109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.032308897512
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  H      -5.207023     -2.259268      5.904948
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.074890728336
  N      -3.636488     -3.721514      1.926817
  C      -3.516475     -4.846123      1.021841
  C      -2.858005     -6.042930      1.719305
  N      -3.586049     -6.298232      2.970155
  C      -4.850860     -7.007242      2.715233
  C      -5.855346     -6.596294      3.787408
  N      -5.901790     -5.146918      3.836819
  Mo     -4.074486     -4.342487      3.864615
  N      -2.986059     -5.165692      5.393360
  C      -2.003652     -6.058917      4.818381
  C      -2.753876     -7.045311      3.925049
  H      -1.440698     -6.637700      5.560076
  H      -1.248337     -5.514698      4.218832
  H      -3.411044     -7.633327      4.574203
  H      -2.069487     -7.731988      3.403631
  H      -6.820474     -7.062943      3.564011
  H      -5.516493     -7.001936      4.760596
  H      -5.241958     -6.684016      1.747028
  H      -4.695705     -8.096664      2.687637
  H      -2.943941     -4.625228      0.114763
  H      -4.524559     -5.141087      0.689199
  H      -1.823801     -5.778349      1.970625
  H      -2.842588     -6.935884      1.071242
  C       1.233090     -1.742731      2.775462
  N      -0.046093     -1.067077      2.947467
  C      -0.978076     -1.781460      3.810240
  C      -1.696978     -2.943573      3.119512
  C      -2.604902     -2.676456      1.880140
  C      -1.709259     -2.597766      0.622251
  C      -2.428492     -2.169220     -0.661553
  C      -3.170159     -0.849712     -0.458451
  C      -4.112908     -0.988466      0.733442
  C      -3.316237     -1.308231      1.997777
  C     -10.436459     -5.852814      6.165868
  N      -9.161679     -6.411462      5.740932
  C      -8.004498     -5.617895      6.144904
  C      -7.765337     -4.349271      5.312172
  C      -7.229549     -4.512317      3.851894
  C      -8.307870     -5.252744      3.022655
  C      -8.023400     -5.333764      1.519286
  C      -7.471509     -4.005817      0.975770
  C      -7.838654     -2.865124      1.920403
  C      -7.105492     -3.068870      3.246639
  C      -3.630812     -0.761520      8.564230
  N      -3.054991     -1.658471      7.569479
  C      -2.225371     -2.719972      8.147698
  C      -1.904091     -3.757027      7.072931
  C      -2.918925     -4.935415      6.847130
  C      -2.419391     -6.186020      7.619992
  C      -2.563365     -6.072619      9.140695
  C      -4.001726     -5.755802      9.584845
  C      -4.917204     -5.624922      8.373152
  C      -4.363293     -4.621978      7.359363
  H       1.742529     -1.959350      3.732240
  H       1.886583     -1.116517      2.162515
  H       1.076632     -2.690191      2.250893
  H       0.118118     -0.141109      3.337963
  H      -0.452765     -2.190807      4.698431
  H      -1.721668     -1.061620      4.171063
  H      -0.955123     -3.699938      2.834905
  H      -2.394089     -3.384443      3.864584
  H      -1.187773     -3.551180      0.460378
  H      -0.946563     -1.847679      0.856804
  H      -1.687872     -2.071248     -1.465362
  H      -3.156773     -2.927905     -0.972833
  H      -3.730528     -0.590879     -1.364766
  H      -2.449323     -0.044900     -0.263494
  H      -4.682550     -0.063172      0.881103
  H      -4.823728     -1.804462      0.548942
  H      -4.002768     -1.341241      2.851342
  H      -2.570588     -0.522655      2.157161
  H     -10.487681     -5.660653      7.253921
  H     -10.612157     -4.906491      5.645511
  H     -11.237500     -6.545096      5.893194
  H      -9.066738     -7.347473      6.131196
  H      -8.103917     -5.300971      7.203527
  H      -7.118723     -6.255998      6.074261
  H      -7.029039     -3.752148      5.868422
  H      -8.695215     -3.771711      5.267013
  H      -8.494532     -6.246469      3.433232
  H      -9.237366     -4.694817      3.170871
  H      -8.963530     -5.582735      1.011827
  H      -7.321108     -6.147993      1.308772
  H      -7.849579     -3.817367     -0.035520
  H      -6.376853     -4.044456      0.927196
  H      -8.925820     -2.822487      2.062473
  H      -7.526957     -1.905861      1.490621
  H      -6.039897     -2.921108      3.051205
  H      -7.444323     -2.318392      3.969706
  H      -4.321649     -1.334588      9.192621
  H      -4.194986      0.023764      8.053616
  H      -2.877584     -0.288845      9.216803
  H      -2.472685     -1.116249      6.926704
  H      -2.779708     -3.166651      8.979727
  H      -1.285015     -2.314720      8.565828
  H      -1.823914     -3.219968      6.120979
  H      -0.917382     -4.191501      7.273607
  H      -1.356749     -6.356996      7.411303
  H      -2.970876     -7.062421      7.259149
  H      -2.233500     -7.020677      9.580026
  H      -1.875554     -5.300190      9.501743
  H      -4.381445     -6.539881     10.249480
  H      -4.024229     -4.817271     10.152110
  H      -5.907791     -5.287600      8.699263
  H      -5.049838     -6.605058      7.900378
  H      -4.411415     -3.627570      7.805971
  H      -4.997050     -4.639262      6.476957
  N      -4.793019     -2.888222      5.111075
  H      -5.156455     -2.165866      5.736005
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.110792551459
  N      -3.637935     -3.726180      1.945045
  C      -3.521485     -4.850235      1.019455
  C      -2.857873     -6.048500      1.700242
  N      -3.589304     -6.311994      2.961903
  C      -4.863844     -7.021922      2.705842
  C      -5.860065     -6.610478      3.780468
  N      -5.898963     -5.150196      3.829340
  Mo     -4.077729     -4.342264      3.870717
  N      -2.991703     -5.174578      5.382185
  C      -2.000930     -6.080331      4.806049
  C      -2.750736     -7.068386      3.920244
  H      -1.438558     -6.655712      5.550291
  H      -1.244641     -5.537189      4.207497
  H      -3.410466     -7.657492      4.569455
  H      -2.068957     -7.756990      3.396044
  H      -6.829424     -7.069787      3.556484
  H      -5.528019     -7.017678      4.755658
  H      -5.255865     -6.693905      1.736690
  H      -4.709428     -8.112129      2.673088
  H      -2.953284     -4.615591      0.111506
  H      -4.532260     -5.140714      0.685213
  H      -1.820813     -5.785722      1.951955
  H      -2.842874     -6.939714      1.048221
  C       1.252960     -1.742707      2.780437
  N      -0.027173     -1.061360      2.961727
  C      -0.958197     -1.777813      3.826464
  C      -1.680095     -2.936065      3.132680
  C      -2.595256     -2.670333      1.898599
  C      -1.714110     -2.601290      0.631558
  C      -2.445947     -2.168551     -0.647121
  C      -3.179410     -0.840840     -0.435694
  C      -4.111121     -0.971878      0.769450
  C      -3.303317     -1.298844      2.028375
  C     -10.433834     -5.841946      6.181045
  N      -9.157356     -6.409439      5.756981
  C      -7.997296     -5.605830      6.148941
  C      -7.766438     -4.344532      5.299838
  C      -7.239284     -4.507965      3.838601
  C      -8.304825     -5.263256      3.004147
  C      -8.019845     -5.345036      1.498525
  C      -7.485764     -4.007916      0.948970
  C      -7.871137     -2.869057      1.895604
  C      -7.134035     -3.056380      3.225417
  C      -3.652319     -0.759315      8.561082
  N      -3.076489     -1.656712      7.561550
  C      -2.232924     -2.712642      8.137930
  C      -1.909799     -3.752590      7.064853
  C      -2.922905     -4.935921      6.852499
  C      -2.415684     -6.185885      7.622825
  C      -2.547308     -6.066975      9.146529
  C      -3.984389     -5.750161      9.607424
  C      -4.912690     -5.623533      8.403517
  C      -4.370325     -4.621714      7.378805
  H       1.767728     -1.968588      3.736040
  H       1.910904     -1.115657      2.166516
  H       1.094934     -2.690826      2.248288
  H       0.138008     -0.135919      3.357946
  H      -0.433622     -2.194824      4.713841
  H      -1.702435     -1.057603      4.193725
  H      -0.942078     -3.699725      2.844325
  H      -2.372470     -3.373818      3.884974
  H      -1.197083     -3.561329      0.468399
  H      -0.941711     -1.853713      0.860033
  H      -1.711855     -2.077442     -1.461432
  H      -3.184808     -2.925642     -0.951942
  H      -3.748926     -0.576771     -1.338735
  H      -2.448578     -0.037581     -0.249018
  H      -4.676876     -0.041944      0.925509
  H      -4.831916     -1.784900      0.588603
  H      -3.981888     -1.329958      2.894501
  H      -2.548996     -0.515818      2.185175
  H     -10.481803     -5.633869      7.269800
  H     -10.616106     -4.898189      5.649198
  H     -11.241802     -6.537067      5.921073
  H      -9.061931     -7.342700      6.159102
  H      -8.090671     -5.273191      7.205863
  H      -7.107376     -6.246273      6.085134
  H      -7.027366     -3.735697      5.846688
  H      -8.701096     -3.767815      5.251889
  H      -8.484182     -6.259574      3.420424
  H      -9.242152     -4.712524      3.152313
  H      -8.959497     -5.607599      0.991199
  H      -7.307311     -6.155815      1.288035
  H      -7.867450     -3.826654     -0.065347
  H      -6.387007     -4.031891      0.896519
  H      -8.962708     -2.843761      2.037326
  H      -7.575403     -1.901447      1.464806
  H      -6.075899     -2.881464      3.023413
  H      -7.480702     -2.310697      3.953566
  H      -4.337153     -1.336771      9.199104
  H      -4.229765      0.024457      8.054609
  H      -2.897340     -0.276276      9.211030
  H      -2.502828     -1.112990      6.909742
  H      -2.780827     -3.159930      8.978951
  H      -1.290625     -2.300974      8.551238
  H      -1.836447     -3.215754      6.110857
  H      -0.916248     -4.184097      7.259375
  H      -1.351588     -6.356166      7.406698
  H      -2.969532     -7.067792      7.266388
  H      -2.208904     -7.015192      9.585712
  H      -1.853814     -5.290299      9.499428
  H      -4.356460     -6.533992     10.281937
  H      -4.002287     -4.807064     10.174293
  H      -5.904209     -5.285492      8.737751
  H      -5.049634     -6.609494      7.934240
  H      -4.414151     -3.621131      7.819605
  H      -5.018486     -4.639916      6.506362
  N      -4.719075     -2.932536      5.004274
  H      -5.072858     -2.191423      5.615291
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.135630594940
  N      -3.637982     -3.731105      1.970888
  C      -3.524797     -4.851981      1.029075
  C      -2.858952     -6.055559      1.691901
  N      -3.592125     -6.329652      2.956954
  C      -4.871542     -7.037856      2.698430
  C      -5.861606     -6.625134      3.775267
  N      -5.895230     -5.158277      3.825431
  Mo     -4.082314     -4.344454      3.881701
  N      -3.000442     -5.188977      5.370493
  C      -2.004118     -6.102858      4.796704
  C      -2.751677     -7.093209      3.915622
  H      -1.443354     -6.672748      5.546254
  H      -1.247310     -5.559100      4.200962
  H      -3.414622     -7.683492      4.561624
  H      -2.071615     -7.782244      3.389418
  H      -6.834765     -7.075738      3.550936
  H      -5.536360     -7.033116      4.751697
  H      -5.262111     -6.705200      1.729330
  H      -4.717724     -8.128265      2.660380
  H      -2.960625     -4.601978      0.122654
  H      -4.537005     -5.135618      0.692846
  H      -1.820821     -5.796274      1.946068
  H      -2.844547     -6.943485      1.035217
  C       1.265178     -1.737437      2.783009
  N      -0.013501     -1.053456      2.972504
  C      -0.940029     -1.771725      3.842599
  C      -1.664090     -2.929384      3.150601
  C      -2.588764     -2.666030      1.922991
  C      -1.724216     -2.605655      0.646528
  C      -2.469386     -2.171233     -0.625149
  C      -3.195850     -0.838982     -0.406629
  C      -4.114679     -0.962660      0.810381
  C      -3.295330     -1.294316      2.061442
  C     -10.422158     -5.820207      6.189391
  N      -9.148922     -6.398104      5.764629
  C      -7.984820     -5.594316      6.149843
  C      -7.757982     -4.339137      5.291744
  C      -7.240475     -4.504815      3.831158
  C      -8.300415     -5.265788      2.996238
  C      -8.016896     -5.349858      1.490036
  C      -7.488940     -4.010698      0.935275
  C      -7.878849     -2.871791      1.881668
  C      -7.139526     -3.052040      3.212488
  C      -3.670056     -0.749977      8.552125
  N      -3.104678     -1.648681      7.545936
  C      -2.251232     -2.699907      8.118808
  C      -1.929223     -3.747760      7.051312
  C      -2.935400     -4.938824      6.848771
  C      -2.412910     -6.180958      7.617038
  C      -2.535543     -6.054109      9.141626
  C      -3.973966     -5.747922      9.612155
  C      -4.911892     -5.636166      8.413289
  C      -4.385261     -4.634412      7.379536
  H       1.785453     -1.968443      3.735598
  H       1.923639     -1.111271      2.166709
  H       1.104997     -2.685020      2.247711
  H       0.153057     -0.128738      3.370687
  H      -0.413972     -2.191935      4.728322
  H      -1.683752     -1.052455      4.215615
  H      -0.930682     -3.698513      2.859890
  H      -2.349226     -3.363772      3.912758
  H      -1.211164     -3.569035      0.482823
  H      -0.944753     -1.860355      0.866198
  H      -1.744203     -2.086028     -1.449141
  H      -3.215659     -2.926132     -0.921616
  H      -3.774178     -0.572047     -1.304388
  H      -2.458057     -0.037872     -0.230103
  H      -4.676561     -0.030297      0.973103
  H      -4.842889     -1.771936      0.635754
  H      -3.962907     -1.323155      2.937699
  H      -2.535477     -0.513890      2.212994
  H     -10.466291     -5.603101      7.277626
  H     -10.604936     -4.877945      5.652327
  H     -11.237189     -6.511990      5.937627
  H      -9.057605     -7.329337      6.172856
  H      -8.070906     -5.252804      7.205250
  H      -7.095800     -6.238873      6.090041
  H      -7.016092     -3.725091      5.829937
  H      -8.692548     -3.759630      5.244261
  H      -8.480797     -6.261269      3.416823
  H      -9.239089     -4.715327      3.146448
  H      -8.957253     -5.617407      0.984820
  H      -7.303048     -6.160883      1.278728
  H      -7.872365     -3.832855     -0.079806
  H      -6.389145     -4.031173      0.878606
  H      -8.971651     -2.852027      2.023548
  H      -7.589754     -1.901166      1.450459
  H      -6.084170     -2.863294      3.005167
  H      -7.485934     -2.308689      3.944382
  H      -4.347036     -1.326738      9.201179
  H      -4.257209      0.033459      8.053616
  H      -2.909485     -0.262391      9.194612
  H      -2.540657     -1.106301      6.884706
  H      -2.791723     -3.142677      8.968634
  H      -1.306214     -2.284040      8.523715
  H      -1.861528     -3.214347      6.094724
  H      -0.931491     -4.173896      7.243222
  H      -1.347844     -6.342352      7.394617
  H      -2.960097     -7.071206      7.266959
  H      -2.182843     -6.996885      9.583444
  H      -1.845317     -5.268870      9.485850
  H      -4.333209     -6.531234     10.295679
  H      -3.996948     -4.800963     10.174660
  H      -5.906248     -5.305404      8.750221
  H      -5.043496     -6.627434      7.950372
  H      -4.434196     -3.629019      7.811477
  H      -5.043917     -4.660220      6.512843
  N      -4.650105     -2.987721      4.901291
  H      -4.993900     -2.230628      5.497058
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.146887758195
  N      -3.622446     -3.740317      2.008790
  C      -3.520214     -4.851358      1.048160
  C      -2.862119     -6.071142      1.684178
  N      -3.597302     -6.363550      2.946151
  C      -4.882315     -7.060986      2.681770
  C      -5.864971     -6.642273      3.761661
  N      -5.891416     -5.171784      3.817040
  Mo     -4.085512     -4.354307      3.898359
  N      -3.012519     -5.227737      5.354995
  C      -2.015252     -6.149591      4.783178
  C      -2.760789     -7.138478      3.901500
  H      -1.459103     -6.713061      5.540039
  H      -1.256100     -5.605336      4.192462
  H      -3.428855     -7.730756      4.540591
  H      -2.083936     -7.826658      3.369788
  H      -6.845472     -7.075916      3.537612
  H      -5.548800     -7.054274      4.738366
  H      -5.268103     -6.720761      1.713142
  H      -4.733989     -8.152174      2.636837
  H      -2.958801     -4.580733      0.146652
  H      -4.535114     -5.117707      0.707071
  H      -1.822302     -5.824206      1.944729
  H      -2.853340     -6.951147      1.016851
  C       1.285089     -1.731081      2.780174
  N       0.010976     -1.044673      2.985618
  C      -0.905553     -1.765456      3.866370
  C      -1.633336     -2.924118      3.180235
  C      -2.575563     -2.661419      1.964044
  C      -1.735202     -2.603721      0.673857
  C      -2.501081     -2.165297     -0.584279
  C      -3.225943     -0.834649     -0.351841
  C      -4.125451     -0.956602      0.879897
  C      -3.289094     -1.295689      2.116983
  C     -10.396539     -5.796592      6.198257
  N      -9.128585     -6.384830      5.772195
  C      -7.959765     -5.584028      6.149610
  C      -7.738236     -4.333963      5.285472
  C      -7.235687     -4.501752      3.824037
  C      -8.293980     -5.267602      2.994794
  C      -8.016989     -5.353616      1.487671
  C      -7.493763     -4.014966      0.925077
  C      -7.878115     -2.874325      1.870152
  C      -7.133107     -3.052555      3.198067
  C      -3.691279     -0.732593      8.518633
  N      -3.152817     -1.641723      7.506350
  C      -2.285607     -2.683320      8.075393
  C      -1.963695     -3.747452      7.022074
  C      -2.955462     -4.952872      6.833604
  C      -2.408920     -6.172855      7.613728
  C      -2.527782     -6.015625      9.135981
  C      -3.971915     -5.725424      9.605305
  C      -4.916207     -5.654934      8.407176
  C      -4.409568     -4.664728      7.353259
  H       1.815326     -1.969622      3.725642
  H       1.940428     -1.105713      2.159402
  H       1.118386     -2.675627      2.241056
  H       0.182616     -0.121190      3.384377
  H      -0.374215     -2.187403      4.748272
  H      -1.647190     -1.048449      4.248757
  H      -0.907636     -3.699800      2.886130
  H      -2.305618     -3.356401      3.958261
  H      -1.222696     -3.566391      0.504821
  H      -0.950364     -1.859710      0.882966
  H      -1.790411     -2.080414     -1.420981
  H      -3.251539     -2.919510     -0.871808
  H      -3.816824     -0.564310     -1.240455
  H      -2.484933     -0.033373     -0.187544
  H      -4.685402     -0.024752      1.053440
  H      -4.860674     -1.762060      0.713207
  H      -3.938514     -1.327127      3.006547
  H      -2.527988     -0.514938      2.263044
  H     -10.435377     -5.569986      7.284930
  H     -10.579540     -4.857235      5.655866
  H     -11.218160     -6.484261      5.955892
  H      -9.042475     -7.313791      6.186023
  H      -8.034874     -5.236723      7.204156
  H      -7.073234     -6.232740      6.091871
  H      -6.993968     -3.715130      5.812671
  H      -8.670540     -3.749451      5.243818
  H      -8.481045     -6.259543      3.421282
  H      -9.230802     -4.714294      3.151106
  H      -8.960106     -5.624340      0.988958
  H      -7.306400     -6.166258      1.271527
  H      -7.881448     -3.840189     -0.088921
  H      -6.394054     -4.035731      0.858588
  H      -8.970371     -2.853194      2.016502
  H      -7.593498     -1.902791      1.437588
  H      -6.079938     -2.852367      2.982986
  H      -7.472463     -2.309505      3.934025
  H      -4.352682     -1.299096      9.192185
  H      -4.290744      0.048339      8.030387
  H      -2.915633     -0.239466      9.139089
  H      -2.605533     -1.106410      6.826705
  H      -2.812866     -3.115376      8.939411
  H      -1.337454     -2.259938      8.465439
  H      -1.900277     -3.224764      6.059453
  H      -0.961426     -4.161768      7.216516
  H      -1.342298     -6.319292      7.389120
  H      -2.940203     -7.080024      7.282460
  H      -2.153419     -6.941318      9.596176
  H      -1.849311     -5.212199      9.461877
  H      -4.313238     -6.499196     10.308578
  H      -4.010818     -4.767302     10.148046
  H      -5.917669     -5.337076      8.736253
  H      -5.030985     -6.658118      7.965483
  H      -4.474132     -3.649064      7.760363
  H      -5.075412     -4.712526      6.488720
  N      -4.588114     -3.009970      4.830747
  H      -4.916130     -2.233696      5.410962
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.155121121100
  N      -3.593120     -3.757671      2.046037
  C      -3.505807     -4.853957      1.067290
  C      -2.864669     -6.093653      1.677161
  N      -3.604399     -6.404796      2.931116
  C      -4.895282     -7.086082      2.659382
  C      -5.872043     -6.658332      3.740866
  N      -5.889926     -5.187028      3.800336
  Mo     -4.087926     -4.372667      3.912624
  N      -3.028597     -5.281393      5.340271
  C      -2.032632     -6.208367      4.771079
  C      -2.776205     -7.191664      3.883160
  H      -1.483741     -6.767093      5.536307
  H      -1.269023     -5.664222      4.186853
  H      -3.450518     -7.786194      4.513331
  H      -2.102049     -7.878025      3.345582
  H      -6.860411     -7.073057      3.517552
  H      -5.564925     -7.075250      4.717624
  H      -5.273948     -6.739183      1.690314
  H      -4.756306     -8.178453      2.610128
  H      -2.943088     -4.565163      0.173042
  H      -4.523759     -5.097567      0.719274
  H      -1.823003     -5.864784      1.946816
  H      -2.864448     -6.963021      0.996178
  C       1.303385     -1.721665      2.777149
  N       0.033528     -1.036097      3.002601
  C      -0.870014     -1.762496      3.893396
  C      -1.599296     -2.923995      3.214156
  C      -2.559359     -2.660630      2.010448
  C      -1.741435     -2.593503      0.707688
  C      -2.528986     -2.150471     -0.534834
  C      -3.263235     -0.829673     -0.283973
  C      -4.143517     -0.961255      0.960189
  C      -3.289743     -1.307558      2.181763
  C     -10.362674     -5.766410      6.211864
  N      -9.099978     -6.363970      5.785527
  C      -7.926963     -5.564003      6.147554
  C      -7.711309     -4.321090      5.274578
  C      -7.227372     -4.496862      3.811173
  C      -8.292466     -5.262597      2.993128
  C      -8.025865     -5.355151      1.484982
  C      -7.498811     -4.022919      0.910616
  C      -7.864325     -2.875115      1.851776
  C      -7.112423     -3.056288      3.174839
  C      -3.723348     -0.715969      8.469544
  N      -3.220482     -1.643317      7.455341
  C      -2.332930     -2.668960      8.019654
  C      -2.007045     -3.749219      6.982881
  C      -2.976922     -4.975227      6.813208
  C      -2.398206     -6.165438      7.610993
  C      -2.511139     -5.968410      9.129066
  C      -3.960738     -5.697958      9.597903
  C      -4.913885     -5.681840      8.403805
  C      -4.434547     -4.709619      7.321945
  H       1.844563     -1.970378      3.713569
  H       1.953093     -1.093257      2.153909
  H       1.130196     -2.660652      2.230960
  H       0.210158     -0.114532      3.403186
  H      -0.331224     -2.184159      4.770830
  H      -1.610815     -1.050048      4.285806
  H      -0.880659     -3.704664      2.916451
  H      -2.256001     -3.357102      4.008041
  H      -1.222624     -3.550266      0.528752
  H      -0.956635     -1.847078      0.910391
  H      -1.833033     -2.056002     -1.382532
  H      -3.276467     -2.908567     -0.818466
  H      -3.866936     -0.557003     -1.162854
  H      -2.526612     -0.022798     -0.127844
  H      -4.706525     -0.034075      1.147081
  H      -4.881559     -1.765896      0.798826
  H      -3.919982     -1.349111      3.083508
  H      -2.533904     -0.521311      2.326363
  H     -10.393614     -5.523137      7.294961
  H     -10.549051     -4.834918      5.657817
  H     -11.188561     -6.454108      5.985692
  H      -9.015386     -7.287774      6.210350
  H      -7.988243     -5.209079      7.200468
  H      -7.043270     -6.216323      6.090806
  H      -6.962657     -3.697589      5.787129
  H      -8.639479     -3.729278      5.241082
  H      -8.494625     -6.247489      3.428330
  H      -9.222712     -4.699101      3.155548
  H      -8.974443     -5.623436      0.995563
  H      -7.325322     -6.174545      1.263707
  H      -7.891823     -3.851000     -0.101567
  H      -6.399880     -4.052365      0.831180
  H      -8.954982     -2.841174      2.005418
  H      -7.576211     -1.906851      1.414820
  H      -6.059193     -2.855353      2.952384
  H      -7.437130     -2.308206      3.912438
  H      -4.360457     -1.266023      9.178224
  H      -4.339159      0.057683      7.990636
  H      -2.926977     -0.213048      9.054473
  H      -2.696861     -1.118780      6.749946
  H      -2.840219     -3.090912      8.900393
  H      -1.383370     -2.231454      8.390172
  H      -1.951126     -3.239647      6.013219
  H      -0.997984     -4.144416      7.179409
  H      -1.330742     -6.293764      7.380972
  H      -2.910209     -7.092851      7.307638
  H      -2.110408     -6.870484      9.613126
  H      -1.848342     -5.142665      9.429537
  H      -4.279118     -6.457298     10.326659
  H      -4.019226     -4.726253     10.113654
  H      -5.922773     -5.381184      8.725559
  H      -5.007347     -6.699144      7.990554
  H      -4.520151     -3.682531      7.696932
  H      -5.107570     -4.787584      6.461843
  N      -4.553387     -2.987106      4.812259
  H      -4.862927     -2.193876      5.381199
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.161289937407
  N      -3.568703     -3.775870      2.092812
  C      -3.496795     -4.854205      1.094930
  C      -2.871422     -6.112019      1.676285
  N      -3.614096     -6.444427      2.919518
  C      -4.911569     -7.108031      2.645065
  C      -5.882159     -6.674010      3.730749
  N      -5.891840     -5.203314      3.793308
  Mo     -4.095709     -4.391479      3.933929
  N      -3.036470     -5.332128      5.326176
  C      -2.045334     -6.264101      4.759501
  C      -2.791752     -7.240111      3.867027
  H      -1.502898     -6.818333      5.533374
  H      -1.277895     -5.721517      4.178514
  H      -3.470672     -7.836569      4.490396
  H      -2.120592     -7.925067      3.323889
  H      -6.878791     -7.070565      3.509192
  H      -5.581268     -7.096892      4.706589
  H      -5.286716     -6.754370      1.676695
  H      -4.783977     -8.201654      2.590991
  H      -2.933298     -4.547533      0.207591
  H      -4.518380     -5.076649      0.742193
  H      -1.827926     -5.900211      1.953781
  H      -2.879436     -6.967447      0.978052
  C       1.310529     -1.684121      2.757899
  N       0.040146     -1.007876      3.003833
  C      -0.843161     -1.742156      3.908377
  C      -1.571653     -2.915352      3.248626
  C      -2.549487     -2.659466      2.059004
  C      -1.752191     -2.585467      0.743247
  C      -2.559530     -2.144361     -0.486156
  C      -3.302521     -0.832785     -0.222986
  C      -4.163998     -0.970045      1.032543
  C      -3.293536     -1.317205      2.239996
  C     -10.356883     -5.729508      6.211083
  N      -9.093016     -6.334494      5.799990
  C      -7.920833     -5.529052      6.147577
  C      -7.702477     -4.299363      5.259222
  C      -7.223579     -4.493391      3.798584
  C      -8.291468     -5.259565      2.985611
  C      -8.020318     -5.367597      1.480229
  C      -7.480346     -4.046696      0.893730
  C      -7.834870     -2.886396      1.821382
  C      -7.088909     -3.065620      3.147335
  C      -3.739930     -0.710939      8.427435
  N      -3.263089     -1.653772      7.414846
  C      -2.367663     -2.670530      7.979656
  C      -2.031425     -3.757978      6.954814
  C      -2.983548     -4.998323      6.795647
  C      -2.384218     -6.169553      7.605827
  C      -2.491340     -5.947007      9.121154
  C      -3.942330     -5.685415      9.591344
  C      -4.902947     -5.700799      8.403236
  C      -4.440599     -4.744321      7.301082
  H       1.866443     -1.935500      3.684958
  H       1.948655     -1.049526      2.128837
  H       1.136425     -2.621029      2.208260
  H       0.216403     -0.085447      3.403119
  H      -0.290492     -2.154508      4.781776
  H      -1.585566     -1.035890      4.309140
  H      -0.857099     -3.698836      2.948488
  H      -2.203478     -3.345796      4.063234
  H      -1.225627     -3.536263      0.558428
  H      -0.968654     -1.834629      0.936571
  H      -1.877300     -2.042658     -1.344111
  H      -3.303453     -2.908176     -0.764257
  H      -3.918389     -0.561499     -1.093796
  H      -2.570850     -0.019119     -0.076871
  H      -4.729053     -0.046033      1.228301
  H      -4.905342     -1.774169      0.880114
  H      -3.904338     -1.362079      3.153345
  H      -2.541350     -0.525489      2.378497
  H     -10.389096     -5.459531      7.287766
  H     -10.546382     -4.812200      5.634770
  H     -11.181899     -6.423477      6.001400
  H      -9.007797     -7.248751      6.245554
  H      -7.977841     -5.159163      7.195870
  H      -7.038668     -6.184421      6.102940
  H      -6.952530     -3.668135      5.760134
  H      -8.626255     -3.699999      5.222419
  H      -8.512950     -6.235046      3.432593
  H      -9.216655     -4.683983      3.140857
  H      -8.969656     -5.633960      0.990697
  H      -7.328135     -6.196010      1.266346
  H      -7.867583     -3.882459     -0.122066
  H      -6.381084     -4.087445      0.814128
  H      -8.925660     -2.836698      1.971241
  H      -7.536377     -1.924289      1.377842
  H      -6.034115     -2.869080      2.927319
  H      -7.404170     -2.307547      3.879570
  H      -4.364406     -1.245122      9.158971
  H      -4.360917      0.061455      7.953239
  H      -2.927646     -0.206793      8.988965
  H      -2.749594     -1.137862      6.694544
  H      -2.866469     -3.087362      8.868081
  H      -1.418986     -2.224265      8.342974
  H      -1.976188     -3.254549      5.982794
  H      -1.017754     -4.137606      7.156416
  H      -1.317245     -6.289059      7.368244
  H      -2.886029     -7.109448      7.324719
  H      -2.075556     -6.833791      9.620841
  H      -1.836439     -5.109348      9.404835
  H      -4.247128     -6.433617     10.337099
  H      -4.009553     -4.705409     10.090362
  H      -5.914660     -5.408712      8.723250
  H      -4.987854     -6.726539      8.008365
  H      -4.535563     -3.708153      7.652020
  H      -5.120335     -4.839211      6.448741
  N      -4.527731     -2.956882      4.807871
  H      -4.812973     -2.148519      5.369322
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.166110477473
  N      -3.534770     -3.800614      2.130592
  C      -3.473813     -4.863255      1.116976
  C      -2.869408     -6.135712      1.681078
  N      -3.621305     -6.481463      2.911326
  C      -4.924735     -7.128611      2.633503
  C      -5.895039     -6.685555      3.717517
  N      -5.897115     -5.215499      3.777019
  Mo     -4.106331     -4.409057      3.946830
  N      -3.045528     -5.371169      5.315323
  C      -2.058151     -6.309285      4.757294
  C      -2.807000     -7.279800      3.861190
  H      -1.526090     -6.860167      5.540959
  H      -1.284015     -5.771519      4.180158
  H      -3.491320     -7.875626      4.479337
  H      -2.135986     -7.966029      3.319102
  H      -6.897256     -7.069566      3.497265
  H      -5.599730     -7.109881      4.694173
  H      -5.293265     -6.773493      1.663020
  H      -4.809770     -8.223947      2.581349
  H      -2.903869     -4.547475      0.237709
  H      -4.497075     -5.067103      0.757006
  H      -1.825234     -5.941426      1.969242
  H      -2.883210     -6.978134      0.967204
  C       1.315398     -1.635494      2.741190
  N       0.042441     -0.969601      3.001059
  C      -0.824298     -1.710955      3.915051
  C      -1.548863     -2.899311      3.277106
  C      -2.537193     -2.658796      2.095074
  C      -1.747422     -2.574091      0.773484
  C      -2.562438     -2.142596     -0.453583
  C      -3.325745     -0.844462     -0.189200
  C      -4.181017     -0.992167      1.068306
  C      -3.303657     -1.330036      2.272132
  C     -10.340405     -5.697275      6.208216
  N      -9.076423     -6.309102      5.808199
  C      -7.903639     -5.499839      6.143353
  C      -7.688890     -4.279187      5.244004
  C      -7.224611     -4.488208      3.782363
  C      -8.304262     -5.251718      2.982774
  C      -8.045470     -5.372004      1.476836
  C      -7.500067     -4.060133      0.876168
  C      -7.833385     -2.890085      1.798186
  C      -7.079339     -3.069911      3.119370
  C      -3.744901     -0.708574      8.410639
  N      -3.285971     -1.662841      7.400564
  C      -2.392707     -2.680450      7.965761
  C      -2.046556     -3.765931      6.942464
  C      -2.987362     -5.014021      6.783596
  C      -2.375436     -6.174050      7.601324
  C      -2.476501     -5.938270      9.115248
  C      -3.927190     -5.682021      9.588232
  C      -4.893394     -5.716289      8.405662
  C      -4.444996     -4.770374      7.289227
  H       1.880654     -1.888880      3.662061
  H       1.944632     -0.993347      2.110660
  H       1.143905     -2.570424      2.187146
  H       0.216066     -0.046227      3.399529
  H      -0.260226     -2.110203      4.787686
  H      -1.570708     -1.010506      4.318868
  H      -0.833482     -3.683220      2.979144
  H      -2.155711     -3.325569      4.110028
  H      -1.205087     -3.515871      0.589139
  H      -0.972916     -1.813158      0.964431
  H      -1.883857     -2.029608     -1.313135
  H      -3.294172     -2.917171     -0.734530
  H      -3.946317     -0.581459     -1.059300
  H      -2.607165     -0.018400     -0.045903
  H      -4.754768     -0.073716      1.265309
  H      -4.918448     -1.800516      0.917972
  H      -3.905075     -1.377523      3.190651
  H      -2.561588     -0.527829      2.407297
  H     -10.371593     -5.404655      7.279005
  H     -10.532042     -4.792466      5.612951
  H     -11.165072     -6.396167      6.014024
  H      -8.990947     -7.215550      6.269534
  H      -7.954139     -5.120851      7.189135
  H      -7.021848     -6.156498      6.102320
  H      -6.934598     -3.641309      5.732070
  H      -8.610325     -3.675380      5.211306
  H      -8.538079     -6.219232      3.441667
  H      -9.222634     -4.664759      3.139484
  H      -9.000479     -5.635483      0.996489
  H      -7.362843     -6.207882      1.261571
  H      -7.893779     -3.900871     -0.138080
  H      -6.402028     -4.110407      0.784706
  H      -8.922478     -2.825649      1.955728
  H      -7.528672     -1.933443      1.347132
  H      -6.025152     -2.878201      2.894452
  H      -7.380874     -2.303786      3.849537
  H      -4.369380     -1.230772      9.150878
  H      -4.360756      0.068410      7.937318
  H      -2.921608     -0.211599      8.962520
  H      -2.771938     -1.154524      6.674509
  H      -2.891538     -3.099215      8.853357
  H      -1.446107     -2.232278      8.333008
  H      -1.986302     -3.260506      5.972589
  H      -1.030799     -4.137045      7.149130
  H      -1.309791     -6.289950      7.355494
  H      -2.873652     -7.120382      7.335634
  H      -2.052136     -6.816463      9.622995
  H      -1.825502     -5.094380      9.389390
  H      -4.223207     -6.423785     10.343933
  H      -3.998974     -4.697758     10.078488
  H      -5.906836     -5.431707      8.726882
  H      -4.971697     -6.746945      8.021878
  H      -4.548742     -3.728943      7.622883
  H      -5.130458     -4.878325      6.443256
  N      -4.513173     -2.944681      4.790360
  H      -4.777077     -2.126046      5.347224
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.163015833888
  N      -3.501602     -3.764469      2.107562
  C      -3.440677     -4.858311      1.080688
  C      -2.866740     -6.153345      1.662814
  N      -3.641222     -6.492423      2.904477
  C      -4.969654     -7.132060      2.625640
  C      -5.954425     -6.676763      3.715878
  N      -5.946572     -5.175359      3.784943
  Mo     -4.122019     -4.359691      3.954121
  N      -3.051335     -5.369423      5.342595
  C      -2.059405     -6.347645      4.781671
  C      -2.830315     -7.308455      3.869220
  H      -1.542131     -6.910977      5.565634
  H      -1.271738     -5.824721      4.209140
  H      -3.528260     -7.892259      4.483413
  H      -2.167329     -8.005254      3.330743
  H      -6.958538     -7.053415      3.492266
  H      -5.663363     -7.106756      4.691433
  H      -5.330265     -6.774495      1.653081
  H      -4.866908     -8.228762      2.577220
  H      -2.854685     -4.556845      0.206613
  H      -4.463007     -5.047905      0.709687
  H      -1.823156     -5.974464      1.961919
  H      -2.887165     -6.997264      0.950887
  C       1.389627     -1.560602      2.746415
  N       0.111232     -0.900709      2.992080
  C      -0.762349     -1.640580      3.895619
  C      -1.483854     -2.834437      3.265621
  C      -2.473921     -2.615960      2.061655
  C      -1.672586     -2.559759      0.746478
  C      -2.478064     -2.153443     -0.494750
  C      -3.246267     -0.852494     -0.265437
  C      -4.111748     -0.977157      0.988228
  C      -3.242818     -1.284301      2.207571
  C     -10.378490     -5.817014      6.213040
  N      -9.092686     -6.378516      5.810006
  C      -7.951699     -5.527154      6.149543
  C      -7.783983     -4.294442      5.256232
  C      -7.312686     -4.478947      3.789527
  C      -8.353975     -5.278389      2.976378
  C      -8.077096     -5.366133      1.470069
  C      -7.593053     -4.018880      0.888607
  C      -7.993630     -2.880808      1.821337
  C      -7.236029     -3.042552      3.139746
  C      -3.705373     -0.719408      8.361170
  N      -3.215530     -1.696795      7.392499
  C      -2.342205     -2.709475      7.999003
  C      -2.008150     -3.798105      6.980732
  C      -2.976672     -5.024937      6.829159
  C      -2.387446     -6.202432      7.640156
  C      -2.470915     -5.974000      9.155717
  C      -3.910475     -5.687134      9.642904
  C      -4.887451     -5.692333      8.469132
  C      -4.427873     -4.751517      7.353529
  H       1.945041     -1.811742      3.673526
  H       2.022695     -0.915237      2.123758
  H       1.228422     -2.495605      2.190320
  H       0.273468      0.022439      3.394603
  H      -0.205885     -2.033757      4.775780
  H      -1.513207     -0.937892      4.286897
  H      -0.769945     -3.624244      2.980485
  H      -2.101453     -3.252900      4.118589
  H      -1.131051     -3.505683      0.583464
  H      -0.898233     -1.797283      0.930235
  H      -1.792587     -2.058381     -1.350628
  H      -3.207156     -2.933937     -0.764514
  H      -3.859995     -0.611022     -1.146153
  H      -2.532390     -0.021005     -0.133901
  H      -4.690034     -0.056862      1.160477
  H      -4.847288     -1.794957      0.849488
  H      -3.852851     -1.313343      3.120467
  H      -2.504061     -0.477832      2.333213
  H     -10.420413     -5.531341      7.284981
  H     -10.603763     -4.917534      5.622377
  H     -11.175682     -6.545562      6.015297
  H      -8.972921     -7.283158      6.266533
  H      -8.016647     -5.156037      7.196969
  H      -7.046079     -6.149174      6.104934
  H      -7.053029     -3.630234      5.751107
  H      -8.727594     -3.726428      5.226964
  H      -8.546362     -6.259752      3.424145
  H      -9.299460     -4.736275      3.130657
  H      -9.013721     -5.667757      0.976891
  H      -7.353739     -6.165962      1.251865
  H      -7.987672     -3.867937     -0.126178
  H      -6.490985     -4.004865      0.805229
  H      -9.084806     -2.873258      1.974148
  H      -7.736055     -1.904364      1.384333
  H      -6.196530     -2.791808      2.912954
  H      -7.575184     -2.303200      3.880426
  H      -4.358409     -1.230234      9.084123
  H      -4.302545      0.046497      7.848419
  H      -2.902846     -0.210672      8.931843
  H      -2.673623     -1.209453      6.668726
  H      -2.855419     -3.116307      8.883281
  H      -1.398262     -2.265943      8.377773
  H      -1.939679     -3.289932      6.012875
  H      -0.999791     -4.190804      7.182074
  H      -1.326799     -6.341906      7.387006
  H      -2.909878     -7.134852      7.373384
  H      -2.063542     -6.864992      9.654397
  H      -1.798126     -5.147560      9.429115
  H      -4.217551     -6.426083     10.396474
  H      -3.954533     -4.704771     10.139397
  H      -5.890483     -5.385819      8.801748
  H      -4.993544     -6.718301      8.080478
  H      -4.504817     -3.710350      7.694313
  H      -5.127094     -4.840793      6.517003
  N      -4.522768     -2.895745      4.796785
  H      -4.782289     -2.073907      5.357224
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.166198909347
  N      -3.479084     -3.785684      2.124525
  C      -3.428592     -4.869460      1.091816
  C      -2.865461     -6.170082      1.663970
  N      -3.640787     -6.513594      2.899564
  C      -4.971854     -7.143565      2.625110
  C      -5.951886     -6.678426      3.714544
  N      -5.939102     -5.180236      3.771725
  Mo     -4.118183     -4.374687      3.954469
  N      -3.051176     -5.391782      5.330477
  C      -2.059349     -6.365976      4.773984
  C      -2.830955     -7.326707      3.863962
  H      -1.544325     -6.925351      5.562322
  H      -1.271912     -5.842485      4.201485
  H      -3.528849     -7.910464      4.478310
  H      -2.167632     -8.023520      3.325760
  H      -6.959257     -7.050032      3.497062
  H      -5.659967     -7.102757      4.692085
  H      -5.331207     -6.788906      1.650968
  H      -4.877216     -8.241307      2.582220
  H      -2.841260     -4.565102      0.220111
  H      -4.453039     -5.048500      0.721059
  H      -1.820837     -6.001125      1.965439
  H      -2.891504     -7.007354      0.944429
  C       1.395511     -1.563213      2.719486
  N       0.120770     -0.902274      2.980983
  C      -0.744036     -1.643927      3.891292
  C      -1.470311     -2.841285      3.272894
  C      -2.468664     -2.622915      2.079131
  C      -1.676352     -2.550623      0.758374
  C      -2.491263     -2.141187     -0.475408
  C      -3.272413     -0.851025     -0.232595
  C      -4.129336     -0.991784      1.024811
  C      -3.251467     -1.301740      2.236165
  C     -10.335863     -5.761959      6.240335
  N      -9.051798     -6.331693      5.843368
  C      -7.908883     -5.474284      6.159740
  C      -7.748569     -4.256394      5.246252
  C      -7.295603     -4.465601      3.778188
  C      -8.356025     -5.257537      2.982704
  C      -8.093092     -5.367148      1.475699
  C      -7.591735     -4.035586      0.873793
  C      -7.961219     -2.879131      1.796500
  C      -7.197097     -3.040901      3.111416
  C      -3.800837     -0.744834      8.367682
  N      -3.303047     -1.713899      7.394581
  C      -2.405331     -2.709347      7.993378
  C      -2.043954     -3.784812      6.970268
  C      -2.982310     -5.033612      6.814225
  C      -2.367904     -6.194755      7.630392
  C      -2.456580     -5.960972      9.144900
  C      -3.902540     -5.702720      9.628937
  C      -4.878674     -5.736127      8.455069
  C      -4.440284     -4.793178      7.332944
  H       1.958454     -1.822578      3.639839
  H       2.024964     -0.914937      2.096006
  H       1.227584     -2.493869      2.157873
  H       0.289098      0.019268      3.384901
  H      -0.179930     -2.034494      4.768058
  H      -1.492663     -0.942079      4.288590
  H      -0.759653     -3.632596      2.983252
  H      -2.070514     -3.258069      4.134462
  H      -1.126058     -3.489860      0.586447
  H      -0.906998     -1.783273      0.943434
  H      -1.811052     -2.031840     -1.333904
  H      -3.212989     -2.926809     -0.750314
  H      -3.892680     -0.609075     -1.108695
  H      -2.567081     -0.012281     -0.099591
  H      -4.712430     -0.076352      1.206974
  H      -4.862325     -1.811325      0.884622
  H      -3.852729     -1.340432      3.154229
  H      -2.519336     -0.489171      2.363090
  H     -10.371769     -5.450338      7.305296
  H     -10.565763     -4.877252      5.629261
  H     -11.133468     -6.495841      6.064948
  H      -8.929214     -7.226310      6.318672
  H      -7.964115     -5.086884      7.202099
  H      -7.003363     -6.097089      6.118016
  H      -7.010734     -3.584500      5.721561
  H      -8.690286     -3.684713      5.220085
  H      -8.565480     -6.228775      3.445241
  H      -9.290641     -4.696380      3.137188
  H      -9.038550     -5.659662      0.993745
  H      -7.385527     -6.181648      1.260039
  H      -7.993128     -3.890291     -0.139292
  H      -6.490726     -4.042079      0.777894
  H      -9.050943     -2.847175      1.957287
  H      -7.688294     -1.912630      1.346792
  H      -6.154382     -2.809274      2.878140
  H      -7.516949     -2.286894      3.846179
  H      -4.439302     -1.266339      9.096276
  H      -4.414665      0.011741      7.860698
  H      -3.001198     -0.224059      8.931629
  H      -2.775808     -1.216434      6.666750
  H      -2.906352     -3.133177      8.876748
  H      -1.472065     -2.244678      8.373761
  H      -1.983326     -3.270224      6.005627
  H      -1.026818     -4.153746      7.172698
  H      -1.305127     -6.314047      7.375321
  H      -2.871665     -7.139411      7.370517
  H      -2.030462     -6.840119      9.649059
  H      -1.801536     -5.119357      9.415410
  H      -4.193927     -6.443403     10.387124
  H      -3.968354     -4.718816     10.120222
  H      -5.889096     -5.451833      8.785193
  H      -4.961420     -6.766645      8.072343
  H      -4.543335     -3.750819      7.663450
  H      -5.136861     -4.903190      6.496535
  N      -4.503097     -2.894537      4.779991
  H      -4.749405     -2.067120      5.337112
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.170149150770
  N      -3.468425     -3.800301      2.159676
  C      -3.432812     -4.864882      1.117707
  C      -2.876102     -6.170940      1.673216
  N      -3.646749     -6.523615      2.901824
  C      -4.975902     -7.145950      2.629650
  C      -5.950493     -6.677420      3.717263
  N      -5.936389     -5.186445      3.765407
  Mo     -4.125356     -4.386595      3.966537
  N      -3.056223     -5.405700      5.325569
  C      -2.068100     -6.372972      4.769349
  C      -2.837736     -7.332735      3.862391
  H      -1.554464     -6.930463      5.559958
  H      -1.281791     -5.847844      4.197139
  H      -3.533243     -7.919150      4.477068
  H      -2.172944     -8.027200      3.322677
  H      -6.959991     -7.046099      3.503069
  H      -5.657281     -7.097594      4.695950
  H      -5.334336     -6.792455      1.654445
  H      -4.886998     -8.244382      2.589792
  H      -2.845537     -4.553210      0.248247
  H      -4.460711     -5.031452      0.749956
  H      -1.829635     -6.012370      1.973895
  H      -2.909274     -6.997886      0.942051
  C       1.377558     -1.557937      2.677046
  N       0.108929     -0.891547      2.955302
  C      -0.743040     -1.626815      3.884121
  C      -1.473925     -2.833373      3.288002
  C      -2.482959     -2.622714      2.107894
  C      -1.705271     -2.545567      0.778775
  C      -2.535389     -2.146214     -0.447703
  C      -3.330246     -0.865311     -0.200164
  C      -4.172083     -1.009991      1.066870
  C      -3.279860     -1.311891      2.269097
  C     -10.338139     -5.690542      6.206094
  N      -9.049194     -6.275119      5.847333
  C      -7.908498     -5.411523      6.154377
  C      -7.736609     -4.214789      5.215996
  C      -7.281139     -4.458177      3.755209
  C      -8.345453     -5.254189      2.970807
  C      -8.070862     -5.403888      1.469647
  C      -7.545705     -4.095243      0.839030
  C      -7.899551     -2.909215      1.730899
  C      -7.152593     -3.053085      3.058417
  C      -3.795207     -0.757381      8.450356
  N      -3.322716     -1.711156      7.448869
  C      -2.419437     -2.721711      8.012228
  C      -2.059900     -3.777618      6.965759
  C      -2.982347     -5.036986      6.805677
  C      -2.347333     -6.191395      7.615400
  C      -2.429641     -5.962588      9.131067
  C      -3.876648     -5.723430      9.623250
  C      -4.860013     -5.767430      8.455493
  C      -4.440739     -4.819461      7.330072
  H       1.951320     -1.819969      3.590219
  H       2.002010     -0.912171      2.045547
  H       1.198820     -2.488149      2.117429
  H       0.287687      0.032348      3.349811
  H      -0.167570     -2.006870      4.758649
  H      -1.488901     -0.923319      4.284534
  H      -0.764633     -3.625028      2.994796
  H      -2.051835     -3.247967      4.159453
  H      -1.147418     -3.480136      0.604173
  H      -0.940425     -1.771397      0.955244
  H      -1.864090     -2.029601     -1.312510
  H      -3.249456     -2.941193     -0.717331
  H      -3.962090     -0.633106     -1.070910
  H      -2.634303     -0.016751     -0.077790
  H      -4.758206     -0.097152      1.253801
  H      -4.903627     -1.831589      0.936433
  H      -3.868740     -1.352908      3.194952
  H      -2.554323     -0.491515      2.387594
  H     -10.387564     -5.339229      7.258282
  H     -10.559590     -4.829063      5.559205
  H     -11.134099     -6.430413      6.047846
  H      -8.935136     -7.154191      6.353271
  H      -7.971640     -5.001208      7.187812
  H      -7.004175     -6.037343      6.135177
  H      -6.997554     -3.535757      5.678433
  H      -8.674480     -3.637069      5.174843
  H      -8.574366     -6.210534      3.456043
  H      -9.273035     -4.675268      3.103243
  H      -9.015681     -5.696770      0.986195
  H      -7.372173     -6.232787      1.279977
  H      -7.938859     -3.969101     -0.180091
  H      -6.444726     -4.122856      0.747613
  H      -8.990200     -2.850825      1.879624
  H      -7.603423     -1.959024      1.260999
  H      -6.102267     -2.841721      2.836645
  H      -7.468301     -2.276935      3.772063
  H      -4.427362     -1.286876      9.179023
  H      -4.409296      0.016082      7.969406
  H      -2.980409     -0.257198      9.011570
  H      -2.804947     -1.202563      6.723218
  H      -2.910986     -3.165185      8.891464
  H      -1.483833     -2.263052      8.394679
  H      -2.013361     -3.248564      6.007886
  H      -1.036023     -4.136745      7.152769
  H      -1.285483     -6.298599      7.349766
  H      -2.842994     -7.141592      7.359267
  H      -1.989966     -6.837691      9.630995
  H      -1.783071     -5.114073      9.401305
  H      -4.154435     -6.468464     10.382611
  H      -3.951979     -4.741180     10.117139
  H      -5.872335     -5.497318      8.792172
  H      -4.932643     -6.799055      8.072108
  H      -4.559751     -3.777368      7.656807
  H      -5.138815     -4.939616      6.496423
  N      -4.500128     -2.896945      4.781431
  H      -4.736465     -2.068773      5.340421
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.172862519438
  N      -3.445224     -3.817338      2.176372
  C      -3.419860     -4.869322      1.130642
  C      -2.871835     -6.178491      1.679766
  N      -3.642733     -6.531499      2.902215
  C      -4.969115     -7.148112      2.627048
  C      -5.943217     -6.674502      3.707557
  N      -5.926964     -5.189387      3.748435
  Mo     -4.122622     -4.395991      3.966144
  N      -3.055837     -5.410049      5.320599
  C      -2.071359     -6.375226      4.769491
  C      -2.838256     -7.335419      3.864762
  H      -1.562788     -6.932726      5.563147
  H      -1.282241     -5.852589      4.199033
  H      -3.534171     -7.921270      4.479661
  H      -2.171495     -8.030880      3.328473
  H      -6.953154     -7.042605      3.494085
  H      -5.651098     -7.090289      4.688383
  H      -5.322323     -6.797242      1.648921
  H      -4.885003     -8.247229      2.591899
  H      -2.828693     -4.557533      0.264075
  H      -4.449155     -5.026189      0.762318
  H      -1.824216     -6.028984      1.980855
  H      -2.910395     -6.999748      0.942308
  C       1.379795     -1.563922      2.644462
  N       0.115136     -0.890703      2.925916
  C      -0.732432     -1.615572      3.867441
  C      -1.466456     -2.829416      3.289089
  C      -2.480457     -2.628017      2.116806
  C      -1.708916     -2.546518      0.783749
  C      -2.542494     -2.147743     -0.440816
  C      -3.345442     -0.872507     -0.189351
  C      -4.183305     -1.023906      1.079335
  C      -3.287011     -1.323819      2.278782
  C     -10.298239     -5.659027      6.212844
  N      -9.011058     -6.254115      5.864096
  C      -7.866670     -5.390772      6.159565
  C      -7.698400     -4.199071      5.214064
  C      -7.262451     -4.451490      3.749866
  C      -8.345622     -5.238561      2.982913
  C      -8.092598     -5.400636      1.479443
  C      -7.558147     -4.103671      0.833656
  C      -7.878755     -2.905813      1.723404
  C      -7.121587     -3.052885      3.045524
  C      -3.849406     -0.777625      8.483280
  N      -3.376389     -1.719216      7.469794
  C      -2.458096     -2.723820      8.018848
  C      -2.085283     -3.766500      6.962885
  C      -2.989109     -5.036821      6.798524
  C      -2.344969     -6.184601      7.611391
  C      -2.438394     -5.961320      9.127199
  C      -3.890889     -5.738020      9.611368
  C      -4.867855     -5.788381      8.438368
  C      -4.451857     -4.835530      7.315576
  H       1.956000     -1.825357      3.556458
  H       2.004710     -0.922755      2.008494
  H       1.195097     -2.495505      2.088715
  H       0.301098      0.036218      3.310150
  H      -0.152504     -1.985458      4.743704
  H      -1.476568     -0.907901      4.264044
  H      -0.757242     -3.621504      2.995967
  H      -2.030954     -3.239782      4.165204
  H      -1.148160     -3.479125      0.606828
  H      -0.945722     -1.770308      0.958972
  H      -1.872202     -2.023642     -1.305543
  H      -3.251413     -2.946124     -0.714383
  H      -3.980875     -0.643379     -1.058489
  H      -2.655396     -0.018902     -0.067363
  H      -4.771411     -0.112901      1.269965
  H      -4.913195     -1.845706      0.948807
  H      -3.872394     -1.367572      3.206832
  H      -2.566076     -0.498810      2.396043
  H     -10.345044     -5.285782      7.257694
  H     -10.518504     -4.810650      5.548163
  H     -11.096166     -6.400353      6.071256
  H      -8.900373     -7.125767      6.383588
  H      -7.922120     -4.975351      7.191575
  H      -6.964030     -6.019349      6.137464
  H      -6.950595     -3.521968      5.663927
  H      -8.633471     -3.615886      5.181958
  H      -8.580687     -6.189195      3.477082
  H      -9.263889     -4.646367      3.122994
  H      -9.047156     -5.684729      1.009886
  H      -7.406947     -6.239472      1.285563
  H      -7.965406     -3.977659     -0.180071
  H      -6.459910     -4.150284      0.723861
  H      -8.966627     -2.825994      1.883388
  H      -7.570489     -1.964079      1.244023
  H      -6.069058     -2.856450      2.817964
  H      -7.421779     -2.268398      3.757041
  H      -4.473608     -1.317465      9.211576
  H      -4.471664     -0.004054      8.012902
  H      -3.033904     -0.277277      9.043631
  H      -2.869698     -1.200046      6.744387
  H      -2.942409     -3.182159      8.894496
  H      -1.528068     -2.256147      8.404489
  H      -2.049304     -3.230298      6.007952
  H      -1.055454     -4.111239      7.145319
  H      -1.280970     -6.280684      7.349643
  H      -2.830283     -7.139515      7.352242
  H      -1.993521     -6.834039      9.626956
  H      -1.801585     -5.107765      9.405027
  H      -4.165865     -6.487696     10.367397
  H      -3.978727     -4.757990     10.107988
  H      -5.884341     -5.528190      8.770707
  H      -4.929643     -6.820178      8.052793
  H      -4.585223     -3.794245      7.640452
  H      -5.142775     -4.962857      6.477027
  N      -4.494341     -2.901197      4.774113
  H      -4.725882     -2.073385      5.334718
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.175288330455
  N      -3.432823     -3.833368      2.212784
  C      -3.426183     -4.865947      1.157496
  C      -2.885747     -6.181861      1.691076
  N      -3.651402     -6.539937      2.909354
  C      -4.974429     -7.151350      2.632276
  C      -5.946541     -6.675914      3.707043
  N      -5.926297     -5.197451      3.742904
  Mo     -4.128931     -4.411990      3.982804
  N      -3.058628     -5.422669      5.325239
  C      -2.081381     -6.384096      4.770663
  C      -2.848616     -7.341907      3.868435
  H      -1.573391     -6.944552      5.562535
  H      -1.292440     -5.862234      4.199355
  H      -3.542507     -7.929160      4.484483
  H      -2.181851     -8.036859      3.331137
  H      -6.956684     -7.042817      3.492225
  H      -5.656886     -7.090049      4.689337
  H      -5.324001     -6.801014      1.652487
  H      -4.894950     -8.251011      2.598754
  H      -2.834820     -4.551113      0.292485
  H      -4.459092     -5.009312      0.793181
  H      -1.835176     -6.044207      1.987102
  H      -2.934604     -6.993533      0.943482
  C       1.370701     -1.569122      2.621095
  N       0.111526     -0.888215      2.910054
  C      -0.730529     -1.604060      3.863931
  C      -1.469436     -2.823341      3.302031
  C      -2.494109     -2.630249      2.143315
  C      -1.735194     -2.537355      0.803025
  C      -2.579343     -2.139912     -0.414820
  C      -3.395834     -0.875404     -0.152370
  C      -4.222647     -1.041050      1.121633
  C      -3.314858     -1.336862      2.313233
  C     -10.315596     -5.624945      6.151797
  N      -9.023756     -6.233440      5.845036
  C      -7.881340     -5.369403      6.145925
  C      -7.695992     -4.185785      5.193329
  C      -7.251843     -4.451119      3.734465
  C      -8.338246     -5.232787      2.967016
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  C      -7.523267     -4.130568      0.811410
  C      -7.830054     -2.918831      1.688094
  C      -7.088025     -3.061888      3.019781
  C      -3.828870     -0.779190      8.506631
  N      -3.377787     -1.720263      7.481921
  C      -2.447980     -2.724232      8.012213
  C      -2.084349     -3.763781      6.948851
  C      -2.980441     -5.039757      6.797982
  C      -2.325164     -6.180740      7.611655
  C      -2.410807     -5.954843      9.127336
  C      -3.862012     -5.736316      9.618849
  C      -4.846517     -5.792849      8.452033
  C      -4.440188     -4.842851      7.323375
  H       1.949752     -1.834820      3.530171
  H       1.996338     -0.930693      1.982969
  H       1.178072     -2.499253      2.065415
  H       0.306958      0.040202      3.286049
  H      -0.144685     -1.966274      4.739709
  H      -1.471470     -0.892664      4.259810
  H      -0.760532     -3.613896      3.003220
  H      -2.016942     -3.233258      4.182098
  H      -1.168397     -3.464919      0.618601
  H      -0.976439     -1.756218      0.975750
  H      -1.914178     -2.002150     -1.281548
  H      -3.280031     -2.944446     -0.691939
  H      -4.040326     -0.651009     -1.016152
  H      -2.715881     -0.013466     -0.031964
  H      -4.816360     -0.135467      1.321239
  H      -4.947274     -1.866829      0.992394
  H      -3.892171     -1.388148      3.246108
  H      -2.602044     -0.504225      2.427264
  H     -10.380221     -5.219093      7.183502
  H     -10.521276     -4.797519      5.456584
  H     -11.112599     -6.368973      6.019047
  H      -8.927455     -7.093012      6.387380
  H      -7.948333     -4.944960      7.173606
  H      -6.981033     -6.001612      6.140006
  H      -6.947003     -3.511762      5.643884
  H      -8.626277     -3.595472      5.150627
  H      -8.587739     -6.175514      3.469470
  H      -9.250286     -4.627726      3.093178
  H      -9.029128     -5.695018      0.993822
  H      -7.396019     -6.261417      1.288340
  H      -7.926613     -4.009165     -0.204504
  H      -6.426069     -4.194284      0.703378
  H      -8.917818     -2.819469      1.838162
  H      -7.502758     -1.987262      1.201337
  H      -6.029339     -2.879567      2.806408
  H      -7.388330     -2.267015      3.719824
  H      -4.442176     -1.317519      9.245357
  H      -4.456177     -0.001952      8.049100
  H      -3.000739     -0.283980      9.052947
  H      -2.886503     -1.200595      6.746970
  H      -2.919377     -3.187152      8.892449
  H      -1.514795     -2.254062      8.387229
  H      -2.067630     -3.226763      5.993270
  H      -1.049148     -4.100755      7.115653
  H      -1.262836     -6.273815      7.341790
  H      -2.809478     -7.138256      7.359852
  H      -1.960520     -6.825593      9.625816
  H      -1.775487     -5.098888      9.401377
  H      -4.130081     -6.485264     10.378206
  H      -3.950742     -4.755656     10.114279
  H      -5.861589     -5.534522      8.790323
  H      -4.908703     -6.826058      8.069497
  H      -4.577484     -3.800501      7.643368
  H      -5.133769     -4.976752      6.488106
  N      -4.496802     -2.918885      4.794384
  H      -4.722906     -2.096165      5.363511
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.176747594937
  N      -3.413407     -3.841406      2.225632
  C      -3.419081     -4.864669      1.168114
  C      -2.883885     -6.182371      1.698180
  N      -3.647777     -6.537619      2.914456
  C      -4.967365     -7.148210      2.634644
  C      -5.940911     -6.668644      3.701436
  N      -5.918919     -5.194221      3.729221
  Mo     -4.125801     -4.413061      3.985138
  N      -3.055665     -5.414911      5.327575
  C      -2.081476     -6.375097      4.776280
  C      -2.847105     -7.333979      3.875918
  H      -1.577321     -6.937318      5.569511
  H      -1.289818     -5.855726      4.206415
  H      -3.540889     -7.920178      4.493218
  H      -2.178866     -8.030458      3.342240
  H      -6.950276     -7.037439      3.486117
  H      -5.653486     -7.078071      4.686394
  H      -5.312500     -6.801961      1.651737
  H      -4.889609     -8.248232      2.606141
  H      -2.826207     -4.552149      0.303291
  H      -4.453841     -5.000654      0.805988
  H      -1.831703     -6.050875      1.990846
  H      -2.938745     -6.991210      0.947830
  C       1.375684     -1.573593      2.585587
  N       0.120462     -0.884154      2.872421
  C      -0.720181     -1.586124      3.838421
  C      -1.461843     -2.811928      3.293776
  C      -2.491268     -2.631340      2.141556
  C      -1.738228     -2.542281      0.797192
  C      -2.586069     -2.153746     -0.420950
  C      -3.409675     -0.892925     -0.162060
  C      -4.231577     -1.057373      1.115157
  C      -3.318906     -1.342076      2.305574
  C     -10.281525     -5.627128      6.142630
  N      -8.984682     -6.233655      5.853051
  C      -7.848011     -5.359925      6.149315
  C      -7.672647     -4.177867      5.192763
  C      -7.239095     -4.444925      3.731120
  C      -8.336755     -5.221045      2.973875
  C      -8.089325     -5.407013      1.472561
  C      -7.538094     -4.127478      0.808082
  C      -7.823685     -2.912359      1.687857
  C      -7.071551     -3.058258      3.014147
  C      -3.843453     -0.791789      8.558545
  N      -3.393581     -1.720345      7.521586
  C      -2.465840     -2.732567      8.039877
  C      -2.097271     -3.758062      6.963775
  C      -2.987521     -5.035647      6.800139
  C      -2.335728     -6.178644      7.613493
  C      -2.434192     -5.962551      9.129657
  C      -3.889949     -5.750278      9.610432
  C      -4.865111     -5.801900      8.435470
  C      -4.451762     -4.844985      7.315056
  H       1.954458     -1.836483      3.495719
  H       2.003658     -0.941962      1.942998
  H       1.177776     -2.506267      2.035987
  H       0.322634      0.047829      3.235916
  H      -0.132161     -1.937692      4.717210
  H      -1.459067     -0.868783      4.227392
  H      -0.752525     -3.603002      2.996931
  H      -2.001614     -3.217014      4.176449
  H      -1.169218     -3.469133      0.615815
  H      -0.981363     -1.757972      0.963625
  H      -1.922102     -2.014251     -1.288361
  H      -3.281954     -2.963284     -0.695922
  H      -4.058430     -0.677377     -1.024935
  H      -2.735238     -0.025864     -0.047802
  H      -4.828673     -0.153511      1.312790
  H      -4.952332     -1.886322      0.991671
  H      -3.893142     -1.390396      3.240589
  H      -2.610436     -0.504667      2.412097
  H     -10.352513     -5.200423      7.165471
  H     -10.489489     -4.815865      5.429252
  H     -11.073057     -6.379114      6.022596
  H      -8.887484     -7.084705      6.408457
  H      -7.916553     -4.932500      7.175656
  H      -6.943307     -5.985944      6.143469
  H      -6.921976     -3.501941      5.636555
  H      -8.604709     -3.589907      5.156381
  H      -8.586302     -6.161902      3.479823
  H      -9.243891     -4.610070      3.106933
  H      -9.048326     -5.685494      1.008737
  H      -7.414189     -6.256805      1.288719
  H      -7.955751     -4.003613     -0.201752
  H      -6.443712     -4.200222      0.683012
  H      -8.908980     -2.802967      1.848483
  H      -7.492853     -1.984521      1.196328
  H      -6.012034     -2.883935      2.796263
  H      -7.363080     -2.260159      3.714314
  H      -4.461939     -1.337307      9.287616
  H      -4.465285     -0.005033      8.109875
  H      -3.014354     -0.308835      9.114243
  H      -2.900816     -1.192171      6.794382
  H      -2.941598     -3.208123      8.911002
  H      -1.534599     -2.267529      8.425858
  H      -2.083808     -3.210884      6.013940
  H      -1.060505     -4.092158      7.127114
  H      -1.271277     -6.268308      7.350673
  H      -2.816933     -7.135428      7.352845
  H      -1.986791     -6.836187      9.625725
  H      -1.802865     -5.107405      9.415250
  H      -4.162706     -6.504406     10.363018
  H      -3.984977     -4.772879     10.111187
  H      -5.883047     -5.546783      8.767653
  H      -4.922978     -6.833124      8.046810
  H      -4.595475     -3.804647      7.638703
  H      -5.136917     -4.977160      6.472423
  N      -4.495266     -2.920020      4.797364
  H      -4.719729     -2.100244      5.370812
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.178141760041
  N      -3.398489     -3.857486      2.258107
  C      -3.421104     -4.865724      1.192935
  C      -2.895576     -6.189710      1.713094
  N      -3.659207     -6.545501      2.925632
  C      -4.975423     -7.151912      2.638219
  C      -5.951423     -6.669775      3.695464
  N      -5.922460     -5.199648      3.720474
  Mo     -4.132872     -4.427022      4.002697
  N      -3.062058     -5.424402      5.339375
  C      -2.095607     -6.385338      4.786232
  C      -2.863391     -7.341518      3.887607
  H      -1.593662     -6.951614      5.578122
  H      -1.302165     -5.869625      4.215524
  H      -3.558327     -7.925789      4.505656
  H      -2.196147     -8.040559      3.355753
  H      -6.960394     -7.036659      3.474994
  H      -5.671223     -7.079491      4.682429
  H      -5.312853     -6.805993      1.652391
  H      -4.901778     -8.252371      2.611164
  H      -2.825682     -4.553778      0.329949
  H      -4.458202     -4.989122      0.832404
  H      -1.841284     -6.069211      2.002390
  H      -2.959325     -6.991825      0.956123
  C       1.375544     -1.587443      2.565485
  N       0.126307     -0.888745      2.857245
  C      -0.712236     -1.580669      3.832379
  C      -1.459509     -2.809310      3.301285
  C      -2.498670     -2.636469      2.161436
  C      -1.756503     -2.537696      0.810756
  C      -2.611585     -2.147335     -0.402006
  C      -3.445655     -0.895598     -0.131900
  C      -4.258930     -1.074631      1.148765
  C      -3.337075     -1.355587      2.332835
  C     -10.291141     -5.663197      6.069394
  N      -8.983699     -6.263515      5.815948
  C      -7.859317     -5.380720      6.132070
  C      -7.678556     -4.191063      5.185718
  C      -7.235884     -4.445736      3.724728
  C      -8.335405     -5.206962      2.954671
  C      -8.080830     -5.384441      1.453723
  C      -7.520104     -4.103317      0.800688
  C      -7.795370     -2.892915      1.690866
  C      -7.052988     -3.055067      3.021208
  C      -3.810533     -0.769617      8.538615
  N      -3.378830     -1.710855      7.504790
  C      -2.449345     -2.722077      8.022242
  C      -2.092176     -3.756788      6.950553
  C      -2.982763     -5.035312      6.806485
  C      -2.327482     -6.173205      7.624250
  C      -2.417313     -5.949080      9.139616
  C      -3.870284     -5.730747      9.626918
  C      -4.852976     -5.786476      8.458101
  C      -4.443451     -4.837991      7.329220
  H       1.954358     -1.856342      3.473938
  H       2.006687     -0.958819      1.923010
  H       1.169647     -2.517672      2.014549
  H       0.337833      0.043747      3.214092
  H      -0.120859     -1.926772      4.711252
  H      -1.447279     -0.858195      4.219164
  H      -0.751441     -3.599749      2.999332
  H      -1.988365     -3.213483      4.184945
  H      -1.183982     -3.460984      0.622025
  H      -1.002380     -1.750524      0.976196
  H      -1.950688     -1.994717     -1.269630
  H      -3.300817     -2.960564     -0.682827
  H      -4.101447     -0.682416     -0.990088
  H      -2.779413     -0.022406     -0.016462
  H      -4.862516     -0.176856      1.354693
  H      -4.972649     -1.908535      1.024806
  H      -3.905143     -1.410770      3.271539
  H      -2.635589     -0.511895      2.436800
  H     -10.386102     -5.219767      7.083145
  H     -10.491293     -4.866382      5.337675
  H     -11.073526     -6.424326      5.946897
  H      -8.893539     -7.109003      6.381227
  H      -7.945862     -4.959499      7.159611
  H      -6.949824     -5.999734      6.134713
  H      -6.931338     -3.519414      5.640231
  H      -8.610682     -3.603262      5.148313
  H      -8.593939     -6.150092      3.451946
  H      -9.238281     -4.589352      3.086388
  H      -9.038374     -5.656203      0.982986
  H      -7.407719     -6.235560      1.268184
  H      -7.938126     -3.966575     -0.207367
  H      -6.427071     -4.185292      0.672610
  H      -8.880188     -2.773483      1.847508
  H      -7.452655     -1.964756      1.208046
  H      -5.989309     -2.888126      2.816326
  H      -7.345226     -2.260021      3.724654
  H      -4.426162     -1.303123      9.279014
  H      -4.430167      0.018418      8.089104
  H      -2.971372     -0.289203      9.081307
  H      -2.893266     -1.192666      6.765746
  H      -2.920629     -3.190130      8.899756
  H      -1.514200     -2.256555      8.398031
  H      -2.092128     -3.217545      5.995612
  H      -1.053194     -4.088762      7.104382
  H      -1.264988     -6.266860      7.354808
  H      -2.812967     -7.130410      7.372904
  H      -1.970204     -6.822062      9.637186
  H      -1.782173     -5.094546      9.418517
  H      -4.140876     -6.480003     10.385214
  H      -3.960221     -4.750392     10.122915
  H      -5.867844     -5.525647      8.795400
  H      -4.917375     -6.819837      8.075878
  H      -4.584031     -3.795117      7.646145
  H      -5.132442     -4.975114      6.490532
  N      -4.499736     -2.937824      4.820777
  H      -4.719349     -2.123474      5.403310
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.179117862975
  N      -3.381686     -3.863672      2.279691
  C      -3.423957     -4.860396      1.209011
  C      -2.905943     -6.189540      1.721473
  N      -3.666433     -6.542981      2.933979
  C      -4.979932     -7.148254      2.643501
  C      -5.956846     -6.662206      3.693578
  N      -5.921286     -5.194939      3.712700
  Mo     -4.133575     -4.428865      4.014820
  N      -3.061505     -5.421387      5.347709
  C      -2.101149     -6.383184      4.793009
  C      -2.872155     -7.337301      3.896041
  H      -1.601662     -6.954140      5.583246
  H      -1.305669     -5.870752      4.222124
  H      -3.567494     -7.919199      4.515993
  H      -2.206489     -8.039172      3.365754
  H      -6.965603     -7.028307      3.471045
  H      -5.681458     -7.070470      4.682496
  H      -5.312644     -6.804866      1.655092
  H      -4.908644     -8.249004      2.619584
  H      -2.828454     -4.551039      0.345260
  H      -4.464136     -4.972168      0.853101
  H      -1.849125     -6.078151      2.004472
  H      -2.979756     -6.987415      0.960915
  C       1.384264     -1.601410      2.524285
  N       0.142325     -0.891257      2.819888
  C      -0.693543     -1.569075      3.807467
  C      -1.448137     -2.800477      3.293159
  C      -2.498217     -2.636578      2.165556
  C      -1.768545     -2.537423      0.807456
  C      -2.632489     -2.151277     -0.400324
  C      -3.472340     -0.904387     -0.125078
  C      -4.274576     -1.087385      1.161875
  C      -3.341883     -1.359869      2.339459
  C     -10.268184     -5.696486      6.034331
  N      -8.946509     -6.277806      5.811834
  C      -7.842334     -5.371128      6.132208
  C      -7.674121     -4.183137      5.181421
  C      -7.229332     -4.437859      3.720650
  C      -8.332486     -5.192857      2.949180
  C      -8.074058     -5.375581      1.449839
  C      -7.508714     -4.097326      0.795231
  C      -7.776173     -2.884721      1.684967
  C      -7.038311     -3.048800      3.017689
  C      -3.812118     -0.775091      8.568487
  N      -3.384110     -1.711791      7.528903
  C      -2.454653     -2.726816      8.039425
  C      -2.097763     -3.754233      6.960161
  C      -2.985702     -5.033399      6.813137
  C      -2.333579     -6.171308      7.632782
  C      -2.429268     -5.948999      9.147866
  C      -3.884108     -5.730222      9.629530
  C      -4.862869     -5.784744      8.457193
  C      -4.448552     -4.836092      7.330279
  H       1.964206     -1.873023      3.431206
  H       2.017994     -0.979130      1.878324
  H       1.168547     -2.531099      1.976302
  H       0.364275      0.042686      3.166300
  H      -0.098063     -1.908361      4.686310
  H      -1.423150     -0.839448      4.190989
  H      -0.742635     -3.591782      2.987453
  H      -1.968553     -3.202055      4.179154
  H      -1.195044     -3.459411      0.615715
  H      -1.015403     -1.747959      0.965953
  H      -1.976392     -1.993298     -1.270596
  H      -3.318030     -2.968218     -0.679415
  H      -4.136341     -0.697023     -0.978303
  H      -2.811248     -0.026700     -0.015416
  H      -4.882081     -0.193159      1.371625
  H      -4.983193     -1.925708      1.044105
  H      -3.902082     -1.414764      3.282990
  H      -2.644405     -0.511861      2.434457
  H     -10.384708     -5.231088      7.035816
  H     -10.473704     -4.921654      5.280929
  H     -11.034011     -6.475505      5.920707
  H      -8.850963     -7.111967      6.392818
  H      -7.946031     -4.945593      7.156275
  H      -6.921410     -5.972682      6.145730
  H      -6.932985     -3.504359      5.634655
  H      -8.611661     -3.604210      5.142822
  H      -8.596399     -6.133998      3.447134
  H      -9.231598     -4.568962      3.076527
  H      -9.030431     -5.647582      0.977039
  H      -7.401090     -6.227923      1.269497
  H      -7.929225     -3.958126     -0.211404
  H      -6.416848     -4.185919      0.663560
  H      -8.860313     -2.758161      1.840077
  H      -7.426643     -1.959575      1.201381
  H      -5.972254     -2.888716      2.818890
  H      -7.330296     -2.251400      3.718513
  H      -4.430271     -1.310401      9.305327
  H      -4.428095      0.018175      8.123336
  H      -2.970885     -0.301803      9.114027
  H      -2.899664     -1.190827      6.791524
  H      -2.927521     -3.201392      8.912529
  H      -1.520206     -2.263872      8.419764
  H      -2.105021     -3.210564      6.007811
  H      -1.057240     -4.084087      7.107742
  H      -1.270334     -6.265409      7.366678
  H      -2.819283     -7.127719      7.378907
  H      -1.985448     -6.823558      9.645530
  H      -1.794620     -5.095569      9.431087
  H      -4.158124     -6.479775     10.386244
  H      -3.975445     -4.750149     10.125707
  H      -5.878324     -5.522506      8.791580
  H      -4.927637     -6.817777      8.074323
  H      -4.591175     -3.793417      7.646676
  H      -5.133254     -4.974001      6.487803
  N      -4.497803     -2.943627      4.840007
  H      -4.711624     -2.134333      5.431619
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.180331456548
  N      -3.348855     -3.877504      2.312033
  C      -3.415361     -4.857190      1.231567
  C      -2.916010     -6.195999      1.735383
  N      -3.684151     -6.544942      2.941765
  C      -4.991987     -7.149957      2.636079
  C      -5.977209     -6.662098      3.674254
  N      -5.934381     -5.197222      3.692359
  Mo     -4.147434     -4.439563      4.023591
  N      -3.076242     -5.420562      5.357363
  C      -2.125538     -6.386998      4.804388
  C      -2.899982     -7.338062      3.909283
  H      -1.632446     -6.964946      5.594255
  H      -1.324739     -5.882205      4.234191
  H      -3.600506     -7.913231      4.529980
  H      -2.235865     -8.046887      3.386083
  H      -6.984285     -7.027981      3.445533
  H      -5.711342     -7.073102      4.664592
  H      -5.312732     -6.808397      1.642935
  H      -4.921195     -8.250833      2.614092
  H      -2.811989     -4.553338      0.371569
  H      -4.456965     -4.949424      0.873913
  H      -1.857873     -6.099387      2.017893
  H      -2.999302     -6.987275      0.969017
  C       1.400152     -1.619612      2.505644
  N       0.166179     -0.893494      2.796507
  C      -0.671904     -1.549904      3.797617
  C      -1.429560     -2.787039      3.302372
  C      -2.486109     -2.640876      2.180957
  C      -1.760498     -2.540788      0.819390
  C      -2.621709     -2.155140     -0.390336
  C      -3.465069     -0.910295     -0.113760
  C      -4.266746     -1.098030      1.172686
  C      -3.333841     -1.366409      2.351715
  C     -10.257459     -5.795267      5.980733
  N      -8.921729     -6.350172      5.772543
  C      -7.838853     -5.426436      6.117924
  C      -7.682847     -4.218547      5.190552
  C      -7.238517     -4.442026      3.724149
  C      -8.351410     -5.175548      2.943604
  C      -8.100405     -5.335941      1.441165
  C      -7.533322     -4.048948      0.806090
  C      -7.784552     -2.850763      1.720351
  C      -7.044474     -3.040817      3.048892
  C      -3.782126     -0.740164      8.533468
  N      -3.362628     -1.687900      7.499837
  C      -2.444945     -2.710110      8.018692
  C      -2.097567     -3.750305      6.947069
  C      -2.992339     -5.026002      6.816879
  C      -2.343986     -6.163101      7.639196
  C      -2.429962     -5.933114      9.153511
  C      -3.880479     -5.699773      9.641609
  C      -4.866722     -5.753386      8.475200
  C      -4.451678     -4.814566      7.340329
  H       1.975753     -1.892041      3.415162
  H       2.041244     -1.007422      1.857456
  H       1.174969     -2.550150      1.962917
  H       0.399873      0.043326      3.127025
  H      -0.076160     -1.877063      4.680986
  H      -1.397448     -0.810387      4.169663
  H      -0.722536     -3.577944      2.999102
  H      -1.948750     -3.186031      4.185258
  H      -1.185642     -3.461977      0.628092
  H      -1.008734     -1.749932      0.977416
  H      -1.961816     -1.991207     -1.256643
  H      -3.303367     -2.973119     -0.675944
  H      -4.130243     -0.705078     -0.966553
  H      -2.807063     -0.030720     -0.002322
  H      -4.878223     -0.206781      1.383575
  H      -4.969282     -1.938545      1.052364
  H      -3.894290     -1.420453      3.295644
  H      -2.639267     -0.515751      2.443650
  H     -10.393673     -5.331376      6.980309
  H     -10.471938     -5.026298      5.223889
  H     -11.005099     -6.590901      5.861704
  H      -8.819653     -7.186569      6.349375
  H      -7.960010     -5.020381      7.147787
  H      -6.906066     -6.009160      6.127430
  H      -6.945517     -3.546238      5.658095
  H      -8.624954     -3.646533      5.165121
  H      -8.615577     -6.124724      3.425576
  H      -9.245178     -4.547158      3.084285
  H      -9.058928     -5.599068      0.967926
  H      -7.428983     -6.186040      1.245988
  H      -7.963714     -3.885987     -0.192748
  H      -6.444619     -4.145328      0.661259
  H      -8.866822     -2.719346      1.883180
  H      -7.430241     -1.920378      1.250698
  H      -5.976284     -2.885265      2.856232
  H      -7.334505     -2.254382      3.762688
  H      -4.412587     -1.262367      9.269126
  H      -4.383227      0.060268      8.080978
  H      -2.936479     -0.277686      9.081162
  H      -2.872180     -1.177429      6.760015
  H      -2.927181     -3.173628      8.892479
  H      -1.507381     -2.253902      8.398711
  H      -2.113277     -3.217979      5.988290
  H      -1.057438     -4.083242      7.090210
  H      -1.283181     -6.267126      7.366949
  H      -2.839404     -7.116400      7.392336
  H      -1.992003     -6.810199      9.651863
  H      -1.786748     -5.084120      9.430444
  H      -4.156489     -6.442871     10.403920
  H      -3.961453     -4.716121     10.132381
  H      -5.877479     -5.479926      8.814917
  H      -4.942976     -6.787899      8.098982
  H      -4.586463     -3.769281      7.650861
  H      -5.140125     -4.954925      6.501113
  N      -4.514918     -2.965478      4.861650
  H      -4.720606     -2.166999      5.471057
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.181391774009
  N      -3.310240     -3.890119      2.348767
  C      -3.405986     -4.850477      1.253688
  C      -2.931994     -6.204613      1.742902
  N      -3.706482     -6.549423      2.946358
  C      -5.013229     -7.150631      2.630009
  C      -6.002878     -6.661425      3.663446
  N      -5.945660     -5.196953      3.687126
  Mo     -4.153574     -4.453518      4.036139
  N      -3.078273     -5.429281      5.365115
  C      -2.141839     -6.404573      4.807311
  C      -2.929451     -7.347255      3.914146
  H      -1.654683     -6.994421      5.592007
  H      -1.335720     -5.909352      4.236047
  H      -3.634800     -7.913268      4.537874
  H      -2.273200     -8.065330      3.393370
  H      -7.010514     -7.020838      3.428063
  H      -5.747261     -7.082438      4.652104
  H      -5.325127     -6.805769      1.635189
  H      -4.945913     -8.251621      2.604974
  H      -2.795762     -4.551127      0.397073
  H      -4.449244     -4.918274      0.895841
  H      -1.871625     -6.128865      2.021880
  H      -3.030844     -6.986777      0.969410
  C       1.417151     -1.613841      2.465821
  N       0.190905     -0.880335      2.769936
  C      -0.636457     -1.528050      3.785934
  C      -1.396886     -2.769320      3.307260
  C      -2.474875     -2.640152      2.202852
  C      -1.773374     -2.524140      0.829185
  C      -2.655775     -2.141484     -0.365956
  C      -3.511275     -0.909451     -0.068147
  C      -4.291363     -1.116871      1.228698
  C      -3.336808     -1.378131      2.392471
  C     -10.253051     -5.829510      5.947965
  N      -8.902592     -6.358631      5.768284
  C      -7.845618     -5.406875      6.117590
  C      -7.698899     -4.205309      5.180276
  C      -7.241700     -4.435433      3.717613
  C      -8.356228     -5.161375      2.930557
  C      -8.085795     -5.337465      1.433622
  C      -7.499375     -4.059463      0.796758
  C      -7.750166     -2.852378      1.698635
  C      -7.031942     -3.037837      3.039036
  C      -3.773969     -0.727590      8.497130
  N      -3.354458     -1.686921      7.474111
  C      -2.443520     -2.708450      8.007943
  C      -2.095165     -3.758202      6.945693
  C      -2.990293     -5.034765      6.821961
  C      -2.343441     -6.167851      7.649449
  C      -2.427173     -5.928796      9.162277
  C      -3.876501     -5.689898      9.650564
  C      -4.864290     -5.750782      8.485760
  C      -4.450074     -4.819123      7.344979
  H       1.998374     -1.892191      3.369738
  H       2.056182     -1.003240      1.814623
  H       1.181467     -2.541177      1.922684
  H       0.434776      0.056601      3.092010
  H      -0.029945     -1.848658      4.664150
  H      -1.356198     -0.784604      4.160661
  H      -0.688821     -3.555358      2.994539
  H      -1.907795     -3.172698      4.190735
  H      -1.190911     -3.437299      0.623906
  H      -1.029289     -1.725058      0.980492
  H      -2.008199     -1.960428     -1.237909
  H      -3.329752     -2.965673     -0.650774
  H      -4.192395     -0.708528     -0.908957
  H      -2.863629     -0.022254      0.039795
  H      -4.912177     -0.236170      1.454975
  H      -4.982331     -1.967352      1.112254
  H      -3.882319     -1.443957      3.344718
  H      -2.653008     -0.518554      2.476284
  H     -10.412012     -5.347320      6.935090
  H     -10.476201     -5.083329      5.171646
  H     -10.979878     -6.645294      5.839308
  H      -8.793085     -7.182970      6.360670
  H      -7.991285     -4.991977      7.140396
  H      -6.899509     -5.966813      6.145090
  H      -6.970324     -3.525735      5.649937
  H      -8.646071     -3.642863      5.144595
  H      -8.631508     -6.105403      3.415488
  H      -9.243823     -4.521710      3.054243
  H      -9.038319     -5.599760      0.948511
  H      -7.415724     -6.192561      1.257952
  H      -7.918285     -3.896923     -0.206793
  H      -6.410375     -4.169467      0.664569
  H      -8.832916     -2.710115      1.846268
  H      -7.380799     -1.929750      1.225822
  H      -5.958879     -2.892772      2.863552
  H      -7.329327     -2.244939      3.742142
  H      -4.412687     -1.238528      9.233028
  H      -4.365840      0.072947      8.033505
  H      -2.928373     -0.266948      9.045666
  H      -2.859023     -1.185777      6.731536
  H      -2.935005     -3.163467      8.880781
  H      -1.507611     -2.252019      8.390500
  H      -2.116485     -3.235734      5.982689
  H      -1.054825     -4.089008      7.089416
  H      -1.283382     -6.275225      7.376927
  H      -2.841210     -7.120942      7.407443
  H      -1.991148     -6.804392      9.664500
  H      -1.782469     -5.079376      9.433768
  H      -4.152597     -6.427359     10.417952
  H      -3.955692     -4.702794     10.133994
  H      -5.873800     -5.473612      8.825751
  H      -4.942061     -6.787204      8.116461
  H      -4.585334     -3.772752      7.649912
  H      -5.138609     -4.966465      6.505886
  N      -4.516298     -2.994846      4.897358
  H      -4.701781     -2.210715      5.533204
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.182451471507
  N      -3.262693     -3.903140      2.374176
  C      -3.376574     -4.851925      1.266892
  C      -2.938433     -6.220949      1.752835
  N      -3.732533     -6.555257      2.949139
  C      -5.039442     -7.150388      2.615185
  C      -6.037676     -6.658602      3.642019
  N      -5.967686     -5.192630      3.673283
  Mo     -4.165555     -4.463248      4.034268
  N      -3.092616     -5.433577      5.370310
  C      -2.169771     -6.424752      4.816086
  C      -2.971139     -7.359737      3.924801
  H      -1.693481     -7.023249      5.601206
  H      -1.354790     -5.944041      4.244964
  H      -3.687470     -7.909690      4.550469
  H      -2.324539     -8.092395      3.412116
  H      -7.045679     -7.010259      3.398054
  H      -5.794450     -7.089875      4.629404
  H      -5.337998     -6.800709      1.617947
  H      -4.975815     -8.251396      2.587335
  H      -2.749465     -4.562251      0.418879
  H      -4.416763     -4.893955      0.897196
  H      -1.879100     -6.168225      2.040002
  H      -3.047478     -6.997381      0.975613
  C       1.442984     -1.606120      2.443036
  N       0.220928     -0.866649      2.749083
  C      -0.600805     -1.502711      3.777503
  C      -1.357011     -2.751181      3.315408
  C      -2.445215     -2.642514      2.215971
  C      -1.753199     -2.526260      0.837263
  C      -2.643353     -2.151379     -0.354373
  C      -3.502933     -0.922395     -0.054031
  C      -4.276040     -1.131920      1.246746
  C      -3.314530     -1.385298      2.406881
  C     -10.237058     -5.919751      5.927562
  N      -8.875383     -6.415734      5.737276
  C      -7.840942     -5.447912      6.107577
  C      -7.715580     -4.227155      5.192058
  C      -7.260161     -4.429499      3.724957
  C      -8.381792     -5.137208      2.929609
  C      -8.109866     -5.295098      1.430858
  C      -7.514999     -4.011305      0.813355
  C      -7.762361     -2.815141      1.730328
  C      -7.050740     -3.019573      3.071233
  C      -3.775378     -0.689725      8.433712
  N      -3.357356     -1.668646      7.428481
  C      -2.458326     -2.689701      7.985894
  C      -2.106657     -3.755018      6.940332
  C      -3.000418     -5.035517      6.825417
  C      -2.346497     -6.161934      7.654665
  C      -2.420830     -5.911989      9.166100
  C      -3.867429     -5.674652      9.662392
  C      -4.862370     -5.748668      8.504420
  C      -4.459329     -4.822697      7.355169
  H       2.026203     -1.882954      3.345969
  H       2.081639     -0.999965      1.787666
  H       1.201735     -2.534412      1.904484
  H       0.469918      0.072615      3.059887
  H       0.011135     -1.812057      4.655745
  H      -1.318550     -0.754831      4.146792
  H      -0.644608     -3.533556      3.003925
  H      -1.867758     -3.155163      4.198825
  H      -1.166662     -3.436477      0.631403
  H      -1.013353     -1.722205      0.982021
  H      -1.999556     -1.966937     -1.228247
  H      -3.313820     -2.979226     -0.635885
  H      -4.189694     -0.726359     -0.891189
  H      -2.858483     -0.032671      0.049488
  H      -4.901575     -0.255266      1.474770
  H      -4.960796     -1.987346      1.133647
  H      -3.855350     -1.452139      3.361418
  H      -2.635747     -0.521572      2.483955
  H     -10.404689     -5.458116      6.922856
  H     -10.478524     -5.166334      5.164254
  H     -10.945047     -6.750167      5.807409
  H      -8.749248     -7.248806      6.313804
  H      -7.999223     -5.054806      7.136905
  H      -6.881764     -5.985443      6.125834
  H      -6.991555     -3.550747      5.672876
  H      -8.669055     -3.675414      5.169238
  H      -8.657712     -6.087874      3.400769
  H      -9.264804     -4.493669      3.061912
  H      -9.061483     -5.548259      0.939515
  H      -7.441399     -6.149464      1.247456
  H      -7.931606     -3.830770     -0.187922
  H      -6.426514     -4.127841      0.682546
  H      -8.844939     -2.671582      1.876579
  H      -7.388724     -1.888295      1.269835
  H      -5.976393     -2.872696      2.904220
  H      -7.353261     -2.237855      3.784232
  H      -4.422932     -1.182686      9.173569
  H      -4.356233      0.108788      7.953417
  H      -2.928873     -0.228767      8.979811
  H      -2.851950     -1.182252      6.682833
  H      -2.962134     -3.129815      8.859254
  H      -1.524070     -2.232972      8.370759
  H      -2.128864     -3.247278      5.970347
  H      -1.066425     -4.082284      7.089833
  H      -1.287949     -6.268380      7.376191
  H      -2.843187     -7.117408      7.420920
  H      -1.978755     -6.782561      9.671399
  H      -1.777779     -5.057973      9.426613
  H      -4.135513     -6.407091     10.437140
  H      -3.947230     -4.684035     10.137986
  H      -5.870429     -5.472815      8.849423
  H      -4.938005     -6.787664      8.142989
  H      -4.598780     -3.776351      7.656502
  H      -5.151241     -4.979637      6.520652
  N      -4.525778     -3.017386      4.916465
  H      -4.684648     -2.247085      5.579635
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.183492756775
  N      -3.216444     -3.915838      2.391328
  C      -3.336482     -4.863089      1.275855
  C      -2.936953     -6.243572      1.765362
  N      -3.754565     -6.564993      2.954141
  C      -5.064630     -7.149165      2.602638
  C      -6.069249     -6.654304      3.623823
  N      -5.985859     -5.185682      3.666458
  Mo     -4.170478     -4.468958      4.031292
  N      -3.102479     -5.442597      5.376362
  C      -2.194521     -6.456063      4.828835
  C      -3.011691     -7.380862      3.938400
  H      -1.731509     -7.060169      5.617676
  H      -1.369178     -5.992694      4.258221
  H      -3.741599     -7.911705      4.565038
  H      -2.378461     -8.129739      3.432512
  H      -7.078368     -6.994196      3.368932
  H      -5.840502     -7.096446      4.609927
  H      -5.349131     -6.790257      1.604502
  H      -5.007551     -8.250260      2.569577
  H      -2.689076     -4.585246      0.439294
  H      -4.370374     -4.882327      0.887781
  H      -1.880663     -6.214042      2.066642
  H      -3.053754     -7.017045      0.987010
  C       1.466025     -1.575221      2.403997
  N       0.243219     -0.842136      2.722106
  C      -0.563468     -1.479613      3.761664
  C      -1.312362     -2.735854      3.313177
  C      -2.415293     -2.643156      2.222992
  C      -1.739959     -2.518784      0.836835
  C      -2.649153     -2.154763     -0.344098
  C      -3.519549     -0.936113     -0.033335
  C      -4.275821     -1.154838      1.276021
  C      -3.297836     -1.396674      2.424731
  C     -10.225946     -5.980957      5.914621
  N      -8.854968     -6.446702      5.713415
  C      -7.840680     -5.464687      6.099660
  C      -7.733414     -4.231965      5.197121
  C      -7.277331     -4.417763      3.727845
  C      -8.399936     -5.114381      2.922839
  C      -8.116703     -5.262569      1.424606
  C      -7.509677     -3.977026      0.822049
  C      -7.765915     -2.785900      1.742839
  C      -7.069567     -2.998990      3.090209
  C      -3.785218     -0.669291      8.381072
  N      -3.361626     -1.664733      7.394132
  C      -2.475517     -2.684628      7.976721
  C      -2.113757     -3.760356      6.946576
  C      -3.007676     -5.042428      6.833165
  C      -2.350343     -6.165393      7.663534
  C      -2.415857     -5.904376      9.173625
  C      -3.859681     -5.665454      9.677226
  C      -4.861083     -5.747940      8.525373
  C      -4.464327     -4.827939      7.369063
  H       2.059693     -1.849152      3.300979
  H       2.094998     -0.965643      1.742418
  H       1.224122     -2.504555      1.867591
  H       0.489649      0.099406      3.028055
  H       0.059790     -1.780420      4.634842
  H      -1.281605     -0.733871      4.134549
  H      -0.596414     -3.513361      2.997659
  H      -1.815322     -3.141421      4.202096
  H      -1.143950     -3.421074      0.624240
  H      -1.008694     -1.705391      0.972706
  H      -2.017678     -1.961926     -1.225157
  H      -3.312808     -2.990382     -0.618109
  H      -4.218148     -0.747231     -0.862342
  H      -2.883422     -0.039612      0.063095
  H      -4.910483     -0.286720      1.511059
  H      -4.950728     -2.020106      1.170668
  H      -3.826629     -1.470853      3.385197
  H      -2.628178     -0.525255      2.493459
  H     -10.400601     -5.541752      6.918851
  H     -10.483158     -5.217920      5.166159
  H     -10.918155     -6.822467      5.779944
  H      -8.712219     -7.287438      6.274844
  H      -8.010274     -5.087184      7.133026
  H      -6.871017     -5.982695      6.114053
  H      -7.014464     -3.553522      5.683995
  H      -8.692579     -3.690310      5.180928
  H      -8.679871     -6.068065      3.385579
  H      -9.280611     -4.467790      3.055115
  H      -9.064403     -5.508679      0.922153
  H      -7.449538     -6.118085      1.242211
  H      -7.913734     -3.788605     -0.182922
  H      -6.419574     -4.097002      0.704742
  H      -8.850238     -2.643417      1.877631
  H      -7.388099     -1.856219      1.291483
  H      -5.995049     -2.842612      2.935475
  H      -7.384569     -2.226695      3.807929
  H      -4.441012     -1.148150      9.122752
  H      -4.357376      0.125129      7.883881
  H      -2.941012     -0.204868      8.927462
  H      -2.841036     -1.189509      6.650837
  H      -2.993824     -3.113055      8.847557
  H      -1.545218     -2.227065      8.369411
  H      -2.126967     -3.263056      5.971240
  H      -1.075092     -4.086063      7.108220
  H      -1.293256     -6.273691      7.379341
  H      -2.847783     -7.122412      7.438414
  H      -1.968938     -6.770033      9.683045
  H      -1.772904     -5.046863      9.422825
  H      -4.122128     -6.392674     10.458766
  H      -3.937515     -4.671501     10.146139
  H      -5.867421     -5.470500      8.874120
  H      -4.937758     -6.789052      8.170333
  H      -4.602765     -3.781030      7.669575
  H      -5.159722     -4.987778      6.539147
  N      -4.520831     -3.032061      4.931027
  H      -4.642373     -2.273155      5.620102
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.184318846445
  N      -3.179128     -3.921446      2.404929
  C      -3.296426     -4.869118      1.282689
  C      -2.932741     -6.258353      1.775348
  N      -3.773466     -6.571634      2.954205
  C      -5.086606     -7.141644      2.582990
  C      -6.096183     -6.648084      3.599405
  N      -6.002658     -5.177562      3.659331
  Mo     -4.176159     -4.469684      4.028867
  N      -3.117373     -5.457261      5.379461
  C      -2.222074     -6.490735      4.838438
  C      -3.050461     -7.403091      3.944191
  H      -1.771808     -7.097948      5.631781
  H      -1.387378     -6.040672      4.270510
  H      -3.794155     -7.918891      4.567415
  H      -2.429557     -8.164038      3.441240
  H      -7.106024     -6.975523      3.331780
  H      -5.881629     -7.101876      4.583521
  H      -5.356839     -6.768184      1.586140
  H      -5.036718     -8.242714      2.539547
  H      -2.625622     -4.601147      0.461008
  H      -4.321352     -4.865858      0.870820
  H      -1.881138     -6.250879      2.094077
  H      -3.053999     -7.027578      0.993827
  C       1.492846     -1.534929      2.385788
  N       0.264734     -0.814250      2.711728
  C      -0.531145     -1.460218      3.754156
  C      -1.270797     -2.724221      3.312866
  C      -2.381872     -2.642478      2.227388
  C      -1.716222     -2.522400      0.836783
  C      -2.639506     -2.179719     -0.339580
  C      -3.519297     -0.967009     -0.033097
  C      -4.261412     -1.178914      1.285491
  C      -3.271058     -1.400661      2.427282
  C     -10.216789     -6.035694      5.922708
  N      -8.841518     -6.479225      5.700285
  C      -7.837648     -5.491664      6.097665
  C      -7.746215     -4.245569      5.211086
  C      -7.296643     -4.407643      3.736537
  C      -8.418554     -5.091510      2.919341
  C      -8.128273     -5.217542      1.419845
  C      -7.512905     -3.925410      0.840156
  C      -7.781402     -2.746686      1.773163
  C      -7.097197     -2.976292      3.124261
  C      -3.816837     -0.655564      8.315438
  N      -3.386436     -1.668134      7.348272
  C      -2.500072     -2.676327      7.952872
  C      -2.129106     -3.764769      6.940936
  C      -3.018286     -5.052725      6.838041
  C      -2.349518     -6.166918      7.671432
  C      -2.405425     -5.891514      9.179692
  C      -3.847420     -5.658897      9.692251
  C      -4.856668     -5.756928      8.548398
  C      -4.472573     -4.843787      7.382017
  H       2.094244     -1.805519      3.278735
  H       2.112726     -0.918232      1.721910
  H       1.256756     -2.465254      1.848116
  H       0.502708      0.129111      3.019172
  H       0.098711     -1.754507      4.624977
  H      -1.253592     -0.719947      4.129842
  H      -0.551606     -3.498500      2.996581
  H      -1.764095     -3.128139      4.208686
  H      -1.110666     -3.418959      0.627335
  H      -0.992946     -1.699827      0.959965
  H      -2.018285     -1.989522     -1.228618
  H      -3.296609     -3.025572     -0.598718
  H      -4.226903     -0.792010     -0.857731
  H      -2.890249     -0.063754      0.048382
  H      -4.903701     -0.315345      1.516882
  H      -4.928395     -2.053036      1.196448
  H      -3.789876     -1.470398      3.393193
  H      -2.606316     -0.524201      2.481353
  H     -10.388985     -5.623457      6.938880
  H     -10.488628     -5.257104      5.195359
  H     -10.900672     -6.881509      5.771924
  H      -8.682737     -7.329728      6.242574
  H      -8.008763     -5.131478      7.137079
  H      -6.861990     -5.998098      6.102548
  H      -7.029002     -3.567093      5.701951
  H      -8.709390     -3.710690      5.207815
  H      -8.700303     -6.051474      3.368177
  H      -9.299162     -4.446011      3.059139
  H      -9.073683     -5.452704      0.907546
  H      -7.463069     -6.072752      1.228353
  H      -7.904619     -3.725021     -0.167513
  H      -6.420862     -4.043605      0.735169
  H      -8.867874     -2.609503      1.898170
  H      -7.403423     -1.809327      1.337748
  H      -6.024400     -2.801616      2.982085
  H      -7.427389     -2.221394      3.853682
  H      -4.468371     -1.123419      9.067957
  H      -4.393838      0.125639      7.802974
  H      -2.974417     -0.175807      8.851177
  H      -2.859458     -1.202887      6.601969
  H      -3.020750     -3.091880      8.828422
  H      -1.573653     -2.208633      8.342721
  H      -2.135755     -3.281047      5.957998
  H      -1.090107     -4.084190      7.112874
  H      -1.294012     -6.272265      7.379346
  H      -2.842923     -7.129142      7.459862
  H      -1.946941     -6.747629      9.695118
  H      -1.767487     -5.025979      9.414447
  H      -4.098676     -6.381127     10.482200
  H      -3.928402     -4.661475     10.153602
  H      -5.862478     -5.482588      8.901358
  H      -4.930083     -6.801510      8.201942
  H      -4.615770     -3.795920      7.677808
  H      -5.172007     -5.011719      6.558322
  N      -4.512909     -3.041194      4.946868
  H      -4.592036     -2.294832      5.660910
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.184921043583
  N      -3.150997     -3.930989      2.410387
  C      -3.252751     -4.889675      1.291814
  C      -2.911788     -6.279247      1.795842
  N      -3.772474     -6.582892      2.965325
  C      -5.086835     -7.142789      2.577685
  C      -6.102739     -6.648501      3.586304
  N      -6.004850     -5.176825      3.656999
  Mo     -4.173012     -4.469513      4.026575
  N      -3.124212     -5.463669      5.387539
  C      -2.237663     -6.515115      4.861059
  C      -3.068924     -7.421424      3.964516
  H      -1.801599     -7.119680      5.664091
  H      -1.392726     -6.077811      4.298091
  H      -3.825223     -7.924335      4.583363
  H      -2.455396     -8.192401      3.468003
  H      -7.111606     -6.968370      3.306385
  H      -5.901481     -7.107243      4.571045
  H      -5.343910     -6.760208      1.580687
  H      -5.042026     -8.243931      2.528327
  H      -2.560970     -4.632006      0.484557
  H      -4.267532     -4.877265      0.854814
  H      -1.865088     -6.283637      2.130648
  H      -3.031228     -7.049644      1.015070
  C       1.493877     -1.488527      2.323704
  N       0.261433     -0.782992      2.666291
  C      -0.510312     -1.436181      3.722855
  C      -1.241035     -2.711495      3.297045
  C      -2.366091     -2.641007      2.225137
  C      -1.717783     -2.505950      0.827894
  C      -2.661179     -2.175543     -0.336592
  C      -3.558864     -0.979774     -0.015760
  C      -4.279124     -1.206207      1.312584
  C      -3.269424     -1.412188      2.439952
  C     -10.231384     -6.048861      5.901874
  N      -8.856434     -6.492436      5.677045
  C      -7.851593     -5.512516      6.090895
  C      -7.752543     -4.258547      5.216553
  C      -7.302146     -4.405841      3.740601
  C      -8.419384     -5.080988      2.910696
  C      -8.116708     -5.194874      1.412378
  C      -7.487623     -3.901775      0.849824
  C      -7.769833     -2.728358      1.785685
  C      -7.105396     -2.966981      3.145594
  C      -3.796857     -0.640643      8.286140
  N      -3.349218     -1.656492      7.329398
  C      -2.499918     -2.682806      7.958558
  C      -2.122969     -3.781958      6.960473
  C      -3.027034     -5.060198      6.850473
  C      -2.368572     -6.181035      7.683291
  C      -2.421441     -5.902714      9.191491
  C      -3.861870     -5.660618      9.704807
  C      -4.871859     -5.750212      8.561044
  C      -4.479519     -4.840160      7.394580
  H       2.113847     -1.747243      3.207669
  H       2.094803     -0.866963      1.646630
  H       1.261739     -2.424504      1.793508
  H       0.491078      0.164845      2.967091
  H       0.135215     -1.719197      4.586154
  H      -1.237221     -0.704069      4.106356
  H      -0.519095     -3.480992      2.975119
  H      -1.715279     -3.114251      4.205258
  H      -1.097280     -3.389911      0.608341
  H      -1.007378     -1.671206      0.945621
  H      -2.054962     -1.972364     -1.233316
  H      -3.306066     -3.032492     -0.590098
  H      -4.279974     -0.814620     -0.830946
  H      -2.944587     -0.065444      0.059274
  H      -4.934583     -0.354962      1.553273
  H      -4.931299     -2.092985      1.233443
  H      -3.772722     -1.490704      3.413941
  H      -2.615691     -0.526572      2.485255
  H     -10.406577     -5.654747      6.924956
  H     -10.497393     -5.255313      5.188128
  H     -10.918388     -6.888760      5.731787
  H      -8.700321     -7.351444      6.206792
  H      -8.027794     -5.162415      7.133134
  H      -6.877807     -6.022533      6.097893
  H      -7.034358     -3.584762      5.713338
  H      -8.714397     -3.720644      5.217071
  H      -8.707876     -6.043309      3.350862
  H      -9.299804     -4.434472      3.050001
  H      -9.059039     -5.418720      0.888983
  H      -7.455817     -6.053215      1.218341
  H      -7.861426     -3.695931     -0.163727
  H      -6.393817     -4.021208      0.762641
  H      -8.858523     -2.592188      1.894343
  H      -7.386602     -1.787395      1.362136
  H      -6.033325     -2.776318      3.022688
  H      -7.454649     -2.224590      3.879237
  H      -4.476550     -1.102402      9.017437
  H      -4.347969      0.149439      7.758715
  H      -2.964430     -0.173877      8.848266
  H      -2.786038     -1.195596      6.607217
  H      -3.050780     -3.084949      8.821905
  H      -1.575451     -2.231283      8.371352
  H      -2.098683     -3.305841      5.973872
  H      -1.092022     -4.113920      7.156953
  H      -1.314366     -6.296915      7.389484
  H      -2.871025     -7.139386      7.474616
  H      -1.966875     -6.759977      9.708793
  H      -1.778070     -5.040237      9.423817
  H      -4.117643     -6.381235     10.495047
  H      -3.935535     -4.662669     10.166898
  H      -5.875841     -5.467514      8.913059
  H      -4.954620     -6.794281      8.214170
  H      -4.614732     -3.791372      7.692103
  H      -5.180060     -4.999787      6.571238
  N      -4.498481     -3.043039      4.949925
  H      -4.543456     -2.303799      5.680106
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.185589616259
  N      -3.133349     -3.932162      2.426461
  C      -3.228125     -4.889647      1.306386
  C      -2.905412     -6.283477      1.808569
  N      -3.777455     -6.586683      2.968951
  C      -5.093197     -7.131758      2.566366
  C      -6.111904     -6.640581      3.571268
  N      -6.006766     -5.170669      3.658534
  Mo     -4.172233     -4.469892      4.034069
  N      -3.135069     -5.480099      5.393035
  C      -2.257469     -6.541507      4.872301
  C      -3.090664     -7.436837      3.968766
  H      -1.832372     -7.148459      5.678847
  H      -1.405179     -6.111018      4.315046
  H      -3.856853     -7.933703      4.580330
  H      -2.483164     -8.212576      3.472309
  H      -7.120348     -6.950788      3.279080
  H      -5.922609     -7.108669      4.553969
  H      -5.339319     -6.735020      1.572172
  H      -5.056339     -8.232653      2.504464
  H      -2.519980     -4.637266      0.511276
  H      -4.235023     -4.862943      0.851457
  H      -1.861686     -6.301628      2.151781
  H      -3.026581     -7.047778      1.021842
  C       1.504625     -1.468480      2.287285
  N       0.273275     -0.769723      2.646679
  C      -0.481901     -1.428499      3.711364
  C      -1.212643     -2.708757      3.295392
  C      -2.348470     -2.639877      2.236466
  C      -1.713957     -2.501115      0.833707
  C      -2.671766     -2.183213     -0.322060
  C      -3.576238     -0.993965      0.004242
  C      -4.277591     -1.219313      1.342624
  C      -3.252657     -1.413129      2.458339
  C     -10.227991     -6.071964      5.891616
  N      -8.851292     -6.508946      5.666214
  C      -7.850294     -5.530230      6.092342
  C      -7.752650     -4.269244      5.229509
  C      -7.304802     -4.398891      3.751894
  C      -8.419393     -5.065373      2.913046
  C      -8.110700     -5.165745      1.415096
  C      -7.471236     -3.871218      0.868562
  C      -7.762614     -2.704315      1.809602
  C      -7.112620     -2.953111      3.175189
  C      -3.830627     -0.627533      8.200553
  N      -3.365746     -1.657919      7.266987
  C      -2.524516     -2.673223      7.926354
  C      -2.135408     -3.792339      6.955483
  C      -3.036390     -5.074287      6.856106
  C      -2.369951     -6.186591      7.694250
  C      -2.419538     -5.896041      9.200277
  C      -3.860617     -5.661901      9.715855
  C      -4.872784     -5.765899      8.575310
  C      -4.489149     -4.861490      7.401713
  H       2.138370     -1.723946      3.162364
  H       2.092915     -0.843998      1.601811
  H       1.270299     -2.405666      1.760070
  H       0.501789      0.178889      2.945836
  H       0.174986     -1.707872      4.567196
  H      -1.209229     -0.701480      4.103635
  H      -0.491887     -3.476410      2.966596
  H      -1.668802     -3.109063      4.212810
  H      -1.085562     -3.378260      0.609352
  H      -1.010686     -1.659363      0.943956
  H      -2.077463     -1.978487     -1.226362
  H      -3.310931     -3.047557     -0.565018
  H      -4.308282     -0.838134     -0.802989
  H      -2.969250     -0.073792      0.067574
  H      -4.937186     -0.372319      1.587038
  H      -4.923368     -2.111552      1.276680
  H      -3.742331     -1.488462      3.439569
  H      -2.601304     -0.525153      2.490356
  H     -10.408033     -5.691253      6.918941
  H     -10.493044     -5.269648      5.187324
  H     -10.912742     -6.910692      5.707485
  H      -8.692776     -7.372753      6.187315
  H      -8.031451     -5.189075      7.136809
  H      -6.875520     -6.038699      6.100137
  H      -7.036300     -3.596847      5.729782
  H      -8.715991     -3.733635      5.236282
  H      -8.712031     -6.030658      3.344383
  H      -9.299616     -4.418865      3.055342
  H      -9.052208     -5.377626      0.885206
  H      -7.454842     -6.026447      1.214176
  H      -7.831844     -3.658785     -0.148413
  H      -6.376663     -3.991678      0.793675
  H      -8.852480     -2.568826      1.907011
  H      -7.375511     -1.759990      1.397249
  H      -6.041382     -2.748315      3.070703
  H      -7.479725     -2.223579      3.913078
  H      -4.515070     -1.080101      8.932958
  H      -4.380367      0.149300      7.652621
  H      -3.006646     -0.146350      8.762519
  H      -2.789612     -1.206967      6.548751
  H      -3.085369     -3.057566      8.791056
  H      -1.605462     -2.212908      8.341110
  H      -2.094268     -3.336448      5.959718
  H      -1.107351     -4.119691      7.173800
  H      -1.316653     -6.300483      7.396867
  H      -2.869385     -7.148903      7.496890
  H      -1.955764     -6.744612      9.723670
  H      -1.782736     -5.026166      9.423258
  H      -4.108667     -6.379562     10.511222
  H      -3.940555     -4.661827     10.172370
  H      -5.878078     -5.487604      8.927055
  H      -4.950213     -6.812675      8.235360
  H      -4.633086     -3.812024      7.692747
  H      -5.190372     -5.031250      6.580467
  N      -4.479485     -3.052808      4.976109
  H      -4.489875     -2.328503      5.727006
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.186354596209
  N      -3.131959     -3.930657      2.432290
  C      -3.214139     -4.889690      1.316882
  C      -2.893228     -6.283874      1.818358
  N      -3.768611     -6.592023      2.971446
  C      -5.084602     -7.125859      2.559141
  C      -6.106715     -6.638412      3.560727
  N      -6.000515     -5.171294      3.661161
  Mo     -4.169383     -4.471803      4.037106
  N      -3.143636     -5.490984      5.395412
  C      -2.268496     -6.555209      4.883427
  C      -3.094189     -7.446208      3.971747
  H      -1.852219     -7.161683      5.694395
  H      -1.410156     -6.126362      4.333800
  H      -3.866943     -7.944000      4.574156
  H      -2.484970     -8.221834      3.476932
  H      -7.112963     -6.944560      3.257472
  H      -5.926151     -7.112551      4.542159
  H      -5.323890     -6.718754      1.567575
  H      -5.053850     -8.226443      2.486149
  H      -2.496125     -4.638855      0.529118
  H      -4.215729     -4.859845      0.850101
  H      -1.850478     -6.305505      2.164091
  H      -3.011011     -7.043249      1.025781
  C       1.508137     -1.458179      2.244003
  N       0.280023     -0.762985      2.620350
  C      -0.459711     -1.426300      3.692279
  C      -1.195098     -2.709903      3.285101
  C      -2.341467     -2.639992      2.240546
  C      -1.722746     -2.500578      0.831210
  C      -2.695417     -2.195393     -0.314224
  C      -3.599365     -1.006426      0.015940
  C      -4.280066     -1.223133      1.365904
  C      -3.240225     -1.409992      2.469120
  C     -10.233540     -6.083386      5.886583
  N      -8.860231     -6.527318      5.656959
  C      -7.851772     -5.559435      6.092188
  C      -7.746599     -4.291329      5.242543
  C      -7.299151     -4.400708      3.763814
  C      -8.412093     -5.051880      2.912022
  C      -8.098843     -5.134964      1.414128
  C      -7.441375     -3.841854      0.888376
  C      -7.736162     -2.682820      1.838110
  C      -7.105126     -2.948121      3.210334
  C      -3.857235     -0.621636      8.158825
  N      -3.376741     -1.653439      7.233915
  C      -2.541234     -2.666343      7.907710
  C      -2.144765     -3.799641      6.954528
  C      -3.047178     -5.082089      6.857894
  C      -2.380443     -6.187623      7.705063
  C      -2.432716     -5.883477      9.208187
  C      -3.875993     -5.653354      9.719248
  C      -4.884730     -5.770168      8.577256
  C      -4.502345     -4.873246      7.398028
  H       2.155905     -1.709884      3.109720
  H       2.084036     -0.833361      1.548479
  H       1.268971     -2.397094      1.722210
  H       0.510273      0.185682      2.917583
  H       0.208260     -1.704614      4.539471
  H      -1.186153     -0.704266      4.094999
  H      -0.476079     -3.476168      2.949286
  H      -1.629525     -3.105535      4.213621
  H      -1.089192     -3.372683      0.601700
  H      -1.024725     -1.653509      0.932519
  H      -2.114374     -1.995346     -1.228028
  H      -3.332962     -3.065373     -0.541249
  H      -4.343336     -0.859140     -0.781837
  H      -2.995441     -0.083291      0.063256
  H      -4.937385     -0.375381      1.613806
  H      -4.925192     -2.115462      1.314227
  H      -3.715865     -1.477493      3.457873
  H      -2.586961     -0.523234      2.486200
  H     -10.411970     -5.713044      6.917895
  H     -10.492149     -5.271024      5.191679
  H     -10.924208     -6.914574      5.691445
  H      -8.706281     -7.396591      6.170087
  H      -8.031631     -5.225759      7.139380
  H      -6.881375     -6.076699      6.098363
  H      -7.029960     -3.624586      5.748458
  H      -8.708908     -3.753530      5.255695
  H      -8.714141     -6.019931      3.330321
  H      -9.289744     -4.402448      3.058448
  H      -9.041718     -5.325438      0.878580
  H      -7.454428     -6.001276      1.200878
  H      -7.786569     -3.617724     -0.131406
  H      -6.347259     -3.970218      0.825701
  H      -8.826235     -2.542261      1.923627
  H      -7.339189     -1.736526      1.440292
  H      -6.033280     -2.734171      3.131888
  H      -7.492197     -2.232100      3.951321
  H      -4.542998     -1.076194      8.888267
  H      -4.408998      0.146995      7.601746
  H      -3.040901     -0.131498      8.723229
  H      -2.791734     -1.203459      6.522406
  H      -3.108944     -3.040463      8.771909
  H      -1.625626     -2.202399      8.324860
  H      -2.082867     -3.359163      5.952902
  H      -1.121743     -4.126744      7.195098
  H      -1.327145     -6.303607      7.409638
  H      -2.880011     -7.151713      7.517354
  H      -1.964421     -6.724212      9.739977
  H      -1.801589     -5.007728      9.424425
  H      -4.122077     -6.367430     10.518358
  H      -3.961985     -4.651050     10.169561
  H      -5.892361     -5.493809      8.923676
  H      -4.957471     -6.819322      8.244477
  H      -4.655306     -3.823023      7.681461
  H      -5.200434     -5.052919      6.575429
  N      -4.457907     -3.064214      4.995365
  H      -4.436158     -2.353920      5.767799
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.187011150480
  N      -3.131448     -3.930294      2.432594
  C      -3.197696     -4.893716      1.324455
  C      -2.876242     -6.286693      1.830151
  N      -3.756424     -6.597297      2.975145
  C      -5.072706     -7.120362      2.554310
  C      -6.099396     -6.633474      3.551893
  N      -5.992845     -5.168898      3.661316
  Mo     -4.165027     -4.473814      4.034612
  N      -3.150460     -5.495408      5.397652
  C      -2.276924     -6.562265      4.896895
  C      -3.094673     -7.451574      3.978845
  H      -1.870293     -7.168772      5.712726
  H      -1.411603     -6.137554      4.354555
  H      -3.873543     -7.949664      4.573059
  H      -2.481582     -8.228042      3.489837
  H      -7.103455     -6.937214      3.238567
  H      -5.926606     -7.112570      4.532286
  H      -5.305337     -6.706898      1.563856
  H      -5.048776     -8.220726      2.474101
  H      -2.472663     -4.645438      0.542073
  H      -4.194607     -4.868611      0.847982
  H      -1.834682     -6.307202      2.179638
  H      -2.986857     -7.043966      1.034161
  C       1.504846     -1.463604      2.186926
  N       0.285519     -0.768162      2.589865
  C      -0.433908     -1.435225      3.672416
  C      -1.179103     -2.717903      3.274198
  C      -2.337727     -2.641230      2.246551
  C      -1.736330     -2.487542      0.831140
  C      -2.725605     -2.183721     -0.299327
  C      -3.627159     -0.997331      0.046959
  C      -4.287174     -1.218503      1.406292
  C      -3.232523     -1.411449      2.494110
  C     -10.231123     -6.094402      5.871860
  N      -8.859384     -6.541132      5.640355
  C      -7.847528     -5.581561      6.087678
  C      -7.738756     -4.306543      5.250389
  C      -7.291446     -4.401488      3.771235
  C      -8.402629     -5.048777      2.915326
  C      -8.088565     -5.124157      1.417197
  C      -7.420814     -3.833022      0.901453
  C      -7.721080     -2.676335      1.852211
  C      -7.103067     -2.944611      3.230349
  C      -3.875661     -0.624284      8.126412
  N      -3.368914     -1.650419      7.208915
  C      -2.545623     -2.664533      7.898007
  C      -2.141560     -3.808494      6.960109
  C      -3.055162     -5.083533      6.858011
  C      -2.401071     -6.190110      7.713826
  C      -2.456349     -5.874321      9.214367
  C      -3.899984     -5.631950      9.718435
  C      -4.904393     -5.750021      8.573082
  C      -4.511943     -4.863952      7.389172
  H       2.171481     -1.714868      3.038181
  H       2.065215     -0.839414      1.478481
  H       1.253568     -2.402668      1.671587
  H       0.522762      0.179246      2.885062
  H       0.249270     -1.717629      4.505661
  H      -1.153933     -0.716332      4.091778
  H      -0.464171     -3.482878      2.926702
  H      -1.592004     -3.111507      4.212310
  H      -1.097957     -3.352053      0.587182
  H      -1.043865     -1.635808      0.930891
  H      -2.158945     -1.980236     -1.221233
  H      -3.362900     -3.055857     -0.517192
  H      -4.383890     -0.850849     -0.738753
  H      -3.025308     -0.072646      0.086110
  H      -4.939858     -0.371114      1.667121
  H      -4.933698     -2.109234      1.358930
  H      -3.694497     -1.481955      3.489183
  H      -2.578195     -0.525753      2.505329
  H     -10.411078     -5.735631      6.906897
  H     -10.484688     -5.272913      5.186178
  H     -10.924254     -6.920412      5.664618
  H      -8.709582     -7.416015      6.144876
  H      -8.028776     -5.256465      7.137340
  H      -6.879602     -6.103400      6.091863
  H      -7.023162     -3.643369      5.761744
  H      -8.701538     -3.769779      5.268232
  H      -8.706502     -6.018960      3.327592
  H      -9.280411     -4.399933      3.063716
  H      -9.033249     -5.301452      0.880444
  H      -7.451882     -5.994180      1.196126
  H      -7.755100     -3.605117     -0.121056
  H      -6.326961     -3.965571      0.848705
  H      -8.811547     -2.535947      1.929788
  H      -7.320677     -1.729445      1.460059
  H      -6.032146     -2.719277      3.173105
  H      -7.511112     -2.237654      3.968708
  H      -4.570700     -1.086752      8.841396
  H      -4.423279      0.139665      7.559228
  H      -3.073857     -0.128788      8.705601
  H      -2.769419     -1.196145      6.512446
  H      -3.127201     -3.031419      8.755787
  H      -1.634671     -2.201322      8.324465
  H      -2.051899     -3.380507      5.955135
  H      -1.127704     -4.142199      7.227757
  H      -1.347938     -6.317830      7.423500
  H      -2.909442     -7.150393      7.531362
  H      -1.994597     -6.713525      9.753975
  H      -1.821440     -5.000446      9.426516
  H      -4.153814     -6.340162     10.520189
  H      -3.981537     -4.626784     10.162744
  H      -5.911887     -5.465318      8.912894
  H      -4.981968     -6.800558      8.247161
  H      -4.663187     -3.811548      7.665646
  H      -5.206382     -5.046736      6.563709
  N      -4.431160     -3.072936      5.007108
  H      -4.376489     -2.375746      5.798677
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.187566168945
  N      -3.136154     -3.926126      2.428258
  C      -3.185084     -4.896016      1.326902
  C      -2.858467     -6.285471      1.841928
  N      -3.743850     -6.597911      2.980125
  C      -5.059004     -7.116346      2.551171
  C      -6.092782     -6.632437      3.543843
  N      -5.992017     -5.168051      3.661153
  Mo     -4.167200     -4.472811      4.029440
  N      -3.157088     -5.490070      5.402336
  C      -2.280683     -6.557542      4.910935
  C      -3.090218     -7.449218      3.988811
  H      -1.880602     -7.164359      5.729840
  H      -1.410173     -6.135823      4.374211
  H      -3.872578     -7.948782      4.577217
  H      -2.470799     -8.225591      3.507337
  H      -7.092882     -6.939082      3.221715
  H      -5.924763     -7.116293      4.522678
  H      -5.286106     -6.700141      1.560629
  H      -5.037586     -8.216533      2.466954
  H      -2.456105     -4.649280      0.547615
  H      -4.178385     -4.882794      0.843058
  H      -1.818654     -6.298078      2.197315
  H      -2.957701     -7.044751      1.046194
  C       1.503480     -1.475616      2.135255
  N       0.293786     -0.776573      2.560298
  C      -0.411864     -1.444800      3.650511
  C      -1.168700     -2.723938      3.260236
  C      -2.337972     -2.641255      2.246101
  C      -1.752477     -2.480981      0.824707
  C      -2.759224     -2.183980     -0.291305
  C      -3.654259     -0.995377      0.064067
  C      -4.294928     -1.211405      1.433698
  C      -3.226947     -1.409452      2.507199
  C     -10.234652     -6.123496      5.861967
  N      -8.862552     -6.566155      5.624800
  C      -7.851461     -5.610695      6.083183
  C      -7.743148     -4.326945      5.258339
  C      -7.291393     -4.405448      3.778908
  C      -8.400990     -5.038573      2.909814
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  C      -7.387601     -3.812038      0.918125
  C      -7.693504     -2.660371      1.873032
  C      -7.100349     -2.941618      3.259744
  C      -3.893081     -0.630661      8.101731
  N      -3.351515     -1.647234      7.193480
  C      -2.540087     -2.660923      7.897781
  C      -2.133560     -3.813121      6.972173
  C      -3.062039     -5.078382      6.861131
  C      -2.421983     -6.190310      7.721344
  C      -2.478889     -5.869501      9.220915
  C      -3.921498     -5.612921      9.720513
  C      -4.922992     -5.726478      8.572315
  C      -4.520436     -4.848043      7.385813
  H       2.184701     -1.728843      2.974233
  H       2.052524     -0.853149      1.416631
  H       1.239281     -2.413875      1.625386
  H       0.539275      0.168810      2.854992
  H       0.282671     -1.733944      4.471827
  H      -1.122660     -0.724965      4.083830
  H      -0.458495     -3.489278      2.903509
  H      -1.566561     -3.114951      4.205899
  H      -1.110948     -3.340240      0.571063
  H      -1.064950     -1.624598      0.918037
  H      -2.207541     -1.984861     -1.223139
  H      -3.399406     -3.057733     -0.492789
  H      -4.423652     -0.852194     -0.709888
  H      -3.051013     -0.071300      0.089075
  H      -4.939358     -0.360422      1.703124
  H      -4.946644     -2.098686      1.394629
  H      -3.676847     -1.479102      3.507619
  H      -2.569964     -0.525837      2.510043
  H     -10.415089     -5.778236      6.901430
  H     -10.489247     -5.293801      5.186824
  H     -10.926555     -6.947820      5.644274
  H      -8.712666     -7.446734      6.119338
  H      -8.034842     -5.296346      7.135645
  H      -6.883416     -6.131725      6.083533
  H      -7.030402     -3.667132      5.778508
  H      -8.707287     -3.793176      5.279373
  H      -8.712929     -6.011468      3.308856
  H      -9.276100     -4.386374      3.058533
  H      -9.021081     -5.255344      0.867386
  H      -7.452167     -5.976075      1.183336
  H      -7.702518     -3.572413     -0.107830
  H      -6.294527     -3.955937      0.882901
  H      -8.784111     -2.514806      1.936109
  H      -7.282026     -1.713184      1.493616
  H      -6.029287     -2.709931      3.231582
  H      -7.530727     -2.246178      3.996233
  H      -4.600101     -1.105420      8.796274
  H      -4.435194      0.128535      7.523139
  H      -3.111546     -0.128597      8.701664
  H      -2.737641     -1.184860      6.514740
  H      -3.133902     -3.021077      8.749812
  H      -1.632515     -2.199002      8.331333
  H      -2.018291     -3.394365      5.965762
  H      -1.129702     -4.156660      7.263062
  H      -1.368951     -6.329229      7.436213
  H      -2.939329     -7.145565      7.538567
  H      -2.025638     -6.710749      9.764383
  H      -1.837602     -5.000183      9.431957
  H      -4.183982     -6.317117     10.522928
  H      -3.995685     -4.606052     10.161932
  H      -5.929357     -5.432905      8.907852
  H      -5.007001     -6.777469      8.250198
  H      -4.669160     -3.794337      7.658295
  H      -5.211567     -5.032141      6.558302
  N      -4.412253     -3.076459      5.012429
  H      -4.324805     -2.390154      5.819228
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.188042327690
  N      -3.138123     -3.920251      2.424004
  C      -3.173382     -4.897520      1.327860
  C      -2.844616     -6.283270      1.852835
  N      -3.737553     -6.594794      2.984636
  C      -5.052718     -7.108050      2.548240
  C      -6.092824     -6.626217      3.536581
  N      -5.997146     -5.161244      3.660979
  Mo     -4.171630     -4.468654      4.024167
  N      -3.164333     -5.484655      5.407282
  C      -2.285702     -6.553670      4.921902
  C      -3.091264     -7.445910      3.997144
  H      -1.890983     -7.162421      5.741881
  H      -1.410855     -6.135494      4.389310
  H      -3.876913     -7.944959      4.581549
  H      -2.468245     -8.223137      3.521489
  H      -7.090254     -6.934217      3.206861
  H      -5.929491     -7.114851      4.513789
  H      -5.273706     -6.689765      1.557250
  H      -5.034528     -8.208153      2.461639
  H      -2.442294     -4.652972      0.550456
  H      -4.164138     -4.895695      0.838869
  H      -1.807648     -6.288382      2.216838
  H      -2.933066     -7.046354      1.059391
  C       1.511613     -1.503114      2.087991
  N       0.314752     -0.796482      2.535979
  C      -0.380648     -1.464766      3.632493
  C      -1.153562     -2.736097      3.248566
  C      -2.333203     -2.640415      2.247690
  C      -1.762770     -2.466931      0.821142
  C      -2.786571     -2.167049     -0.278311
  C      -3.671001     -0.975736      0.092987
  C      -4.292859     -1.192892      1.471330
  C      -3.212375     -1.405904      2.528973
  C     -10.228703     -6.166874      5.848795
  N      -8.852084     -6.593688      5.607706
  C      -7.851136     -5.634148      6.078655
  C      -7.753214     -4.341797      5.264928
  C      -7.298852     -4.406036      3.785277
  C      -8.403438     -5.037479      2.908501
  C      -8.070739     -5.088044      1.411732
  C      -7.370135     -3.800189      0.932851
  C      -7.690979     -2.651756      1.886411
  C      -7.118495     -2.935319      3.281501
  C      -3.917134     -0.637010      8.060052
  N      -3.337674     -1.646824      7.167565
  C      -2.534507     -2.653862      7.890716
  C      -2.125497     -3.816643      6.981125
  C      -3.067963     -5.072627      6.864314
  C      -2.440972     -6.189079      7.729481
  C      -2.497328     -5.862285      9.228021
  C      -3.937585     -5.589097      9.725116
  C      -4.938172     -5.699581      8.575925
  C      -4.527099     -4.830905      7.384725
  H       2.205564     -1.763779      2.914198
  H       2.052378     -0.882688      1.361435
  H       1.230871     -2.437958      1.580996
  H       0.572201      0.145101      2.832650
  H       0.323500     -1.765002      4.441737
  H      -1.077754     -0.740214      4.080182
  H      -0.452157     -3.504503      2.880835
  H      -1.541170     -3.126053      4.199714
  H      -1.120255     -3.320877      0.553269
  H      -1.078059     -1.608130      0.912356
  H      -2.249936     -1.968971     -1.219122
  H      -3.432885     -3.038612     -0.468080
  H      -4.452622     -0.828706     -0.667970
  H      -3.063228     -0.054530      0.109067
  H      -4.925817     -0.337702      1.754217
  H      -4.953069     -2.074417      1.435766
  H      -3.650500     -1.479982      3.534015
  H      -2.549786     -0.526368      2.529175
  H     -10.413274     -5.836863      6.892444
  H     -10.490578     -5.331120      5.184039
  H     -10.912306     -6.995154      5.620038
  H      -8.695553     -7.478979      6.091714
  H      -8.040328     -5.332185      7.133634
  H      -6.877921     -6.144955      6.075517
  H      -7.046334     -3.680806      5.792298
  H      -8.721743     -3.816667      5.288472
  H      -8.712655     -6.014815      3.299049
  H      -9.281379     -4.389099      3.056665
  H      -9.012025     -5.232115      0.859322
  H      -7.449801     -5.966210      1.178456
  H      -7.667963     -3.556062     -0.097156
  H      -6.276903     -3.946344      0.916097
  H      -8.782892     -2.510374      1.935359
  H      -7.277702     -1.702309      1.515110
  H      -6.050799     -2.687210      3.278570
  H      -7.575157     -2.252861      4.014216
  H      -4.635019     -1.122522      8.735539
  H      -4.454681      0.113803      7.466486
  H      -3.158520     -0.123605      8.678896
  H      -2.712385     -1.177115      6.504326
  H      -3.136937     -3.004284      8.740678
  H      -1.630001     -2.189080      8.326468
  H      -1.986147     -3.409055      5.972882
  H      -1.131673     -4.169161      7.294257
  H      -1.388311     -6.338873      7.448680
  H      -2.966543     -7.139832      7.547246
  H      -2.052909     -6.705565      9.775565
  H      -1.848022     -4.998295      9.436049
  H      -4.208003     -6.287109     10.530253
  H      -4.002570     -4.579473     10.161597
  H      -5.942643     -5.396288      8.908408
  H      -5.029407     -6.751718      8.259613
  H      -4.672769     -3.775252      7.651031
  H      -5.216124     -5.018203      6.556722
  N      -4.390122     -3.074614      5.015861
  H      -4.265260     -2.398267      5.833757
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.188409831612
  N      -3.155481     -3.906129      2.418415
  C      -3.178018     -4.891115      1.326306
  C      -2.833553     -6.269579      1.861707
  N      -3.729927     -6.583172      2.990146
  C      -5.043442     -7.098948      2.550124
  C      -6.090343     -6.622506      3.532954
  N      -6.006762     -5.156229      3.660557
  Mo     -4.183470     -4.459687      4.021006
  N      -3.170605     -5.469693      5.415386
  C      -2.282648     -6.532828      4.930767
  C      -3.082813     -7.430604      4.005180
  H      -1.886907     -7.144016      5.748585
  H      -1.407343     -6.112323      4.400856
  H      -3.866964     -7.933526      4.588179
  H      -2.452376     -8.204735      3.533937
  H      -7.084405     -6.937350      3.198162
  H      -5.927988     -7.113575      4.509032
  H      -5.261188     -6.684350      1.556900
  H      -5.024151     -8.199294      2.465948
  H      -2.454633     -4.641782      0.543859
  H      -4.171006     -4.911155      0.842361
  H      -1.799252     -6.255723      2.233230
  H      -2.906548     -7.040561      1.074251
  C       1.519001     -1.556084      2.050966
  N       0.340255     -0.831439      2.517778
  C      -0.355607     -1.493645      3.617620
  C      -1.153344     -2.750114      3.238486
  C      -2.342011     -2.635131      2.248471
  C      -1.788064     -2.452646      0.815653
  C      -2.832490     -2.152600     -0.264303
  C      -3.702174     -0.955197      0.120578
  C      -4.301724     -1.166527      1.510104
  C      -3.206775     -1.395258      2.549106
  C     -10.223039     -6.230290      5.816183
  N      -8.837109     -6.631934      5.582658
  C      -7.857345     -5.658926      6.068720
  C      -7.775514     -4.359577      5.262449
  C      -7.311932     -4.411843      3.784609
  C      -8.405902     -5.043679      2.894384
  C      -8.054399     -5.082411      1.399949
  C      -7.340790     -3.793927      0.940738
  C      -7.683632     -2.648454      1.889492
  C      -7.142022     -2.933805      3.296446
  C      -3.907924     -0.647034      8.042313
  N      -3.285210     -1.641066      7.161429
  C      -2.497340     -2.650670      7.895990
  C      -2.101691     -3.821794      6.993833
  C      -3.070074     -5.058374      6.869612
  C      -2.467360     -6.187213      7.738373
  C      -2.519266     -5.859102      9.237077
  C      -3.952450     -5.551347      9.733261
  C      -4.954336     -5.646129      8.583967
  C      -4.527123     -4.791332      7.387818
  H       2.219157     -1.832681      2.866862
  H       2.060558     -0.941312      1.320180
  H       1.215165     -2.483691      1.544124
  H       0.617119      0.103299      2.818640
  H       0.352424     -1.811085      4.417333
  H      -1.032313     -0.756837      4.076671
  H      -0.466135     -3.526732      2.860808
  H      -1.538700     -3.138255      4.192531
  H      -1.147154     -3.303459      0.534943
  H      -1.104748     -1.592119      0.900206
  H      -2.314546     -1.961367     -1.217003
  H      -3.488024     -3.021191     -0.435459
  H      -4.498215     -0.805845     -0.625018
  H      -3.087659     -0.038370      0.121539
  H      -4.918293     -0.303459      1.805280
  H      -4.974548     -2.039955      1.483478
  H      -3.631390     -1.470915      3.559342
  H      -2.536209     -0.521597      2.543852
  H     -10.419986     -5.909828      6.860546
  H     -10.495030     -5.395488      5.154219
  H     -10.890144     -7.069586      5.578625
  H      -8.671280     -7.518636      6.061075
  H      -8.060059     -5.368239      7.124263
  H      -6.874095     -6.150090      6.068179
  H      -7.079981     -3.693077      5.799350
  H      -8.751010     -3.847910      5.282368
  H      -8.710647     -6.026637      3.274625
  H      -9.289102     -4.401296      3.036625
  H      -8.989101     -5.215635      0.833760
  H      -7.435582     -5.962204      1.166936
  H      -7.615027     -3.545491     -0.094852
  H      -6.247397     -3.941289      0.950245
  H      -8.777080     -2.511951      1.916911
  H      -7.266918     -1.696626      1.528521
  H      -6.078972     -2.667378      3.326449
  H      -7.630822     -2.265868      4.021778
  H      -4.645849     -1.149261      8.683304
  H      -4.430861      0.105240      7.437513
  H      -3.178805     -0.132845      8.694777
  H      -2.645985     -1.158120      6.521091
  H      -3.107585     -2.990678      8.744734
  H      -1.589567     -2.193872      8.332515
  H      -1.939283     -3.420372      5.985918
  H      -1.120870     -4.195615      7.322541
  H      -1.416401     -6.356948      7.462589
  H      -3.009507     -7.127944      7.552519
  H      -2.095175     -6.712117      9.785748
  H      -1.850044     -5.010418      9.444822
  H      -4.238833     -6.239757     10.541179
  H      -3.995092     -4.538509     10.165210
  H      -5.952892     -5.322351      8.915019
  H      -5.064507     -6.698178      8.273168
  H      -4.658839     -3.731966      7.646683
  H      -5.216924     -4.976365      6.560442
  N      -4.387007     -3.062958      5.011549
  H      -4.238848     -2.393032      5.838925
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.188737108012
  N      -3.155897     -3.899904      2.419170
  C      -3.176963     -4.889370      1.328337
  C      -2.827476     -6.264900      1.868790
  N      -3.725598     -6.576958      2.997588
  C      -5.040034     -7.093073      2.556424
  C      -6.090207     -6.618076      3.537265
  N      -6.012053     -5.149875      3.668804
  Mo     -4.185946     -4.452922      4.023347
  N      -3.167884     -5.463251      5.421523
  C      -2.277398     -6.526388      4.937987
  C      -3.077672     -7.425232      4.012706
  H      -1.882712     -7.138275      5.756073
  H      -1.401057     -6.106444      4.409559
  H      -3.861606     -7.927422      4.596523
  H      -2.447415     -8.199431      3.541291
  H      -7.082801     -6.934689      3.200223
  H      -5.929976     -7.110733      4.512899
  H      -5.255396     -6.680188      1.562004
  H      -5.020842     -8.193654      2.473694
  H      -2.457450     -4.638707      0.542927
  H      -4.171406     -4.914966      0.847401
  H      -1.794877     -6.244196      2.244420
  H      -2.895515     -7.040615      1.085515
  C       1.530193     -1.590130      1.997211
  N       0.366546     -0.855352      2.484995
  C      -0.320508     -1.514566      3.592179
  C      -1.135235     -2.762101      3.221730
  C      -2.335414     -2.633715      2.245892
  C      -1.800663     -2.445094      0.806153
  C      -2.863748     -2.141681     -0.254653
  C      -3.719752     -0.939450      0.145462
  C      -4.295566     -1.147220      1.545539
  C      -3.184785     -1.387947      2.564937
  C     -10.225812     -6.262169      5.798852
  N      -8.834916     -6.651690      5.573282
  C      -7.867465     -5.673161      6.071721
  C      -7.789553     -4.369328      5.271906
  C      -7.319195     -4.410031      3.795336
  C      -8.407011     -5.032692      2.890974
  C      -8.035981     -5.063550      1.400382
  C      -7.299404     -3.781100      0.961668
  C      -7.657133     -2.635465      1.904483
  C      -7.150290     -2.926991      3.323180
  C      -3.972342     -0.660713      8.005530
  N      -3.314415     -1.645283      7.139337
  C      -2.516172     -2.636631      7.888431
  C      -2.105949     -3.815030      7.002533
  C      -3.071465     -5.053685      6.875184
  C      -2.468991     -6.183765      7.743544
  C      -2.522419     -5.859405      9.242995
  C      -3.954812     -5.548557      9.739160
  C      -4.956874     -5.643518      8.590096
  C      -4.529951     -4.790461      7.392604
  H       2.239851     -1.878083      2.800982
  H       2.067021     -0.977819      1.260891
  H       1.208774     -2.512173      1.491023
  H       0.657244      0.074617      2.787334
  H       0.395351     -1.840934      4.381590
  H      -0.982095     -0.770854      4.062032
  H      -0.461158     -3.545629      2.834708
  H      -1.515130     -3.147398      4.180078
  H      -1.163639     -3.294306      0.512411
  H      -1.116065     -1.584984      0.883268
  H      -2.363759     -1.954859     -1.217767
  H      -3.527078     -3.007223     -0.411180
  H      -4.528938     -0.786243     -0.585072
  H      -3.100103     -0.026125      0.134222
  H      -4.899008     -0.278982      1.852635
  H      -4.976362     -2.014564      1.529707
  H      -3.593532     -1.463678      3.581628
  H      -2.506579     -0.520268      2.551642
  H     -10.431397     -5.946473      6.842951
  H     -10.500201     -5.427494      5.137724
  H     -10.884603     -7.106110      5.554763
  H      -8.666019     -7.539603      6.048418
  H      -8.080757     -5.389524      7.127036
  H      -6.879542     -6.154863      6.076537
  H      -7.099567     -3.703152      5.816160
  H      -8.767475     -3.862202      5.289858
  H      -8.716716     -6.017620      3.261870
  H      -9.289937     -4.388572      3.027004
  H      -8.963872     -5.179769      0.819422
  H      -7.425290     -5.949479      1.169316
  H      -7.545859     -3.528032     -0.079763
  H      -6.207944     -3.938088      0.999207
  H      -8.750464     -2.494596      1.907307
  H      -7.228962     -1.684419      1.555047
  H      -6.091059     -2.649300      3.386290
  H      -7.665930     -2.271359      4.041097
  H      -4.710436     -1.175959      8.635842
  H      -4.500451      0.078323      7.389050
  H      -3.265384     -0.128712      8.667818
  H      -2.677719     -1.150991      6.505243
  H      -3.122929     -2.971884      8.741531
  H      -1.614056     -2.164083      8.319299
  H      -1.929108     -3.422084      5.993611
  H      -1.129625     -4.185578      7.348122
  H      -1.417208     -6.351599      7.469793
  H      -3.008967     -7.124976      7.553636
  H      -2.100942     -6.714719      9.790116
  H      -1.850737     -5.013191      9.453102
  H      -4.242399     -6.235161     10.548188
  H      -3.995632     -4.534973     10.169683
  H      -5.955222     -5.318863      8.920852
  H      -5.067819     -6.695880      8.280545
  H      -4.666146     -3.730919      7.648215
  H      -5.218262     -4.980937      6.564858
  N      -4.364555     -3.053919      5.012807
  H      -4.180178     -2.389273      5.841990
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.188995956437
  N      -3.162819     -3.890014      2.425064
  C      -3.179343     -4.878030      1.332418
  C      -2.822940     -6.252121      1.870832
  N      -3.724030     -6.569141      2.995881
  C      -5.036948     -7.084858      2.548492
  C      -6.091701     -6.615218      3.526698
  N      -6.020656     -5.146862      3.663703
  Mo     -4.195864     -4.449047      4.025740
  N      -3.178357     -5.464905      5.423776
  C      -2.284869     -6.525210      4.940590
  C      -3.079427     -7.421954      4.009368
  H      -1.892422     -7.138013      5.759108
  H      -1.407018     -6.102063      4.417294
  H      -3.865118     -7.926550      4.588761
  H      -2.447670     -8.193478      3.535627
  H      -7.082281     -6.933568      3.185305
  H      -5.934870     -7.109510      4.502139
  H      -5.248431     -6.670338      1.553909
  H      -5.016536     -8.185360      2.463335
  H      -2.462340     -4.620661      0.546884
  H      -4.174045     -4.905480      0.852148
  H      -1.792635     -6.225953      2.252295
  H      -2.883780     -7.028141      1.087232
  C       1.539568     -1.638894      1.969544
  N       0.394967     -0.888693      2.478234
  C      -0.289822     -1.545790      3.588400
  C      -1.125647     -2.779919      3.218910
  C      -2.332786     -2.628484      2.255857
  C      -1.813102     -2.426659      0.812206
  C      -2.889189     -2.107841     -0.230669
  C      -3.729053     -0.901235      0.190528
  C      -4.285375     -1.113946      1.597491
  C      -3.162717     -1.376119      2.598431
  C     -10.205732     -6.319200      5.797411
  N      -8.808112     -6.686622      5.575309
  C      -7.858073     -5.691053      6.073398
  C      -7.800051     -4.386814      5.273113
  C      -7.332544     -4.416249      3.794976
  C      -8.413774     -5.040934      2.884102
  C      -8.031664     -5.067019      1.395998
  C      -7.283786     -3.787781      0.969795
  C      -7.660895     -2.641012      1.903613
  C      -7.179366     -2.929319      3.332116
  C      -3.979948     -0.651078      7.943608
  N      -3.295459     -1.633093      7.095020
  C      -2.512176     -2.623544      7.862700
  C      -2.104814     -3.819255      6.997862
  C      -3.081446     -5.050537      6.875209
  C      -2.489613     -6.182037      7.749749
  C      -2.538819     -5.850777      9.247811
  C      -3.966248     -5.517501      9.743292
  C      -4.971173     -5.612379      8.596978
  C      -4.538375     -4.774637      7.390983
  H       2.254083     -1.946848      2.761650
  H       2.078094     -1.029315      1.232041
  H       1.196123     -2.550525      1.458716
  H       0.705387      0.033294      2.785729
  H       0.429349     -1.885855      4.369063
  H      -0.936379     -0.795631      4.068851
  H      -0.467522     -3.571945      2.821796
  H      -1.504006     -3.164339      4.177732
  H      -1.182788     -3.274799      0.501176
  H      -1.123388     -1.570852      0.890077
  H      -2.403410     -1.919717     -1.200824
  H      -3.561746     -2.967461     -0.381876
  H      -4.547867     -0.736361     -0.526701
  H      -3.102373      0.007402      0.176214
  H      -4.874694     -0.241564      1.920288
  H      -4.975030     -1.973376      1.585074
  H      -3.557884     -1.456354      3.620326
  H      -2.473877     -0.516979      2.583857
  H     -10.416949     -6.000560      6.839533
  H     -10.493224     -5.492938      5.131173
  H     -10.850394     -7.175262      5.557773
  H      -8.625216     -7.570302      6.053259
  H      -8.077810     -5.409419      7.128003
  H      -6.861869     -6.156058      6.081729
  H      -7.117959     -3.711539      5.816522
  H      -8.784868     -3.892761      5.293906
  H      -8.720082     -6.028474      3.250923
  H      -9.300549     -4.401127      3.016383
  H      -8.955252     -5.173953      0.806299
  H      -7.424802     -5.955944      1.165811
  H      -7.508181     -3.537124     -0.077292
  H      -6.193578     -3.945666      1.031534
  H      -8.754694     -2.503743      1.886147
  H      -7.230144     -1.688931      1.560523
  H      -6.127843     -2.631248      3.423669
  H      -7.724849     -2.288369      4.041341
  H      -4.736110     -1.168615      8.550557
  H      -4.490424      0.088525      7.313017
  H      -3.293558     -0.119540      8.627293
  H      -2.645858     -1.136235      6.476367
  H      -3.125870     -2.940597      8.717688
  H      -1.608575     -2.152782      8.291980
  H      -1.907602     -3.442197      5.986433
  H      -1.137799     -4.196408      7.362496
  H      -1.439338     -6.360778      7.477019
  H      -3.038116     -7.119223      7.563600
  H      -2.129159     -6.709671      9.798450
  H      -1.854689     -5.013465      9.454525
  H      -4.260795     -6.191961     10.560102
  H      -3.994094     -4.499014     10.163447
  H      -5.965694     -5.274619      8.926332
  H      -5.094111     -6.666291      8.296897
  H      -4.669252     -3.711754      7.634247
  H      -5.228309     -4.970423      6.565445
  N      -4.358741     -3.048652      5.014567
  H      -4.152217     -2.392055      5.850326
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189265572171
  N      -3.172727     -3.881302      2.421325
  C      -3.189014     -4.872479      1.331237
  C      -2.818897     -6.242102      1.870300
  N      -3.716582     -6.560190      2.997871
  C      -5.028490     -7.081499      2.553396
  C      -6.083594     -6.612060      3.529759
  N      -6.020737     -5.143144      3.660517
  Mo     -4.198539     -4.438985      4.024792
  N      -3.178742     -5.455553      5.422569
  C      -2.279680     -6.510148      4.941704
  C      -3.068516     -7.410908      4.010229
  H      -1.885499     -7.118707      5.762398
  H      -1.403181     -6.081390      4.420659
  H      -3.852472     -7.917779      4.589969
  H      -2.435310     -8.179366      3.533770
  H      -7.074008     -6.935145      3.191494
  H      -5.925348     -7.099462      4.508441
  H      -5.241540     -6.673154      1.556627
  H      -5.004729     -8.182404      2.473802
  H      -2.481133     -4.607796      0.539870
  H      -4.187026     -4.904796      0.858740
  H      -1.789156     -6.206593      2.252284
  H      -2.875063     -7.022455      1.090714
  C       1.547217     -1.692681      1.927337
  N       0.422107     -0.927144      2.455804
  C      -0.259514     -1.581380      3.569983
  C      -1.117637     -2.800951      3.202342
  C      -2.331496     -2.625370      2.251831
  C      -1.831024     -2.415198      0.802931
  C      -2.923216     -2.085877     -0.219238
  C      -3.748713     -0.876030      0.221739
  C      -4.278966     -1.089286      1.638344
  C      -3.139360     -1.365576      2.615857
  C     -10.199932     -6.346055      5.770379
  N      -8.799099     -6.707689      5.559195
  C      -7.857578     -5.708226      6.066258
  C      -7.803941     -4.402330      5.270854
  C      -7.338014     -4.422364      3.792715
  C      -8.410588     -5.054910      2.877677
  C      -8.018768     -5.078313      1.392085
  C      -7.262011     -3.802596      0.974803
  C      -7.659090     -2.652472      1.895887
  C      -7.202675     -2.933701      3.334474
  C      -3.993316     -0.664545      7.993763
  N      -3.295038     -1.619594      7.125948
  C      -2.496743     -2.615781      7.871193
  C      -2.103630     -3.809442      6.995434
  C      -3.086777     -5.035751      6.872198
  C      -2.504439     -6.167943      7.752661
  C      -2.556037     -5.834374      9.250005
  C      -3.980511     -5.481817      9.739477
  C      -4.983824     -5.578510      8.592438
  C      -4.544026     -4.752943      7.381074
  H       2.265055     -2.021109      2.708128
  H       2.088505     -1.086101      1.189325
  H       1.182213     -2.593015      1.411402
  H       0.752506     -0.013490      2.767453
  H       0.462741     -1.933589      4.342221
  H      -0.891722     -0.825265      4.059962
  H      -0.478905     -3.604497      2.797158
  H      -1.498128     -3.181193      4.161910
  H      -1.208530     -3.262889      0.475411
  H      -1.136097     -1.563507      0.876286
  H      -2.455557     -1.898280     -1.198321
  H      -3.602749     -2.942080     -0.360762
  H      -4.579395     -0.704341     -0.480004
  H      -3.118137      0.029821      0.199018
  H      -4.854800     -0.213204      1.975278
  H      -4.974193     -1.943116      1.637604
  H      -3.515435     -1.445561      3.644910
  H      -2.440494     -0.515149      2.592205
  H     -10.419077     -6.023707      6.809732
  H     -10.486322     -5.523687      5.098832
  H     -10.839292     -7.205704      5.529805
  H      -8.615493     -7.590740      6.037904
  H      -8.085106     -5.429915      7.120208
  H      -6.858657     -6.168207      6.081263
  H      -7.124996     -3.724638      5.815868
  H      -8.791532     -3.913190      5.293871
  H      -8.709735     -6.045596      3.242784
  H      -9.303389     -4.422529      3.005825
  H      -8.938368     -5.178337      0.794940
  H      -7.414889     -5.969845      1.163790
  H      -7.464536     -3.558537     -0.078347
  H      -6.173536     -3.958971      1.061220
  H      -8.752854     -2.519126      1.857250
  H      -7.225909     -1.700218      1.557037
  H      -6.160456     -2.614506      3.454993
  H      -7.779484     -2.307640      4.032221
  H      -4.749745     -1.202717      8.582811
  H      -4.506001      0.085260      7.377176
  H      -3.316134     -0.143544      8.694166
  H      -2.656262     -1.102770      6.512912
  H      -3.090622     -2.935529      8.738798
  H      -1.584331     -2.146836      8.283169
  H      -1.905505     -3.428292      5.985368
  H      -1.137839     -4.194436      7.355445
  H      -1.454171     -6.352881      7.484468
  H      -3.057494     -7.102393      7.565679
  H      -2.160052     -6.698283      9.802918
  H      -1.861120     -5.006482      9.459620
  H      -4.283242     -6.144320     10.563066
  H      -3.999231     -4.458734     10.148913
  H      -5.976664     -5.231421      8.917216
  H      -5.114460     -6.633451      8.299576
  H      -4.673591     -3.687589      7.611993
  H      -5.232525     -4.954687      6.554685
  N      -4.359795     -3.027381      4.998170
  H      -4.143667     -2.370882      5.837345
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189418368074
  N      -3.170319     -3.875381      2.431993
  C      -3.189215     -4.862440      1.338463
  C      -2.810506     -6.230402      1.873397
  N      -3.706182     -6.550328      3.002287
  C      -5.014599     -7.078046      2.555489
  C      -6.070336     -6.612396      3.529883
  N      -6.013043     -5.143476      3.659129
  Mo     -4.195088     -4.431585      4.033930
  N      -3.172310     -5.448418      5.427138
  C      -2.270761     -6.499346      4.947815
  C      -3.056093     -7.400648      4.013868
  H      -1.877778     -7.106413      5.770441
  H      -1.393645     -6.067267      4.430182
  H      -3.839742     -7.908703      4.593116
  H      -2.422870     -8.167242      3.534858
  H      -7.060391     -6.939398      3.194379
  H      -5.910329     -7.097218      4.509321
  H      -5.227993     -6.672206      1.557761
  H      -4.985466     -8.178845      2.477694
  H      -2.487963     -4.589398      0.543807
  H      -4.189239     -4.895153      0.871624
  H      -1.780609     -6.190730      2.254360
  H      -2.865415     -7.011804      1.095077
  C       1.555887     -1.742611      1.887712
  N       0.452889     -0.961335      2.439236
  C      -0.223032     -1.613781      3.558225
  C      -1.102575     -2.817887      3.192265
  C      -2.329318     -2.620440      2.260616
  C      -1.858293     -2.398972      0.804749
  C      -2.974939     -2.068567     -0.189789
  C      -3.798155     -0.866281      0.276377
  C      -4.292235     -1.086371      1.705325
  C      -3.125902     -1.362353      2.651029
  C     -10.202673     -6.368568      5.731072
  N      -8.800907     -6.733105      5.530890
  C      -7.861687     -5.740519      6.056059
  C      -7.800100     -4.427335      5.275133
  C      -7.333931     -4.430532      3.797362
  C      -8.402707     -5.057575      2.873762
  C      -8.005480     -5.065309      1.389120
  C      -7.234688     -3.792339      0.989989
  C      -7.637152     -2.644690      1.911401
  C      -7.204925     -2.937325      3.355513
  C      -4.014367     -0.666352      7.935023
  N      -3.288132     -1.618868      7.088235
  C      -2.494335     -2.602006      7.855289
  C      -2.096237     -3.807036      6.999675
  C      -3.085504     -5.026405      6.875754
  C      -2.516280     -6.161533      7.760250
  C      -2.571766     -5.828984      9.257632
  C      -3.992730     -5.452885      9.739215
  C      -4.993426     -5.546573      8.590077
  C      -4.541965     -4.730893      7.376668
  H       2.275496     -2.096109      2.655739
  H       2.101452     -1.137534      1.151599
  H       1.167004     -2.628068      1.363627
  H       0.805721     -0.057434      2.754806
  H       0.503981     -1.978919      4.319529
  H      -0.840905     -0.853442      4.059774
  H      -0.484371     -3.630756      2.774579
  H      -1.485931     -3.198372      4.150548
  H      -1.240854     -3.242068      0.456441
  H      -1.163860     -1.546354      0.869579
  H      -2.531633     -1.873593     -1.178673
  H      -3.651675     -2.929103     -0.320756
  H      -4.645691     -0.697375     -0.405524
  H      -3.174781      0.044178      0.242598
  H      -4.862826     -0.213799      2.059669
  H      -4.982512     -1.944854      1.721695
  H      -3.474682     -1.445434      3.689213
  H      -2.427369     -0.512693      2.611674
  H     -10.429627     -6.047637      6.769193
  H     -10.481349     -5.544108      5.058810
  H     -10.842018     -7.226132      5.483347
  H      -8.623911     -7.620084      6.004851
  H      -8.097971     -5.471079      7.110476
  H      -6.864289     -6.203777      6.077164
  H      -7.119267     -3.757619      5.827890
  H      -8.786356     -3.935429      5.303397
  H      -8.699407     -6.053095      3.228140
  H      -9.297566     -4.428989      3.005622
  H      -8.923425     -5.148275      0.786835
  H      -7.409708     -5.960041      1.152042
  H      -7.420091     -3.542539     -0.065020
  H      -6.148823     -3.955277      1.092336
  H      -8.729146     -2.503374      1.856687
  H      -7.192467     -1.693483      1.584628
  H      -6.168728     -2.610135      3.504289
  H      -7.804888     -2.327298      4.047807
  H      -4.785706     -1.205720      8.503347
  H      -4.511892      0.080457      7.302578
  H      -3.358991     -0.141891      8.653198
  H      -2.644991     -1.100157      6.481809
  H      -3.092268     -2.907838      8.725256
  H      -1.583634     -2.126560      8.263309
  H      -1.883179     -3.436906      5.988821
  H      -1.137396     -4.193116      7.376938
  H      -1.466280     -6.354963      7.496925
  H      -3.076271     -7.091097      7.569484
  H      -2.194731     -6.701261      9.810751
  H      -1.863399     -5.014335      9.474319
  H      -4.306698     -6.102423     10.568905
  H      -3.999514     -4.425421     10.137867
  H      -5.983724     -5.187701      8.910065
  H      -5.134655     -6.601150      8.300931
  H      -4.663444     -3.663122      7.600426
  H      -5.229177     -4.931040      6.548428
  N      -4.367672     -3.010332      4.993514
  H      -4.155177     -2.356344      5.838426
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189586039931
  N      -3.168723     -3.869046      2.431717
  C      -3.176631     -4.855331      1.338336
  C      -2.799042     -6.222127      1.875481
  N      -3.701127     -6.543885      2.997805
  C      -5.006713     -7.071081      2.541318
  C      -6.069342     -6.610805      3.513688
  N      -6.018207     -5.140955      3.649057
  Mo     -4.201413     -4.428305      4.029597
  N      -3.183555     -5.444327      5.426690
  C      -2.279222     -6.495252      4.951659
  C      -3.057209     -7.395880      4.011834
  H      -1.890371     -7.102288      5.776281
  H      -1.399372     -6.062858      4.438752
  H      -3.843907     -7.905616      4.585449
  H      -2.420542     -8.161360      3.535617
  H      -7.056225     -6.940655      3.172600
  H      -5.911477     -7.099319      4.491431
  H      -5.215878     -6.660216      1.544863
  H      -4.975202     -8.171383      2.458236
  H      -2.469887     -4.581478      0.548895
  H      -4.172505     -4.890307      0.863312
  H      -1.771367     -6.181788      2.262394
  H      -2.847861     -7.002554      1.095780
  C       1.559899     -1.773458      1.859541
  N       0.470107     -0.983866      2.425247
  C      -0.199039     -1.634393      3.549714
  C      -1.090039     -2.830301      3.186341
  C      -2.320934     -2.617093      2.265055
  C      -1.859201     -2.386284      0.807911
  C      -2.983013     -2.046503     -0.174983
  C      -3.795966     -0.842488      0.304113
  C      -4.277538     -1.065934      1.736918
  C      -3.104522     -1.355281      2.670081
  C     -10.189686     -6.394401      5.748876
  N      -8.784582     -6.744539      5.546695
  C      -7.854729     -5.738171      6.062491
  C      -7.806893     -4.430217      5.270742
  C      -7.343651     -4.435303      3.791323
  C      -8.413027     -5.065673      2.869890
  C      -8.017962     -5.075673      1.384411
  C      -7.239062     -3.808258      0.985333
  C      -7.643462     -2.655451      1.899747
  C      -7.223706     -2.942098      3.349566
  C      -4.030353     -0.668210      7.934781
  N      -3.296790     -1.614422      7.086873
  C      -2.502178     -2.598111      7.852688
  C      -2.104384     -3.803934      6.998709
  C      -3.096103     -5.021384      6.874962
  C      -2.527426     -6.156443      7.759892
  C      -2.579349     -5.821386      9.257053
  C      -3.997625     -5.436519      9.739993
  C      -5.001420     -5.535522      8.594173
  C      -4.552156     -4.724530      7.376412
  H       2.284358     -2.135704      2.618784
  H       2.102998     -1.171227      1.119406
  H       1.156913     -2.653550      1.337310
  H       0.834887     -0.083972      2.738718
  H       0.532589     -2.007281      4.302565
  H      -0.808251     -0.872234      4.059212
  H      -0.481406     -3.645748      2.760182
  H      -1.473140     -3.212193      4.144774
  H      -1.246635     -3.227694      0.447727
  H      -1.161826     -1.536106      0.873749
  H      -2.548078     -1.848752     -1.166972
  H      -3.663644     -2.904067     -0.302747
  H      -4.649100     -0.666924     -0.369043
  H      -3.168416      0.064860      0.267664
  H      -4.839180     -0.191680      2.100863
  H      -4.972395     -1.920284      1.755324
  H      -3.444868     -1.439773      3.710551
  H      -2.399063     -0.511407      2.627315
  H     -10.417154     -6.069240      6.785448
  H     -10.479948     -5.577801      5.072119
  H     -10.819857     -7.260867      5.508902
  H      -8.596566     -7.626273      6.026144
  H      -8.093911     -5.462237      7.114498
  H      -6.853404     -6.191624      6.088495
  H      -7.131805     -3.750156      5.817088
  H      -8.797712     -3.948094      5.299066
  H      -8.709578     -6.060328      3.225622
  H      -9.307737     -4.436875      3.001500
  H      -8.937776     -5.150168      0.783928
  H      -7.429758     -5.974719      1.144531
  H      -7.415908     -3.562306     -0.072003
  H      -6.155353     -3.976089      1.096366
  H      -8.734581     -2.511380      1.836833
  H      -7.193564     -1.707141      1.571746
  H      -6.192959     -2.604718      3.513440
  H      -7.840650     -2.338993      4.032686
  H      -4.802406     -1.212427      8.496844
  H      -4.526766      0.080021      7.303261
  H      -3.379598     -0.145511      8.658085
  H      -2.653472     -1.090398      6.485824
  H      -3.098991     -2.903333      8.723557
  H      -1.591084     -2.121831      8.257919
  H      -1.887034     -3.436809      5.987312
  H      -1.147584     -4.190364      7.380473
  H      -1.478342     -6.352682      7.495303
  H      -3.089785     -7.084847      7.571308
  H      -2.207074     -6.695476      9.810438
  H      -1.866083     -5.010876      9.472354
  H      -4.311293     -6.078177     10.575804
  H      -4.000186     -4.405776     10.129927
  H      -5.990813     -5.174801      8.914818
  H      -5.143513     -6.591115      8.309870
  H      -4.674366     -3.656256      7.597658
  H      -5.240156     -4.928110      6.549937
  N      -4.362952     -3.005202      4.987622
  H      -4.131288     -2.355910      5.834344
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189701264748
  N      -3.166650     -3.865152      2.429487
  C      -3.165402     -4.850465      1.336019
  C      -2.790024     -6.217028      1.874625
  N      -3.696801     -6.539289      2.992115
  C      -5.000387     -7.066777      2.529536
  C      -6.067178     -6.610783      3.501697
  N      -6.019501     -5.140569      3.639885
  Mo     -4.204450     -4.426298      4.025281
  N      -3.191246     -5.438352      5.425239
  C      -2.284605     -6.490041      4.953911
  C      -3.057179     -7.390714      4.009489
  H      -1.899477     -7.097403      5.779762
  H      -1.402268     -6.057979      4.444707
  H      -3.846170     -7.902051      4.578589
  H      -2.416995     -8.155689      3.537157
  H      -7.052129     -6.942875      3.157563
  H      -5.909020     -7.101661      4.478222
  H      -5.208336     -6.650621      1.535044
  H      -4.966615     -8.166533      2.441317
  H      -2.453927     -4.577058      0.550953
  H      -4.157862     -4.888441      0.853882
  H      -1.763218     -6.177704      2.264219
  H      -2.835876     -6.996180      1.093299
  C       1.574207     -1.806715      1.845390
  N       0.495361     -1.009456      2.421773
  C      -0.173966     -1.661343      3.545379
  C      -1.077224     -2.846161      3.177605
  C      -2.314146     -2.614065      2.269126
  C      -1.864848     -2.368156      0.810507
  C      -2.998294     -2.020000     -0.158097
  C      -3.803899     -0.818176      0.338147
  C      -4.269150     -1.048919      1.775384
  C      -3.087031     -1.351462      2.692877
  C     -10.179466     -6.412179      5.765467
  N      -8.775068     -6.756050      5.548646
  C      -7.843882     -5.748252      6.059450
  C      -7.805372     -4.438965      5.268283
  C      -7.348033     -4.441492      3.787049
  C      -8.419805     -5.075774      2.871052
  C      -8.034057     -5.086913      1.382800
  C      -7.250196     -3.824255      0.979591
  C      -7.648227     -2.666293      1.890917
  C      -7.235308     -2.948225      3.344719
  C      -4.037308     -0.655453      7.923113
  N      -3.304190     -1.605011      7.078040
  C      -2.510494     -2.587363      7.846799
  C      -2.112063     -3.795350      6.996576
  C      -3.103609     -5.013840      6.874069
  C      -2.534915     -6.147016      7.761740
  C      -2.589894     -5.810444      9.258881
  C      -4.008081     -5.419967      9.737913
  C      -5.010502     -5.527945      8.591974
  C      -4.561319     -4.718771      7.372280
  H       2.297027     -2.182999      2.599280
  H       2.121458     -1.204446      1.108411
  H       1.159183     -2.677773      1.317520
  H       0.872399     -0.115835      2.738976
  H       0.558447     -2.046442      4.291060
  H      -0.775212     -0.898558      4.063477
  H      -0.479316     -3.662622      2.738890
  H      -1.461016     -3.233526      4.133572
  H      -1.255520     -3.204703      0.434802
  H      -1.167016     -1.518524      0.878387
  H      -2.573411     -1.814679     -1.152893
  H      -3.679854     -2.876880     -0.283967
  H      -4.664426     -0.637066     -0.324099
  H      -3.174792      0.087958      0.299343
  H      -4.822362     -0.174841      2.152032
  H      -4.967639     -1.900005      1.795766
  H      -3.416837     -1.439494      3.736051
  H      -2.376557     -0.511660      2.646506
  H     -10.399037     -6.093370      6.805697
  H     -10.479439     -5.593427      5.095593
  H     -10.808277     -7.280075      5.526887
  H      -8.579556     -7.638973      6.022858
  H      -8.077939     -5.473745      7.112977
  H      -6.841818     -6.200334      6.079493
  H      -7.131390     -3.755745      5.811816
  H      -8.798548     -3.962549      5.302096
  H      -8.714606     -6.070018      3.228765
  H      -9.314067     -4.447060      3.006428
  H      -8.959188     -5.153406      0.789473
  H      -7.454245     -5.989646      1.136033
  H      -7.426953     -3.580647     -0.078276
  H      -6.167670     -3.998332      1.089744
  H      -8.738312     -2.515619      1.825609
  H      -7.191051     -1.722392      1.559901
  H      -6.208474     -2.603935      3.517740
  H      -7.863995     -2.349753      4.020953
  H      -4.810640     -1.196731      8.485868
  H      -4.531386      0.092422      7.289359
  H      -3.385722     -0.132763      8.645611
  H      -2.660076     -1.082851      6.476121
  H      -3.108353     -2.890334      8.717599
  H      -1.599588     -2.109544      8.250265
  H      -1.893724     -3.431487      5.984075
  H      -1.155561     -4.179141      7.381522
  H      -1.485199     -6.342749      7.499857
  H      -3.096068     -7.076148      7.573555
  H      -2.223558     -6.686523      9.813082
  H      -1.873967     -5.003168      9.476774
  H      -4.322405     -6.053193     10.579827
  H      -4.010669     -4.385322     10.117290
  H      -6.001543     -5.169389      8.909870
  H      -5.147923     -6.585065      8.311284
  H      -4.686637     -3.650744      7.592768
  H      -5.247350     -4.925417      6.545425
  N      -4.364630     -2.999129      4.977583
  H      -4.124728     -2.353222      5.825701
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189795162863
  N      -3.169209     -3.857491      2.433207
  C      -3.157484     -4.839250      1.337689
  C      -2.781979     -6.206166      1.875249
  N      -3.692688     -6.531862      2.987253
  C      -4.993400     -7.060746      2.517885
  C      -6.065024     -6.613527      3.490345
  N      -6.022385     -5.143572      3.634480
  Mo     -4.211128     -4.424200      4.026986
  N      -3.200196     -5.431375      5.427832
  C      -2.289983     -6.482368      4.957647
  C      -3.056448     -7.382706      4.007548
  H      -1.907757     -7.091460      5.783480
  H      -1.405911     -6.048635      4.452769
  H      -3.847108     -7.897732      4.571056
  H      -2.411048     -8.145762      3.539129
  H      -7.047266     -6.947846      3.140911
  H      -5.906812     -7.109194      4.464418
  H      -5.200797     -6.635950      1.526901
  H      -4.955727     -8.159577      2.420915
  H      -2.441538     -4.563985      0.557346
  H      -4.146526     -4.881643      0.848345
  H      -1.755956     -6.167151      2.267178
  H      -2.824209     -6.982602      1.090773
  C       1.578516     -1.839947      1.817830
  N       0.515945     -1.036413      2.416158
  C      -0.146717     -1.693744      3.540582
  C      -1.064299     -2.865301      3.168649
  C      -2.310290     -2.608949      2.279332
  C      -1.880085     -2.346686      0.817710
  C      -3.028987     -1.991100     -0.129676
  C      -3.823565     -0.790809      0.387448
  C      -4.262381     -1.025923      1.832564
  C      -3.066251     -1.344345      2.726643
  C     -10.184516     -6.421266      5.765785
  N      -8.780286     -6.761913      5.543924
  C      -7.849014     -5.753163      6.052745
  C      -7.813683     -4.444898      5.258705
  C      -7.354718     -4.450806      3.778344
  C      -8.424200     -5.091517      2.864826
  C      -8.038759     -5.110636      1.376035
  C      -7.241983     -3.857265      0.969279
  C      -7.637657     -2.688478      1.867740
  C      -7.246966     -2.959203      3.330838
  C      -4.037870     -0.644288      7.908017
  N      -3.305715     -1.600046      7.068660
  C      -2.512159     -2.578384      7.842689
  C      -2.113112     -3.789141      6.997123
  C      -3.106977     -5.006261      6.877608
  C      -2.538036     -6.139514      7.764561
  C      -2.589799     -5.802183      9.262119
  C      -4.004423     -5.399832      9.742290
  C      -5.010641     -5.515286      8.600601
  C      -4.563766     -4.708794      7.377618
  H       2.303455     -2.235600      2.559717
  H       2.126430     -1.234592      1.083902
  H       1.146621     -2.698130      1.282330
  H       0.908633     -0.151211      2.738231
  H       0.590532     -2.094620      4.273077
  H      -0.736290     -0.932131      4.073736
  H      -0.480380     -3.681127      2.710806
  H      -1.446342     -3.262362      4.121652
  H      -1.276210     -3.177979      0.422847
  H      -1.181074     -1.497943      0.884292
  H      -2.620478     -1.779210     -1.129934
  H      -3.712059     -2.847873     -0.247806
  H      -4.696086     -0.604833     -0.257626
  H      -3.192787      0.113805      0.339825
  H      -4.801234     -0.149814      2.224815
  H      -4.967915     -1.871088      1.861276
  H      -3.378521     -1.433664      3.774693
  H      -2.348854     -0.510611      2.671259
  H     -10.402366     -6.107349      6.807922
  H     -10.488005     -5.600361      5.100039
  H     -10.812320     -7.289455      5.525265
  H      -8.581779     -7.645523      6.015572
  H      -8.083496     -5.476912      7.105760
  H      -6.847056     -6.205517      6.073397
  H      -7.143318     -3.757418      5.801518
  H      -8.808997     -3.973088      5.290806
  H      -8.721273     -6.083193      3.227728
  H      -9.317613     -4.460332      2.995699
  H      -8.965939     -5.167123      0.784654
  H      -7.470098     -6.020274      1.128564
  H      -7.409685     -3.620110     -0.091517
  H      -6.161666     -4.040786      1.087863
  H      -8.725405     -2.527398      1.788977
  H      -7.166319     -1.752826      1.532850
  H      -6.227097     -2.605283      3.522083
  H      -7.895151     -2.363712      3.991059
  H      -4.811076     -1.181241      8.474988
  H      -4.531329      0.100292      7.269940
  H      -3.384612     -0.118210      8.626562
  H      -2.661492     -1.081719      6.463416
  H      -3.112092     -2.878881      8.712892
  H      -1.602130     -2.097977      8.244913
  H      -1.894629     -3.429359      5.983088
  H      -1.157119     -4.171307      7.384788
  H      -1.489087     -6.337378      7.501319
  H      -3.101044     -7.067884      7.578414
  H      -2.231994     -6.682670      9.814966
  H      -1.866603     -5.001764      9.481130
  H      -4.317851     -6.021003     10.593437
  H      -4.001590     -4.360272     10.108151
  H      -6.001333     -5.156637      8.919342
  H      -5.146515     -6.573755      8.324231
  H      -4.687600     -3.640664      7.599329
  H      -5.251640     -4.915308      6.552710
  N      -4.375206     -2.992302      4.972188
  H      -4.127771     -2.350717      5.822562
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189849015302
  N      -3.169317     -3.855471      2.436942
  C      -3.150605     -4.834534      1.339631
  C      -2.777948     -6.202844      1.876752
  N      -3.693995     -6.529461      2.983477
  C      -4.992685     -7.057341      2.507879
  C      -6.067558     -6.615316      3.478728
  N      -6.026268     -5.146208      3.626372
  Mo     -4.218493     -4.423751      4.027242
  N      -3.211689     -5.428199      5.430243
  C      -2.301259     -6.481616      4.962567
  C      -3.064116     -7.380225      4.007990
  H      -1.924417     -7.092770      5.789411
  H      -1.414080     -6.048772      4.462533
  H      -3.858247     -7.895528      4.566377
  H      -2.415757     -8.143879      3.544470
  H      -7.048189     -6.949178      3.124208
  H      -5.911861     -7.113865      4.451865
  H      -5.197766     -6.625639      1.519228
  H      -4.954070     -8.155580      2.404375
  H      -2.430023     -4.558807      0.563577
  H      -4.136708     -4.877847      0.844089
  H      -1.753376     -6.165582      2.272663
  H      -2.817595     -6.977275      1.089963
  C       1.584556     -1.858817      1.800750
  N       0.533510     -1.055943      2.420710
  C      -0.123605     -1.724455      3.541573
  C      -1.051652     -2.885229      3.162255
  C      -2.305342     -2.609381      2.289136
  C      -1.891347     -2.329781      0.825725
  C      -3.053875     -1.969544     -0.103113
  C      -3.843823     -0.774852      0.434773
  C      -4.258514     -1.018071      1.885833
  C      -3.049235     -1.346293      2.758381
  C     -10.173983     -6.450984      5.765406
  N      -8.769073     -6.781458      5.533490
  C      -7.840738     -5.769305      6.040686
  C      -7.817103     -4.457707      5.251576
  C      -7.360536     -4.457436      3.770703
  C      -8.428286     -5.098838      2.856147
  C      -8.043674     -5.115260      1.366764
  C      -7.238461     -3.866020      0.964348
  C      -7.633949     -2.694610      1.858909
  C      -7.258721     -2.964721      3.326770
  C      -4.022760     -0.623453      7.879066
  N      -3.301304     -1.594404      7.047848
  C      -2.508992     -2.567766      7.829303
  C      -2.114657     -3.785218      6.991138
  C      -3.113863     -4.998822      6.879608
  C      -2.548579     -6.131092      7.769343
  C      -2.598102     -5.789417      9.266298
  C      -4.009033     -5.373090      9.745508
  C      -5.018095     -5.493308      8.606871
  C      -4.569523     -4.693772      7.379674
  H       2.311065     -2.273362      2.530798
  H       2.132717     -1.245614      1.073485
  H       1.141450     -2.703979      1.253629
  H       0.936978     -0.179170      2.752562
  H       0.617564     -2.140107      4.261964
  H      -0.703567     -0.966530      4.090229
  H      -0.478258     -3.698436      2.686783
  H      -1.429522     -3.293208      4.111810
  H      -1.289569     -3.154453      0.414228
  H      -1.193620     -1.480171      0.893011
  H      -2.659857     -1.748317     -1.107160
  H      -3.735231     -2.828365     -0.217586
  H      -4.727579     -0.586908     -0.194352
  H      -3.215738      0.131463      0.381326
  H      -4.787471     -0.142469      2.292814
  H      -4.967214     -1.860383      1.921469
  H      -3.344130     -1.439390      3.811394
  H      -2.329295     -0.515162      2.696047
  H     -10.388180     -6.145839      6.811006
  H     -10.486073     -5.627124      5.107170
  H     -10.798026     -7.321164      5.521984
  H      -8.561693     -7.666277      5.999034
  H      -8.070855     -5.498485      7.096141
  H      -6.836169     -6.216467      6.053215
  H      -7.150668     -3.767227      5.795990
  H      -8.815976     -3.993463      5.287057
  H      -8.724362     -6.091199      3.218542
  H      -9.322182     -4.468104      2.987548
  H      -8.971964     -5.162710      0.776116
  H      -7.481944     -6.027854      1.114364
  H      -7.399821     -3.627929     -0.097309
  H      -6.159613     -4.055808      1.088366
  H      -8.720025     -2.526702      1.770646
  H      -7.153463     -1.762801      1.526071
  H      -6.244637     -2.602537      3.531575
  H      -7.920347     -2.375628      3.979511
  H      -4.793925     -1.149150      8.459464
  H      -4.517599      0.114561      7.234445
  H      -3.361269     -0.090739      8.585180
  H      -2.657283     -1.087418      6.432375
  H      -3.109609     -2.860961      8.701538
  H      -1.597820     -2.086278      8.227768
  H      -1.896785     -3.432252      5.974504
  H      -1.159432     -4.168478      7.379639
  H      -1.500560     -6.334024      7.505956
  H      -3.115325     -7.058022      7.587166
  H      -2.249445     -6.672726      9.820622
  H      -1.867352     -4.995542      9.484557
  H      -4.323898     -5.982379     10.604720
  H      -3.998921     -4.329302     10.099359
  H      -6.007440     -5.130336      8.924847
  H      -5.156622     -6.553140      8.336537
  H      -4.689022     -3.624505      7.598608
  H      -5.259198     -4.900452      6.556368
  N      -4.387537     -2.986926      4.965108
  H      -4.134733     -2.346608      5.815486
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189907904610
  N      -3.170216     -3.856591      2.441687
  C      -3.147910     -4.833201      1.342455
  C      -2.775941     -6.203069      1.877377
  N      -3.695246     -6.531336      2.980598
  C      -4.992587     -7.058760      2.501385
  C      -6.069886     -6.621145      3.470529
  N      -6.029006     -5.152807      3.622239
  Mo     -4.224220     -4.427271      4.029351
  N      -3.218393     -5.429507      5.433065
  C      -2.307740     -6.483576      4.965183
  C      -3.068826     -7.380964      4.008093
  H      -1.934098     -7.096872      5.791934
  H      -1.419162     -6.049779      4.468703
  H      -3.864837     -7.896736      4.563252
  H      -2.418015     -8.144794      3.548059
  H      -7.049294     -6.953167      3.110992
  H      -5.917932     -7.122589      4.442687
  H      -5.196391     -6.621869      1.514614
  H      -4.953035     -8.156529      2.392537
  H      -2.425124     -4.555778      0.568842
  H      -4.132656     -4.876843      0.844208
  H      -1.752583     -6.166513      2.276360
  H      -2.813726     -6.975529      1.088499
  C       1.581520     -1.847642      1.792426
  N       0.532780     -1.055611      2.430365
  C      -0.114900     -1.739921      3.547130
  C      -1.043388     -2.897754      3.159850
  C      -2.302141     -2.612512      2.297571
  C      -1.897949     -2.323051      0.832810
  C      -3.067613     -1.957808     -0.085153
  C      -3.854672     -0.766859      0.466855
  C      -4.254567     -1.015438      1.921153
  C      -3.037347     -1.349841      2.779872
  C     -10.179561     -6.446146      5.760476
  N      -8.775618     -6.780206      5.529018
  C      -7.844730     -5.769568      6.034699
  C      -7.820729     -4.459175      5.244340
  C      -7.363697     -4.463123      3.763772
  C      -8.431427     -5.106368      2.850818
  C      -8.047245     -5.127791      1.361415
  C      -7.235656     -3.883684      0.956739
  C      -7.628698     -2.706701      1.844558
  C      -7.262610     -2.972102      3.315969
  C      -4.004120     -0.606234      7.859274
  N      -3.297307     -1.592495      7.033713
  C      -2.507537     -2.563042      7.820297
  C      -2.115570     -3.784115      6.986035
  C      -3.115788     -4.997424      6.882417
  C      -2.548249     -6.128120      7.771679
  C      -2.593844     -5.785154      9.268597
  C      -4.002546     -5.365452      9.750728
  C      -5.015100     -5.488926      8.615560
  C      -4.569912     -4.690784      7.386214
  H       2.313129     -2.271309      2.512150
  H       2.124187     -1.222683      1.071030
  H       1.137300     -2.685870      1.235550
  H       0.936897     -0.182627      2.771378
  H       0.631988     -2.163590      4.257103
  H      -0.691211     -0.989613      4.109916
  H      -0.471965     -3.704310      2.670577
  H      -1.413939     -3.318703      4.106151
  H      -1.298415     -3.144863      0.412192
  H      -1.199654     -1.474082      0.900561
  H      -2.681618     -1.729528     -1.090702
  H      -3.748220     -2.817209     -0.199955
  H      -4.745501     -0.576925     -0.151679
  H      -3.228240      0.140504      0.410405
  H      -4.776213     -0.139436      2.337161
  H      -4.966350     -1.854522      1.961315
  H      -3.318878     -1.443910      3.836709
  H      -2.315815     -0.520471      2.712442
  H     -10.393904     -6.142995      6.806714
  H     -10.488059     -5.619366      5.104099
  H     -10.806451     -7.313409      5.513890
  H      -8.569941     -7.665565      5.994159
  H      -8.071717     -5.498107      7.090705
  H      -6.840544     -6.217824      6.044192
  H      -7.154877     -3.767796      5.788534
  H      -8.819742     -3.994678      5.277920
  H      -8.727855     -6.097326      3.217494
  H      -9.324718     -4.474204      2.980155
  H      -8.975789     -5.172384      0.770903
  H      -7.489858     -6.043504      1.110649
  H      -7.393658     -3.648318     -0.106121
  H      -6.158211     -4.078504      1.083903
  H      -8.713326     -2.532874      1.749426
  H      -7.140957     -1.779358      1.509559
  H      -6.251091     -2.605638      3.525596
  H      -7.928962     -2.382501      3.963582
  H      -4.771065     -1.120295      8.455720
  H      -4.502868      0.125292      7.210266
  H      -3.331961     -0.067196      8.550502
  H      -2.653078     -1.097908      6.408206
  H      -3.110374     -2.852232      8.692464
  H      -1.596414     -2.081691      8.219496
  H      -1.901628     -3.434600      5.967381
  H      -1.159065     -4.167071      7.371733
  H      -1.500950     -6.331378      7.505583
  H      -3.115268     -7.055588      7.592917
  H      -2.246516     -6.669446      9.822289
  H      -1.860575     -4.993006      9.485184
  H      -4.314609     -5.970201     10.614194
  H      -3.990108     -4.319994     10.099841
  H      -6.004006     -5.126443      8.935349
  H      -5.152850     -6.549497      8.347834
  H      -4.687781     -3.621285      7.604923
  H      -5.262329     -4.897280      6.565027
  N      -4.404248     -2.987567      4.961192
  H      -4.152913     -2.346131      5.810176
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.189964127290
  N      -3.172423     -3.858579      2.449042
  C      -3.147382     -4.832934      1.348335
  C      -2.775031     -6.202650      1.883211
  N      -3.699023     -6.532043      2.981324
  C      -4.994029     -7.058723      2.497106
  C      -6.075626     -6.624614      3.461360
  N      -6.035447     -5.157886      3.618082
  Mo     -4.235225     -4.428366      4.032379
  N      -3.229302     -5.428227      5.439076
  C      -2.319524     -6.483734      4.972040
  C      -3.078338     -7.380009      4.012951
  H      -1.950988     -7.100033      5.799028
  H      -1.428318     -6.050345      4.480173
  H      -3.877255     -7.894546      4.564937
  H      -2.425147     -8.145217      3.558161
  H      -7.053004     -6.954302      3.093971
  H      -5.931792     -7.129188      4.433067
  H      -5.193618     -6.620017      1.510168
  H      -4.954865     -8.156371      2.385564
  H      -2.423870     -4.553697      0.575992
  H      -4.131462     -4.877272      0.849208
  H      -1.754432     -6.163351      2.288677
  H      -2.807598     -6.974865      1.093936
  C       1.575061     -1.849251      1.756933
  N       0.536372     -1.068088      2.423987
  C      -0.093964     -1.769484      3.540096
  C      -1.028758     -2.921387      3.149911
  C      -2.297495     -2.621708      2.306376
  C      -1.908835     -2.320780      0.838980
  C      -3.088956     -1.946173     -0.061342
  C      -3.866049     -0.757065      0.509640
  C      -4.245670     -1.011817      1.968269
  C      -3.017751     -1.357879      2.806800
  C     -10.175230     -6.479825      5.736621
  N      -8.768240     -6.803991      5.509934
  C      -7.846350     -5.789091      6.022784
  C      -7.830219     -4.474413      5.240044
  C      -7.369986     -4.468701      3.760271
  C      -8.433576     -5.107240      2.839083
  C      -8.040035     -5.119486      1.351698
  C      -7.218795     -3.876835      0.961992
  C      -7.618611     -2.701676      1.848490
  C      -7.272776     -2.974826      3.323206
  C      -3.994095     -0.589774      7.836774
  N      -3.293207     -1.585677      7.018106
  C      -2.507321     -2.553642      7.810413
  C      -2.118652     -3.778767      6.980787
  C      -3.122282     -4.989866      6.885845
  C      -2.556018     -6.117708      7.778789
  C      -2.595862     -5.767619      9.274231
  C      -4.000993     -5.339321      9.758592
  C      -5.017882     -5.466096      8.627537
  C      -4.574396     -4.676919      7.392150
  H       2.318431     -2.283821      2.457933
  H       2.105637     -1.212388      1.036910
  H       1.122961     -2.679299      1.194208
  H       0.945122     -0.200401      2.772863
  H       0.663441     -2.204636      4.231996
  H      -0.658434     -1.026272      4.123904
  H      -0.463021     -3.720452      2.641438
  H      -1.383113     -3.358394      4.095058
  H      -1.315305     -3.140505      0.405647
  H      -1.207882     -1.474022      0.905822
  H      -2.715710     -1.711492     -1.070185
  H      -3.772784     -2.803380     -0.174075
  H      -4.766369     -0.561992     -0.093442
  H      -3.238952      0.149519      0.448227
  H      -4.754215     -0.133559      2.396227
  H      -4.964157     -1.844880      2.014798
  H      -3.280076     -1.454568      3.868502
  H      -2.292842     -0.532086      2.732924
  H     -10.396233     -6.184087      6.783637
  H     -10.484896     -5.650716      5.083734
  H     -10.796140     -7.348946      5.481611
  H      -8.558354     -7.690009      5.971966
  H      -8.074990     -5.526426      7.080636
  H      -6.837905     -6.228091      6.028177
  H      -7.169666     -3.782626      5.790341
  H      -8.831898     -4.015424      5.272624
  H      -8.728024     -6.101146      3.200060
  H      -9.328560     -4.477362      2.967279
  H      -8.964011     -5.156205      0.753611
  H      -7.484700     -6.035977      1.098997
  H      -7.363578     -3.635828     -0.101598
  H      -6.143801     -4.076285      1.101605
  H      -8.701245     -2.523437      1.738981
  H      -7.123401     -1.774917      1.522851
  H      -6.267857     -2.600771      3.550505
  H      -7.951581     -2.394529      3.966392
  H      -4.756871     -1.097993      8.443620
  H      -4.497714      0.134054      7.182839
  H      -3.317798     -0.042576      8.517475
  H      -2.647073     -1.099448      6.387824
  H      -3.112826     -2.838428      8.682422
  H      -1.596508     -2.073057      8.211523
  H      -1.905928     -3.433964      5.960150
  H      -1.162608     -4.164038      7.365363
  H      -1.510050     -6.325382      7.510705
  H      -3.126036     -7.044587      7.606422
  H      -2.250825     -6.650992      9.830884
  H      -1.858277     -4.977711      9.484817
  H      -4.312117     -5.937209     10.627210
  H      -3.982852     -4.291820     10.101571
  H      -6.004814     -5.099018      8.948197
  H      -5.159367     -6.528079      8.367117
  H      -4.689433     -3.605580      7.603338
  H      -5.269557     -4.887693      6.574246
  N      -4.415028     -2.984604      4.957874
  H      -4.151767     -2.339684      5.801242
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190047642678
  N      -3.172639     -3.864639      2.450751
  C      -3.149182     -4.838256      1.349142
  C      -2.774784     -6.208316      1.881884
  N      -3.700220     -6.538238      2.978805
  C      -4.994209     -7.064906      2.493361
  C      -6.078476     -6.630391      3.453966
  N      -6.037104     -5.163772      3.613266
  Mo     -4.238328     -4.434783      4.032035
  N      -3.231357     -5.433844      5.439190
  C      -2.322997     -6.489376      4.972275
  C      -3.081332     -7.384726      4.012379
  H      -1.957123     -7.107016      5.799805
  H      -1.430466     -6.055970      4.482901
  H      -3.881369     -7.897887      4.563936
  H      -2.427927     -8.150934      3.559395
  H      -7.054783     -6.957656      3.081771
  H      -5.941471     -7.136035      4.425955
  H      -5.192081     -6.628301      1.505147
  H      -4.955123     -8.162733      2.382867
  H      -2.428615     -4.556054      0.575317
  H      -4.134736     -4.881923      0.853438
  H      -1.755452     -6.167128      2.290132
  H      -2.805212     -6.980502      1.092675
  C       1.570970     -1.822424      1.759459
  N       0.526266     -1.058820      2.436829
  C      -0.094037     -1.777422      3.547791
  C      -1.022275     -2.931692      3.148175
  C      -2.293945     -2.630671      2.310968
  C      -1.906426     -2.324539      0.843974
  C      -3.084898     -1.942221     -0.054501
  C      -3.859541     -0.754514      0.523666
  C      -4.239369     -1.015592      1.981085
  C      -3.010920     -1.366719      2.816441
  C     -10.175508     -6.466085      5.740968
  N      -8.768989     -6.795417      5.518688
  C      -7.845850     -5.778458      6.025339
  C      -7.828930     -4.468405      5.235451
  C      -7.369961     -4.470061      3.754837
  C      -8.437356     -5.109456      2.837507
  C      -8.048261     -5.126636      1.349249
  C      -7.228575     -3.885880      0.952277
  C      -7.623008     -2.707828      1.838014
  C      -7.270986     -2.978540      3.311815
  C      -3.988911     -0.585393      7.837543
  N      -3.297247     -1.584646      7.015506
  C      -2.510047     -2.553476      7.804302
  C      -2.123019     -3.776698      6.971069
  C      -3.123325     -4.990816      6.883406
  C      -2.552646     -6.115112      7.777520
  C      -2.589505     -5.761621      9.272041
  C      -3.995185     -5.338219      9.759165
  C      -5.013918     -5.466107      8.629759
  C      -4.574560     -4.679118      7.391956
  H       2.322406     -2.254183      2.453489
  H       2.090967     -1.173751      1.042280
  H       1.126427     -2.653306      1.192067
  H       0.926207     -0.190209      2.793335
  H       0.669272     -2.214862      4.231617
  H      -0.659622     -1.044393      4.143227
  H      -0.449827     -3.719272      2.628939
  H      -1.363617     -3.385253      4.090101
  H      -1.314450     -3.144131      0.408269
  H      -1.204189     -1.479109      0.914469
  H      -2.710764     -1.701929     -1.061675
  H      -3.770819     -2.796895     -0.174613
  H      -4.759950     -0.554568     -0.077660
  H      -3.231095      0.151328      0.467112
  H      -4.745456     -0.137529      2.412508
  H      -4.959798     -1.846179      2.024369
  H      -3.268886     -1.466845      3.878725
  H      -2.285248     -0.541427      2.745061
  H     -10.397651     -6.163690      6.785784
  H     -10.481021     -5.639662      5.082888
  H     -10.798596     -7.334571      5.489401
  H      -8.561729     -7.678363      5.987687
  H      -8.071419     -5.510718      7.082484
  H      -6.837121     -6.216895      6.030460
  H      -7.166890     -3.775052      5.781455
  H      -8.829475     -4.006893      5.265576
  H      -8.729481     -6.102458      3.202562
  H      -9.331844     -4.479528      2.967184
  H      -8.973231     -5.167403      0.753185
  H      -7.492092     -6.043553      1.099811
  H      -7.378183     -3.647406     -0.111213
  H      -6.153738     -4.085975      1.087388
  H      -8.705654     -2.528160      1.731010
  H      -7.127862     -1.782344      1.508643
  H      -6.264102     -2.605601      3.532938
  H      -7.943609     -2.394611      3.958146
  H      -4.744516     -1.091614      8.454806
  H      -4.500853      0.134942      7.186162
  H      -3.305970     -0.034339      8.508480
  H      -2.652994     -1.102356      6.380474
  H      -3.114092     -2.840239      8.676768
  H      -1.599144     -2.074018      8.207097
  H      -1.919555     -3.429794      5.949177
  H      -1.162920     -4.160650      7.346838
  H      -1.506990     -6.321354      7.506871
  H      -3.121260     -7.043473      7.608722
  H      -2.238441     -6.641704      9.830067
  H      -1.854905     -4.967733      9.477944
  H      -4.303412     -5.939180     10.626707
  H      -3.979122     -4.291844     10.105498
  H      -6.000556     -5.099566      8.952033
  H      -5.155199     -6.528509      8.371525
  H      -4.690975     -3.607023      7.598366
  H      -5.270886     -4.894028      6.575862
  N      -4.427236     -2.990356      4.954775
  H      -4.169715     -2.341086      5.793921
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190120622068
  N      -3.172456     -3.866388      2.452238
  C      -3.150583     -4.838614      1.349052
  C      -2.774919     -6.208030      1.880349
  N      -3.701854     -6.538541      2.975926
  C      -4.993954     -7.067207      2.488377
  C      -6.081356     -6.633108      3.446458
  N      -6.040814     -5.166371      3.608193
  Mo     -4.243194     -4.436303      4.030543
  N      -3.233947     -5.434465      5.437390
  C      -2.326690     -6.490257      4.971204
  C      -3.084054     -7.385090      4.010200
  H      -1.962563     -7.108208      5.799387
  H      -1.432813     -6.057783      4.483128
  H      -3.885049     -7.896803      4.561804
  H      -2.431460     -8.152093      3.557532
  H      -7.056198     -6.960249      3.070602
  H      -5.949062     -7.139693      4.418504
  H      -5.190375     -6.634230      1.498376
  H      -4.953456     -8.165228      2.380450
  H      -2.432791     -4.553596      0.573923
  H      -4.137386     -4.880722      0.856034
  H      -1.756704     -6.164981      2.291208
  H      -2.802947     -6.980746      1.091781
  C       1.576644     -1.821432      1.756533
  N       0.531229     -1.066912      2.442344
  C      -0.082864     -1.796611      3.549847
  C      -1.011287     -2.947823      3.142263
  C      -2.287673     -2.637757      2.314998
  C      -1.904316     -2.326817      0.847926
  C      -3.083500     -1.935206     -0.044666
  C      -3.849712     -0.745994      0.540783
  C      -4.226443     -1.011482      1.998424
  C      -2.996290     -1.371469      2.827814
  C     -10.176550     -6.468304      5.742151
  N      -8.770128     -6.798547      5.519401
  C      -7.847000     -5.781286      6.025313
  C      -7.830398     -4.471601      5.234773
  C      -7.373677     -4.472874      3.753276
  C      -8.443625     -5.112213      2.837969
  C      -8.056334     -5.129312      1.349287
  C      -7.236600     -3.889083      0.951032
  C      -7.629902     -2.710403      1.837204
  C      -7.276549     -2.981482      3.310349
  C      -4.004227     -0.582717      7.838895
  N      -3.309306     -1.575706      7.012096
  C      -2.518177     -2.545181      7.796362
  C      -2.130997     -3.766040      6.959828
  C      -3.125374     -4.985964      6.878498
  C      -2.547017     -6.104602      7.775130
  C      -2.581011     -5.745864      9.268296
  C      -3.988325     -5.330575      9.758247
  C      -5.008885     -5.464142      8.631110
  C      -4.576601     -4.679609      7.389495
  H       2.333748     -2.252745      2.444532
  H       2.089694     -1.166793      1.039828
  H       1.133458     -2.651825      1.187483
  H       0.928151     -0.198967      2.803682
  H       0.684327     -2.239411      4.225502
  H      -0.646515     -1.070401      4.155416
  H      -0.437894     -3.726067      2.610079
  H      -1.341790     -3.416760      4.081386
  H      -1.317271     -3.146898      0.406903
  H      -1.199161     -1.483918      0.920247
  H      -2.711540     -1.692270     -1.052053
  H      -3.774460     -2.785511     -0.167291
  H      -4.750678     -0.539167     -0.057326
  H      -3.216995      0.156879      0.486551
  H      -4.727429     -0.132896      2.434335
  H      -4.950045     -1.839400      2.040080
  H      -3.250265     -1.475123      3.890321
  H      -2.266950     -0.549375      2.757075
  H     -10.398029     -6.164616      6.786627
  H     -10.482016     -5.642603      5.083320
  H     -10.799940     -7.336908      5.491948
  H      -8.563428     -7.680642      5.990322
  H      -8.071784     -5.513373      7.082485
  H      -6.837913     -6.219041      6.030367
  H      -7.166401     -3.778828      5.778815
  H      -8.830135     -4.008878      5.266171
  H      -8.734049     -6.105525      3.202911
  H      -9.337968     -4.482858      2.969875
  H      -8.981648     -5.170114      0.753892
  H      -7.500373     -6.046425      1.100050
  H      -7.386412     -3.651454     -0.112495
  H      -6.161906     -4.089240      1.086288
  H      -8.712476     -2.530390      1.730465
  H      -7.134802     -1.784866      1.507865
  H      -6.270133     -2.607731      3.532105
  H      -7.949701     -2.399489      3.957722
  H      -4.756072     -1.094574      8.455864
  H      -4.521342      0.136985      7.190901
  H      -3.323103     -0.030174      8.510341
  H      -2.667082     -1.088679      6.378863
  H      -3.118414     -2.834312      8.670567
  H      -1.606998     -2.064924      8.197586
  H      -1.937084     -3.417243      5.936662
  H      -1.166148     -4.145506      7.327909
  H      -1.501387     -6.307349      7.501858
  H      -3.112312     -7.035669      7.610566
  H      -2.221348     -6.620833      9.828759
  H      -1.851552     -4.945861      9.468216
  H      -4.291988     -5.934455     10.625345
  H      -3.977483     -4.284805     10.106139
  H      -5.995966     -5.100353      8.955235
  H      -5.147347     -6.527539      8.375835
  H      -4.698291     -3.607147      7.590110
  H      -5.273563     -4.902448      6.576007
  N      -4.432989     -2.991735      4.952448
  H      -4.175109     -2.339321      5.787457
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190209444689
  N      -3.173156     -3.870930      2.450120
  C      -3.155875     -4.844241      1.347052
  C      -2.779489     -6.212962      1.878327
  N      -3.705662     -6.540994      2.975846
  C      -4.997624     -7.071446      2.489200
  C      -6.086776     -6.633814      3.446039
  N      -6.044115     -5.165905      3.607225
  Mo     -4.244440     -4.439477      4.028541
  N      -3.231359     -5.435065      5.434371
  C      -2.326936     -6.493014      4.969248
  C      -3.086824     -7.387856      4.009839
  H      -1.962628     -7.109979      5.798019
  H      -1.432158     -6.064636      4.478759
  H      -3.887920     -7.896360      4.564434
  H      -2.437780     -8.156905      3.555964
  H      -7.061159     -6.960476      3.068378
  H      -5.957427     -7.140154      4.418609
  H      -5.194207     -6.644215      1.496891
  H      -4.956647     -8.169906      2.386778
  H      -2.442632     -4.558562      0.568197
  H      -4.145347     -4.885358      0.859207
  H      -1.760540     -6.169777      2.287532
  H      -2.808766     -6.987380      1.091584
  C       1.581277     -1.812453      1.764278
  N       0.528137     -1.068442      2.449372
  C      -0.082157     -1.807087      3.553279
  C      -1.004769     -2.959495      3.136598
  C      -2.282938     -2.646450      2.314143
  C      -1.897970     -2.336749      0.847209
  C      -3.074092     -1.939707     -0.046432
  C      -3.833499     -0.745905      0.537398
  C      -4.215040     -1.010997      1.994216
  C      -2.987771     -1.376650      2.826210
  C     -10.178123     -6.467633      5.749656
  N      -8.771901     -6.797042      5.522610
  C      -7.848313     -5.779152      6.026032
  C      -7.831551     -4.469446      5.234697
  C      -7.375113     -4.470220      3.753089
  C      -8.447438     -5.106708      2.837881
  C      -8.062498     -5.122838      1.348557
  C      -7.243532     -3.882544      0.948488
  C      -7.631056     -2.704778      1.839561
  C      -7.271902     -2.978669      3.310432
  C      -4.031721     -0.591148      7.856314
  N      -3.328346     -1.569864      7.019761
  C      -2.527685     -2.539596      7.794829
  C      -2.138140     -3.753830      6.949847
  C      -3.122737     -4.982212      6.872648
  C      -2.533556     -6.093938      7.771817
  C      -2.566821     -5.729975      9.263418
  C      -3.978591     -5.331837      9.755984
  C      -4.999377     -5.470744      8.629455
  C      -4.574917     -4.684590      7.386199
  H       2.343398     -2.234640      2.452287
  H       2.086843     -1.153850      1.045954
  H       1.145856     -2.648192      1.197139
  H       0.915891     -0.197274      2.812760
  H       0.687597     -2.250190      4.225394
  H      -0.650508     -1.088452      4.163445
  H      -0.425147     -3.725998      2.594314
  H      -1.325982     -3.443307      4.071773
  H      -1.314075     -3.158929      0.406432
  H      -1.190784     -1.495496      0.920489
  H      -2.699489     -1.698801     -1.053427
  H      -3.770273     -2.785528     -0.170240
  H      -4.731228     -0.533398     -0.063519
  H      -3.194970      0.152934      0.485881
  H      -4.714724     -0.131595      2.429290
  H      -4.940697     -1.837404      2.032150
  H      -3.246980     -1.481491      3.886948
  H      -2.254882     -0.557544      2.757807
  H     -10.396411     -6.162485      6.794253
  H     -10.487130     -5.643739      5.090380
  H     -10.800874     -7.337807      5.503429
  H      -8.563998     -7.677897      5.995513
  H      -8.072996     -5.509981      7.082849
  H      -6.839432     -6.217470      6.032014
  H      -7.165582     -3.777584      5.777215
  H      -8.830459     -4.005643      5.267160
  H      -8.739992     -6.100012      3.200336
  H      -9.339946     -4.475497      2.972432
  H      -8.989059     -5.163134      0.755086
  H      -7.507156     -6.039857      1.097934
  H      -7.397517     -3.643470     -0.113937
  H      -6.168356     -4.084120      1.078611
  H      -8.713708     -2.522764      1.738120
  H      -7.135400     -1.779285      1.510641
  H      -6.261852     -2.612685      3.527722
  H      -7.939005     -2.393263      3.960865
  H      -4.779126     -1.114823      8.468495
  H      -4.555060      0.130375      7.215420
  H      -3.355454     -0.039178      8.533117
  H      -2.691142     -1.071136      6.390831
  H      -3.121463     -2.835675      8.670909
  H      -1.616553     -2.056660      8.192770
  H      -1.958952     -3.399125      5.926050
  H      -1.166007     -4.125679      7.306308
  H      -1.487363     -6.290097      7.496059
  H      -3.093107     -7.029028      7.610923
  H      -2.192906     -6.596948      9.826818
  H      -1.848073     -4.918985      9.456912
  H      -4.276309     -5.944520     10.618920
  H      -3.978429     -4.288356     10.110285
  H      -5.987891     -5.112812      8.955792
  H      -5.132409     -6.534790      8.373774
  H      -4.703504     -3.612483      7.584370
  H      -5.271779     -4.914602      6.574595
  N      -4.434687     -2.995889      4.951591
  H      -4.184979     -2.338918      5.782649
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190262691587
  N      -3.172243     -3.871881      2.448895
  C      -3.154331     -4.844582      1.344987
  C      -2.780944     -6.212935      1.877407
  N      -3.709865     -6.538881      2.973286
  C      -5.000186     -7.071091      2.483631
  C      -6.090924     -6.634082      3.439348
  N      -6.048198     -5.166490      3.601891
  Mo     -4.249104     -4.437763      4.024482
  N      -3.233552     -5.430527      5.429263
  C      -2.332414     -6.492725      4.967337
  C      -3.093881     -7.387114      4.008365
  H      -1.970090     -7.108396      5.797908
  H      -1.435653     -6.069326      4.475863
  H      -3.897159     -7.892092      4.563183
  H      -2.447700     -8.158705      3.555081
  H      -7.064476     -6.960515      3.059403
  H      -5.962796     -7.141665      4.411305
  H      -5.195561     -6.645188      1.490605
  H      -4.957966     -8.169589      2.382998
  H      -2.440584     -4.559097      0.566459
  H      -4.143480     -4.883828      0.856178
  H      -1.762434     -6.171411      2.287919
  H      -2.810049     -6.988263      1.091543
  C       1.592210     -1.818409      1.765188
  N       0.540226     -1.084947      2.463446
  C      -0.064949     -1.839834      3.559237
  C      -0.990198     -2.984678      3.127591
  C      -2.274228     -2.653782      2.318039
  C      -1.897126     -2.334446      0.850981
  C      -3.078527     -1.929707     -0.032037
  C      -3.830374     -0.737017      0.562905
  C      -4.201545     -1.008981      2.021335
  C      -2.968893     -1.383229      2.842488
  C     -10.178856     -6.474570      5.750859
  N      -8.772647     -6.801837      5.519920
  C      -7.849140     -5.783680      6.023551
  C      -7.834442     -4.473684      5.232562
  C      -7.380561     -4.473624      3.750356
  C      -8.453079     -5.111621      2.837117
  C      -8.069991     -5.126723      1.347054
  C      -7.250637     -3.886398      0.946448
  C      -7.637928     -2.708464      1.836942
  C      -7.280508     -2.981565      3.308221
  C      -4.055138     -0.589847      7.858956
  N      -3.345812     -1.558572      7.015850
  C      -2.535022     -2.526093      7.784393
  C      -2.145093     -3.737154      6.934631
  C      -3.122245     -4.971950      6.865395
  C      -2.523279     -6.076821      7.767036
  C      -2.554113     -5.706936      9.256988
  C      -3.968210     -5.320679      9.752794
  C      -4.990972     -5.466314      8.628786
  C      -4.574360     -4.679831      7.382827
  H       2.358718     -2.245837      2.444963
  H       2.092560     -1.150870      1.051480
  H       1.155803     -2.648897      1.191170
  H       0.927774     -0.217694      2.836273
  H       0.708157     -2.293272      4.220220
  H      -0.631711     -1.131658      4.182836
  H      -0.413719     -3.739407      2.565881
  H      -1.303672     -3.488016      4.056175
  H      -1.318015     -3.154241      0.399846
  H      -1.188195     -1.494821      0.925892
  H      -2.710497     -1.684611     -1.040497
  H      -3.777671     -2.773253     -0.154652
  H      -4.731421     -0.518888     -0.030973
  H      -3.189590      0.160265      0.511570
  H      -4.696401     -0.131315      2.465050
  H      -4.928438     -1.835191      2.059439
  H      -3.223070     -1.492266      3.903881
  H      -2.232522     -0.567595      2.771895
  H     -10.394873     -6.170807      6.796305
  H     -10.491105     -5.650696      5.093066
  H     -10.800594     -7.345771      5.505642
  H      -8.563119     -7.682867      5.991821
  H      -8.074921     -5.514241      7.080147
  H      -6.840464     -6.222247      6.030883
  H      -7.167825     -3.781020      5.773503
  H      -8.833969     -4.011462      5.267776
  H      -8.745884     -6.105080      3.198846
  H      -9.345522     -4.480374      2.972988
  H      -8.997958     -5.164528      0.755490
  H      -7.516720     -6.044233      1.093829
  H      -7.404574     -3.648304     -0.116143
  H      -6.175045     -4.087347      1.076739
  H      -8.720343     -2.525434      1.735243
  H      -7.140759     -1.783699      1.508074
  H      -6.271905     -2.614151      3.528200
  H      -7.951958     -2.398708      3.956488
  H      -4.799138     -1.121544      8.468406
  H      -4.582858      0.132724      7.222901
  H      -3.381873     -0.038168      8.539033
  H      -2.714333     -1.051000      6.388311
  H      -3.121468     -2.825288      8.664120
  H      -1.623063     -2.039250      8.175281
  H      -1.979932     -3.380085      5.909321
  H      -1.166443     -4.101662      7.280691
  H      -1.477156     -6.268261      7.487643
  H      -3.078699     -7.015287      7.611666
  H      -2.169615     -6.567462      9.823091
  H      -1.842953     -4.887915      9.444159
  H      -4.259601     -5.937187     10.615149
  H      -3.975709     -4.277729     10.108363
  H      -5.980224     -5.112969      8.957868
  H      -5.119458     -6.531123      8.374258
  H      -4.707153     -3.608020      7.579928
  H      -5.272727     -4.914798      6.573883
  N      -4.439731     -2.992958      4.945721
  H      -4.195217     -2.331239      5.773453
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190336040725
  N      -3.172656     -3.876190      2.445890
  C      -3.160338     -4.850824      1.343013
  C      -2.789021     -6.220055      1.876284
  N      -3.715157     -6.541439      2.976705
  C      -5.007700     -7.073100      2.490279
  C      -6.095697     -6.631914      3.447512
  N      -6.048715     -5.163479      3.607022
  Mo     -4.244771     -4.440934      4.024506
  N      -3.224179     -5.430369      5.425841
  C      -2.327758     -6.497174      4.964364
  C      -3.096958     -7.391314      4.010305
  H      -1.962992     -7.110754      5.795238
  H      -1.431646     -6.079736      4.466701
  H      -3.899788     -7.892131      4.569589
  H      -2.456463     -8.165809      3.554231
  H      -7.070740     -6.956717      3.070026
  H      -5.965220     -7.138493      4.419687
  H      -5.204658     -6.648443      1.497060
  H      -4.966562     -8.171814      2.392622
  H      -2.448392     -4.567912      0.561722
  H      -4.151253     -4.888830      0.857357
  H      -1.768024     -6.182762      2.280919
  H      -2.824593     -6.996544      1.091742
  C       1.595162     -1.802738      1.781660
  N       0.533591     -1.078302      2.475246
  C      -0.072713     -1.840089      3.565168
  C      -0.989490     -2.988399      3.124289
  C      -2.271734     -2.659322      2.312244
  C      -1.892570     -2.348337      0.843757
  C      -3.072242     -1.944319     -0.042759
  C      -3.820595     -0.745884      0.545191
  C      -4.195213     -1.011383      2.003834
  C      -2.965309     -1.385201      2.829775
  C     -10.188361     -6.461541      5.749819
  N      -8.783000     -6.792111      5.518030
  C      -7.856119     -5.778089      6.023911
  C      -7.834995     -4.467154      5.234649
  C      -7.379523     -4.467875      3.753165
  C      -8.451773     -5.103215      2.838966
  C      -8.067530     -5.120765      1.349412
  C      -7.248545     -3.880325      0.947800
  C      -7.633971     -2.702947      1.839586
  C      -7.273169     -2.975741      3.310092
  C      -4.080797     -0.600145      7.878698
  N      -3.364553     -1.555568      7.026342
  C      -2.542567     -2.521505      7.786490
  C      -2.148383     -3.726157      6.928654
  C      -3.113276     -4.970479      6.861990
  C      -2.501975     -6.068823      7.763726
  C      -2.535441     -5.697298      9.252815
  C      -3.955495     -5.335358      9.750419
  C      -4.976593     -5.485738      8.625058
  C      -4.567112     -4.690167      7.382351
  H       2.361880     -2.223759      2.465174
  H       2.093377     -1.130963      1.070395
  H       1.168031     -2.636444      1.205339
  H       0.912407     -0.208890      2.851884
  H       0.699816     -2.291034      4.228458
  H      -0.648446     -1.138086      4.187385
  H      -0.407123     -3.735976      2.559202
  H      -1.303004     -3.497530      4.048166
  H      -1.315924     -3.172327      0.396859
  H      -1.181423     -1.510222      0.914582
  H      -2.702302     -1.706245     -1.052217
  H      -3.774486     -2.785945     -0.160374
  H      -4.719257     -0.526249     -0.051703
  H      -3.175673      0.148424      0.491696
  H      -4.690493     -0.132271      2.444116
  H      -4.922408     -1.837266      2.042880
  H      -3.226514     -1.489610      3.889964
  H      -2.226545     -0.572094      2.757385
  H     -10.402875     -6.157721      6.795598
  H     -10.499545     -5.636889      5.092373
  H     -10.811977     -7.331557      5.505001
  H      -8.575974     -7.674568      5.988502
  H      -8.084241     -5.507748      7.079911
  H      -6.849969     -6.222070      6.034037
  H      -7.165977     -3.777770      5.777200
  H      -8.833149     -4.001763      5.270266
  H      -8.750793     -6.095217      3.199872
  H      -9.341790     -4.467788      2.972944
  H      -8.995751     -5.158955      0.758122
  H      -7.514453     -6.038534      1.096918
  H      -7.404758     -3.641889     -0.114392
  H      -6.172397     -4.081461      1.075024
  H      -8.716691     -2.519839      1.741557
  H      -7.136910     -1.778309      1.510038
  H      -6.260920     -2.615766      3.524430
  H      -7.938953     -2.387062      3.959005
  H      -4.823503     -1.141795      8.481168
  H      -4.610415      0.127196      7.249735
  H      -3.411616     -0.052738      8.566464
  H      -2.739025     -1.036002      6.402351
  H      -3.122366     -2.827724      8.668033
  H      -1.631169     -2.029991      8.172556
  H      -1.997660     -3.362685      5.903655
  H      -1.162623     -4.081426      7.264086
  H      -1.454638     -6.250057      7.481923
  H      -3.048831     -7.012741      7.610675
  H      -2.134486     -6.549352      9.820298
  H      -1.838928     -4.865057      9.436580
  H      -4.239044     -5.963639     10.606877
  H      -3.977785     -4.295565     10.114509
  H      -5.968815     -5.142753      8.956123
  H      -5.095750     -6.550475      8.365150
  H      -4.706144     -3.620266      7.585624
  H      -5.265144     -4.925847      6.573316
  N      -4.435677     -2.998587      4.949272
  H      -4.209428     -2.332681      5.776802
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190382343881
  N      -3.172625     -3.881576      2.444425
  C      -3.158874     -4.858000      1.343251
  C      -2.791063     -6.227472      1.879745
  N      -3.719123     -6.545182      2.979683
  C      -5.012563     -7.074989      2.492644
  C      -6.099994     -6.632028      3.448825
  N      -6.050254     -5.164056      3.607317
  Mo     -4.245342     -4.443274      4.023087
  N      -3.223668     -5.429493      5.425338
  C      -2.330798     -6.500842      4.966282
  C      -3.103807     -7.394804      4.015201
  H      -1.967368     -7.113670      5.798269
  H      -1.433904     -6.087685      4.466779
  H      -3.908244     -7.892184      4.575087
  H      -2.465225     -8.172170      3.561125
  H      -7.075607     -6.954744      3.070979
  H      -5.970140     -7.138636      4.421113
  H      -5.207813     -6.648771      1.499675
  H      -4.973236     -8.173753      2.394553
  H      -2.444151     -4.578465      0.563202
  H      -4.148571     -4.896519      0.855128
  H      -1.770224     -6.192211      2.284755
  H      -2.827948     -7.004850      1.096039
  C       1.587910     -1.793505      1.775924
  N       0.526579     -1.078511      2.479982
  C      -0.072142     -1.850576      3.566682
  C      -0.986333     -2.998996      3.120446
  C      -2.270110     -2.666105      2.311686
  C      -1.893411     -2.350846      0.843215
  C      -3.075743     -1.946529     -0.039907
  C      -3.823776     -0.749483      0.552145
  C      -4.193575     -1.017231      2.011338
  C      -2.961511     -1.393088      2.833458
  C     -10.191892     -6.460432      5.741616
  N      -8.786145     -6.790732      5.512647
  C      -7.859964     -5.776902      6.020488
  C      -7.837928     -4.465763      5.231779
  C      -7.380128     -4.466366      3.750977
  C      -8.450480     -5.098121      2.832807
  C      -8.061622     -5.114128      1.344270
  C      -7.238286     -3.874817      0.947670
  C      -7.624562     -2.697884      1.838831
  C      -7.270537     -2.973486      3.310669
  C      -4.090823     -0.601854      7.887422
  N      -3.373848     -1.551959      7.029740
  C      -2.545472     -2.516662      7.784620
  C      -2.150588     -3.718433      6.922180
  C      -3.110204     -4.966631      6.861293
  C      -2.491665     -6.060481      7.762906
  C      -2.523383     -5.685798      9.251085
  C      -3.945075     -5.335188      9.751894
  C      -4.967557     -5.489772      8.628039
  C      -4.563846     -4.690636      7.385711
  H       2.359352     -2.216534      2.452905
  H       2.080169     -1.114101      1.067729
  H       1.161816     -2.624567      1.195044
  H       0.903986     -0.210631      2.861619
  H       0.704386     -2.303602      4.224099
  H      -0.647950     -1.154948      4.195948
  H      -0.403688     -3.740995      2.548208
  H      -1.297374     -3.515753      4.041007
  H      -1.316421     -3.173069      0.393350
  H      -1.182857     -1.512262      0.914596
  H      -2.708776     -1.707204     -1.050067
  H      -3.777183     -2.789119     -0.155597
  H      -4.724819     -0.529379     -0.041002
  H      -3.179569      0.145338      0.497386
  H      -4.686644     -0.138547      2.455303
  H      -4.921748     -1.842234      2.051489
  H      -3.220258     -1.498404      3.894316
  H      -2.222382     -0.580380      2.760374
  H     -10.408384     -6.156984      6.787153
  H     -10.501689     -5.635468      5.083832
  H     -10.815124     -7.330267      5.495169
  H      -8.579666     -7.673854      5.981976
  H      -8.089728     -5.506933      7.076281
  H      -6.853841     -6.220903      6.031373
  H      -7.170419     -3.776566      5.776512
  H      -8.836511     -4.000885      5.266020
  H      -8.752996     -6.089952      3.191759
  H      -9.339732     -4.460933      2.964139
  H      -8.988101     -5.149011      0.750041
  H      -7.510055     -6.032749      1.091591
  H      -7.390511     -3.634137     -0.114723
  H      -6.162994     -4.078461      1.077906
  H      -8.706489     -2.512046      1.736928
  H      -7.123898     -1.774175      1.512090
  H      -6.258528     -2.614711      3.528654
  H      -7.937641     -2.384293      3.957743
  H      -4.831156     -1.148047      8.488882
  H      -4.623179      0.127042      7.262599
  H      -3.421773     -0.055755      8.576477
  H      -2.752299     -1.027505      6.406023
  H      -3.121688     -2.826908      8.667122
  H      -1.634413     -2.022838      8.168477
  H      -2.008777     -3.352589      5.896795
  H      -1.161005     -4.069930      7.250392
  H      -1.444415     -6.237355      7.477771
  H      -3.034613     -7.007401      7.614460
  H      -2.113157     -6.532712      9.819653
  H      -1.833920     -4.846663      9.430369
  H      -4.222411     -5.967408     10.607493
  H      -3.973782     -4.296276     10.118265
  H      -5.960857     -5.152090      8.961248
  H      -5.081705     -6.554932      8.367471
  H      -4.704505     -3.621521      7.592291
  H      -5.263651     -4.926011      6.578002
  N      -4.436147     -3.000697      4.947054
  H      -4.219448     -2.330686      5.773680
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190420023827
  N      -3.171909     -3.885695      2.442383
  C      -3.155473     -4.863238      1.342859
  C      -2.791741     -6.233172      1.881997
  N      -3.722544     -6.547767      2.980539
  C      -5.016601     -7.074820      2.491607
  C      -6.103093     -6.631535      3.447123
  N      -6.051289     -5.164395      3.605884
  Mo     -4.245455     -4.445016      4.020280
  N      -3.222810     -5.428914      5.422795
  C      -2.334689     -6.505325      4.966665
  C      -3.111472     -7.397824      4.017939
  H      -1.974086     -7.117740      5.800265
  H      -1.436470     -6.096295      4.466497
  H      -3.918222     -7.891638      4.577462
  H      -2.474838     -8.178146      3.565868
  H      -7.079547     -6.952055      3.069654
  H      -5.973628     -7.138539      4.419286
  H      -5.209577     -6.645076      1.499583
  H      -4.978853     -8.173411      2.390844
  H      -2.435999     -4.586719      0.565918
  H      -4.142813     -4.901425      0.850145
  H      -1.771639     -6.200106      2.288783
  H      -2.829477     -7.010815      1.098573
  C       1.585443     -1.786025      1.775531
  N       0.524253     -1.080040      2.489246
  C      -0.070169     -1.862901      3.570318
  C      -0.982557     -3.009797      3.116557
  C      -2.267001     -2.672046      2.309876
  C      -1.893515     -2.354629      0.841042
  C      -3.078197     -1.948365     -0.038145
  C      -3.823644     -0.751339      0.558266
  C      -4.188019     -1.019612      2.018362
  C      -2.953886     -1.398916      2.835742
  C     -10.192263     -6.457991      5.738132
  N      -8.786621     -6.789427      5.511412
  C      -7.860073     -5.776181      6.020130
  C      -7.837909     -4.465243      5.231527
  C      -7.380920     -4.465603      3.750319
  C      -8.450690     -5.095533      2.830599
  C      -8.059602     -5.110741      1.342574
  C      -7.234066     -3.872176      0.948958
  C      -7.622126     -2.695224      1.838786
  C      -7.272699     -2.972280      3.311998
  C      -4.103186     -0.603960      7.895332
  N      -3.387007     -1.549091      7.031395
  C      -2.550299     -2.511394      7.780182
  C      -2.154491     -3.710001      6.912972
  C      -3.107960     -4.962497      6.858810
  C      -2.482263     -6.051074      7.760683
  C      -2.513452     -5.672729      9.247888
  C      -3.937497     -5.334719      9.750711
  C      -4.960204     -5.494169      8.627387
  C      -4.561410     -4.690910      7.386338
  H       2.358776     -2.215023      2.446624
  H       2.075343     -1.097939      1.074028
  H       1.160314     -2.611653      1.186240
  H       0.901492     -0.215546      2.878752
  H       0.708251     -2.319325      4.223350
  H      -0.645924     -1.173266      4.206276
  H      -0.400307     -3.747942      2.538824
  H      -1.294076     -3.532655      4.033093
  H      -1.318136     -3.176873      0.388765
  H      -1.181754     -1.517070      0.911840
  H      -2.714759     -1.708964     -1.049464
  H      -3.779960     -2.791133     -0.151147
  H      -4.727311     -0.529730     -0.030396
  H      -3.179027      0.143101      0.501101
  H      -4.676567     -0.139835      2.465642
  H      -4.918757     -1.841857      2.061417
  H      -3.208000     -1.503772      3.897926
  H      -2.213263     -0.587677      2.761130
  H     -10.409940     -6.153929      6.783330
  H     -10.500073     -5.632703      5.079712
  H     -10.816351     -7.326963      5.490769
  H      -8.580796     -7.673500      5.979079
  H      -8.089190     -5.506700      7.076221
  H      -6.853925     -6.220114      6.029873
  H      -7.171022     -3.776017      5.777004
  H      -8.836727     -4.000512      5.265975
  H      -8.754063     -6.087389      3.189271
  H      -9.340105     -4.458237      2.960371
  H      -8.984945     -5.144266      0.746537
  H      -7.508467     -6.029770      1.090033
  H      -7.383293     -3.630656     -0.113847
  H      -6.159584     -4.076859      1.081854
  H      -8.703647     -2.508489      1.733377
  H      -7.120065     -1.771738      1.513594
  H      -6.262196     -2.610640      3.533101
  H      -7.942314     -2.384857      3.958024
  H      -4.839955     -1.154528      8.497360
  H      -4.639654      0.125961      7.275203
  H      -3.433118     -0.058625      8.584113
  H      -2.770897     -1.020022      6.406085
  H      -3.121377     -2.826361      8.664416
  H      -1.639887     -2.014254      8.161352
  H      -2.021958     -3.341478      5.887456
  H      -1.160898     -4.057720      7.233314
  H      -1.434964     -6.223346      7.472426
  H      -3.020672     -7.001395      7.617668
  H      -2.093382     -6.513747      9.818042
  H      -1.832069     -4.826018      9.422818
  H      -4.208574     -5.970899     10.605411
  H      -3.973703     -4.296783     10.119449
  H      -5.955229     -5.162513      8.961572
  H      -5.068404     -6.559790      8.366244
  H      -4.703159     -3.622562      7.596796
  H      -5.262417     -4.924427      6.579170
  N      -4.437071     -3.003252      4.945248
  H      -4.233817     -2.328751      5.771489
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190435406824
  N      -3.169575     -3.889211      2.441393
  C      -3.150900     -4.867666      1.342949
  C      -2.790199     -6.237816      1.883630
  N      -3.723245     -6.550680      2.980962
  C      -5.017683     -7.075594      2.490381
  C      -6.104576     -6.631579      3.445149
  N      -6.051359     -5.164439      3.604806
  Mo     -4.244263     -4.447536      4.018275
  N      -3.221480     -5.430484      5.421765
  C      -2.336519     -6.510098      4.967705
  C      -3.114974     -7.401247      4.019454
  H      -1.978562     -7.122605      5.802403
  H      -1.436811     -6.103784      4.467982
  H      -3.923254     -7.892829      4.578672
  H      -2.479668     -8.183394      3.568513
  H      -7.081253     -6.950861      3.067281
  H      -5.976781     -7.139003      4.417327
  H      -5.208797     -6.644327      1.498640
  H      -4.980970     -8.174072      2.388047
  H      -2.428141     -4.592780      0.568469
  H      -4.136470     -4.905199      0.846748
  H      -1.770932     -6.205851      2.292520
  H      -2.827800     -7.015605      1.100406
  C       1.583519     -1.779760      1.775263
  N       0.521700     -1.077482      2.491712
  C      -0.070635     -1.864032      3.571307
  C      -0.980931     -3.011440      3.115391
  C      -2.265900     -2.674661      2.308890
  C      -1.893513     -2.355910      0.840296
  C      -3.079439     -1.952325     -0.038139
  C      -3.826668     -0.756765      0.558927
  C      -4.189684     -1.025324      2.019247
  C      -2.954633     -1.403034      2.835855
  C     -10.194902     -6.448637      5.736216
  N      -8.789807     -6.783469      5.511634
  C      -7.861772     -5.771795      6.020401
  C      -7.836839     -4.461575      5.230725
  C      -7.380062     -4.463480      3.749495
  C      -8.451001     -5.092061      2.829821
  C      -8.059096     -5.108560      1.342008
  C      -7.231312     -3.871665      0.948289
  C      -7.618423     -2.693441      1.837106
  C      -7.270753     -2.970609      3.310866
  C      -4.109804     -0.605042      7.903958
  N      -3.394151     -1.546159      7.035047
  C      -2.554108     -2.509204      7.779205
  C      -2.157767     -3.705384      6.908507
  C      -3.106485     -4.961763      6.857556
  C      -2.474689     -6.046548      7.759334
  C      -2.505885     -5.666318      9.246098
  C      -3.932049     -5.338930      9.750393
  C      -4.954445     -5.502270      8.627157
  C      -4.560136     -4.695590      7.387128
  H       2.357610     -2.210256      2.444514
  H       2.072386     -1.088465      1.076197
  H       1.159527     -2.603907      1.183087
  H       0.898213     -0.213727      2.883626
  H       0.708759     -2.320434      4.223212
  H      -0.646785     -1.176658      4.209425
  H      -0.397298     -3.747990      2.536994
  H      -1.292566     -3.536539      4.030617
  H      -1.316083     -3.176607      0.387890
  H      -1.183909     -1.516512      0.911362
  H      -2.717470     -1.712465     -1.049845
  H      -3.779270     -2.796865     -0.150314
  H      -4.731363     -0.536936     -0.028858
  H      -3.183885      0.138898      0.500897
  H      -4.678509     -0.145751      2.466692
  H      -4.919934     -1.847885      2.063250
  H      -3.207108     -1.508777      3.898316
  H      -2.215464     -0.590370      2.761775
  H     -10.413247     -6.142678      6.780721
  H     -10.499935     -5.623419      5.076422
  H     -10.820860     -7.316314      5.489089
  H      -8.586273     -7.667915      5.979521
  H      -8.090359     -5.501623      7.076373
  H      -6.856156     -6.217025      6.030247
  H      -7.168836     -3.773179      5.775771
  H      -8.834638     -3.994644      5.264472
  H      -8.755324     -6.083358      3.189205
  H      -9.339838     -4.453928      2.958829
  H      -8.983887     -5.141355      0.745136
  H      -7.508959     -6.028545      1.090694
  H      -7.379103     -3.630522     -0.114806
  H      -6.157390     -4.078122      1.082398
  H      -8.699577     -2.505325      1.730183
  H      -7.115236     -1.770624      1.511921
  H      -6.260755     -2.608190      3.533412
  H      -7.940930     -2.383310      3.956396
  H      -4.844881     -1.158768      8.505133
  H      -4.648283      0.126558      7.287559
  H      -3.439192     -0.061482      8.593585
  H      -2.780121     -1.013860      6.410466
  H      -3.122626     -2.827582      8.663829
  H      -1.644034     -2.011344      8.160278
  H      -2.030485     -3.335004      5.883098
  H      -1.161694     -4.050420      7.224112
  H      -1.427223     -6.214706      7.469160
  H      -3.008996     -6.999588      7.619370
  H      -2.077927     -6.502829      9.816955
  H      -1.831115     -4.813799      9.418305
  H      -4.198338     -5.979017     10.603673
  H      -3.974681     -4.302258     10.121949
  H      -5.951070     -5.176096      8.962013
  H      -5.057364     -6.568220      8.365269
  H      -4.704713     -3.628055      7.599795
  H      -5.261373     -4.929155      6.580242
  N      -4.434726     -3.007649      4.945834
  H      -4.238644     -2.330804      5.771178
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661755-sLhM/orca E -5823.190448157567
  N      -3.169238     -3.888421      2.439928
  C      -3.147498     -4.867421      1.342153
  C      -2.787841     -6.237143      1.883920
  N      -3.723271     -6.549821      2.979290
  C      -5.016984     -7.073857      2.486388
  C      -6.104969     -6.631308      3.440524
  N      -6.052562     -5.164279      3.602246
  Mo     -4.245569     -4.446944      4.015565
  N      -3.223820     -5.429713      5.420888
  C      -2.340403     -6.510873      4.968827
  C      -3.117752     -7.400626      4.018816
  H      -1.986131     -7.124403      5.804384
  H      -1.438508     -6.105683      4.471921
  H      -3.927554     -7.891454      4.576511
  H      -2.482285     -8.183461      3.569249
  H      -7.081197     -6.950789      3.061651
  H      -5.978864     -7.139551      4.412493
  H      -5.207014     -6.641312      1.494979
  H      -4.979967     -8.172120      2.381955
  H      -2.422373     -4.592568      0.569914
  H      -4.131481     -4.905011      0.842887
  H      -1.769885     -6.204178      2.296022
  H      -2.823306     -7.015256      1.101014
  C       1.585253     -1.788078      1.771836
  N       0.526176     -1.083925      2.490397
  C      -0.066587     -1.870314      3.570146
  C      -0.979425     -3.014724      3.113489
  C      -2.264223     -2.674722      2.308116
  C      -1.892682     -2.354288      0.839857
  C      -3.078748     -1.948106     -0.036744
  C      -3.822943     -0.751981      0.562569
  C      -4.184839     -1.020672      2.023263
  C      -2.949867     -1.402347      2.837818
  C     -10.190007     -6.455303      5.739787
  N      -8.784928     -6.788396      5.512644
  C      -7.857517     -5.776030      6.020667
  C      -7.835940     -4.464911      5.232186
  C      -7.381335     -4.464230      3.750303
  C      -8.453598     -5.092523      2.831148
  C      -8.062997     -5.107432      1.342898
  C      -7.233013     -3.872007      0.949980
  C      -7.619142     -2.693107      1.838987
  C      -7.274301     -2.971251      3.313323
  C      -4.115379     -0.604439      7.905529
  N      -3.400229     -1.544280      7.034757
  C      -2.557965     -2.506555      7.777083
  C      -2.161309     -3.701789      6.905515
  C      -3.108936     -4.959113      6.856202
  C      -2.475425     -6.042150      7.758731
  C      -2.506301     -5.660150      9.245186
  C      -3.933134     -5.335063      9.749610
  C      -4.955328     -5.500419      8.626455
  C      -4.562268     -4.693692      7.386282
  H       2.358310     -2.222883      2.439504
  H       2.076110     -1.096677      1.074291
  H       1.158405     -2.609460      1.177856
  H       0.905775     -0.221852      2.883098
  H       0.712462     -2.329067      4.220759
  H      -0.640087     -1.182312      4.210105
  H      -0.397241     -3.752221      2.534862
  H      -1.293227     -3.540542      4.027938
  H      -1.316263     -3.174736      0.385921
  H      -1.182379     -1.515514      0.911879
  H      -2.717903     -1.707503     -1.048693
  H      -3.779662     -2.791656     -0.149422
  H      -4.728106     -0.530365     -0.023875
  H      -3.178880      0.142669      0.504272
  H      -4.670275     -0.139604      2.471394
  H      -4.917627     -1.840743      2.067728
  H      -3.199811     -1.508937      3.900686
  H      -2.209017     -0.591029      2.764487
  H     -10.407203     -6.150246      6.784772
  H     -10.497030     -5.629963      5.081105
  H     -10.815508     -7.323406      5.493025
  H      -8.579640     -7.673137      5.979176
  H      -8.083645     -5.507875      7.077599
  H      -6.850826     -6.219094      6.027433
  H      -7.168009     -3.775996      5.776534
  H      -8.834091     -3.999050      5.267532
  H      -8.755860     -6.084511      3.190070
  H      -9.342845     -4.455536      2.962081
  H      -8.988131     -5.137921      0.746465
  H      -7.514627     -6.028143      1.090241
  H      -7.379122     -3.630496     -0.113203
  H      -6.159778     -4.080648      1.085643
  H      -8.699811     -2.503343      1.729961
  H      -7.114473     -1.770799      1.514781
  H      -6.266460     -2.605493      3.540542
  H      -7.948456     -2.387574      3.958004
  H      -4.848261     -1.159477      8.508081
  H      -4.656586      0.126263      7.290429
  H      -3.444183     -0.059828      8.593727
  H      -2.787959     -1.011291      6.409175
  H      -3.124836     -2.826511      8.662228
  H      -1.648320     -2.007861      8.158242
  H      -2.035537     -3.331203      5.880073
  H      -1.164525     -4.046275      7.219541
  H      -1.428078     -6.210036      7.467989
  H      -3.008879     -6.995926      7.620859
  H      -2.076215     -6.495057      9.816749
  H      -1.833114     -4.806134      9.415924
  H      -4.198099     -5.975485     10.603049
  H      -3.977414     -4.298544     10.121309
  H      -5.952536     -5.175704      8.961065
  H      -5.056594     -6.566710      8.365417
  H      -4.706996     -3.626132      7.598952
  H      -5.263674     -4.926920      6.579519
  N      -4.437548     -3.008418      4.944547
  H      -4.246139     -2.330187      5.768820
