123
  C      -8.123415     -2.751884      4.391847
  C      -8.623135     -2.350721      5.733074
  O      -9.387949     -1.427974      5.949818
  C      -8.694868     -2.323085      3.171385
  C      -9.956157     -1.534074      3.060064
  O     -10.267128     -0.957651      2.029345
  C      -8.054261     -2.707653      1.994182
  C      -6.880819     -3.475225      1.967874
  C      -6.285522     -3.591180      0.618839
  O      -5.171925     -4.008063      0.334759
  C      -2.061453     -5.467857      6.822672
  C      -0.867281     -6.010330      7.383163
  C      -0.494134     -5.785889      8.695764
  C       0.787657     -6.428520      9.145944
  O       1.715646     -6.616915      8.378766
  C      -1.333861     -5.041905      9.577948
  C      -0.932492     -4.685984     10.946886
  O       0.196529     -4.828934     11.394762
  C      -2.545463     -4.580323      9.087519
  C      -2.911587     -4.749551      7.739500
  C      -4.212143     -4.371680      7.331574
  O      -4.608197     -4.344742      6.139863
  H      -2.317310     -2.228537     -0.052419
  H      -3.657417      0.470144     -1.940524
  H      -5.066248      2.479060      1.046379
  H      -5.010235      0.865033      2.740643
  H      -5.029734     -0.527225      4.528508
  H      -6.565892     -3.894918      5.329511
  H      -8.218572     -2.972671      6.570037
  H     -10.612174     -1.516738      3.953313
  H      -8.484661     -2.366032      1.048578
  H      -6.950299     -3.187211     -0.181265
  H      -0.173892     -6.584759      6.771630
  H       0.817795     -6.773845     10.199058
  H      -1.746151     -4.239698     11.568853
  H      -3.227497     -4.043021      9.753078
  H      -4.956119     -4.135775      8.112946
  N      -1.804853     -3.213700      4.964861
  H      -1.696275     -2.202755      4.855399
  H      -0.964608     -3.598720      5.400014
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.597488487067
  N      -2.833699     -3.190184      2.411362
  C      -1.935286     -3.955412      1.537050
  C      -1.575932     -5.271031      2.178672
  N      -2.780420     -5.817195      2.862510
  C      -3.858693     -6.148417      1.880698
  C      -5.198364     -5.975463      2.558866
  N      -5.170574     -4.724807      3.330361
  Mo     -3.416212     -4.169200      4.284940
  N      -2.408409     -5.661046      5.523137
  C      -1.657275     -6.706200      4.826190
  C      -2.440781     -7.062721      3.604644
  H      -1.559454     -7.602061      5.458309
  H      -0.634820     -6.371240      4.580623
  H      -3.385140     -7.539430      3.898409
  H      -1.892469     -7.745050      2.936611
  H      -5.999041     -5.977000      1.807391
  H      -5.412085     -6.806219      3.254867
  H      -3.801378     -5.459290      1.037991
  H      -3.702436     -7.174665      1.514814
  H      -1.014163     -3.387741      1.330378
  H      -2.428829     -4.128716      0.567486
  H      -0.793288     -5.136424      2.934229
  H      -1.214232     -5.991221      1.427061
  C      -3.228878     -2.006234      1.920492
  C      -2.844044     -1.571657      0.605380
  C      -3.228854     -0.366230      0.066416
  C      -2.847610     -0.119498     -1.367046
  O      -1.846913     -0.607579     -1.861295
  C      -4.032973      0.552946      0.816109
  C      -4.359034      1.904628      0.343498
  O      -3.876081      2.425975     -0.652060
  C      -4.428839      0.173944      2.081462
  C      -4.058991     -1.068514      2.654628
  C      -4.499411     -1.307754      3.960428
  O      -4.322097     -2.381164      4.619608
  C      -6.327706     -3.935296      3.218214
  C      -6.990129     -3.568168      4.401448
  C      -8.149001     -2.787944      4.417135
  C      -8.651683     -2.403744      5.762848
  O      -9.424883     -1.490016      5.987038
  C      -8.731894     -2.364537      3.200936
  C     -10.008606     -1.598790      3.096629
  O     -10.322260     -1.008102      2.075005
  C      -8.088051     -2.732319      2.019737
  C      -6.901208     -3.478161      1.987580
  C      -6.306364     -3.576316      0.635869
  O      -5.180477     -3.957895      0.351912
  C      -2.062252     -5.465729      6.819661
  C      -0.883888     -6.040901      7.382384
  C      -0.500503     -5.817401      8.691305
  C       0.762026     -6.497751      9.144766
  O       1.673309     -6.737856      8.372383
  C      -1.312932     -5.039072      9.570103
  C      -0.899938     -4.681668     10.935331
  O       0.225268     -4.848934     11.383552
  C      -2.510924     -4.544966      9.078254
  C      -2.888114     -4.716389      7.732631
  C      -4.180160     -4.307773      7.331493
  O      -4.593021     -4.291518      6.144440
  H      -2.246810     -2.210266     -0.040182
  H      -3.566524      0.474864     -1.966584
  H      -5.098826      2.451162      0.977922
  H      -5.033849      0.858772      2.682504
  H      -5.057997     -0.517483      4.484099
  H      -6.570220     -3.907938      5.346882
  H      -8.221852     -3.012618      6.596470
  H     -10.649683     -1.573425      4.000134
  H      -8.528087     -2.396251      1.076731
  H      -6.985127     -3.196826     -0.164157
  H      -0.209506     -6.642421      6.775505
  H       0.787728     -6.827604     10.202607
  H      -1.697976     -4.197164     11.548937
  H      -3.174066     -3.981035      9.740699
  H      -4.906942     -4.034200      8.116592
  N      -1.822660     -3.190696      4.992503
  H      -1.727654     -2.177037      4.898842
  H      -0.982358     -3.569672      5.432647
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.597914695169
  N      -2.812905     -3.176767      2.415931
  C      -1.893364     -3.939697      1.561626
  C      -1.558948     -5.261153      2.203420
  N      -2.781203     -5.796001      2.863246
  C      -3.850998     -6.102484      1.863290
  C      -5.195378     -5.942312      2.535363
  N      -5.170363     -4.706856      3.333639
  Mo     -3.416638     -4.156318      4.284321
  N      -2.415435     -5.654996      5.522368
  C      -1.691187     -6.720836      4.828647
  C      -2.472540     -7.052385      3.600199
  H      -1.622574     -7.620012      5.459990
  H      -0.657672     -6.414267      4.592179
  H      -3.429710     -7.509937      3.882464
  H      -1.933633     -7.741322      2.931390
  H      -5.991653     -5.924704      1.779909
  H      -5.415025     -6.786859      3.212404
  H      -3.782747     -5.393907      1.037342
  H      -3.693197     -7.121146      1.477288
  H      -0.964323     -3.374262      1.386265
  H      -2.360363     -4.103744      0.577739
  H      -0.788759     -5.138414      2.973669
  H      -1.192825     -5.982919      1.455354
  C      -3.205399     -1.996952      1.912877
  C      -2.798400     -1.564658      0.603595
  C      -3.190521     -0.369193      0.047339
  C      -2.783450     -0.126157     -1.380168
  O      -1.767204     -0.604831     -1.851722
  C      -4.022783      0.543465      0.773135
  C      -4.368470      1.884293      0.283686
  O      -3.876342      2.412271     -0.703640
  C      -4.433225      0.169172      2.035611
  C      -4.056362     -1.062526      2.625648
  C      -4.506748     -1.293657      3.929597
  O      -4.321635     -2.356434      4.602212
  C      -6.336572     -3.927056      3.235442
  C      -7.000345     -3.577522      4.422323
  C      -8.171124     -2.814298      4.443697
  C      -8.676509     -2.444896      5.793023
  O      -9.472489     -1.552597      6.023282
  C      -8.763149     -2.394230      3.231082
  C     -10.052001     -1.647718      3.132888
  O     -10.393590     -1.088790      2.102415
  C      -8.117427     -2.746721      2.046037
  C      -6.919578     -3.473819      2.008430
  C      -6.326822     -3.562619      0.654768
  O      -5.194208     -3.922853      0.370606
  C      -2.063354     -5.464863      6.816471
  C      -0.900151     -6.070595      7.378986
  C      -0.505315     -5.848987      8.684467
  C       0.739789     -6.561383      9.138150
  O       1.638867     -6.837271      8.363489
  C      -1.291276     -5.041079      9.561345
  C      -0.865033     -4.684474     10.922821
  O       0.252358     -4.888451     11.374844
  C      -2.476321     -4.516728      9.069907
  C      -2.864937     -4.687904      7.726963
  C      -4.149043     -4.250808      7.331992
  O      -4.576501     -4.241064      6.149083
  H      -2.177780     -2.196985     -0.025725
  H      -3.489487      0.469650     -1.993421
  H      -5.115824      2.426022      0.913653
  H      -5.057281      0.850693      2.620882
  H      -5.079219     -0.504826      4.440588
  H      -6.573870     -3.914068      5.365656
  H      -8.240537     -3.056131      6.621622
  H     -10.701923     -1.655366      4.030211
  H      -8.566288     -2.415199      1.105607
  H      -7.015683     -3.201420     -0.144957
  H      -0.244962     -6.695447      6.774633
  H       0.769566     -6.865583     10.203486
  H      -1.650942     -4.179326     11.535543
  H      -3.120957     -3.929651      9.730450
  H      -4.859800     -3.944801      8.119690
  N      -1.840291     -3.169166      5.022995
  H      -1.758826     -2.152952      4.948989
  H      -1.001682     -3.545163      5.468399
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.598382081144
  N      -2.786981     -3.167528      2.414267
  C      -1.843663     -3.930092      1.585113
  C      -1.538197     -5.256663      2.231873
  N      -2.782519     -5.774254      2.861888
  C      -3.839211     -6.048309      1.839676
  C      -5.187141     -5.903106      2.501617
  N      -5.168874     -4.685183      3.327570
  Mo     -3.415231     -4.136548      4.279300
  N      -2.430554     -5.643168      5.517861
  C      -1.731604     -6.731268      4.830792
  C      -2.512631     -7.040781      3.594427
  H      -1.692302     -7.629130      5.465839
  H      -0.687941     -6.455700      4.600293
  H      -3.483780     -7.475362      3.865101
  H      -1.985025     -7.739936      2.927074
  H      -5.976774     -5.870186      1.739967
  H      -5.412050     -6.761960      3.158595
  H      -3.758952     -5.314397      1.036910
  H      -3.680926     -7.056313      1.426502
  H      -0.906294     -3.368161      1.444910
  H      -2.276331     -4.086985      0.584585
  H      -0.782560     -5.146192      3.017851
  H      -1.166121     -5.980871      1.488721
  C      -3.178503     -1.995545      1.892350
  C      -2.740774     -1.568627      0.592594
  C      -3.139960     -0.386835      0.013181
  C      -2.698218     -0.154190     -1.404254
  O      -1.656413     -0.611990     -1.839031
  C      -4.008985      0.517957      0.705708
  C      -4.364723      1.846701      0.191192
  O      -3.857632      2.371611     -0.790247
  C      -4.443063      0.151076      1.962625
  C      -4.058641     -1.066397      2.575603
  C      -4.523079     -1.287157      3.876640
  O      -4.330131     -2.337451      4.567167
  C      -6.345881     -3.918225      3.255144
  C      -7.013708     -3.614121      4.452276
  C      -8.197544     -2.872223      4.494024
  C      -8.712888     -2.551899      5.852175
  O      -9.520604     -1.677614      6.108776
  C      -8.795309     -2.426736      3.293397
  C     -10.098268     -1.702499      3.214954
  O     -10.450936     -1.120024      2.201418
  C      -8.141945     -2.728878      2.098760
  C      -6.932235     -3.434582      2.041457
  C      -6.328697     -3.466270      0.690001
  O      -5.187738     -3.796763      0.401642
  C      -2.073921     -5.459488      6.812936
  C      -0.920190     -6.084635      7.373482
  C      -0.516208     -5.864996      8.676979
  C       0.718646     -6.595363      9.127236
  O       1.610965     -6.888172      8.350841
  C      -1.284977     -5.040556      9.553875
  C      -0.846359     -4.686820     10.912110
  O       0.268246     -4.911419     11.361262
  C      -2.461751     -4.496554      9.064517
  C      -2.857695     -4.664689      7.723567
  C      -4.134871     -4.204801      7.330569
  O      -4.564109     -4.191720      6.148423
  H      -2.089474     -2.194609     -0.011473
  H      -3.398685      0.419036     -2.044564
  H      -5.141883      2.379675      0.791931
  H      -5.091056      0.828784      2.525967
  H      -5.111196     -0.500143      4.372499
  H      -6.581572     -3.970304      5.385653
  H      -8.260488     -3.174010      6.663856
  H     -10.751044     -1.755902      4.108730
  H      -8.593870     -2.373026      1.168743
  H      -7.019686     -3.089793     -0.100962
  H      -0.277565     -6.721977      6.769120
  H       0.748440     -6.893287     10.194530
  H      -1.622103     -4.169860     11.527896
  H      -3.093777     -3.895323      9.724520
  H      -4.839138     -3.881747      8.117228
  N      -1.858555     -3.146593      5.050665
  H      -1.794404     -2.127492      5.009267
  H      -1.022685     -3.524398      5.499337
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.598843781891
  N      -2.755142     -3.158525      2.410935
  C      -1.787599     -3.921698      1.608596
  C      -1.513292     -5.254623      2.259246
  N      -2.779264     -5.755905      2.858037
  C      -3.824063     -5.995383      1.815067
  C      -5.176478     -5.860254      2.466272
  N      -5.165708     -4.657318      3.314490
  Mo     -3.408298     -4.120326      4.267863
  N      -2.438360     -5.629264      5.504869
  C      -1.766458     -6.742694      4.829094
  C      -2.546991     -7.031678      3.585350
  H      -1.757679     -7.635622      5.471354
  H      -0.713495     -6.502213      4.602107
  H      -3.530272     -7.444719      3.845270
  H      -2.029893     -7.740504      2.919729
  H      -5.958721     -5.814332      1.697776
  H      -5.407299     -6.730880      3.105665
  H      -3.730235     -5.237727      1.035952
  H      -3.668979     -6.993179      1.376340
  H      -0.842298     -3.364510      1.505753
  H      -2.182765     -4.071576      0.592118
  H      -0.773031     -5.157346      3.060885
  H      -1.134826     -5.979967      1.519994
  C      -3.144064     -1.992781      1.871786
  C      -2.675353     -1.566798      0.583741
  C      -3.084676     -0.399288     -0.018236
  C      -2.608771     -0.172092     -1.424034
  O      -1.554799     -0.627775     -1.831889
  C      -3.993220      0.492420      0.641488
  C      -4.365504      1.808415      0.105376
  O      -3.852141      2.335322     -0.871722
  C      -4.449262      0.129539      1.891861
  C      -4.054486     -1.072445      2.526915
  C      -4.532426     -1.283891      3.824963
  O      -4.331876     -2.319287      4.536233
  C      -6.353352     -3.905255      3.271249
  C      -7.017320     -3.645542      4.481350
  C      -8.212013     -2.924096      4.550231
  C      -8.727859     -2.653149      5.918901
  O      -9.548399     -1.801224      6.207358
  C      -8.822679     -2.453441      3.365667
  C     -10.139876     -1.752734      3.314324
  O     -10.512150     -1.148610      2.320694
  C      -8.171742     -2.707965      2.158872
  C      -6.953001     -3.395075      2.074872
  C      -6.353925     -3.385372      0.722010
  O      -5.217328     -3.717046      0.417777
  C      -2.084129     -5.453931      6.803676
  C      -0.942454     -6.096454      7.367888
  C      -0.535167     -5.877048      8.671299
  C       0.686901     -6.624933      9.123568
  O       1.575943     -6.935141      8.349755
  C      -1.292580     -5.036679      9.543802
  C      -0.851049     -4.681338     10.901070
  O       0.263803     -4.904754     11.350189
  C      -2.461035     -4.478522      9.051365
  C      -2.857830     -4.645524      7.710964
  C      -4.129859     -4.175229      7.313557
  O      -4.553804     -4.164440      6.129474
  H      -1.991086     -2.182435      0.006142
  H      -3.299478      0.387788     -2.085844
  H      -5.176009      2.323348      0.677380
  H      -5.122481      0.800237      2.433637
  H      -5.135635     -0.498188      4.304782
  H      -6.574414     -4.022635      5.401259
  H      -8.256933     -3.289326      6.709254
  H     -10.781861     -1.840146      4.213327
  H      -8.634443     -2.330541      1.242775
  H      -7.048721     -2.983853     -0.053419
  H      -0.309525     -6.746469      6.767132
  H       0.720749     -6.899763     10.196894
  H      -1.620031     -4.145990     11.509692
  H      -3.085783     -3.865855      9.707821
  H      -4.835342     -3.841323      8.094268
  N      -1.871531     -3.128062      5.068879
  H      -1.818544     -2.108081      5.046512
  H      -1.042801     -3.509254      5.527378
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599109655801
  N      -2.724995     -3.149705      2.411515
  C      -1.733840     -3.912250      1.636332
  C      -1.490691     -5.251605      2.288540
  N      -2.775938     -5.736973      2.859154
  C      -3.810854     -5.945581      1.799629
  C      -5.168506     -5.819589      2.441600
  N      -5.165197     -4.630267      3.309290
  Mo     -3.401879     -4.102311      4.261206
  N      -2.441749     -5.613045      5.493698
  C      -1.797464     -6.751114      4.829020
  C      -2.578290     -7.021171      3.580913
  H      -1.818088     -7.638534      5.478228
  H      -0.737192     -6.545354      4.603822
  H      -3.571026     -7.414837      3.833784
  H      -2.072112     -7.738990      2.916303
  H      -5.942912     -5.761658      1.665994
  H      -5.406699     -6.700680      3.064011
  H      -3.707592     -5.167233      1.042350
  H      -3.657434     -6.932919      1.336804
  H      -0.782389     -3.359934      1.568520
  H      -2.092150     -4.056247      0.606000
  H      -0.765340     -5.167119      3.104580
  H      -1.106356     -5.978492      1.553651
  C      -3.111989     -1.990834      1.855271
  C      -2.618959     -1.567242      0.576370
  C      -3.040811     -0.415900     -0.049199
  C      -2.540689     -0.197527     -1.447133
  O      -1.467589     -0.632665     -1.828031
  C      -3.983752      0.462804      0.580028
  C      -4.375433      1.763805      0.020651
  O      -3.849166      2.297793     -0.945650
  C      -4.455218      0.106792      1.826753
  C      -4.048647     -1.078604      2.484233
  C      -4.537439     -1.278214      3.780420
  O      -4.330260     -2.297196      4.513113
  C      -6.362181     -3.892603      3.287089
  C      -7.028517     -3.674157      4.504287
  C      -8.233030     -2.972365      4.593186
  C      -8.753387     -2.747572      5.968363
  O      -9.583242     -1.914287      6.282978
  C      -8.851315     -2.478783      3.421745
  C     -10.180793     -1.800444      3.389757
  O     -10.562819     -1.168397      2.417439
  C      -8.198272     -2.690471      2.208049
  C      -6.971157     -3.359765      2.104697
  C      -6.373477     -3.312883      0.752975
  O      -5.240695     -3.645504      0.435882
  C      -2.086857     -5.444402      6.794645
  C      -0.956430     -6.103401      7.360901
  C      -0.543951     -5.884164      8.663440
  C       0.667400     -6.647092      9.115813
  O       1.529612     -7.010169      8.334266
  C      -1.289127     -5.028939      9.532734
  C      -0.843041     -4.671674     10.888491
  O       0.264832     -4.915408     11.344277
  C      -2.451059     -4.458378      9.039885
  C      -2.850920     -4.624265      7.700485
  C      -4.120371     -4.147612      7.302103
  O      -4.541987     -4.139059      6.117128
  H      -1.905728     -2.172978      0.023832
  H      -3.215593      0.367002     -2.120952
  H      -5.203051      2.269167      0.576803
  H      -5.150714      0.770936      2.348111
  H      -5.155352     -0.492621      4.241717
  H      -6.579503     -4.070342      5.412848
  H      -8.264319     -3.392214      6.741098
  H     -10.812032     -1.910899      4.293909
  H      -8.667578     -2.294337      1.303244
  H      -7.066160     -2.878806     -0.006954
  H      -0.334235     -6.765898      6.762503
  H       0.691188     -6.929775     10.187345
  H      -1.611632     -4.137695     11.498986
  H      -3.068220     -3.836327      9.694792
  H      -4.825813     -3.807248      8.079848
  N      -1.885746     -3.104902      5.088314
  H      -1.846758     -2.084322      5.085290
  H      -1.061826     -3.487303      5.553912
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.114957253857
  N      -2.702735     -3.139080      2.416306
  C      -1.689750     -3.898588      1.667434
  C      -1.477454     -5.245108      2.316058
  N      -2.780349     -5.713455      2.860940
  C      -3.804424     -5.895199      1.786494
  C      -5.167245     -5.784191      2.421227
  N      -5.169034     -4.612329      3.313991
  Mo     -3.403819     -4.081434      4.262026
  N      -2.451487     -5.602053      5.489544
  C      -1.838679     -6.760859      4.828145
  C      -2.618357     -7.006883      3.575196
  H      -1.891264     -7.647523      5.477004
  H      -0.771468     -6.588033      4.609778
  H      -3.620795     -7.379695      3.820476
  H      -2.124905     -7.732337      2.909306
  H      -5.934946     -5.709644      1.640590
  H      -5.413136     -6.677846      3.022304
  H      -3.696472     -5.097259      1.050341
  H      -3.645831     -6.869913      1.298858
  H      -0.734080     -3.350592      1.632678
  H      -2.015239     -4.034534      0.625047
  H      -0.767093     -5.174935      3.146395
  H      -1.089261     -5.974798      1.586169
  C      -3.087049     -1.986728      1.845519
  C      -2.569860     -1.563920      0.576041
  C      -2.995729     -0.424510     -0.068822
  C      -2.464963     -0.207772     -1.456107
  O      -1.382594     -0.641660     -1.811170
  C      -3.966584      0.443364      0.531128
  C      -4.368185      1.732393     -0.048627
  O      -3.833783      2.263817     -1.011856
  C      -4.455866      0.093131      1.772894
  C      -4.044324     -1.079534      2.449797
  C      -4.546708     -1.267623      3.743016
  O      -4.334396     -2.272559      4.492391
  C      -6.375697     -3.889009      3.305407
  C      -7.048660     -3.700883      4.523308
  C      -8.262792     -3.016570      4.620923
  C      -8.789394     -2.823225      5.998555
  O      -9.637790     -2.012896      6.323615
  C      -8.884085     -2.509668      3.456762
  C     -10.221991     -1.847613      3.432966
  O     -10.609181     -1.204777      2.469820
  C      -8.224023     -2.691134      2.241815
  C      -6.988252     -3.342891      2.130773
  C      -6.386441     -3.263923      0.782040
  O      -5.251915     -3.587019      0.461130
  C      -2.088103     -5.438376      6.788402
  C      -0.969381     -6.119819      7.351344
  C      -0.545592     -5.905424      8.650759
  C       0.651121     -6.693111      9.100427
  O       1.510598     -7.063462      8.319237
  C      -1.268174     -5.032564      9.521323
  C      -0.807892     -4.681887     10.874070
  O       0.300346     -4.940060     11.320820
  C      -2.421263     -4.439954      9.033797
  C      -2.832362     -4.601445      7.696837
  C      -4.097015     -4.104196      7.307337
  O      -4.529012     -4.092347      6.125972
  H      -1.831270     -2.160005      0.046548
  H      -3.139009      0.326356     -2.155361
  H      -5.217681      2.227718      0.483204
  H      -5.169820      0.752655      2.274909
  H      -5.179114     -0.482470      4.185308
  H      -6.596674     -4.105610      5.426387
  H      -8.297802     -3.478634      6.760645
  H     -10.856262     -1.985455      4.331220
  H      -8.694997     -2.284293      1.342557
  H      -7.079652     -2.819906      0.028224
  H      -0.364545     -6.797830      6.752222
  H       0.685667     -6.954151     10.177257
  H      -1.557910     -4.120930     11.483580
  H      -3.022486     -3.804895      9.691129
  H      -4.789857     -3.750570      8.090609
  N      -1.909129     -3.075655      5.118581
  H      -1.891739     -2.054866      5.144780
  H      -1.085411     -3.454272      5.587273
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.597555102246
  N      -2.688341     -3.131086      2.430060
  C      -1.664253     -3.884357      1.695194
  C      -1.476778     -5.240107      2.329580
  N      -2.787505     -5.698118      2.868658
  C      -3.813859     -5.871792      1.795268
  C      -5.180524     -5.768526      2.432416
  N      -5.179894     -4.603316      3.333983
  Mo     -3.406561     -4.061526      4.275551
  N      -2.448357     -5.595681      5.487588
  C      -1.859998     -6.768016      4.824793
  C      -2.642232     -6.999068      3.576170
  H      -1.936118     -7.657659      5.469265
  H      -0.790038     -6.615548      4.609573
  H      -3.645673     -7.364253      3.826301
  H      -2.158960     -7.727198      2.905990
  H      -5.944030     -5.685409      1.648210
  H      -5.437459     -6.666831      3.021911
  H      -3.717326     -5.066846      1.064569
  H      -3.648922     -6.838160      1.292757
  H      -0.705604     -3.341951      1.676699
  H      -1.974633     -4.011731      0.646157
  H      -0.773702     -5.184480      3.167378
  H      -1.091413     -5.972885      1.602594
  C      -3.070131     -1.982319      1.854296
  C      -2.544914     -1.558540      0.586334
  C      -2.970731     -0.422854     -0.066810
  C      -2.425525     -0.199509     -1.451630
  O      -1.365963     -0.684546     -1.811001
  C      -3.950172      0.439141      0.523126
  C      -4.356573      1.724439     -0.061842
  O      -3.825789      2.248325     -1.031163
  C      -4.444240      0.093790      1.765002
  C      -4.031016     -1.074660      2.450815
  C      -4.542941     -1.251263      3.743029
  O      -4.331519     -2.245214      4.504166
  C      -6.393473     -3.890115      3.316102
  C      -7.086213     -3.707755      4.522303
  C      -8.304438     -3.028309      4.610476
  C      -8.839456     -2.840619      5.985596
  O      -9.716367     -2.055183      6.297075
  C      -8.915355     -2.517402      3.442023
  C     -10.250827     -1.851103      3.408140
  O     -10.627795     -1.217494      2.434806
  C      -8.238865     -2.698930      2.235757
  C      -6.999959     -3.346943      2.136615
  C      -6.391022     -3.266080      0.791092
  O      -5.264771     -3.615579      0.471521
  C      -2.074339     -5.435317      6.781218
  C      -0.961193     -6.131519      7.337003
  C      -0.529143     -5.927217      8.633680
  C       0.657019     -6.735703      9.081500
  O       1.543291     -7.057730      8.308989
  C      -1.235918     -5.050190      9.510669
  C      -0.764297     -4.716530     10.863669
  O       0.356570     -4.963706     11.284114
  C      -2.386407     -4.441973      9.034871
  C      -2.808747     -4.594613      7.698909
  C      -4.076418     -4.090726      7.325749
  O      -4.522984     -4.071197      6.149648
  H      -1.794040     -2.149562      0.066968
  H      -3.117440      0.283621     -2.171470
  H      -5.220348      2.212545      0.453763
  H      -5.164312      0.753021      2.258914
  H      -5.185408     -0.461664      4.162992
  H      -6.641531     -4.110265      5.429638
  H      -8.376243     -3.518952      6.745505
  H     -10.901282     -1.997836      4.293330
  H      -8.699084     -2.292128      1.330528
  H      -7.073317     -2.812241      0.032875
  H      -0.369399     -6.818168      6.732976
  H       0.727447     -6.939841     10.169229
  H      -1.485879     -4.113328     11.467478
  H      -2.976665     -3.806547      9.702076
  H      -4.757693     -3.746617      8.123983
  N      -1.922947     -3.042325      5.141015
  H      -1.922491     -2.021450      5.182678
  H      -1.089065     -3.411526      5.608031
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599521517612
  N      -2.691205     -3.138914      2.412999
  C      -1.673912     -3.897596      1.671239
  C      -1.470921     -5.247707      2.316292
  N      -2.777237     -5.709759      2.856381
  C      -3.798767     -5.885092      1.779359
  C      -5.164225     -5.775421      2.410888
  N      -5.166856     -4.608374      3.310506
  Mo     -3.399023     -4.073948      4.256343
  N      -2.444748     -5.593582      5.482569
  C      -1.843782     -6.761665      4.827146
  C      -2.622673     -7.003599      3.571118
  H      -1.911666     -7.645934      5.477865
  H      -0.773638     -6.601122      4.614382
  H      -3.626717     -7.371853      3.815384
  H      -2.131950     -7.731331      2.905850
  H      -5.927707     -5.694109      1.626707
  H      -5.417536     -6.672225      3.004146
  H      -3.691934     -5.082140      1.047288
  H      -3.638437     -6.855849      1.284660
  H      -0.717096     -3.351520      1.644571
  H      -1.994081     -4.031093      0.626265
  H      -0.764360     -5.183896      3.150702
  H      -1.084641     -5.979705      1.588122
  C      -3.078366     -1.989213      1.839238
  C      -2.557253     -1.565946      0.571665
  C      -2.986592     -0.431779     -0.079143
  C      -2.448499     -0.216004     -1.464666
  O      -1.356865     -0.635430     -1.807811
  C      -3.965003      0.431697      0.512985
  C      -4.372747      1.716967     -0.071267
  O      -3.838543      2.249059     -1.034151
  C      -4.457907      0.082970      1.753903
  C      -4.042568     -1.085110      2.437265
  C      -4.551897     -1.268572      3.729007
  O      -4.336207     -2.265005      4.487842
  C      -6.375812     -3.891812      3.310321
  C      -7.044569     -3.713941      4.531560
  C      -8.258738     -3.031166      4.640880
  C      -8.778518     -2.852278      6.023225
  O      -9.628960     -2.048305      6.358748
  C      -8.883770     -2.512493      3.483448
  C     -10.219606     -1.846161      3.470865
  O     -10.610349     -1.201375      2.510440
  C      -8.226062     -2.682775      2.265242
  C      -6.991466     -3.334738      2.143057
  C      -6.395077     -3.246434      0.791769
  O      -5.264438     -3.575300      0.462013
  C      -2.085678     -5.429729      6.782285
  C      -0.970641     -6.112715      7.349960
  C      -0.552452     -5.900643      8.651308
  C       0.640751     -6.692479      9.106302
  O       1.490624     -7.082752      8.324179
  C      -1.277854     -5.027575      9.519262
  C      -0.825148     -4.676330     10.874899
  O       0.281769     -4.930739     11.327074
  C      -2.429680     -4.435413      9.027520
  C      -2.835464     -4.596168      7.688645
  C      -4.101904     -4.106260      7.296830
  O      -4.532324     -4.094400      6.115261
  H      -1.810351     -2.157304      0.048492
  H      -3.111634      0.330101     -2.164932
  H      -5.229259      2.207158      0.453929
  H      -5.177880      0.740357      2.249915
  H      -5.191757     -0.482310      4.158607
  H      -6.587435     -4.125907      5.429883
  H      -8.286681     -3.517623      6.776121
  H     -10.854052     -1.994126      4.367186
  H      -8.698873     -2.267069      1.371059
  H      -7.082456     -2.777287      0.048076
  H      -0.364931     -6.791922      6.753098
  H       0.663688     -6.967774     10.179555
  H      -1.578879     -4.116078     11.480366
  H      -3.033898     -3.802419      9.683897
  H      -4.796715     -3.759027      8.081059
  N      -1.910647     -3.060679      5.116718
  H      -1.902674     -2.040134      5.151395
  H      -1.077143     -3.436129      5.581858
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599418370908
  N      -2.686803     -3.139385      2.407720
  C      -1.661820     -3.897762      1.676255
  C      -1.469978     -5.250530      2.320206
  N      -2.780899     -5.706816      2.854458
  C      -3.800625     -5.877697      1.775378
  C      -5.167138     -5.770918      2.404681
  N      -5.171704     -4.607163      3.308414
  Mo     -3.401344     -4.067593      4.250007
  N      -2.445323     -5.585011      5.474982
  C      -1.856791     -6.763336      4.826163
  C      -2.635599     -7.001144      3.569978
  H      -1.937291     -7.643314      5.481248
  H      -0.784482     -6.617272      4.614389
  H      -3.641702     -7.363739      3.813730
  H      -2.148368     -7.732343      2.905892
  H      -5.927843     -5.686197      1.618298
  H      -5.423815     -6.669993      2.993101
  H      -3.695055     -5.070877      1.047808
  H      -3.638922     -6.845677      1.275519
  H      -0.703571     -3.353708      1.662896
  H      -1.969025     -4.028369      0.627197
  H      -0.767046     -5.191801      3.157919
  H      -1.084105     -5.983796      1.593085
  C      -3.069876     -1.989779      1.830048
  C      -2.532300     -1.561500      0.570727
  C      -2.956671     -0.426771     -0.083755
  C      -2.394508     -0.199850     -1.458382
  O      -1.305776     -0.634561     -1.792985
  C      -3.948711      0.429805      0.496061
  C      -4.355465      1.714418     -0.090644
  O      -3.798825      2.261611     -1.032143
  C      -4.455005      0.077657      1.730730
  C      -4.041949     -1.088238      2.418978
  C      -4.560747     -1.269684      3.707557
  O      -4.343344     -2.259197      4.475078
  C      -6.385379     -3.897930      3.315630
  C      -7.053944     -3.733620      4.539151
  C      -8.270173     -3.056060      4.656599
  C      -8.789203     -2.893189      6.041088
  O      -9.630679     -2.084862      6.388479
  C      -8.898138     -2.527784      3.505098
  C     -10.235262     -1.863979      3.500775
  O     -10.622125     -1.196526      2.554312
  C      -8.242640     -2.686588      2.284408
  C      -7.007235     -3.335385      2.153893
  C      -6.417637     -3.241281      0.800856
  O      -5.297547     -3.591946      0.459133
  C      -2.085756     -5.420954      6.774801
  C      -0.973814     -6.108091      7.342966
  C      -0.554257     -5.895502      8.643848
  C       0.635445     -6.691043      9.100486
  O       1.496224     -7.067550      8.323624
  C      -1.275919     -5.018378      9.510375
  C      -0.820492     -4.667274     10.865066
  O       0.275218     -4.951979     11.326229
  C      -2.426437     -4.423424      9.019078
  C      -2.833470     -4.584443      7.680591
  C      -4.101451     -4.096547      7.289893
  O      -4.533261     -4.087142      6.108870
  H      -1.772282     -2.146540      0.059177
  H      -3.057795      0.326278     -2.173492
  H      -5.209501      2.207338      0.436115
  H      -5.182925      0.732108      2.218988
  H      -5.208445     -0.484525      4.127417
  H      -6.594624     -4.152446      5.432565
  H      -8.280855     -3.551613      6.789154
  H     -10.859818     -2.005146      4.405129
  H      -8.718549     -2.264975      1.394585
  H      -7.105537     -2.762331      0.063936
  H      -0.371715     -6.791414      6.746906
  H       0.674782     -6.935456     10.180870
  H      -1.581154     -4.127485     11.480388
  H      -3.028727     -3.788637      9.675582
  H      -4.796222     -3.750917      8.074987
  N      -1.921544     -3.047904      5.115705
  H      -1.927314     -2.028028      5.167280
  H      -1.079914     -3.419253      5.565893
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599688632451
  N      -2.687024     -3.141705      2.406844
  C      -1.660359     -3.900279      1.678728
  C      -1.474367     -5.254730      2.320719
  N      -2.786441     -5.707333      2.855822
  C      -3.807365     -5.878061      1.778120
  C      -5.173704     -5.770992      2.407726
  N      -5.176331     -4.608225      3.312422
  Mo     -3.403642     -4.064162      4.250451
  N      -2.445240     -5.582049      5.473360
  C      -1.864449     -6.765602      4.826856
  C      -2.644519     -7.001640      3.572432
  H      -1.951415     -7.643907      5.483664
  H      -0.791324     -6.626887      4.614790
  H      -3.650975     -7.361736      3.818098
  H      -2.159933     -7.734710      2.908494
  H      -5.933337     -5.683749      1.620648
  H      -5.433770     -6.670302      2.994327
  H      -3.704289     -5.071035      1.050666
  H      -3.645209     -6.845347      1.276959
  H      -0.701024     -3.358196      1.670097
  H      -1.963796     -4.028567      0.628276
  H      -0.771442     -5.199437      3.158693
  H      -1.091122     -5.989292      1.593671
  C      -3.066384     -1.991317      1.828797
  C      -2.521199     -1.561206      0.573024
  C      -2.940014     -0.424163     -0.081568
  C      -2.365423     -0.190283     -1.450508
  O      -1.269555     -0.614986     -1.774762
  C      -3.935680      0.430950      0.493549
  C      -4.337470      1.717300     -0.092720
  O      -3.786370      2.256334     -1.042153
  C      -4.449167      0.077306      1.724891
  C      -4.039378     -1.089063      2.414662
  C      -4.562932     -1.268682      3.701710
  O      -4.346017     -2.255091      4.473187
  C      -6.391679     -3.901117      3.320619
  C      -7.065858     -3.745297      4.542159
  C      -8.282832     -3.069052      4.659952
  C      -8.805843     -2.915583      6.043944
  O      -9.662640     -2.123053      6.390421
  C      -8.906470     -2.532110      3.510104
  C     -10.241629     -1.864466      3.506297
  O     -10.629794     -1.203202      2.556005
  C      -8.246743     -2.684104      2.290945
  C      -7.011231     -3.332766      2.160251
  C      -6.419201     -3.231728      0.809039
  O      -5.301280     -3.587613      0.466244
  C      -2.082991     -5.416918      6.772015
  C      -0.972206     -6.106909      7.338807
  C      -0.549639     -5.894291      8.638508
  C       0.637926     -6.693629      9.094388
  O       1.491795     -7.080396      8.315070
  C      -1.267104     -5.014553      9.505536
  C      -0.808754     -4.665692     10.859709
  O       0.299142     -4.924538     11.306655
  C      -2.417117     -4.416633      9.016306
  C      -2.827677     -4.578018      7.678778
  C      -4.097372     -4.090445      7.291867
  O      -4.533240     -4.081730      6.112393
  H      -1.756711     -2.144763      0.066114
  H      -3.020613      0.343165     -2.167830
  H      -5.207385      2.200965      0.416356
  H      -5.179283      0.731695      2.209974
  H      -5.214442     -0.483433      4.115523
  H      -6.610153     -4.169990      5.434138
  H      -8.314146     -3.593021      6.786142
  H     -10.874969     -2.020347      4.402104
  H      -8.718929     -2.256255      1.402053
  H      -7.101536     -2.740197      0.075263
  H      -0.373769     -6.793300      6.742254
  H       0.676068     -6.940551     10.174277
  H      -1.553948     -4.093212     11.464323
  H      -3.016545     -3.780488      9.674181
  H      -4.789690     -3.746559      8.080095
  N      -1.926055     -3.041154      5.115456
  H      -1.937460     -2.021559      5.173608
  H      -1.079836     -3.409260      5.557011
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599738914705
  N      -2.692458     -3.144668      2.404345
  C      -1.670064     -3.904215      1.671489
  C      -1.479231     -5.257662      2.313920
  N      -2.788550     -5.712005      2.853401
  C      -3.809717     -5.886038      1.776531
  C      -5.175731     -5.776729      2.405923
  N      -5.176110     -4.613631      3.310209
  Mo     -3.405178     -4.067824      4.248846
  N      -2.445473     -5.584235      5.473974
  C      -1.861796     -6.765469      4.826681
  C      -2.641737     -7.004573      3.572102
  H      -1.945720     -7.644412      5.483043
  H      -0.788876     -6.622841      4.615137
  H      -3.647520     -7.366793      3.817908
  H      -2.155265     -7.736749      2.908579
  H      -5.935762     -5.687763      1.619270
  H      -5.436689     -6.675432      2.993078
  H      -3.705269     -5.081359      1.046163
  H      -3.647714     -6.855176      1.279105
  H      -0.710956     -3.361794      1.658282
  H      -1.980229     -4.032269      0.622918
  H      -0.773470     -5.201130      3.149677
  H      -1.097960     -5.992204      1.585811
  C      -3.069534     -1.991851      1.830826
  C      -2.526608     -1.562571      0.574076
  C      -2.941544     -0.422874     -0.077206
  C      -2.368104     -0.190477     -1.446619
  O      -1.270194     -0.611173     -1.767958
  C      -3.932438      0.435737      0.501096
  C      -4.331187      1.724328     -0.082192
  O      -3.778414      2.264784     -1.029820
  C      -4.446285      0.080863      1.731954
  C      -4.039949     -1.088457      2.419042
  C      -4.564363     -1.270380      3.705279
  O      -4.348881     -2.259223      4.474243
  C      -6.390400     -3.905076      3.319768
  C      -7.064020     -3.749945      4.541433
  C      -8.280028     -3.071629      4.659556
  C      -8.803189     -2.919707      6.043826
  O      -9.657059     -2.124674      6.391770
  C      -8.902390     -2.532580      3.509985
  C     -10.236391     -1.862384      3.505937
  O     -10.622223     -1.199614      2.555734
  C      -8.242113     -2.683624      2.290858
  C      -7.007350     -3.333736      2.160063
  C      -6.413961     -3.232392      0.808877
  O      -5.293398     -3.583155      0.468428
  C      -2.084408     -5.416227      6.772434
  C      -0.972506     -6.103454      7.340780
  C      -0.550384     -5.887628      8.640003
  C       0.638163     -6.685165      9.097387
  O       1.488861     -7.077172      8.317304
  C      -1.268691     -5.006460      9.505185
  C      -0.810741     -4.652329     10.858181
  O       0.295935     -4.911599     11.307881
  C      -2.419447     -4.411341      9.014169
  C      -2.829734     -4.576283      7.676990
  C      -4.099969     -4.090725      7.289599
  O      -4.537450     -4.084962      6.110789
  H      -1.767511     -2.149493      0.063105
  H      -3.020826      0.347560     -2.162650
  H      -5.196902      2.210940      0.431186
  H      -5.174499      0.736274      2.218527
  H      -5.216135     -0.486064      4.120402
  H      -6.609160     -4.176313      5.433485
  H      -8.311949     -3.598218      6.785205
  H     -10.871221     -2.017920      4.400650
  H      -8.713257     -2.254387      1.402123
  H      -7.095983     -2.741943      0.074141
  H      -0.372789     -6.789844      6.745701
  H       0.672378     -6.936976     10.176096
  H      -1.559498     -4.085055     11.463286
  H      -3.019352     -3.773863      9.670271
  H      -4.791416     -3.745063      8.077774
  N      -1.924122     -3.045394      5.109588
  H      -1.927714     -2.025126      5.154675
  H      -1.080678     -3.413941      5.557408
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599671157224
  N      -2.675903     -3.140566      2.401064
  C      -1.635092     -3.900801      1.694440
  C      -1.472498     -5.259038      2.336072
  N      -2.797767     -5.694127      2.850500
  C      -3.804818     -5.841534      1.757482
  C      -5.176080     -5.744833      2.376752
  N      -5.180199     -4.601923      3.308280
  Mo     -3.409794     -4.050136      4.241225
  N      -2.458560     -5.570876      5.466350
  C      -1.907260     -6.772390      4.826044
  C      -2.685924     -6.991556      3.565587
  H      -2.021771     -7.645504      5.485473
  H      -0.829069     -6.663820      4.621092
  H      -3.701571     -7.331227      3.802916
  H      -2.211804     -7.732648      2.902915
  H      -5.928586     -5.634673      1.585689
  H      -5.445909     -6.655978      2.940256
  H      -3.691012     -5.018493      1.048771
  H      -3.638031     -6.798684      1.238618
  H      -0.673079     -3.363507      1.714375
  H      -1.913688     -4.021354      0.636270
  H      -0.780408     -5.215555      3.183925
  H      -1.089613     -5.997043      1.612133
  C      -3.044458     -1.990589      1.816275
  C      -2.472768     -1.561025      0.573349
  C      -2.884958     -0.430932     -0.095532
  C      -2.274698     -0.199060     -1.448064
  O      -1.158258     -0.597996     -1.729247
  C      -3.902892      0.417595      0.449510
  C      -4.305782      1.694973     -0.154928
  O      -3.737517      2.236189     -1.092895
  C      -4.441238      0.065511      1.670764
  C      -4.036112     -1.092650      2.376712
  C      -4.579238     -1.266209      3.656560
  O      -4.360302     -2.240926      4.442472
  C      -6.403338     -3.908390      3.340506
  C      -7.080255     -3.798591      4.564580
  C      -8.304930     -3.138639      4.699091
  C      -8.835100     -3.036537      6.085449
  O      -9.698982     -2.262726      6.455545
  C      -8.930170     -2.572190      3.564474
  C     -10.272186     -1.917886      3.576056
  O     -10.662390     -1.229825      2.645833
  C      -8.265010     -2.677218      2.343046
  C      -7.022864     -3.309442      2.196475
  C      -6.425705     -3.163997      0.850265
  O      -5.302242     -3.499351      0.502243
  C      -2.091187     -5.403636      6.763500
  C      -0.991303     -6.109904      7.331857
  C      -0.557838     -5.892545      8.627235
  C       0.616706     -6.710482      9.084105
  O       1.450814     -7.131827      8.301347
  C      -1.253864     -4.990028      9.489129
  C      -0.782158     -4.632856     10.836707
  O       0.319796     -4.912855     11.285529
  C      -2.395698     -4.377202      8.999315
  C      -2.816490     -4.544117      7.665643
  C      -4.082358     -4.041446      7.284250
  O      -4.530465     -4.038209      6.109484
  H      -1.691007     -2.138984      0.087363
  H      -2.913883      0.322893     -2.187779
  H      -5.189839      2.173636      0.334164
  H      -5.188699      0.715423      2.135040
  H      -5.247840     -0.485872      4.052054
  H      -6.622366     -4.245190      5.445264
  H      -8.333827     -3.727945      6.807919
  H     -10.907898     -2.108015      4.463350
  H      -8.738685     -2.226370      1.466480
  H      -7.108094     -2.653934      0.129345
  H      -0.408695     -6.812916      6.739435
  H       0.651335     -6.954539     10.164482
  H      -1.519378     -4.051019     11.442168
  H      -2.980126     -3.723661      9.653543
  H      -4.761379     -3.678072      8.075209
  N      -1.950558     -3.020033      5.129565
  H      -1.974683     -2.001756      5.201391
  H      -1.103004     -3.385314      5.575161
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599800593233
  N      -2.699569     -3.163215      2.386492
  C      -1.672957     -3.928983      1.664750
  C      -1.499099     -5.285517      2.306390
  N      -2.812891     -5.725582      2.844031
  C      -3.828572     -5.896765      1.762865
  C      -5.198345     -5.784673      2.382608
  N      -5.191366     -4.633297      3.301063
  Mo     -3.420826     -4.064944      4.229567
  N      -2.454314     -5.570648      5.457808
  C      -1.892857     -6.770491      4.826428
  C      -2.677375     -7.012143      3.574419
  H      -1.995278     -7.638016      5.495392
  H      -0.816842     -6.652109      4.614420
  H      -3.686421     -7.363478      3.823071
  H      -2.197071     -7.753777      2.916656
  H      -5.949273     -5.673099      1.589602
  H      -5.477713     -6.688525      2.953575
  H      -3.718695     -5.089375      1.035546
  H      -3.663960     -6.864806      1.263922
  H      -0.709079     -3.394827      1.671333
  H      -1.970800     -4.047966      0.611804
  H      -0.792810     -5.239843      3.142520
  H      -1.127362     -6.024076      1.577180
  C      -3.050625     -1.998469      1.819540
  C      -2.472346     -1.561351      0.581126
  C      -2.862565     -0.413146     -0.070475
  C      -2.240568     -0.163879     -1.415246
  O      -1.126105     -0.570455     -1.695303
  C      -3.869447      0.441777      0.485249
  C      -4.252870      1.732721     -0.102154
  O      -3.671738      2.280214     -1.028622
  C      -4.418881      0.077870      1.697840
  C      -4.032517     -1.095824      2.389539
  C      -4.589162     -1.280444      3.661623
  O      -4.379580     -2.260469      4.444775
  C      -6.411481     -3.933217      3.335137
  C      -7.097281     -3.841649      4.555642
  C      -8.312755     -3.166021      4.696956
  C      -8.851260     -3.090099      6.081893
  O      -9.702195     -2.309094      6.466684
  C      -8.919367     -2.562370      3.571493
  C     -10.246921     -1.879019      3.589523
  O     -10.615698     -1.163210      2.671424
  C      -8.249262     -2.655672      2.351973
  C      -7.017905     -3.307616      2.198768
  C      -6.419813     -3.163380      0.853544
  O      -5.313943     -3.541427      0.494819
  C      -2.090937     -5.389545      6.754291
  C      -0.982307     -6.078314      7.326448
  C      -0.550570     -5.845519      8.619819
  C       0.635250     -6.644300      9.082023
  O       1.471538     -7.064182      8.300831
  C      -1.258036     -4.945923      9.475150
  C      -0.789417     -4.571873     10.819166
  O       0.314469     -4.839738     11.270749
  C      -2.409960     -4.353957      8.982470
  C      -2.829320     -4.536181      7.650562
  C      -4.107625     -4.063893      7.268612
  O      -4.558791     -4.076178      6.095546
  H      -1.700932     -2.146171      0.087218
  H      -2.870200      0.376008     -2.150622
  H      -5.127828      2.219908      0.394917
  H      -5.161679      0.729898      2.166738
  H      -5.263311     -0.502750      4.052772
  H      -6.653567     -4.315687      5.429317
  H      -8.363907     -3.805583      6.790308
  H     -10.889356     -2.066105      4.472597
  H      -8.710183     -2.180675      1.481301
  H      -7.084967     -2.618557      0.142086
  H      -0.392388     -6.778780      6.737924
  H       0.676504     -6.874214     10.165334
  H      -1.536873     -4.002882     11.424406
  H      -3.003635     -3.705662      9.633726
  H      -4.792370     -3.715428      8.061576
  N      -1.949869     -3.028166      5.088437
  H      -1.971580     -2.009154      5.151940
  H      -1.102896     -3.388968      5.534188
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599851396963
  N      -2.698259     -3.159772      2.387195
  C      -1.672884     -3.924829      1.663661
  C      -1.497602     -5.281154      2.304954
  N      -2.810815     -5.723032      2.843388
  C      -3.827448     -5.895673      1.763105
  C      -5.196648     -5.784689      2.384775
  N      -5.190832     -4.631569      3.301031
  Mo     -3.420858     -4.064576      4.229610
  N      -2.456076     -5.571221      5.458554
  C      -1.892044     -6.769156      4.825093
  C      -2.675451     -7.010486      3.572798
  H      -1.991796     -7.638479      5.492108
  H      -0.816622     -6.647450      4.613057
  H      -3.684438     -7.361898      3.821302
  H      -2.195222     -7.751899      2.914857
  H      -5.949264     -5.677018      1.593042
  H      -5.472228     -6.687930      2.958265
  H      -3.719051     -5.089305      1.034809
  H      -3.662693     -6.864017      1.264945
  H      -0.709512     -3.389918      1.666905
  H      -1.972651     -4.044665      0.611084
  H      -0.791428     -5.233500      3.140897
  H      -1.124407     -6.019327      1.576240
  C      -3.050024     -1.996018      1.819654
  C      -2.473411     -1.559543      0.580393
  C      -2.862919     -0.410399     -0.070137
  C      -2.247050     -0.164874     -1.418720
  O      -1.137224     -0.578869     -1.706046
  C      -3.864506      0.448096      0.489744
  C      -4.243569      1.742449     -0.093381
  O      -3.665484      2.287770     -1.022981
  C      -4.411470      0.085192      1.703787
  C      -4.027071     -1.090446      2.393097
  C      -4.582329     -1.275410      3.665777
  O      -4.375941     -2.258587      4.445155
  C      -6.412517     -3.934269      3.334435
  C      -7.093961     -3.834562      4.556559
  C      -8.309855     -3.159422      4.697211
  C      -8.842343     -3.071820      6.083741
  O      -9.696138     -2.291689      6.463822
  C      -8.921707     -2.565712      3.569294
  C     -10.250680     -1.885192      3.587129
  O     -10.625683     -1.180275      2.663286
  C      -8.256019     -2.667910      2.347939
  C      -7.024174     -3.318940      2.195603
  C      -6.431933     -3.186681      0.846450
  O      -5.326292     -3.564866      0.487548
  C      -2.092556     -5.391641      6.755067
  C      -0.983676     -6.080298      7.327164
  C      -0.553500     -5.849934      8.621317
  C       0.631682     -6.649721      9.083879
  O       1.473044     -7.062491      8.304409
  C      -1.262021     -4.952544      9.477805
  C      -0.795247     -4.582107     10.823394
  O       0.311946     -4.841743     11.271522
  C      -2.413212     -4.359203      8.985184
  C      -2.831501     -4.539220      7.652494
  C      -4.107669     -4.062848      7.269484
  O      -4.557410     -4.073497      6.095756
  H      -1.704186     -2.146034      0.084451
  H      -2.879023      0.374794     -2.151893
  H      -5.119623      2.228874      0.402363
  H      -5.149047      0.740257      2.176536
  H      -5.251666     -0.495515      4.060836
  H      -6.646067     -4.300806      5.432119
  H      -8.356221     -3.785066      6.795155
  H     -10.891246     -2.070828      4.471832
  H      -8.721367     -2.201316      1.475148
  H      -7.100554     -2.649239      0.132611
  H      -0.392548     -6.779371      6.738276
  H       0.673458     -6.879327     10.167238
  H      -1.539092     -4.004637     11.424924
  H      -3.007323     -3.711961      9.636995
  H      -4.792456     -3.712573      8.061612
  N      -1.950044     -3.027143      5.090130
  H      -1.964351     -2.007147      5.139522
  H      -1.100498     -3.387130      5.530655
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599880241644
  N      -2.697345     -3.161968      2.383428
  C      -1.669390     -3.928692      1.664832
  C      -1.500482     -5.285847      2.306438
  N      -2.816554     -5.722983      2.841492
  C      -3.831201     -5.892649      1.758890
  C      -5.201278     -5.783311      2.378787
  N      -5.194488     -4.634358      3.300213
  Mo     -3.424909     -4.061952      4.224893
  N      -2.461381     -5.566869      5.455427
  C      -1.903711     -6.769648      4.825147
  C      -2.687999     -7.009842      3.573009
  H      -2.007959     -7.636592      5.494554
  H      -0.827678     -6.654423      4.612786
  H      -3.698775     -7.355918      3.821557
  H      -2.210952     -7.754839      2.916766
  H      -5.952240     -5.670314      1.586238
  H      -5.479312     -6.689010      2.947235
  H      -3.721377     -5.083967      1.033366
  H      -3.665463     -6.859570      1.258220
  H      -0.704878     -3.395890      1.674054
  H      -1.963344     -4.046778      0.610501
  H      -0.796127     -5.240405      3.143991
  H      -1.127844     -6.025243      1.578632
  C      -3.042736     -1.996497      1.815114
  C      -2.457064     -1.559470      0.580311
  C      -2.841533     -0.409651     -0.072184
  C      -2.215992     -0.163136     -1.416041
  O      -1.103665     -0.575825     -1.695552
  C      -3.846592      0.448893      0.481103
  C      -4.220667      1.743325     -0.104836
  O      -3.636478      2.287150     -1.031514
  C      -4.401849      0.085876      1.691294
  C      -4.022531     -1.090123      2.382765
  C      -4.586188     -1.274919      3.651801
  O      -4.383269     -2.256765      4.433820
  C      -6.418595     -3.940568      3.340246
  C      -7.104145     -3.860415      4.561151
  C      -8.321096     -3.188157      4.707660
  C      -8.858868     -3.122114      6.093392
  O      -9.714674     -2.348604      6.482298
  C      -8.928789     -2.577197      3.586853
  C     -10.257791     -1.896651      3.610565
  O     -10.629354     -1.177370      2.696490
  C      -8.259469     -2.661284      2.366062
  C      -7.027306     -3.310297      2.208193
  C      -6.432574     -3.163688      0.861473
  O      -5.329675     -3.545411      0.498089
  C      -2.095375     -5.385139      6.751083
  C      -0.988186     -6.076269      7.323357
  C      -0.554426     -5.843064      8.615871
  C       0.628668     -6.645665      9.078711
  O       1.466115     -7.065765      8.298892
  C      -1.257937     -4.940124      9.470671
  C      -0.787144     -4.566584     10.814020
  O       0.320222     -4.827955     11.260761
  C      -2.408184     -4.344625      8.978441
  C      -2.829935     -4.527670      7.647289
  C      -4.105955     -4.049122      7.265923
  O      -4.559384     -4.063102      6.093743
  H      -1.684301     -2.145712      0.089687
  H      -2.843025      0.376567     -2.153551
  H      -5.099159      2.231060      0.385323
  H      -5.142048      0.741239      2.159540
  H      -5.259527     -0.495866      4.041749
  H      -6.659187     -4.339610      5.431168
  H      -8.375331     -3.846485      6.795283
  H     -10.901557     -2.095954      4.489981
  H      -8.722370     -2.182316      1.498681
  H      -7.097594     -2.613324      0.154079
  H      -0.400955     -6.779740      6.735765
  H       0.671513     -6.871994     10.162737
  H      -1.527610     -3.983907     11.414735
  H      -2.998940     -3.693400      9.629363
  H      -4.787317     -3.693826      8.058821
  N      -1.958760     -3.020538      5.088689
  H      -1.980222     -2.001204      5.146950
  H      -1.109002     -3.378896      5.530254
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.599947782496
  N      -2.697446     -3.171480      2.365464
  C      -1.665909     -3.945742      1.658721
  C      -1.513774     -5.304085      2.302736
  N      -2.836361     -5.726801      2.831104
  C      -3.845282     -5.891641      1.742433
  C      -5.218253     -5.785113      2.356598
  N      -5.206706     -4.648500      3.292679
  Mo     -3.440573     -4.055437      4.203266
  N      -2.480045     -5.550678      5.442092
  C      -1.939241     -6.767881      4.823957
  C      -2.725722     -7.009216      3.572830
  H      -2.055027     -7.626437      5.502200
  H      -0.861751     -6.670282      4.610545
  H      -3.741153     -7.340094      3.822720
  H      -2.257245     -7.766081      2.923941
  H      -5.963819     -5.654578      1.561425
  H      -5.505131     -6.697627      2.909705
  H      -3.730930     -5.078577      1.022214
  H      -3.676442     -6.856051      1.237805
  H      -0.697626     -3.420248      1.681236
  H      -1.947225     -4.059652      0.600541
  H      -0.812873     -5.263505      3.143316
  H      -1.144176     -6.047880      1.577773
  C      -3.017772     -1.997935      1.798187
  C      -2.403017     -1.560161      0.578081
  C      -2.764505     -0.404037     -0.076658
  C      -2.109485     -0.156988     -1.405893
  O      -0.993590     -0.574289     -1.663269
  C      -3.773450      0.460410      0.459665
  C      -4.123232      1.760049     -0.129265
  O      -3.515814      2.300286     -1.043073
  C      -4.356908      0.096421      1.656056
  C      -4.001080     -1.085371      2.350109
  C      -4.595356     -1.271771      3.604931
  O      -4.410138     -2.253143      4.392030
  C      -6.439527     -3.968881      3.359161
  C      -7.135092     -3.956940      4.575554
  C      -8.353593     -3.292308      4.747019
  C      -8.904695     -3.301092      6.129213
  O      -9.762118     -2.547817      6.552441
  C      -8.948746     -2.619265      3.655792
  C     -10.275667     -1.935093      3.705373
  O     -10.635787     -1.164774      2.829272
  C      -8.271215     -2.641358      2.436585
  C      -7.040330     -3.286230      2.254884
  C      -6.442508     -3.096656      0.914312
  O      -5.354204     -3.498467      0.529743
  C      -2.108670     -5.359910      6.735264
  C      -1.006016     -6.055185      7.310726
  C      -0.563749     -5.810533      8.598434
  C       0.613919     -6.618294      9.065363
  O       1.441872     -7.059466      8.286941
  C      -1.255033     -4.891025      9.445420
  C      -0.774976     -4.505259     10.782027
  O       0.332004     -4.770495     11.227516
  C      -2.402927     -4.292118      8.951666
  C      -2.833049     -4.487453      7.625068
  C      -4.109312     -4.005728      7.246219
  O      -4.573369     -4.033527      6.078777
  H      -1.624584     -2.150053      0.101243
  H      -2.718237      0.387695     -2.155142
  H      -5.006139      2.255264      0.345282
  H      -5.101048      0.755764      2.112329
  H      -5.279439     -0.494189      3.978958
  H      -6.698280     -4.482466      5.422780
  H      -8.429607     -4.064964      6.794000
  H     -10.928150     -2.179697      4.566787
  H      -8.727704     -2.118852      1.591231
  H      -7.093376     -2.497689      0.233543
  H      -0.428353     -6.771571      6.729197
  H       0.660908     -6.829681     10.152283
  H      -1.507746     -3.908534     11.378448
  H      -2.985773     -3.629166      9.597907
  H      -4.781250     -3.634684      8.040124
  N      -1.989096     -2.998188      5.074459
  H      -2.027285     -1.980409      5.147069
  H      -1.137497     -3.349544      5.517559
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600018173226
  N      -2.699992     -3.181762      2.341531
  C      -1.670925     -3.966556      1.641336
  C      -1.530591     -5.323836      2.290394
  N      -2.856621     -5.733485      2.817763
  C      -3.862807     -5.899506      1.726414
  C      -5.237239     -5.793397      2.337663
  N      -5.218489     -4.665818      3.283567
  Mo     -3.457206     -4.049965      4.176680
  N      -2.500168     -5.532274      5.427330
  C      -1.970331     -6.761027      4.821779
  C      -2.758831     -7.008939      3.572954
  H      -2.091889     -7.611405      5.509220
  H      -0.892339     -6.674948      4.606249
  H      -3.777468     -7.327028      3.826150
  H      -2.297421     -7.777884      2.933207
  H      -5.979296     -5.647930      1.541488
  H      -5.531083     -6.710706      2.879236
  H      -3.745872     -5.085923      1.006953
  H      -3.691783     -6.863917      1.222468
  H      -0.698682     -3.448666      1.667644
  H      -1.947635     -4.079555      0.581792
  H      -0.830314     -5.284163      3.131472
  H      -1.164790     -6.072919      1.568899
  C      -2.992101     -1.998630      1.777680
  C      -2.352490     -1.563202      0.569660
  C      -2.684901     -0.396469     -0.082043
  C      -2.007854     -0.152592     -1.400479
  O      -0.895980     -0.587195     -1.646247
  C      -3.686408      0.481545      0.445537
  C      -4.002531      1.791333     -0.139541
  O      -3.371200      2.325325     -1.040778
  C      -4.295636      0.118139      1.628977
  C      -3.970262     -1.074336      2.319679
  C      -4.595969     -1.263492      3.558767
  O      -4.437123     -2.250139      4.344920
  C      -6.459964     -4.001784      3.378804
  C      -7.164461     -4.062460      4.587067
  C      -8.383664     -3.405701      4.786628
  C      -8.947132     -3.493275      6.161202
  O      -9.803688     -2.761132      6.621402
  C      -8.965793     -2.666552      3.732102
  C     -10.289337     -1.977670      3.812573
  O     -10.636622     -1.152706      2.982509
  C      -8.281655     -2.623491      2.516876
  C      -7.053492     -3.264868      2.307801
  C      -6.456143     -3.035753      0.972593
  O      -5.388444     -3.463914      0.560566
  C      -2.125314     -5.331311      6.718235
  C      -1.026199     -6.027435      7.298780
  C      -0.578664     -5.770752      8.582509
  C       0.594485     -6.580931      9.055798
  O       1.416175     -7.039699      8.280800
  C      -1.261527     -4.836830      9.420337
  C      -0.775864     -4.438138     10.751113
  O       0.330681     -4.704026     11.197378
  C      -2.407444     -4.237002      8.922817
  C      -2.842968     -4.445447      7.600124
  C      -4.118939     -3.961425      7.220892
  O      -4.591403     -4.003909      6.057646
  H      -1.577266     -2.162875      0.100055
  H      -2.597613      0.406088     -2.154776
  H      -4.882971      2.300339      0.324912
  H      -5.036260      0.785991      2.078538
  H      -5.285125     -0.484333      3.920138
  H      -6.735590     -4.637067      5.406294
  H      -8.482803     -4.299130      6.782591
  H     -10.950918     -2.270465      4.651807
  H      -8.732382     -2.055667      1.698116
  H      -7.090448     -2.385716      0.323462
  H      -0.454864     -6.754717      6.724451
  H       0.644122     -6.777883     10.145340
  H      -1.503374     -3.829092     11.341559
  H      -2.984992     -3.563606      9.563034
  H      -4.782913     -3.573992      8.013872
  N      -2.018549     -2.975196      5.050628
  H      -2.072191     -1.959085      5.134011
  H      -1.166761     -3.319012      5.498116
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600130952680
  N      -2.702665     -3.190395      2.311817
  C      -1.683878     -3.989027      1.610729
  C      -1.547925     -5.342208      2.268502
  N      -2.873715     -5.741101      2.801349
  C      -3.881346     -5.914382      1.711626
  C      -5.255187     -5.806542      2.324456
  N      -5.226798     -4.682894      3.273463
  Mo     -3.472033     -4.045190      4.145742
  N      -2.519657     -5.511881      5.411671
  C      -1.992264     -6.747781      4.817823
  C      -2.781889     -7.007653      3.572255
  H      -2.112703     -7.591321      5.513783
  H      -0.914602     -6.664894      4.599481
  H      -3.801924     -7.317050      3.830417
  H      -2.324840     -7.787689      2.942877
  H      -5.996929     -5.650863      1.529520
  H      -5.552475     -6.726128      2.860495
  H      -3.764510     -5.104141      0.988057
  H      -3.709793     -6.881315      1.212789
  H      -0.707493     -3.478708      1.627580
  H      -1.966967     -4.106022      0.553130
  H      -0.845022     -5.298212      3.107200
  H      -1.186103     -6.097460      1.551440
  C      -2.966177     -1.997405      1.752688
  C      -2.312100     -1.569593      0.549696
  C      -2.611376     -0.388920     -0.093395
  C      -1.927266     -0.154702     -1.409735
  O      -0.830771     -0.623354     -1.662082
  C      -3.590133      0.511576      0.438411
  C      -3.865028      1.835642     -0.135165
  O      -3.212782      2.360153     -1.027062
  C      -4.217559      0.152072      1.613263
  C      -3.927949     -1.055288      2.293896
  C      -4.582028     -1.247095      3.517932
  O      -4.459027     -2.246049      4.294376
  C      -6.476173     -4.035392      3.399619
  C      -7.185977     -4.167157      4.597654
  C      -8.405838     -3.519896      4.826516
  C      -8.978656     -3.682881      6.190374
  O      -9.832455     -2.971858      6.687225
  C      -8.977733     -2.718467      3.812890
  C     -10.298270     -2.027544      3.927613
  O     -10.634199     -1.149580      3.149184
  C      -8.289843     -2.610796      2.603547
  C      -7.064559     -3.247024      2.365563
  C      -6.470466     -2.983397      1.034816
  O      -5.427169     -3.439811      0.592725
  C      -2.145565     -5.301555      6.701435
  C      -1.049209     -5.995046      7.289477
  C      -0.602538     -5.727851      8.571549
  C       0.567336     -6.536894      9.053852
  O       1.387670     -7.007810      8.284577
  C      -1.283607     -4.784222      9.399628
  C      -0.799302     -4.374379     10.727499
  O       0.305589     -4.638699     11.178836
  C      -2.427411     -4.185932      8.895016
  C      -2.862463     -4.406121      7.574231
  C      -4.136922     -3.920600      7.189791
  O      -4.612567     -3.976262      6.028740
  H      -1.553013     -2.186578      0.076335
  H      -2.499539      0.429273     -2.158443
  H      -4.733034      2.365351      0.329494
  H      -4.944867      0.833425      2.064255
  H      -5.266948     -0.461503      3.873499
  H      -6.761523     -4.786585      5.386498
  H      -8.524904     -4.527785      6.766045
  H     -10.967708     -2.369090      4.741920
  H      -8.737071     -2.000195      1.814266
  H      -7.087102     -2.285544      0.418659
  H      -0.478769     -6.729185      6.722888
  H       0.616992     -6.721068     10.145655
  H      -1.526054     -3.757054     11.310300
  H      -3.004235     -3.505176      9.528105
  H      -4.796559     -3.517846      7.978934
  N      -2.043467     -2.952334      5.018749
  H      -2.108168     -1.937246      5.105191
  H      -1.193286     -3.288819      5.473294
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600291598843
  N      -2.702834     -3.194107      2.277647
  C      -1.704077     -4.009394      1.566196
  C      -1.562153     -5.354699      2.236967
  N      -2.883021     -5.747162      2.783534
  C      -3.898327     -5.933423      1.701957
  C      -5.268116     -5.821869      2.323395
  N      -5.228628     -4.693916      3.265267
  Mo     -3.479814     -4.040190      4.114462
  N      -2.533402     -5.491691      5.396782
  C      -1.996988     -6.727905      4.811074
  C      -2.786290     -7.004378      3.569424
  H      -2.108379     -7.567698      5.512975
  H      -0.920486     -6.636886      4.589791
  H      -3.804956     -7.312989      3.833901
  H      -2.328692     -7.791403      2.949290
  H      -6.014841     -5.664773      1.532902
  H      -5.563013     -6.739867      2.863683
  H      -3.786295     -5.130123      0.969585
  H      -3.728959     -6.904982      1.211654
  H      -0.724207     -3.505841      1.556755
  H      -2.007653     -4.137147      0.515157
  H      -0.852973     -5.300292      3.069979
  H      -1.204224     -6.117023      1.525537
  C      -2.943304     -1.993509      1.722375
  C      -2.292486     -1.579640      0.512533
  C      -2.556597     -0.382609     -0.116105
  C      -1.886736     -0.163942     -1.442662
  O      -0.820260     -0.682740     -1.724792
  C      -3.493914      0.548529      0.437144
  C      -3.723107      1.890099     -0.116080
  O      -3.056500      2.403651     -1.003712
  C      -4.126313      0.196797      1.611561
  C      -3.874940     -1.028336      2.275492
  C      -4.548349     -1.221140      3.489094
  O      -4.468895     -2.238614      4.246038
  C      -6.484399     -4.062585      3.420915
  C      -7.192495     -4.250948      4.611497
  C      -8.414394     -3.616147      4.865549
  C      -8.989556     -3.836090      6.220296
  O      -9.840360     -3.142616      6.746325
  C      -8.985019     -2.771132      3.887179
  C     -10.306153     -2.086467      4.033217
  O     -10.637821     -1.167425      3.302138
  C      -8.298677     -2.610119      2.682855
  C      -7.074142     -3.237280      2.419840
  C      -6.486279     -2.949538      1.091521
  O      -5.466264     -3.431251      0.623707
  C      -2.166953     -5.275485      6.687784
  C      -1.072204     -5.962464      7.285506
  C      -0.635803     -5.689761      8.570080
  C       0.532512     -6.493920      9.063509
  O       1.358965     -6.966470      8.301675
  C      -1.325164     -4.745157      9.389829
  C      -0.852556     -4.329269     10.720040
  O       0.248911     -4.589582     11.181983
  C      -2.466597     -4.151064      8.874485
  C      -2.891943     -4.377696      7.551740
  C      -4.163202     -3.891556      7.156193
  O      -4.632693     -3.953796      5.993272
  H      -1.566292     -2.221230      0.020556
  H      -2.444226      0.457561     -2.171946
  H      -4.567497      2.445026      0.362349
  H      -4.828433      0.896144      2.074669
  H      -5.215409     -0.422620      3.849824
  H      -6.764433     -4.899748      5.375151
  H      -8.540898     -4.707503      6.759345
  H     -10.979138     -2.471663      4.824871
  H      -8.747935     -1.969056      1.919383
  H      -7.086502     -2.214027      0.503097
  H      -0.494425     -6.696136      6.725696
  H       0.577641     -6.670913     10.156651
  H      -1.585916     -3.712317     11.294939
  H      -3.049384     -3.468770      9.500439
  H      -4.825548     -3.479940      7.938561
  N      -2.056743     -2.931812      4.983262
  H      -2.124600     -1.916353      5.061734
  H      -1.210749     -3.262565      5.448512
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600417974568
  N      -2.700773     -3.196900      2.242073
  C      -1.719105     -4.028320      1.525677
  C      -1.577197     -5.366388      2.209433
  N      -2.895963     -5.748941      2.766733
  C      -3.917388     -5.942260      1.692141
  C      -5.283022     -5.829196      2.321649
  N      -5.232756     -4.698942      3.259455
  Mo     -3.486538     -4.028970      4.084624
  N      -2.545988     -5.469564      5.379581
  C      -2.007780     -6.709700      4.803426
  C      -2.797335     -6.998393      3.564683
  H      -2.118258     -7.544400      5.511505
  H      -0.931261     -6.617829      4.581945
  H      -3.815298     -7.305551      3.833594
  H      -2.339830     -7.790855      2.951509
  H      -6.034059     -5.668021      1.535515
  H      -5.578330     -6.746285      2.863397
  H      -3.810949     -5.141169      0.956167
  H      -3.749282     -6.915178      1.204202
  H      -0.735867     -3.532324      1.497701
  H      -2.037322     -4.165747      0.479850
  H      -0.864122     -5.305450      3.039017
  H      -1.224711     -6.137411      1.504764
  C      -2.919187     -1.991144      1.689025
  C      -2.265924     -1.590756      0.476109
  C      -2.491095     -0.379458     -0.139877
  C      -1.821206     -0.172318     -1.468408
  O      -0.778414     -0.730548     -1.763295
  C      -3.393658      0.577997      0.426483
  C      -3.578779      1.933680     -0.109144
  O      -2.892993      2.438690     -0.986967
  C      -4.038278      0.233404      1.596406
  C      -3.825549     -1.005951      2.247850
  C      -4.521438     -1.196903      3.449280
  O      -4.481917     -2.226574      4.192335
  C      -6.495388     -4.087963      3.446208
  C      -7.200470     -4.335169      4.627231
  C      -8.426019     -3.718204      4.907431
  C      -9.002156     -3.999734      6.250193
  O      -9.853048     -3.329721      6.805842
  C      -8.999469     -2.831770      3.967970
  C     -10.323689     -2.160229      4.146027
  O     -10.653821     -1.201871      3.466769
  C      -8.315199     -2.613057      2.771676
  C      -7.089771     -3.226238      2.481443
  C      -6.508583     -2.903753      1.158335
  O      -5.510642     -3.401925      0.660761
  C      -2.187245     -5.247086      6.671962
  C      -1.096091     -5.931068      7.279079
  C      -0.667936     -5.653429      8.565396
  C       0.496618     -6.456625      9.069453
  O       1.325957     -6.934228      8.313887
  C      -1.361731     -4.705092      9.376760
  C      -0.897584     -4.283486     10.708136
  O       0.200141     -4.543545     11.179027
  C      -2.499408     -4.112151      8.851383
  C      -2.916710     -4.344017      7.526962
  C      -4.184888     -3.855197      7.122848
  O      -4.649085     -3.919964      5.958428
  H      -1.568129     -2.253617     -0.028823
  H      -2.357083      0.480438     -2.186237
  H      -4.406198      2.508598      0.375237
  H      -4.720942      0.948156      2.064979
  H      -5.175321     -0.386839      3.808484
  H      -6.766914     -5.012969      5.362578
  H      -8.553946     -4.894093      6.750551
  H     -10.999671     -2.592046      4.910547
  H      -8.768202     -1.942014      2.036740
  H      -7.091783     -2.128822      0.604291
  H      -0.514083     -6.666483      6.726031
  H       0.537144     -6.626282     10.163831
  H      -1.635268     -3.665534     11.276375
  H      -3.085130     -3.426229      9.470592
  H      -4.849190     -3.438044      7.900665
  N      -2.073706     -2.905222      4.954591
  H      -2.146017     -1.889568      5.026212
  H      -1.230274     -3.229190      5.428734
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600536042370
  N      -2.697499     -3.193745      2.217662
  C      -1.739399     -4.037488      1.486371
  C      -1.585888     -5.366163      2.182829
  N      -2.897559     -5.748323      2.758824
  C      -3.931601     -5.951348      1.698638
  C      -5.289830     -5.836972      2.342915
  N      -5.232620     -4.695074      3.266339
  Mo     -3.482750     -4.021292      4.072702
  N      -2.540986     -5.460311      5.370627
  C      -1.990648     -6.695251      4.795348
  C      -2.780833     -6.994633      3.559672
  H      -2.094449     -7.530261      5.504175
  H      -0.914976     -6.592191      4.574255
  H      -3.793605     -7.314259      3.833686
  H      -2.316480     -7.781998      2.945131
  H      -6.050013     -5.683918      1.563548
  H      -5.579837     -6.748210      2.897189
  H      -3.838031     -5.153484      0.957410
  H      -3.766551     -6.925561      1.212316
  H      -0.755659     -3.545501      1.427650
  H      -2.083741     -4.189088      0.450615
  H      -0.865364     -5.295484      3.005580
  H      -1.238808     -6.144559      1.483676
  C      -2.910303     -1.986958      1.664899
  C      -2.275038     -1.600672      0.437216
  C      -2.470184     -0.377101     -0.164635
  C      -1.816498     -0.176406     -1.503250
  O      -0.802464     -0.771838     -1.826068
  C      -3.331428      0.603507      0.426743
  C      -3.486953      1.970216     -0.090917
  O      -2.799710      2.467766     -0.971736
  C      -3.970228      0.266546      1.602333
  C      -3.784825     -0.984375      2.240541
  C      -4.483499     -1.172309      3.440895
  O      -4.475544     -2.213843      4.167834
  C      -6.497704     -4.092840      3.463060
  C      -7.193912     -4.347747      4.648645
  C      -8.426108     -3.746924      4.932159
  C      -8.994741     -4.032242      6.276929
  O      -9.851539     -3.369203      6.832358
  C      -9.016266     -2.869288      3.994287
  C     -10.351114     -2.220957      4.176349
  O     -10.693775     -1.259291      3.507948
  C      -8.337487     -2.637148      2.797791
  C      -7.104907     -3.234335      2.504006
  C      -6.525914     -2.900399      1.184241
  O      -5.525448     -3.394525      0.687414
  C      -2.194000     -5.237291      6.666211
  C      -1.102034     -5.914807      7.279161
  C      -0.686734     -5.640128      8.570215
  C       0.480297     -6.437190      9.079628
  O       1.317160     -6.905797      8.326717
  C      -1.394473     -4.700890      9.380131
  C      -0.944901     -4.281836     10.717353
  O       0.150655     -4.536161     11.196380
  C      -2.531579     -4.113188      8.847395
  C      -2.935736     -4.340932      7.518015
  C      -4.202277     -3.853706      7.106072
  O      -4.653569     -3.906518      5.936160
  H      -1.614059     -2.283610     -0.090375
  H      -2.336338      0.512007     -2.198994
  H      -4.292022      2.561059      0.411628
  H      -4.629022      0.995204      2.083569
  H      -5.114441     -0.348231      3.809310
  H      -6.746539     -5.018558      5.382593
  H      -8.536299     -4.920020      6.779781
  H     -11.023713     -2.674203      4.931346
  H      -8.800382     -1.969504      2.065841
  H      -7.107532     -2.122298      0.633345
  H      -0.509195     -6.642139      6.727026
  H       0.514933     -6.610362     10.173516
  H      -1.692541     -3.673075     11.282506
  H      -3.126223     -3.433328      9.464792
  H      -4.876213     -3.448238      7.881665
  N      -2.072983     -2.892757      4.942684
  H      -2.148109     -1.877224      5.014527
  H      -1.231918     -3.213751      5.422632
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600625585807
  N      -2.696316     -3.198865      2.187728
  C      -1.750124     -4.056726      1.457379
  C      -1.605003     -5.380329      2.164658
  N      -2.918598     -5.749315      2.745713
  C      -3.954744     -5.952611      1.688913
  C      -5.310535     -5.839661      2.338057
  N      -5.244629     -4.700347      3.264689
  Mo     -3.494059     -4.008236      4.047129
  N      -2.552222     -5.439008      5.351369
  C      -2.011420     -6.683706      4.788144
  C      -2.805906     -6.989771      3.555732
  H      -2.122310     -7.510490      5.505524
  H      -0.935037     -6.591081      4.566326
  H      -3.819239     -7.304183      3.833458
  H      -2.345120     -7.782845      2.945806
  H      -6.071966     -5.677557      1.561264
  H      -5.605290     -6.752053      2.887975
  H      -3.865673     -5.151793      0.950112
  H      -3.789022     -6.924888      1.198817
  H      -0.762296     -3.573938      1.392399
  H      -2.099854     -4.213334      0.424178
  H      -0.883120     -5.308469      2.986211
  H      -1.264922     -6.167558      1.471911
  C      -2.884057     -1.985812      1.639602
  C      -2.234975     -1.607454      0.417136
  C      -2.392735     -0.374172     -0.174844
  C      -1.722102     -0.178931     -1.505269
  O      -0.722658     -0.800428     -1.823223
  C      -3.232799      0.623392      0.418716
  C      -3.352057      1.997725     -0.088202
  O      -2.647292      2.486560     -0.959972
  C      -3.892613      0.290963      1.583880
  C      -3.743281     -0.969274      2.213488
  C      -4.470952     -1.155676      3.396875
  O      -4.496057     -2.202669      4.115502
  C      -6.515047     -4.117686      3.488420
  C      -7.210900     -4.428259      4.660345
  C      -8.446649     -3.846145      4.966689
  C      -9.017738     -4.190256      6.296437
  O      -9.878025     -3.553463      6.876719
  C      -9.038701     -2.930503      4.067163
  C     -10.376860     -2.296744      4.275306
  O     -10.719555     -1.303647      3.654714
  C      -8.360160     -2.644125      2.882365
  C      -7.125814     -3.225297      2.564558
  C      -6.550311     -2.850053      1.254229
  O      -5.564773     -3.346632      0.729527
  C      -2.208316     -5.207157      6.646697
  C      -1.119558     -5.884266      7.265687
  C      -0.704317     -5.602111      8.555221
  C       0.460224     -6.399211      9.070807
  O       1.293353     -6.879339      8.321014
  C      -1.410401     -4.655419      9.357826
  C      -0.961557     -4.228122     10.692708
  O       0.132798     -4.481369     11.175049
  C      -2.545677     -4.068888      8.819782
  C      -2.949052     -4.303642      7.491347
  C      -4.215035     -3.815700      7.076896
  O      -4.666579     -3.870487      5.907620
  H      -1.590685     -2.303530     -0.113832
  H      -2.214713      0.531785     -2.198373
  H      -4.147481      2.602526      0.413153
  H      -4.541444      1.030111      2.062682
  H      -5.099581     -0.325152      3.754995
  H      -6.760921     -5.128034      5.365083
  H      -8.558669     -5.097311      6.762895
  H     -11.052826     -2.791331      5.000836
  H      -8.825455     -1.948786      2.178310
  H      -7.120010     -2.040309      0.737647
  H      -0.528734     -6.617313      6.718933
  H       0.495145     -6.562085     10.166244
  H      -1.708610     -3.613492     11.252323
  H      -3.139344     -3.384006      9.432582
  H      -4.887932     -3.407397      7.851954
  N      -2.100768     -2.865444      4.925448
  H      -2.193854     -1.852797      5.013950
  H      -1.258984     -3.179330      5.407887
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600697596515
  N      -2.697353     -3.201699      2.185678
  C      -1.757282     -4.063304      1.452095
  C      -1.613767     -5.385186      2.162344
  N      -2.927540     -5.751919      2.746647
  C      -3.964769     -5.954066      1.691863
  C      -5.319330     -5.842966      2.343168
  N      -5.253535     -4.703812      3.270811
  Mo     -3.498073     -4.006656      4.047290
  N      -2.548582     -5.437508      5.346520
  C      -2.012312     -6.684889      4.785633
  C      -2.812735     -6.992089      3.556501
  H      -2.123258     -7.508708      5.506403
  H      -0.936624     -6.596221      4.559685
  H      -3.825052     -7.306898      3.837219
  H      -2.353518     -7.784709      2.944725
  H      -6.081936     -5.680941      1.567489
  H      -5.613973     -6.755176      2.893352
  H      -3.878657     -5.150791      0.955496
  H      -3.798700     -6.924765      1.198612
  H      -0.768050     -3.583940      1.383781
  H      -2.111354     -4.220457      0.420622
  H      -0.890223     -5.313047      2.982220
  H      -1.277156     -6.174885      1.470610
  C      -2.877804     -1.985466      1.641845
  C      -2.223889     -1.607000      0.421845
  C      -2.372903     -0.371027     -0.166777
  C      -1.696218     -0.174048     -1.493709
  O      -0.698072     -0.799026     -1.809193
  C      -3.209521      0.628871      0.427895
  C      -3.322855      2.004491     -0.076621
  O      -2.617926      2.491559     -0.949216
  C      -3.875235      0.295713      1.589389
  C      -3.734431     -0.966860      2.216123
  C      -4.470855     -1.155065      3.393684
  O      -4.503400     -2.203402      4.110501
  C      -6.524266     -4.121377      3.491944
  C      -7.220595     -4.428658      4.664795
  C      -8.458718     -3.850754      4.968479
  C      -9.028944     -4.189504      6.299771
  O      -9.893949     -3.554308      6.874763
  C      -9.054765     -2.942093      4.064600
  C     -10.396423     -2.314438      4.267385
  O     -10.743798     -1.326278      3.641462
  C      -8.375865     -2.658066      2.879568
  C      -7.137953     -3.233586      2.565034
  C      -6.560213     -2.852172      1.257814
  O      -5.564640     -3.335214      0.739265
  C      -2.203808     -5.202576      6.641206
  C      -1.111573     -5.876355      7.258162
  C      -0.693207     -5.591808      8.546158
  C       0.476603     -6.383409      9.058450
  O       1.308634     -6.862009      8.306555
  C      -1.401288     -4.647570      9.350138
  C      -0.950861     -4.217969     10.683752
  O       0.145831     -4.466026     11.163440
  C      -2.540495     -4.066405      8.814935
  C      -2.946161     -4.302313      7.487365
  C      -4.214931     -3.819543      7.075581
  O      -4.666745     -3.870890      5.906204
  H      -1.582132     -2.305110     -0.109359
  H      -2.182249      0.541846     -2.186178
  H      -4.115633      2.611441      0.426389
  H      -4.522463      1.036839      2.067389
  H      -5.101801     -0.324502      3.747843
  H      -6.768836     -5.124491      5.372007
  H      -8.565158     -5.090572      6.773081
  H     -11.071623     -2.809519      4.993400
  H      -8.843075     -1.967253      2.172384
  H      -7.136910     -2.050193      0.737065
  H      -0.520524     -6.607983      6.709664
  H       0.515455     -6.544658     10.154064
  H      -1.698618     -3.605008     11.244306
  H      -3.135624     -3.384499      9.429644
  H      -4.889512     -3.418616      7.852985
  N      -2.110261     -2.862979      4.929847
  H      -2.212956     -1.852777      5.034018
  H      -1.265565     -3.175709      5.407118
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600759084404
  N      -2.700830     -3.208698      2.174570
  C      -1.774663     -4.079106      1.433150
  C      -1.630268     -5.397110      2.149464
  N      -2.942431     -5.759692      2.740921
  C      -3.982390     -5.965919      1.690229
  C      -5.335288     -5.856273      2.345485
  N      -5.267105     -4.717365      3.273275
  Mo     -3.509432     -4.007079      4.035969
  N      -2.548906     -5.430413      5.334387
  C      -2.016551     -6.681782      4.779339
  C      -2.824952     -6.995846      3.556539
  H      -2.123530     -7.500319      5.506671
  H      -0.942388     -6.596401      4.545552
  H      -3.835946     -7.308553      3.843941
  H      -2.369015     -7.791915      2.946695
  H      -6.100095     -5.693384      1.572077
  H      -5.628626     -6.768678      2.896084
  H      -3.900443     -5.163027      0.952899
  H      -3.815675     -6.936875      1.197631
  H      -0.783038     -3.606924      1.352695
  H      -2.140509     -4.237786      0.405987
  H      -0.902678     -5.320725      2.965147
  H      -1.297962     -6.190902      1.460251
  C      -2.863774     -1.985165      1.639914
  C      -2.203079     -1.606334      0.423603
  C      -2.331940     -0.363042     -0.154678
  C      -1.651400     -0.165387     -1.479345
  O      -0.665057     -0.805845     -1.801424
  C      -3.153846      0.644249      0.448041
  C      -3.246525      2.025337     -0.045510
  O      -2.537247      2.508425     -0.916717
  C      -3.829313      0.309777      1.603326
  C      -3.710465     -0.960405      2.218841
  C      -4.466229     -1.152614      3.383547
  O      -4.520636     -2.207384      4.089399
  C      -6.538319     -4.138379      3.499982
  C      -7.232524     -4.452154      4.672232
  C      -8.471235     -3.878293      4.980763
  C      -9.038954     -4.221650      6.311717
  O      -9.905294     -3.590305      6.888911
  C      -9.070692     -2.967198      4.081469
  C     -10.414176     -2.344610      4.287125
  O     -10.765071     -1.354592      3.666201
  C      -8.393449     -2.676060      2.897177
  C      -7.154097     -3.246215      2.579067
  C      -6.575508     -2.854609      1.275454
  O      -5.573782     -3.326493      0.758454
  C      -2.204714     -5.189373      6.627877
  C      -1.107205     -5.854602      7.244961
  C      -0.687605     -5.563259      8.531019
  C       0.489424     -6.344162      9.042658
  O       1.322104     -6.821509      8.290715
  C      -1.401516     -4.621790      9.333617
  C      -0.952814     -4.184746     10.665448
  O       0.146220     -4.422041     11.145137
  C      -2.546264     -4.051216      8.799115
  C      -2.952687     -4.293081      7.472838
  C      -4.225227     -3.820102      7.061206
  O      -4.677419     -3.873526      5.891833
  H      -1.572741     -2.310333     -0.113236
  H      -2.123439      0.566710     -2.164604
  H      -4.028507      2.640164      0.464884
  H      -4.467969      1.056068      2.084928
  H      -5.097100     -0.320532      3.734353
  H      -6.778320     -5.150337      5.375736
  H      -8.572823     -5.122862      6.782582
  H     -11.088081     -2.845517      5.010437
  H      -8.862917     -1.983058      2.193595
  H      -7.157400     -2.055690      0.755621
  H      -0.512973     -6.583840      6.696515
  H       0.533362     -6.498922     10.139072
  H      -1.704421     -3.574666     11.224088
  H      -3.145664     -3.372790      9.413562
  H      -4.902275     -3.424375      7.839137
  N      -2.132997     -2.856037      4.924351
  H      -2.249718     -1.849221      5.044981
  H      -1.285482     -3.164590      5.398096
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600802358668
  N      -2.705195     -3.213842      2.169634
  C      -1.792404     -4.090122      1.418413
  C      -1.643836     -5.405486      2.137703
  N      -2.952615     -5.766969      2.737289
  C      -3.995597     -5.978377      1.690597
  C      -5.346516     -5.869664      2.349488
  N      -5.277865     -4.730173      3.275716
  Mo     -3.517718     -4.009260      4.029838
  N      -2.547805     -5.426271      5.327617
  C      -2.014575     -6.677763      4.774255
  C      -2.830321     -6.999220      3.558307
  H      -2.111428     -7.493929      5.505572
  H      -0.942781     -6.589165      4.530770
  H      -3.839680     -7.310169      3.853117
  H      -2.377506     -7.798559      2.950403
  H      -6.114714     -5.709729      1.578815
  H      -5.634784     -6.782327      2.902403
  H      -3.916744     -5.177464      0.950852
  H      -3.828711     -6.950697      1.200761
  H      -0.799464     -3.623482      1.324681
  H      -2.171429     -4.248028      0.395767
  H      -0.911590     -5.323990      2.948635
  H      -1.314209     -6.201210      1.449447
  C      -2.856343     -1.985167      1.642975
  C      -2.193270     -1.605045      0.428409
  C      -2.308482     -0.355962     -0.140495
  C      -1.629887     -0.157825     -1.466108
  O      -0.652191     -0.807473     -1.796313
  C      -3.117534      0.656251      0.471253
  C      -3.192737      2.042249     -0.011381
  O      -2.478502      2.522788     -0.879852
  C      -3.798250      0.319788      1.622749
  C      -3.695112     -0.956849      2.227725
  C      -4.464586     -1.153516      3.382694
  O      -4.535169     -2.214635      4.077624
  C      -6.548634     -4.151059      3.502801
  C      -7.241081     -4.460751      4.677159
  C      -8.479552     -3.886341      4.985600
  C      -9.044785     -4.223716      6.318973
  O      -9.910457     -3.589980      6.894549
  C      -9.081058     -2.979457      4.083241
  C     -10.425192     -2.357868      4.287304
  O     -10.778713     -1.371663      3.661888
  C      -8.405656     -2.692791      2.896763
  C      -7.165845     -3.262342      2.579657
  C      -6.587283     -2.872026      1.275626
  O      -5.578131     -3.334252      0.764578
  C      -2.202981     -5.181614      6.619863
  C      -1.099622     -5.838460      7.235605
  C      -0.680011     -5.543080      8.520583
  C       0.503759     -6.314161      9.030903
  O       1.339978     -6.784624      8.278618
  C      -1.399901     -4.606433      9.323810
  C      -0.952531     -4.165158     10.654641
  O       0.148590     -4.394324     11.133398
  C      -2.549598     -4.044492      8.790916
  C      -2.956401     -4.290007      7.465364
  C      -4.231865     -3.824787      7.054062
  O      -4.684542     -3.881397      5.884769
  H      -1.572768     -2.312967     -0.114744
  H      -2.095950      0.583422     -2.145583
  H      -3.965954      2.663050      0.505084
  H      -4.429137      1.069353      2.109529
  H      -5.095265     -0.321372      3.733574
  H      -6.785332     -5.155470      5.383151
  H      -8.577243     -5.122261      6.793573
  H     -11.097104     -2.855888      5.014477
  H      -8.877026     -2.003636      2.190670
  H      -7.176589     -2.082348      0.749878
  H      -0.501022     -6.563311      6.685928
  H       0.550472     -6.467895     10.127388
  H      -1.707772     -3.559997     11.213728
  H      -3.152914     -3.369981      9.405831
  H      -4.911059     -3.432395      7.831794
  N      -2.148346     -2.853217      4.919597
  H      -2.270449     -1.847482      5.043814
  H      -1.297985     -3.158487      5.389305
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600830192288
  N      -2.708590     -3.217436      2.160989
  C      -1.808838     -4.099480      1.400821
  C      -1.656223     -5.412659      2.122434
  N      -2.961098     -5.772158      2.730518
  C      -4.007992     -5.990468      1.688668
  C      -5.356565     -5.882360      2.352432
  N      -5.285943     -4.741702      3.275880
  Mo     -3.525213     -4.009516      4.019516
  N      -2.548329     -5.418848      5.320189
  C      -2.013263     -6.670200      4.768624
  C      -2.834130     -6.999495      3.558425
  H      -2.101382     -7.484619      5.502934
  H      -0.943252     -6.577683      4.518228
  H      -3.842044     -7.308333      3.860320
  H      -2.384093     -7.802904      2.953845
  H      -6.128661     -5.725260      1.585008
  H      -5.639792     -6.795327      2.907671
  H      -3.932820     -5.192895      0.944942
  H      -3.840871     -6.964780      1.202921
  H      -0.814861     -3.638209      1.293617
  H      -2.200730     -4.256819      0.382784
  H      -0.919327     -5.326295      2.928766
  H      -1.329080     -6.210414      1.435447
  C      -2.849293     -1.984941      1.640279
  C      -2.185204     -1.604841      0.426478
  C      -2.284137     -0.349710     -0.132039
  C      -1.606378     -0.151532     -1.458053
  O      -0.639768     -0.813113     -1.796680
  C      -3.077876      0.668658      0.489190
  C      -3.132273      2.060011      0.019014
  O      -2.409415      2.537676     -0.843817
  C      -3.764430      0.331152      1.636844
  C      -3.678542     -0.952139      2.230805
  C      -4.461724     -1.151774      3.376069
  O      -4.549812     -2.219011      4.059469
  C      -6.556739     -4.165503      3.508308
  C      -7.245846     -4.477498      4.683862
  C      -8.484115     -3.904144      4.995512
  C      -9.046116     -4.243774      6.329633
  O      -9.910173     -3.610664      6.908402
  C      -9.088212     -2.996744      4.095153
  C     -10.432481     -2.376683      4.302942
  O     -10.788790     -1.390812      3.678584
  C      -8.415887     -2.708259      2.907285
  C      -7.176230     -3.276456      2.587348
  C      -6.599486     -2.884945      1.282596
  O      -5.588032     -3.342516      0.771733
  C      -2.204159     -5.171531      6.611612
  C      -1.098695     -5.823482      7.228610
  C      -0.681161     -5.525026      8.513402
  C       0.504496     -6.291446      9.025954
  O       1.343307     -6.759724      8.275137
  C      -1.404578     -4.589519      9.314967
  C      -0.959733     -4.144868     10.645485
  O       0.141487     -4.370143     11.125864
  C      -2.555493     -4.031404      8.780585
  C      -2.961106     -4.280465      7.455230
  C      -4.237794     -3.819673      7.042897
  O      -4.691872     -3.882467      5.874240
  H      -1.576586     -2.317330     -0.124166
  H      -2.063291      0.601688     -2.130545
  H      -3.896621      2.687596      0.540412
  H      -4.387091      1.084212      2.128805
  H      -5.089850     -0.317907      3.727334
  H      -6.787945     -5.172409      5.388466
  H      -8.577470     -5.143123      6.801594
  H     -11.101463     -2.875265      5.032398
  H      -8.889850     -2.019358      2.202676
  H      -7.192748     -2.098238      0.756721
  H      -0.496992     -6.546421      6.679743
  H       0.551064     -6.443546     10.122645
  H      -1.717495     -3.541419     11.203016
  H      -3.161010     -3.357429      9.393906
  H      -4.917149     -3.425003      7.819318
  N      -2.164538     -2.846069      4.911302
  H      -2.291277     -1.840796      5.034543
  H      -1.312833     -3.146966      5.380979
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600845060002
  N      -2.710853     -3.218247      2.159811
  C      -1.817645     -4.101603      1.393744
  C      -1.661272     -5.414604      2.114381
  N      -2.962681     -5.774322      2.728201
  C      -4.012343     -5.997084      1.689678
  C      -5.359183     -5.888943      2.356478
  N      -5.288530     -4.746509      3.276775
  Mo     -3.526628     -4.009958      4.017325
  N      -2.545997     -5.415900      5.319529
  C      -2.007481     -6.665114      4.766448
  C      -2.830914     -6.998880      3.559520
  H      -2.088650     -7.480097      5.500880
  H      -0.938712     -6.567253      4.512264
  H      -3.837522     -7.307513      3.866108
  H      -2.382150     -7.803992      2.956300
  H      -6.134029     -5.735955      1.590910
  H      -5.638289     -6.801783      2.914210
  H      -3.939241     -5.202068      0.943034
  H      -3.845319     -6.972910      1.206944
  H      -0.823652     -3.642163      1.279138
  H      -2.217029     -4.257689      0.378367
  H      -0.920959     -5.326395      2.917552
  H      -1.335499     -6.212166      1.426621
  C      -2.850546     -1.985111      1.640528
  C      -2.189490     -1.605033      0.425141
  C      -2.282397     -0.347154     -0.128030
  C      -1.607466     -0.148170     -1.455402
  O      -0.645321     -0.813388     -1.799071
  C      -3.068142      0.673602      0.499084
  C      -3.112453      2.067628      0.035553
  O      -2.383787      2.543850     -0.823159
  C      -3.755477      0.335344      1.645988
  C      -3.675252     -0.950980      2.234787
  C      -4.461860     -1.152173      3.377254
  O      -4.556191     -2.222346      4.055363
  C      -6.558796     -4.169777      3.508718
  C      -7.246811     -4.476914      4.686245
  C      -8.485081     -3.902420      4.996026
  C      -9.045720     -4.237971      6.331847
  O      -9.908827     -3.602948      6.909980
  C      -9.090086     -2.999215      4.091979
  C     -10.434116     -2.378303      4.298700
  O     -10.792336     -1.397086      3.668061
  C      -8.419037     -2.716079      2.902121
  C      -7.179454     -3.285465      2.583776
  C      -6.603778     -2.898667      1.276978
  O      -5.591343     -3.355540      0.767355
  C      -2.201955     -5.169145      6.610865
  C      -1.096062     -5.819921      7.228169
  C      -0.680357     -5.521763      8.513545
  C       0.505153     -6.287596      9.027273
  O       1.346190     -6.752961      8.277075
  C      -1.404895     -4.587044      9.314900
  C      -0.960996     -4.142773     10.645801
  O       0.140046     -4.368215     11.126590
  C      -2.555438     -4.028761      8.779743
  C      -2.960096     -4.278082      7.454089
  C      -4.237307     -3.818883      7.041728
  O      -4.692673     -3.886079      5.873752
  H      -1.587347     -2.319239     -0.130399
  H      -2.062764      0.609316     -2.124221
  H      -3.873497      2.698297      0.557909
  H      -4.374364      1.089289      2.141278
  H      -5.088053     -0.317608      3.730189
  H      -6.788476     -5.168819      5.393455
  H      -8.576343     -5.135865      6.805749
  H     -11.100798     -2.871851      5.033588
  H      -8.894112     -2.030757      2.194795
  H      -7.199274     -2.115292      0.748696
  H      -0.492693     -6.541411      6.679287
  H       0.549670     -6.442307     10.123641
  H      -1.719405     -3.540364     11.203512
  H      -3.161487     -3.354751      9.392461
  H      -4.916109     -3.421767      7.817366
  N      -2.168763     -2.843330      4.907764
  H      -2.295551     -1.837576      5.026967
  H      -1.316398     -3.142231      5.377417
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600852650095
  N      -2.712181     -3.219172      2.155322
  C      -1.823701     -4.104404      1.386008
  C      -1.665877     -5.417068      2.106850
  N      -2.965223     -5.775434      2.724883
  C      -4.017213     -6.001516      1.689491
  C      -5.362535     -5.893417      2.359425
  N      -5.290489     -4.749290      3.277070
  Mo     -3.528278     -4.008685      4.012452
  N      -2.545000     -5.411302      5.316752
  C      -2.005608     -6.660498      4.764231
  C      -2.830617     -6.997517      3.559293
  H      -2.084857     -7.474872      5.499547
  H      -0.937189     -6.561104      4.509058
  H      -3.836365     -7.305892      3.869081
  H      -2.382762     -7.804076      2.957336
  H      -6.139217     -5.742195      1.595238
  H      -5.640233     -6.805822      2.918686
  H      -3.946471     -5.208001      0.941005
  H      -3.850154     -6.978104      1.208289
  H      -0.829525     -3.646503      1.266879
  H      -2.227650     -4.260667      0.372480
  H      -0.922950     -5.328614      2.907702
  H      -1.342230     -6.215252      1.418841
  C      -2.849532     -1.985291      1.636916
  C      -2.189966     -1.606386      0.420444
  C      -2.274659     -0.345913     -0.127903
  C      -1.600186     -0.146682     -1.455434
  O      -0.643925     -0.818135     -1.802940
  C      -3.052132      0.678170      0.503921
  C      -3.086033      2.074463      0.046138
  O      -2.351642      2.548760     -0.808763
  C      -3.741850      0.340234      1.649449
  C      -3.669114     -0.948738      2.233838
  C      -4.460338     -1.150277      3.373049
  O      -4.562262     -2.222658      4.046553
  C      -6.560923     -4.174537      3.512073
  C      -7.248262     -4.485100      4.689041
  C      -8.487237     -3.912532      4.999780
  C      -9.047528     -4.252806      6.334677
  O      -9.911032     -3.620502      6.915194
  C      -9.093057     -3.007871      4.097733
  C     -10.437492     -2.388484      4.306491
  O     -10.797353     -1.407202      3.676831
  C      -8.422317     -2.721076      2.908588
  C      -7.182308     -3.288845      2.588990
  C      -6.606644     -2.899340      1.282934
  O      -5.596009     -3.357517      0.770653
  C      -2.202092     -5.164391      6.608282
  C      -1.097367     -5.815521      7.227168
  C      -0.683001     -5.516715      8.512838
  C       0.501188     -6.283358      9.028629
  O       1.342550     -6.749915      8.279482
  C      -1.407302     -4.580503      9.312519
  C      -0.964225     -4.135606     10.643465
  O       0.136129     -4.362025     11.125442
  C      -2.556626     -4.021314      8.775570
  C      -2.960386     -4.271690      7.449817
  C      -4.237898     -3.813327      7.037136
  O      -4.694506     -3.884320      5.869924
  H      -1.594831     -2.323054     -0.139451
  H      -2.050481      0.617235     -2.120346
  H      -3.843739      2.708523      0.569117
  H      -4.357086      1.095769      2.146820
  H      -5.084012     -0.313925      3.726253
  H      -6.789286     -5.178415      5.394477
  H      -8.577223     -5.151866      6.805410
  H     -11.102693     -2.883091      5.041965
  H      -8.898048     -2.034333      2.203089
  H      -7.200447     -2.112467      0.757997
  H      -0.493706     -6.537646      6.679485
  H       0.544209     -6.437695     10.125077
  H      -1.722498     -3.531953     11.199990
  H      -3.162531     -3.346007      9.386997
  H      -4.915706     -3.413535      7.812284
  N      -2.175148     -2.837630      4.904402
  H      -2.305030     -1.832303      5.023851
  H      -1.322578     -3.134205      5.375164
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600858778950
  N      -2.713907     -3.219719      2.156696
  C      -1.826471     -4.104209      1.385312
  C      -1.667140     -5.417512      2.104705
  N      -2.965001     -5.776310      2.725119
  C      -4.018221     -6.003983      1.691539
  C      -5.362684     -5.895644      2.362891
  N      -5.290766     -4.749617      3.278137
  Mo     -3.527844     -4.009219      4.013332
  N      -2.542065     -5.410944      5.317602
  C      -2.001700     -6.659439      4.764126
  C      -2.827719     -6.997547      3.560231
  H      -2.079967     -7.474067      5.499272
  H      -0.933491     -6.558623      4.508744
  H      -3.832664     -7.306787      3.871867
  H      -2.380055     -7.804026      2.958010
  H      -6.140151     -5.746675      1.598973
  H      -5.639754     -6.807227      2.923820
  H      -3.948681     -5.211195      0.942164
  H      -3.851217     -6.980941      1.211029
  H      -0.832696     -3.645658      1.265176
  H      -2.232043     -4.260274      0.372462
  H      -0.922180     -5.330521      2.903847
  H      -1.345175     -6.214922      1.414982
  C      -2.852806     -1.985932      1.638089
  C      -2.195863     -1.607465      0.420054
  C      -2.279029     -0.346201     -0.126637
  C      -1.606657     -0.146129     -1.455103
  O      -0.652139     -0.818762     -1.804990
  C      -3.053260      0.678677      0.507778
  C      -3.084000      2.075706      0.051977
  O      -2.347466      2.549126     -0.801600
  C      -3.742409      0.340709      1.653587
  C      -3.670612     -0.949016      2.236627
  C      -4.461328     -1.150971      3.376057
  O      -4.564429     -2.224049      4.048289
  C      -6.560977     -4.173742      3.511047
  C      -7.249559     -4.481299      4.688116
  C      -8.489107     -3.908389      4.995963
  C      -9.050429     -4.246657      6.331102
  O      -9.915103     -3.614572      6.910033
  C      -9.094242     -3.006294      4.090967
  C     -10.438989     -2.386648      4.296917
  O     -10.799871     -1.409211      3.661819
  C      -8.422071     -2.722045      2.902041
  C      -7.181566     -3.290216      2.585116
  C      -6.604356     -2.902287      1.279341
  O      -5.594186     -3.362219      0.767674
  C      -2.199325     -5.164829      6.609341
  C      -1.095033     -5.816682      7.228259
  C      -0.680453     -5.517886      8.513908
  C       0.503251     -6.285425      9.029742
  O       1.344575     -6.751902      8.280499
  C      -1.403861     -4.580876      9.313338
  C      -0.959956     -4.136095     10.644022
  O       0.140473     -4.363404     11.125475
  C      -2.552868     -4.021034      8.776357
  C      -2.957064     -4.271601      7.450800
  C      -4.235404     -3.814270      7.039149
  O      -4.693577     -3.887691      5.872801
  H      -1.603804     -2.324774     -0.142242
  H      -2.056911      0.619583     -2.118002
  H      -3.840799      2.710953      0.574710
  H      -4.356382      1.096396      2.152257
  H      -5.083622     -0.313979      3.730239
  H      -6.791262     -5.172970      5.395509
  H      -8.579283     -5.144348      6.803628
  H     -11.103355     -2.877336      5.035723
  H      -8.897095     -2.036759      2.194642
  H      -7.196487     -2.114488      0.753931
  H      -0.491713     -6.539207      6.680772
  H       0.545505     -6.440835     10.126061
  H      -1.717435     -3.531691     11.200791
  H      -3.158257     -3.345216      9.387738
  H      -4.912130     -3.413544      7.814789
  N      -2.176420     -2.836391      4.905572
  H      -2.308228     -1.831518      5.026588
  H      -1.323540     -3.132191      5.376326
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600863303785
  N      -2.716354     -3.221843      2.156255
  C      -1.831072     -4.106776      1.382557
  C      -1.670239     -5.420082      2.101776
  N      -2.966830     -5.778814      2.724969
  C      -4.021331     -6.008275      1.693481
  C      -5.364780     -5.899396      2.366513
  N      -5.292235     -4.751012      3.278915
  Mo     -3.528745     -4.010229      4.012454
  N      -2.539720     -5.410102      5.316617
  C      -1.999107     -6.658755      4.763495
  C      -2.826972     -6.998831      3.561310
  H      -2.076429     -7.472632      5.499581
  H      -0.931255     -6.557433      4.507056
  H      -3.831048     -7.308799      3.875057
  H      -2.379590     -7.805485      2.959075
  H      -6.143111     -5.752284      1.603014
  H      -5.641534     -6.809696      2.929641
  H      -3.953286     -5.216137      0.943268
  H      -3.854524     -6.985607      1.213623
  H      -0.837641     -3.648038      1.260529
  H      -2.239004     -4.263396      0.370795
  H      -0.923029     -5.334211      2.898882
  H      -1.350563     -6.217337      1.410745
  C      -2.854170     -1.987057      1.638984
  C      -2.199008     -1.608816      0.419898
  C      -2.278415     -0.346041     -0.123917
  C      -1.608553     -0.145104     -1.453507
  O      -0.657576     -0.820716     -1.807369
  C      -3.047415      0.680335      0.514424
  C      -3.072729      2.078539      0.061978
  O      -2.334442      2.550607     -0.790864
  C      -3.736805      0.342209      1.659989
  C      -3.668812     -0.949044      2.240103
  C      -4.461409     -1.151799      3.378204
  O      -4.568588     -2.226407      4.047283
  C      -6.562448     -4.174554      3.510682
  C      -7.252786     -4.482184      4.686683
  C      -8.492811     -3.909364      4.992803
  C      -9.055883     -4.248435      6.327130
  O      -9.922054     -3.617787      6.905281
  C      -9.096513     -3.007065      4.087101
  C     -10.441682     -2.387622      4.290990
  O     -10.802998     -1.412034      3.653279
  C      -8.422249     -2.722184      2.899501
  C      -7.181389     -3.290375      2.584264
  C      -6.601896     -2.901925      1.279788
  O      -5.592926     -3.364387      0.768056
  C      -2.197329     -5.163420      6.608385
  C      -1.092337     -5.814201      7.227282
  C      -0.677160     -5.513982      8.512454
  C       0.507597     -6.280172      9.028041
  O       1.349092     -6.746066      8.278670
  C      -1.400813     -4.576853      9.311458
  C      -0.956170     -4.130752     10.641414
  O       0.144842     -4.357001     11.122068
  C      -2.550750     -4.018672      8.774745
  C      -2.955581     -4.270636      7.449699
  C      -4.235357     -3.815860      7.039004
  O      -4.694740     -3.891447      5.873415
  H      -1.611573     -2.327286     -0.145702
  H      -2.057417      0.624176     -2.113219
  H      -3.826737      2.715820      0.586185
  H      -4.348059      1.098728      2.160750
  H      -5.082127     -0.313986      3.733301
  H      -6.795368     -5.173951      5.394514
  H      -8.584299     -5.145847      6.799844
  H     -11.105971     -2.876676      5.030931
  H      -8.896013     -2.036286      2.191839
  H      -7.190902     -2.111215      0.755206
  H      -0.488720     -6.536719      6.680102
  H       0.550110     -6.435387     10.124404
  H      -1.713466     -3.526241     11.198318
  H      -3.156505     -3.343177      9.386145
  H      -4.911622     -3.415622      7.815350
  N      -2.180515     -2.834448      4.905905
  H      -2.315703     -1.830437      5.030058
  H      -1.326954     -3.128956      5.376090
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600874456662
  N      -2.721658     -3.225295      2.156794
  C      -1.838844     -4.110158      1.379872
  C      -1.674904     -5.423097      2.099101
  N      -2.969605     -5.782792      2.726098
  C      -4.025812     -6.014685      1.697212
  C      -5.367991     -5.905464      2.372401
  N      -5.294760     -4.754028      3.281319
  Mo     -3.530814     -4.013176      4.012971
  N      -2.536290     -5.410321      5.315985
  C      -1.995305     -6.659019      4.763273
  C      -2.825813     -7.001645      3.563507
  H      -2.070372     -7.471916      5.500679
  H      -0.928158     -6.556854      4.504451
  H      -3.828613     -7.313052      3.879869
  H      -2.378477     -7.808086      2.960910
  H      -6.147644     -5.760812      1.609727
  H      -5.643576     -6.814125      2.938668
  H      -3.960034     -5.223304      0.945989
  H      -3.859101     -6.992422      1.218135
  H      -0.846208     -3.650627      1.254876
  H      -2.250080     -4.267492      0.369582
  H      -0.924999     -5.337367      2.893594
  H      -1.357469     -6.220142      1.406734
  C      -2.857499     -1.988897      1.642333
  C      -2.203671     -1.609897      0.422806
  C      -2.279275     -0.345255     -0.117341
  C      -1.612063     -0.142840     -1.448012
  O      -0.664643     -0.821119     -1.806469
  C      -3.042954      0.682186      0.525723
  C      -3.062742      2.081880      0.077742
  O      -2.322856      2.553477     -0.773986
  C      -3.732498      0.343053      1.670862
  C      -3.668735     -0.950168      2.246935
  C      -4.463595     -1.154643      3.383293
  O      -4.574603     -2.231203      4.048448
  C      -6.564891     -4.175684      3.509408
  C      -7.258512     -4.480542      4.684153
  C      -8.498752     -3.905993      4.986218
  C      -9.065413     -4.242447      6.319747
  O      -9.933631     -3.611450      6.894343
  C      -9.099138     -3.004544      4.077432
  C     -10.444531     -2.383921      4.276202
  O     -10.804241     -1.410379      3.634466
  C      -8.421206     -2.721973      2.891330
  C      -7.180267     -3.292047      2.580254
  C      -6.596940     -2.907281      1.276489
  O      -5.589165     -3.374873      0.767131
  C      -2.193245     -5.162303      6.607372
  C      -1.085916     -5.810431      7.225031
  C      -0.669398     -5.508611      8.509418
  C       0.517758     -6.272035      9.023565
  O       1.360372     -6.734729      8.273538
  C      -1.394115     -4.572809      9.309038
  C      -0.948390     -4.125254     10.638087
  O       0.153843     -4.349043     11.117105
  C      -2.546349     -4.017956      8.773849
  C      -2.952580     -4.271459      7.449588
  C      -4.234572     -3.820587      7.040921
  O      -4.695807     -3.897896      5.876338
  H      -1.620526     -2.329097     -0.146305
  H      -2.060323      0.629409     -2.104621
  H      -3.812625      2.721077      0.605497
  H      -4.340488      1.100277      2.174546
  H      -5.083171     -0.316563      3.739821
  H      -6.803230     -5.171203      5.394450
  H      -8.594864     -5.138978      6.795239
  H     -11.109916     -2.869065      5.017718
  H      -8.892370     -2.036624      2.181392
  H      -7.181879     -2.115187      0.749393
  H      -0.481573     -6.532026      6.677398
  H       0.562066     -6.426441     10.120008
  H      -1.706130     -3.522314     11.196098
  H      -3.153058     -3.344068      9.386095
  H      -4.910419     -3.422413      7.818753
  N      -2.186123     -2.832381      4.905164
  H      -2.326338     -1.829634      5.033884
  H      -1.324784     -3.124170      5.367393
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600868798336
  N      -2.725715     -3.229182      2.155895
  C      -1.846406     -4.115101      1.375929
  C      -1.680075     -5.427245      2.095951
  N      -2.973255     -5.787251      2.726289
  C      -4.030634     -6.021680      1.699188
  C      -5.371964     -5.911130      2.375573
  N      -5.297956     -4.756489      3.280860
  Mo     -3.534011     -4.016199      4.011669
  N      -2.535121     -5.410154      5.314202
  C      -1.993849     -6.659233      4.762794
  C      -2.826560     -7.004746      3.565296
  H      -2.066334     -7.470833      5.501870
  H      -0.927418     -6.556455      4.501252
  H      -3.828456     -7.316846      3.883797
  H      -2.379300     -7.811497      2.963039
  H      -6.152775     -5.769098      1.613615
  H      -5.646185     -6.817906      2.945437
  H      -3.966178     -5.231675      0.946463
  H      -3.864162     -7.000288      1.221817
  H      -0.854124     -3.656008      1.247174
  H      -2.261422     -4.272842      0.367229
  H      -0.928102     -5.340574      2.888341
  H      -1.364335     -6.224718      1.403285
  C      -2.857540     -1.990874      1.644833
  C      -2.203528     -1.611047      0.425707
  C      -2.274067     -0.344386     -0.110481
  C      -1.608038     -0.140822     -1.441527
  O      -0.661886     -0.819627     -1.802463
  C      -3.032426      0.684370      0.536769
  C      -3.045375      2.085626      0.093595
  O      -2.306798      2.555345     -0.760293
  C      -3.723470      0.344283      1.680687
  C      -3.665467     -0.951138      2.252364
  C      -4.464570     -1.157159      3.385623
  O      -4.581026     -2.235823      4.046312
  C      -6.568255     -4.177693      3.507880
  C      -7.262731     -4.482651      4.682032
  C      -8.502965     -3.907768      4.983588
  C      -9.070670     -4.244648      6.316550
  O      -9.938797     -3.613509      6.891104
  C      -9.102209     -3.005469      4.074812
  C     -10.447695     -2.384650      4.272336
  O     -10.808969     -1.414679      3.626090
  C      -8.423022     -2.722216      2.889550
  C      -7.182218     -3.292723      2.579096
  C      -6.597665     -2.907456      1.276018
  O      -5.589320     -3.374842      0.767705
  C      -2.191210     -5.159517      6.604845
  C      -1.081072     -5.803762      7.221612
  C      -0.663632     -5.499504      8.505109
  C       0.526467     -6.258818      9.018304
  O       1.366139     -6.725088      8.267243
  C      -1.390261     -4.565273      9.304925
  C      -0.944197     -4.115352     10.633012
  O       0.159596     -4.334733     11.110477
  C      -2.545037     -4.014651      8.770844
  C      -2.952257     -4.270511      7.447384
  C      -4.236439     -3.824107      7.040168
  O      -4.698958     -3.903125      5.876314
  H      -1.624445     -2.331141     -0.146421
  H      -2.052539      0.636902     -2.094218
  H      -3.793985      2.726073      0.621663
  H      -4.328142      1.102504      2.186896
  H      -5.083450     -0.318823      3.742786
  H      -6.807839     -5.173254      5.392684
  H      -8.598756     -5.139943      6.793041
  H     -11.115127     -2.871963      5.010563
  H      -8.893190     -2.036001      2.179786
  H      -7.180020     -2.112792      0.749902
  H      -0.475370     -6.524081      6.673758
  H       0.568796     -6.417928     10.114179
  H      -1.702695     -3.513509     11.191187
  H      -3.153187     -3.342406      9.383473
  H      -4.912392     -3.428065      7.819048
  N      -2.193319     -2.830158      4.902454
  H      -2.338016     -1.828555      5.034741
  H      -1.324923     -3.118670      5.356414
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600881602540
  N      -2.726595     -3.230747      2.154861
  C      -1.849575     -4.117559      1.373317
  C      -1.682642     -5.429454      2.093542
  N      -2.975129     -5.789195      2.725310
  C      -4.032946     -6.024894      1.698820
  C      -5.374018     -5.913514      2.375524
  N      -5.299634     -4.757613      3.279271
  Mo     -3.535911     -4.017473      4.010022
  N      -2.535677     -5.409874      5.312769
  C      -1.994102     -6.659047      4.761964
  C      -2.827456     -7.005920      3.565307
  H      -2.065353     -7.470195      5.501644
  H      -0.927930     -6.555790      4.499425
  H      -3.829090     -7.317962      3.884726
  H      -2.380345     -7.813096      2.963521
  H      -6.155321     -5.772639      1.613859
  H      -5.647598     -6.819570      2.946834
  H      -3.968712     -5.235810      0.945149
  H      -3.866576     -7.004076      1.222603
  H      -0.857145     -3.659417      1.242490
  H      -2.266661     -4.274999      0.365410
  H      -0.929872     -5.342224      2.885162
  H      -1.367501     -6.227249      1.400997
  C      -2.856263     -1.991619      1.645343
  C      -2.202013     -1.611453      0.426463
  C      -2.269162     -0.343615     -0.107329
  C      -1.602857     -0.139512     -1.438120
  O      -0.660485     -0.822142     -1.801662
  C      -3.024603      0.686002      0.541942
  C      -3.033495      2.088153      0.101519
  O      -2.291932      2.557851     -0.749782
  C      -3.717002      0.345452      1.684891
  C      -3.662519     -0.951265      2.254114
  C      -4.464472     -1.157945      3.385277
  O      -4.584490     -2.237743      4.043490
  C      -6.570076     -4.179315      3.507007
  C      -7.263850     -4.485110      4.681329
  C      -8.504130     -3.910738      4.983738
  C      -9.071107     -4.248556      6.316767
  O      -9.940211     -3.618846      6.891433
  C      -9.104049     -3.008128      4.075714
  C     -10.449701     -2.387944      4.274140
  O     -10.809995     -1.415045      3.631750
  C      -8.425477     -2.723917      2.890324
  C      -7.184667     -3.293916      2.578998
  C      -6.600868     -2.907566      1.275852
  O      -5.593611     -3.375479      0.765867
  C      -2.191435     -5.157969      6.603038
  C      -1.080401     -5.800625      7.219793
  C      -0.662971     -5.495193      8.502993
  C       0.527854     -6.253088      9.016539
  O       1.371675     -6.713131      8.266274
  C      -1.390326     -4.561230      9.302435
  C      -0.944281     -4.110121     10.630108
  O       0.159723     -4.328599     11.107512
  C      -2.545830     -4.012069      8.768376
  C      -2.953171     -4.269133      7.445182
  C      -4.238215     -3.824642      7.038355
  O      -4.701302     -3.904940      5.874825
  H      -1.625332     -2.332148     -0.147319
  H      -2.047250      0.638552     -2.090507
  H      -3.778951      2.730152      0.632154
  H      -4.320197      1.104167      2.192121
  H      -5.082932     -0.319282      3.742402
  H      -6.808361     -5.175797      5.391526
  H      -8.599506     -5.144652      6.792032
  H     -11.115029     -2.873281      5.015555
  H      -8.896155     -2.037372      2.181220
  H      -7.184404     -2.113565      0.750063
  H      -0.474067     -6.520547      6.672112
  H       0.573630     -6.406491     10.113095
  H      -1.703350     -3.509126     11.188418
  H      -3.154478     -3.340058      9.380767
  H      -4.914154     -3.428874      7.817400
  N      -2.197681     -2.829114      4.901022
  H      -2.344137     -1.827960      5.034368
  H      -1.328644     -3.116107      5.353576
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600879981031
  N      -2.728358     -3.231685      2.156457
  C      -1.852720     -4.118474      1.373476
  C      -1.684652     -5.430229      2.093579
  N      -2.976352     -5.790482      2.726632
  C      -4.034864     -6.026624      1.700824
  C      -5.375603     -5.915388      2.378224
  N      -5.300634     -4.759823      3.282249
  Mo     -3.537042     -4.019326      4.012053
  N      -2.534543     -5.410835      5.313329
  C      -1.993073     -6.659829      4.762221
  C      -2.827492     -7.007201      3.566431
  H      -2.062821     -7.470897      5.502135
  H      -0.927266     -6.556151      4.498255
  H      -3.828766     -7.319467      3.886822
  H      -2.380700     -7.814291      2.964311
  H      -6.157355     -5.774112      1.617068
  H      -5.648719     -6.821635      2.949474
  H      -3.971003     -5.237729      0.946858
  H      -3.868617     -7.005880      1.224776
  H      -0.860329     -3.660739      1.240879
  H      -2.271425     -4.275538      0.366168
  H      -0.931353     -5.342009      2.884633
  H      -1.369452     -6.228090      1.401164
  C      -2.858257     -1.992292      1.647987
  C      -2.204814     -1.611202      0.428960
  C      -2.271821     -0.342869     -0.103581
  C      -1.606322     -0.138125     -1.434648
  O      -0.663702     -0.820057     -1.798798
  C      -3.026545      0.686429      0.547052
  C      -3.035727      2.088926      0.107731
  O      -2.290476      2.560731     -0.739165
  C      -3.718453      0.344969      1.690033
  C      -3.664181     -0.952354      2.257996
  C      -4.466486     -1.159882      3.388755
  O      -4.586886     -2.240162      4.046176
  C      -6.570677     -4.179734      3.507296
  C      -7.266991     -4.482446      4.680886
  C      -8.507266     -3.906044      4.979561
  C      -9.077193     -4.239852      6.312295
  O      -9.947175     -3.607938      6.883259
  C      -9.104566     -3.005021      4.068205
  C     -10.449916     -2.382911      4.262692
  O     -10.807436     -1.410392      3.618182
  C      -8.423769     -2.724799      2.883109
  C      -7.182928     -3.296870      2.575654
  C      -6.596672     -2.916669      1.271765
  O      -5.589841     -3.388972      0.764907
  C      -2.188558     -5.158160      6.602981
  C      -1.076098     -5.799587      7.218283
  C      -0.657271     -5.493528      8.500873
  C       0.535129     -6.249892      9.012958
  O       1.377158     -6.711150      8.261393
  C      -1.384527     -4.560175      9.301123
  C      -0.937253     -4.108236     10.628123
  O       0.167221     -4.326265     11.104648
  C      -2.541317     -4.012242      8.768525
  C      -2.950106     -4.269871      7.445863
  C      -4.236164     -3.826767      7.040688
  O      -4.700731     -3.907357      5.877716
  H      -1.628906     -2.331654     -0.145912
  H      -2.050348      0.641056     -2.085970
  H      -3.776220      2.731823      0.644219
  H      -4.321326      1.103376      2.198105
  H      -5.085113     -0.321476      3.746189
  H      -6.813710     -5.172063      5.393507
  H      -8.608377     -5.135870      6.790424
  H     -11.117515     -2.866349      5.003316
  H      -8.892721     -2.040117      2.171073
  H      -7.179435     -2.125489      0.740902
  H      -0.469794     -6.518905      6.669748
  H       0.581839     -6.404334     10.109318
  H      -1.696725     -3.508976     11.187748
  H      -3.149786     -3.340662      9.381564
  H      -4.911601     -3.431926      7.820623
  N      -2.199859     -2.829616      4.902512
  H      -2.347295     -1.828762      5.036694
  H      -1.331851     -3.115807      5.355464
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600884899930
  N      -2.729442     -3.232859      2.156928
  C      -1.855839     -4.120083      1.372288
  C      -1.686834     -5.431623      2.092427
  N      -2.977762     -5.792052      2.726932
  C      -4.036901     -6.029107      1.701835
  C      -5.377293     -5.917369      2.379781
  N      -5.301807     -4.761300      3.283101
  Mo     -3.538312     -4.020817      4.012501
  N      -2.533940     -5.411167      5.312993
  C      -1.992347     -6.660050      4.761954
  C      -2.827748     -7.008381      3.567117
  H      -2.060522     -7.470844      5.502313
  H      -0.926908     -6.555854      4.496594
  H      -3.828691     -7.320688      3.888550
  H      -2.381263     -7.815672      2.965057
  H      -6.159567     -5.776560      1.619086
  H      -5.649766     -6.823308      2.951841
  H      -3.973281     -5.240914      0.947111
  H      -3.870872     -7.008790      1.226620
  H      -0.863392     -3.663098      1.237550
  H      -2.276594     -4.276740      0.365752
  H      -0.932844     -5.342495      2.882754
  H      -1.371865     -6.229667      1.400145
  C      -2.858540     -1.992980      1.649729
  C      -2.205376     -1.611228      0.430763
  C      -2.270802     -0.342097     -0.100009
  C      -1.605493     -0.136583     -1.431030
  O      -0.664847     -0.820229     -1.797012
  C      -3.023757      0.687402      0.552329
  C      -3.030821      2.090547      0.115044
  O      -2.289372      2.561025     -0.735911
  C      -3.716092      0.345228      1.694825
  C      -3.663494     -0.952992      2.261023
  C      -4.467276     -1.161249      3.390618
  O      -4.589559     -2.242280      4.046510
  C      -6.571650     -4.180358      3.507064
  C      -7.269126     -4.482135      4.680185
  C      -8.509418     -3.904936      4.977340
  C      -9.080826     -4.237650      6.309681
  O      -9.950234     -3.604173      6.879822
  C      -9.105452     -3.004194      4.064853
  C     -10.450668     -2.381281      4.257731
  O     -10.806938     -1.408789      3.612488
  C      -8.423520     -2.725127      2.880120
  C      -7.182659     -3.298013      2.574236
  C      -6.594976     -2.919392      1.270485
  O      -5.586374     -3.390809      0.766310
  C      -2.187165     -5.157861      6.602316
  C      -1.073618     -5.798027      7.216839
  C      -0.654336     -5.491510      8.499161
  C       0.539115     -6.246582      9.010630
  O       1.382768     -6.704521      8.258835
  C      -1.382128     -4.558951      9.299854
  C      -0.934572     -4.106477     10.626581
  O       0.170807     -4.322305     11.102008
  C      -2.539871     -4.012246      8.768006
  C      -2.949209     -4.270333      7.445588
  C      -4.236053     -3.828661      7.041271
  O      -4.701441     -3.909692      5.878630
  H      -1.630823     -2.331804     -0.145332
  H      -2.049296      0.643373     -2.081604
  H      -3.774271      2.732623      0.648432
  H      -4.318045      1.103719      2.203861
  H      -5.085729     -0.322806      3.748255
  H      -6.816918     -5.171568      5.393659
  H      -8.612238     -5.132954      6.789337
  H     -11.119587     -2.864573      4.997255
  H      -8.891554     -2.040816      2.167131
  H      -7.176156     -2.127553      0.738879
  H      -0.466933     -6.516660      6.667807
  H       0.587936     -6.398906     10.107186
  H      -1.694106     -3.507361     11.186273
  H      -3.148654     -3.341271      9.381392
  H      -4.911418     -3.434686      7.821699
  N      -2.202736     -2.829409      4.902702
  H      -2.351233     -1.828809      5.037426
  H      -1.333977     -3.114588      5.354526
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600885857914
  N      -2.729029     -3.234426      2.154256
  C      -1.858001     -4.122986      1.368278
  C      -1.688776     -5.434078      2.089112
  N      -2.979216     -5.793906      2.725063
  C      -4.038575     -6.033087      1.700652
  C      -5.378728     -5.919442      2.378612
  N      -5.303058     -4.760600      3.278686
  Mo     -3.539874     -4.021042      4.009043
  N      -2.534301     -5.409290      5.310435
  C      -1.992283     -6.658601      4.760859
  C      -2.828190     -7.008958      3.566917
  H      -2.059704     -7.468375      5.502392
  H      -0.927019     -6.554270      4.494843
  H      -3.828873     -7.321202      3.889253
  H      -2.381664     -7.816912      2.965774
  H      -6.161452     -5.781162      1.617973
  H      -5.650606     -6.823675      2.953613
  H      -3.974936     -5.246709      0.944157
  H      -3.872751     -7.013932      1.227730
  H      -0.865327     -3.667142      1.231487
  H      -2.280819     -4.279686      0.362612
  H      -0.933909     -5.344535      2.878550
  H      -1.374699     -6.232665      1.397052
  C      -2.855541     -1.993773      1.648303
  C      -2.201626     -1.612269      0.429649
  C      -2.262845     -0.342029     -0.098977
  C      -1.597203     -0.136346     -1.429811
  O      -0.658291     -0.821789     -1.796947
  C      -3.012391      0.688793      0.555229
  C      -3.014166      2.092768      0.120624
  O      -2.271197      2.561843     -0.729783
  C      -3.706748      0.346671      1.696489
  C      -3.658611     -0.952747      2.260434
  C      -4.466058     -1.161167      3.387466
  O      -4.592973     -2.243089      4.041020
  C      -6.573441     -4.181512      3.505445
  C      -7.267663     -4.486075      4.679760
  C      -8.508087     -3.911247      4.980893
  C      -9.075901     -4.247518      6.313898
  O      -9.945883     -3.617379      6.886831
  C      -9.107465     -3.009553      4.071620
  C     -10.453138     -2.388960      4.268766
  O     -10.811896     -1.415061      3.627037
  C      -8.428340     -2.726594      2.886223
  C      -7.187414     -3.297062      2.576214
  C      -6.602743     -2.912001      1.272999
  O      -5.595276     -3.380569      0.764042
  C      -2.188731     -5.154924      6.599942
  C      -1.074761     -5.793442      7.215385
  C      -0.656546     -5.485742      8.497785
  C       0.537581     -6.239002      9.010292
  O       1.381153     -6.697990      8.259058
  C      -1.386005     -4.553727      9.297585
  C      -0.939755     -4.100094     10.624343
  O       0.165766     -4.314014     11.100308
  C      -2.544212     -4.008842      8.764857
  C      -2.952522     -4.268109      7.442370
  C      -4.240027     -3.828654      7.037397
  O      -4.705056     -3.910932      5.874758
  H      -1.629788     -2.333896     -0.147832
  H      -2.038355      0.646493     -2.078720
  H      -3.756360      2.736336      0.653942
  H      -4.306901      1.106080      2.206298
  H      -5.083777     -0.321938      3.744553
  H      -6.812668     -5.175906      5.391092
  H      -8.605246     -5.143476      6.790289
  H     -11.119094     -2.873721      5.009998
  H      -8.898566     -2.040734      2.176168
  H      -7.187119     -2.120002      0.745155
  H      -0.466917     -6.511571      6.666976
  H       0.584640     -6.392805     10.106725
  H      -1.700215     -3.501388     11.183216
  H      -3.154264     -3.338487      9.377663
  H      -4.916095     -3.435411      7.817604
  N      -2.207634     -2.826764      4.900074
  H      -2.358186     -1.826625      5.035825
  H      -1.336152     -3.110318      5.349146
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600886783330
  N      -2.729817     -3.235176      2.154824
  C      -1.859840     -4.123864      1.367938
  C      -1.690051     -5.434859      2.088765
  N      -2.980035     -5.794854      2.725567
  C      -4.039810     -6.034541      1.701675
  C      -5.379710     -5.920503      2.380033
  N      -5.303685     -4.761314      3.279651
  Mo     -3.540510     -4.022008      4.009842
  N      -2.533428     -5.409582      5.310405
  C      -1.991541     -6.658925      4.760809
  C      -2.828190     -7.009739      3.567497
  H      -2.058252     -7.468485      5.502634
  H      -0.926478     -6.554508      4.494001
  H      -3.828611     -7.322113      3.890553
  H      -2.381892     -7.817716      2.966222
  H      -6.162707     -5.782451      1.619632
  H      -5.651394     -6.824482      2.955524
  H      -3.976279     -5.248634      0.944671
  H      -3.874198     -7.015667      1.229277
  H      -0.867158     -3.668355      1.230034
  H      -2.283728     -4.280420      0.362695
  H      -0.934753     -5.344901      2.877757
  H      -1.376151     -6.233522      1.396722
  C      -2.856407     -1.994352      1.649436
  C      -2.202976     -1.612472      0.430616
  C      -2.263814     -0.341922     -0.097263
  C      -1.598659     -0.135856     -1.428278
  O      -0.660454     -0.821797     -1.796290
  C      -3.012656      0.688861      0.557840
  C      -3.014159      2.093056      0.123969
  O      -2.269224      2.563017     -0.724229
  C      -3.706837      0.346335      1.699082
  C      -3.659111     -0.953440      2.262295
  C      -4.466957     -1.162203      3.388986
  O      -4.594518     -2.244316      4.042131
  C      -6.573912     -4.181392      3.505260
  C      -7.269145     -4.484724      4.679287
  C      -8.509613     -3.909190      4.978925
  C      -9.078656     -4.244071      6.311745
  O      -9.947664     -3.612065      6.884113
  C      -9.107972     -3.008095      4.068389
  C     -10.453498     -2.386695      4.264015
  O     -10.812545     -1.415288      3.618682
  C      -8.427898     -2.726555      2.883193
  C      -7.186939     -3.297772      2.574683
  C      -6.601194     -2.914510      1.271419
  O      -5.592143     -3.382343      0.764915
  C      -2.187348     -5.155037      6.599793
  C      -1.072639     -5.792838      7.214576
  C      -0.653931     -5.484892      8.496762
  C       0.541002     -6.237300      9.008634
  O       1.385662     -6.693822      8.257111
  C      -1.383611     -4.553414      9.296961
  C      -0.936969     -4.099494     10.623500
  O       0.168709     -4.313256     11.099166
  C      -2.542497     -4.009305      8.764899
  C      -2.951327     -4.268773      7.442606
  C      -4.239408     -3.830260      7.038395
  O      -4.705088     -3.912639      5.876019
  H      -1.631828     -2.334111     -0.147530
  H      -2.039980      0.647242     -2.076759
  H      -3.753730      2.737217      0.660207
  H      -4.306639      1.105687      2.209393
  H      -5.084604     -0.322922      3.746092
  H      -6.815028     -5.174141      5.391560
  H      -8.607570     -5.138770      6.790065
  H     -11.121812     -2.873092      5.002045
  H      -8.897357     -2.041270      2.172079
  H      -7.183675     -2.121371      0.743196
  H      -0.464637     -6.510504      6.665737
  H       0.590017     -6.389094     10.105261
  H      -1.697825     -3.501979     11.183108
  H      -3.152682     -3.339411      9.378077
  H      -4.915328     -3.437697      7.819074
  N      -2.209204     -2.826726      4.900777
  H      -2.360519     -1.826815      5.037233
  H      -1.337488     -3.109762      5.349344
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600887266739
  N      -2.731291     -3.235369      2.157499
  C      -1.861856     -4.123458      1.369550
  C      -1.690948     -5.434521      2.089925
  N      -2.980293     -5.795360      2.727502
  C      -4.040682     -6.034960      1.704192
  C      -5.380258     -5.921572      2.383313
  N      -5.303862     -4.763378      3.283982
  Mo     -3.540669     -4.023552      4.013254
  N      -2.531265     -5.410879      5.311788
  C      -1.989617     -6.659922      4.761303
  C      -2.827313     -7.010609      3.568670
  H      -2.055217     -7.469697      5.502989
  H      -0.924863     -6.555175      4.493352
  H      -3.827345     -7.323380      3.892587
  H      -2.381355     -7.818225      2.966669
  H      -6.163559     -5.782576      1.623345
  H      -5.651739     -6.826161      2.957962
  H      -3.977498     -5.248869      0.947251
  H      -3.875172     -7.015910      1.231444
  H      -0.869332     -3.667875      1.230611
  H      -2.286681     -4.279698      0.364639
  H      -0.935356     -5.343886      2.878591
  H      -1.376733     -6.232960      1.397786
  C      -2.859401     -1.994566      1.652687
  C      -2.207202     -1.611640      0.433511
  C      -2.269563     -0.341009     -0.093886
  C      -1.605301     -0.134004     -1.425180
  O      -0.666710     -0.819051     -1.793800
  C      -3.018945      0.688873      0.562006
  C      -3.022494      2.093147      0.128410
  O      -2.279497      2.564033     -0.720975
  C      -3.711865      0.345357      1.703713
  C      -3.662483     -0.954533      2.266578
  C      -4.469316     -1.164097      3.393818
  O      -4.595687     -2.246237      4.047193
  C      -6.573558     -4.181011      3.505712
  C      -7.272262     -4.479718      4.678853
  C      -8.512668     -3.901314      4.973263
  C      -9.085701     -4.230335      6.305794
  O      -9.955682     -3.595072      6.873092
  C      -9.107502     -3.002685      4.057973
  C     -10.452672     -2.378782      4.248072
  O     -10.806840     -1.406025      3.602090
  C      -8.424391     -2.726892      2.873150
  C      -7.183446     -3.301046      2.569977
  C      -6.594432     -2.926254      1.265714
  O      -5.585533     -3.399441      0.763787
  C      -2.183694     -5.156623      6.600879
  C      -1.067803     -5.793863      7.213975
  C      -0.647757     -5.486157      8.495789
  C       0.548496     -6.237713      9.005823
  O       1.391315     -6.695154      8.252767
  C      -1.377174     -4.555571      9.297260
  C      -0.929393     -4.101787     10.623498
  O       0.177053     -4.314613     11.097781
  C      -2.537087     -4.012025      8.766830
  C      -2.947292     -4.271183      7.444881
  C      -4.236104     -3.833356      7.042363
  O      -4.703093     -3.915269      5.880434
  H      -1.635789     -2.332620     -0.145195
  H      -2.047295      0.649248     -2.073033
  H      -3.762736      2.736177      0.665097
  H      -4.312061      1.104005      2.214604
  H      -5.087366     -0.325258      3.751281
  H      -6.821142     -5.167508      5.394553
  H      -8.618329     -5.124759      6.788246
  H     -11.122822     -2.860482      4.987537
  H      -8.891500     -2.044355      2.157865
  H      -7.175154     -2.136042      0.731199
  H      -0.459950     -6.510760      6.663965
  H       0.598557     -6.390869     10.102200
  H      -1.690114     -3.505040     11.184110
  H      -3.146982     -3.342783      9.381003
  H      -4.911483     -3.441772      7.823990
  N      -2.209559     -2.827807      4.903746
  H      -2.361270     -1.828061      5.040817
  H      -1.338917     -3.110658      5.353003
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600889889747
  N      -2.730666     -3.235790      2.156232
  C      -1.861994     -4.124445      1.368096
  C      -1.691281     -5.435336      2.088813
  N      -2.980627     -5.795789      2.726641
  C      -4.040946     -6.036041      1.703406
  C      -5.380518     -5.921733      2.382315
  N      -5.304131     -4.762503      3.281784
  Mo     -3.540972     -4.023211      4.011688
  N      -2.531548     -5.409926      5.310794
  C      -1.989838     -6.659228      4.760929
  C      -2.827588     -7.010547      3.568516
  H      -2.055441     -7.468613      5.503034
  H      -0.925087     -6.554585      4.492933
  H      -3.827612     -7.323130      3.892639
  H      -2.381653     -7.818504      2.966952
  H      -6.163868     -5.783710      1.622255
  H      -5.651921     -6.825651      2.958045
  H      -3.977525     -5.250696      0.945776
  H      -3.875593     -7.017484      1.231599
  H      -0.869345     -3.669296      1.228660
  H      -2.287315     -4.280769      0.363406
  H      -0.935515     -5.344661      2.877298
  H      -1.377358     -6.234007      1.396808
  C      -2.857835     -1.994813      1.651587
  C      -2.205200     -1.612219      0.432535
  C      -2.266184     -0.341354     -0.094481
  C      -1.601654     -0.134531     -1.425687
  O      -0.663587     -0.820229     -1.794472
  C      -3.014597      0.689065      0.561697
  C      -3.016322      2.093535      0.128734
  O      -2.273092      2.563672     -0.720864
  C      -3.708306      0.345803      1.702994
  C      -3.660393     -0.954337      2.265433
  C      -4.468448     -1.163682      3.391873
  O      -4.596366     -2.245927      4.044762
  C      -6.574061     -4.181089      3.505137
  C      -7.271174     -4.481736      4.678732
  C      -8.511634     -3.904640      4.975418
  C      -9.082919     -4.236178      6.308086
  O      -9.953274     -3.602945      6.877064
  C      -9.108080     -3.004979      4.062229
  C     -10.453404     -2.382191      4.254836
  O     -10.809595     -1.409782      3.609445
  C      -8.426304     -2.726577      2.877263
  C      -7.185321     -3.299379      2.571728
  C      -6.597525     -2.920034      1.268236
  O      -5.589239     -3.391454      0.763498
  C      -2.184716     -5.155480      6.600064
  C      -1.068952     -5.792397      7.213735
  C      -0.649601     -5.484496      8.495731
  C       0.546543     -6.235785      9.006408
  O       1.390230     -6.692471      8.253876
  C      -1.379659     -4.554048      9.296783
  C      -0.932629     -4.100088     10.623211
  O       0.173752     -4.312350     11.097896
  C      -2.539482     -4.010876      8.765777
  C      -2.949002     -4.270243      7.443665
  C      -4.237837     -3.832906      7.040583
  O      -4.704391     -3.915178      5.878530
  H      -1.634515     -2.333646     -0.146337
  H      -2.042826      0.649414     -2.073251
  H      -3.756767      2.737005      0.664604
  H      -4.307963      1.104848      2.213927
  H      -5.086224     -0.324478      3.748959
  H      -6.818728     -5.170186      5.392967
  H      -8.614782     -5.131420      6.788270
  H     -11.122963     -2.866373      4.993210
  H      -8.894379     -2.042710      2.163879
  H      -7.180515     -2.130168      0.735685
  H      -0.460665     -6.509189      6.664067
  H       0.596240     -6.388590     10.102852
  H      -1.693675     -3.503291     11.183329
  H      -3.149877     -3.341813      9.379651
  H      -4.913599     -3.441440      7.821946
  N      -2.210785     -2.826724      4.902461
  H      -2.362912     -1.827043      5.039552
  H      -1.338967     -3.109169      5.350594
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600886621910
  N      -2.730333     -3.236440      2.155060
  C      -1.862472     -4.125543      1.366595
  C      -1.691720     -5.436241      2.087644
  N      -2.980960     -5.796526      2.725839
  C      -4.041236     -6.037716      1.702800
  C      -5.380773     -5.922534      2.381552
  N      -5.304499     -4.762113      3.279628
  Mo     -3.541501     -4.023227      4.010264
  N      -2.531427     -5.408992      5.309713
  C      -1.989581     -6.658559      4.760508
  C      -2.827524     -7.010712      3.568456
  H      -2.055066     -7.467476      5.503125
  H      -0.924872     -6.553955      4.492362
  H      -3.827436     -7.323270      3.892968
  H      -2.381568     -7.818965      2.967298
  H      -6.164211     -5.785666      1.621396
  H      -5.652027     -6.825713      2.958498
  H      -3.977663     -5.253275      0.944307
  H      -3.875966     -7.019724      1.232112
  H      -0.869751     -3.670754      1.226523
  H      -2.288407     -4.282004      0.362185
  H      -0.935722     -5.345407      2.875877
  H      -1.378015     -6.235104      1.395758
  C      -2.856769     -1.995253      1.650723
  C      -2.203816     -1.612801      0.431781
  C      -2.263507     -0.341647     -0.094688
  C      -1.598770     -0.134782     -1.425803
  O      -0.661596     -0.821453     -1.795090
  C      -3.011009      0.689171      0.561940
  C      -3.011131      2.093875      0.129752
  O      -2.266531      2.563838     -0.718749
  C      -3.705448      0.345965      1.702798
  C      -3.658905     -0.954489      2.264665
  C      -4.468299     -1.163791      3.390197
  O      -4.597805     -2.246137      4.042592
  C      -6.574703     -4.181551      3.504114
  C      -7.270423     -4.483429      4.678217
  C      -8.510984     -3.907446      4.976593
  C      -9.080805     -4.240628      6.309489
  O      -9.949474     -3.607248      6.880855
  C      -9.108952     -3.007430      4.064795
  C     -10.454587     -2.385868      4.259172
  O     -10.811054     -1.411374      3.617089
  C      -8.428327     -2.727196      2.879616
  C      -7.187265     -3.298857      2.572301
  C      -6.600751     -2.916389      1.269156
  O      -5.590042     -3.382713      0.764594
  C      -2.185363     -5.154330      6.599184
  C      -1.069502     -5.790616      7.213330
  C      -0.650823     -5.482402      8.495478
  C       0.545573     -6.232969      9.006633
  O       1.389105     -6.690312      8.254335
  C      -1.381753     -4.552334      9.296177
  C      -0.935528     -4.098066     10.622775
  O       0.170684     -4.309907     11.098034
  C      -2.541703     -4.009898      8.764697
  C      -2.950559     -4.269566      7.442446
  C      -4.239642     -3.833211      7.038957
  O      -4.705853     -3.915943      5.876830
  H      -1.633889     -2.334594     -0.147381
  H      -2.039479      0.649608     -2.073129
  H      -3.750619      2.737985      0.666164
  H      -4.304657      1.105288      2.213843
  H      -5.085921     -0.324257      3.746796
  H      -6.816748     -5.172041      5.391523
  H      -8.609731     -5.134435      6.789466
  H     -11.122314     -2.869918      4.999290
  H      -8.897331     -2.042628      2.167514
  H      -7.182434     -2.122857      0.740644
  H      -0.460593     -6.507083      6.663924
  H       0.594315     -6.386688     10.102992
  H      -1.697239     -3.501907     11.182670
  H      -3.152766     -3.341242      9.378350
  H      -4.915844     -3.442173      7.820163
  N      -2.212752     -2.825538      4.901453
  H      -2.365713     -1.826031      5.038852
  H      -1.339742     -3.107339      5.348438
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600890274080
  N      -2.730811     -3.236272      2.156029
  C      -1.862870     -4.125097      1.367376
  C      -1.691933     -5.435916      2.088171
  N      -2.981065     -5.796422      2.726454
  C      -4.041547     -6.037289      1.703577
  C      -5.380977     -5.922519      2.382655
  N      -5.304495     -4.762655      3.281353
  Mo     -3.541432     -4.023567      4.011472
  N      -2.530835     -5.409540      5.310212
  C      -1.989240     -6.659052      4.760616
  C      -2.827465     -7.010867      3.568649
  H      -2.054671     -7.468117      5.503078
  H      -0.924573     -6.554513      4.492288
  H      -3.827300     -7.323528      3.893309
  H      -2.381651     -7.818940      2.967144
  H      -6.164473     -5.785026      1.622641
  H      -5.652319     -6.826039      2.959032
  H      -3.978142     -5.252530      0.945353
  H      -3.876313     -7.019079      1.232439
  H      -0.870192     -3.670195      1.227313
  H      -2.288816     -4.281438      0.362953
  H      -0.935897     -5.345116      2.876378
  H      -1.378182     -6.234655      1.396163
  C      -2.857717     -1.995071      1.651875
  C      -2.205107     -1.612276      0.432856
  C      -2.265346     -0.341117     -0.093501
  C      -1.600812     -0.133920     -1.424650
  O      -0.663303     -0.820114     -1.793942
  C      -3.013128      0.689383      0.563297
  C      -3.014075      2.094084      0.131103
  O      -2.270242      2.564358     -0.717899
  C      -3.707132      0.345873      1.704331
  C      -3.659955     -0.954579      2.266147
  C      -4.468852     -1.164123      3.391984
  O      -4.597800     -2.246462      4.044506
  C      -6.574499     -4.181284      3.504618
  C      -7.271206     -4.481238      4.678621
  C      -8.511670     -3.904135      4.975267
  C      -9.082564     -4.234804      6.308321
  O      -9.952341     -3.600851      6.877373
  C      -9.108550     -3.005196      4.061680
  C     -10.453933     -2.382541      4.254296
  O     -10.810087     -1.409945      3.609174
  C      -8.427149     -2.727416      2.876358
  C      -7.186187     -3.300257      2.570815
  C      -6.598987     -2.921747      1.266828
  O      -5.590286     -3.392650      0.762444
  C      -2.184220     -5.155074      6.599582
  C      -1.068121     -5.791462      7.213163
  C      -0.648876     -5.483403      8.495167
  C       0.547760     -6.234024      9.005705
  O       1.391409     -6.690546      8.253033
  C      -1.379445     -4.553419      9.296283
  C      -0.932672     -4.099297     10.622756
  O       0.173774     -4.311079     11.097494
  C      -2.539613     -4.010896      8.765364
  C      -2.949033     -4.270384      7.443246
  C      -4.238279     -3.833978      7.040364
  O      -4.704954     -3.916452      5.878392
  H      -1.635021     -2.333817     -0.146457
  H      -2.041463      0.650783     -2.071646
  H      -3.753918      2.737758      0.667555
  H      -4.306528      1.104948      2.215527
  H      -5.086570     -0.324732      3.748764
  H      -6.818399     -5.169050      5.393239
  H      -8.613642     -5.129179      6.789351
  H     -11.123240     -2.866437      4.993093
  H      -8.895511     -2.044089      2.162644
  H      -7.181211     -2.130919      0.734864
  H      -0.459463     -6.507863      6.663393
  H       0.597661     -6.386811     10.102141
  H      -1.694120     -3.503094     11.182963
  H      -3.150395     -3.342294      9.379357
  H      -4.914188     -3.443120      7.821908
  N      -2.212481     -2.826043      4.902644
  H      -2.365500     -1.826600      5.040408
  H      -1.340116     -3.107977      5.350169
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668082-4CVa/orca E -6313.600890023965
  N      -2.731072     -3.236521      2.156757
  C      -1.863397     -4.125302      1.367853
  C      -1.692156     -5.436046      2.088661
  N      -2.981128     -5.796700      2.727132
  C      -4.041707     -6.037569      1.704310
  C      -5.381096     -5.922622      2.383377
  N      -5.304568     -4.762984      3.282309
  Mo     -3.541388     -4.023940      4.012460
  N      -2.530156     -5.409757      5.310724
  C      -1.988688     -6.659251      4.760957
  C      -2.827314     -7.011131      3.569314
  H      -2.053642     -7.468312      5.503459
  H      -0.924155     -6.554614      4.492106
  H      -3.827066     -7.323687      3.894330
  H      -2.381735     -7.819284      2.967745
  H      -6.164626     -5.785017      1.623433
  H      -5.652359     -6.826239      2.959649
  H      -3.978139     -5.252994      0.945902
  H      -3.876642     -7.019482      1.233373
  H      -0.870745     -3.670485      1.227317
  H      -2.289726     -4.281587      0.363569
  H      -0.936087     -5.344876      2.876801
  H      -1.378241     -6.234788      1.396741
  C      -2.858455     -1.995431      1.652565
  C      -2.206160     -1.612487      0.433419
  C      -2.267078     -0.341444     -0.093133
  C      -1.602817     -0.134222     -1.424425
  O      -0.665312     -0.820315     -1.793904
  C      -3.015247      0.688808      0.563612
  C      -3.016924      2.093460      0.131250
  O      -2.273443      2.564025     -0.717896
  C      -3.708844      0.345152      1.704850
  C      -3.661003     -0.955202      2.266866
  C      -4.469527     -1.164760      3.392964
  O      -4.597988     -2.246910      4.045898
  C      -6.574366     -4.180846      3.504634
  C      -7.272385     -4.480634      4.677911
  C      -8.512889     -3.903004      4.973352
  C      -9.085372     -4.233568      6.305730
  O      -9.955489     -3.599219      6.873838
  C      -9.108442     -3.003663      4.059289
  C     -10.453711     -2.380389      4.250674
  O     -10.808474     -1.407091      3.605850
  C      -8.425733     -2.726051      2.874681
  C      -7.184687     -3.299383      2.570352
  C      -6.595571     -2.920232      1.267394
  O      -5.585869     -3.390520      0.764445
  C      -2.183131     -5.155377      6.599998
  C      -1.066666     -5.791534      7.213119
  C      -0.647183     -5.483625      8.495074
  C       0.549787     -6.234008      9.005153
  O       1.393202     -6.690393      8.252132
  C      -1.377808     -4.554016      9.296587
  C      -0.930859     -4.100019     10.623055
  O       0.175775     -4.311494     11.097479
  C      -2.538252     -4.011658      8.766095
  C      -2.947948     -4.270997      7.444024
  C      -4.237355     -3.834799      7.041503
  O      -4.704273     -3.917203      5.879601
  H      -1.635753     -2.333876     -0.145779
  H      -2.044238      0.649795     -2.071722
  H      -3.756924      2.736849      0.667832
  H      -4.308420      1.104062      2.216077
  H      -5.087434     -0.325479      3.749670
  H      -6.820757     -5.168900      5.392815
  H      -8.617727     -5.128465      6.787021
  H     -11.124231     -2.864479      4.988248
  H      -8.892983     -2.042338      2.160611
  H      -7.177914     -2.130239      0.734322
  H      -0.457943     -6.507618      6.663007
  H       0.600009     -6.387080     10.101529
  H      -1.692366     -3.504150     11.183535
  H      -3.149028     -3.343310      9.380365
  H      -4.913223     -3.444206      7.823210
  N      -2.212288     -2.826307      4.903102
  H      -2.365144     -1.826801      5.040556
  H      -1.339804     -3.108180      5.350314
