113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5931.917373901751
  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      -5.847475     -2.991702      5.333238
  H      -4.618461     -1.984020      4.982275
  H      -4.467205     -3.061278      6.192941
  N      -5.536882     -3.125559      3.000634
  N      -6.527178     -2.292946      2.415425
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5932.553990334535
  N      -3.631021     -3.718730      1.933537
  C      -3.509526     -4.832417      1.033299
  C      -2.845380     -6.034514      1.723877
  N      -3.559361     -6.300613      2.965884
  C      -4.814883     -7.009615      2.712016
  C      -5.821803     -6.616734      3.794962
  N      -5.882771     -5.177170      3.868794
  Mo     -4.047800     -4.368655      3.876836
  N      -2.945319     -5.186972      5.396486
  C      -1.973646     -6.070081      4.813727
  C      -2.726223     -7.048346      3.906318
  H      -1.405549     -6.654873      5.544940
  H      -1.224308     -5.519757      4.212374
  H      -3.378398     -7.642763      4.550692
  H      -2.040464     -7.727032      3.378182
  H      -6.781957     -7.090713      3.573905
  H      -5.466691     -7.032422      4.757106
  H      -5.211819     -6.680170      1.751573
  H      -4.654829     -8.097189      2.674424
  H      -2.941972     -4.609071      0.125522
  H      -4.516657     -5.130204      0.707066
  H      -1.813367     -5.768506      1.970996
  H      -2.831442     -6.920699      1.068288
  C       1.214947     -1.762316      2.703579
  N      -0.056090     -1.086840      2.890292
  C      -0.969095     -1.790855      3.782075
  C      -1.695705     -2.958892      3.111920
  C      -2.612307     -2.681785      1.884388
  C      -1.719441     -2.584239      0.625448
  C      -2.442761     -2.148024     -0.649815
  C      -3.186738     -0.837149     -0.433664
  C      -4.123487     -0.990590      0.755728
  C      -3.322690     -1.316740      2.011454
  C     -10.444101     -5.903704      6.118263
  N      -9.175723     -6.457781      5.685583
  C      -8.015552     -5.706479      6.143011
  C      -7.753789     -4.410543      5.369136
  C      -7.207985     -4.544427      3.911878
  C      -8.307617     -5.244663      3.080538
  C      -8.029270     -5.300284      1.579786
  C      -7.444234     -3.980200      1.066911
  C      -7.773726     -2.845730      2.027997
  C      -7.046481     -3.097195      3.349348
  C      -3.563312     -0.714794      8.508569
  N      -2.991268     -1.632029      7.534964
  C      -2.216798     -2.714433      8.140649
  C      -1.884288     -3.772953      7.087986
  C      -2.907765     -4.937167      6.826766
  C      -2.459977     -6.170319      7.651141
  C      -2.684941     -6.014436      9.154902
  C      -4.142536     -5.671970      9.501233
  C      -4.986801     -5.564184      8.235787
  C      -4.363595     -4.592595      7.237043
  H       1.741907     -1.960859      3.650573
  H       1.850498     -1.146654      2.068887
  H       1.044530     -2.713745      2.201435
  H       0.120366     -0.156757      3.258988
  H      -0.424316     -2.188144      4.661493
  H      -1.704340     -1.069615      4.148741
  H      -0.953670     -3.705706      2.816490
  H      -2.386871     -3.410826      3.860346
  H      -1.196891     -3.529812      0.450984
  H      -0.961944     -1.834554      0.861918
  H      -1.707096     -2.037924     -1.452429
  H      -3.165639     -2.903950     -0.963468
  H      -3.750183     -0.575027     -1.332233
  H      -2.471223     -0.034678     -0.234138
  H      -4.692649     -0.070205      0.910631
  H      -4.827526     -1.804328      0.569451
  H      -4.005024     -1.357243      2.860604
  H      -2.581266     -0.532549      2.171026
  H     -10.507616     -5.766932      7.210157
  H     -10.593104     -4.934579      5.643988
  H     -11.245829     -6.568292      5.799619
  H      -9.101169     -7.410564      6.029168
  H      -8.125625     -5.438799      7.211500
  H      -7.140640     -6.349037      6.051432
  H      -7.019816     -3.846827      5.951740
  H      -8.674394     -3.824384      5.338077
  H      -8.510426     -6.241349      3.467124
  H      -9.222846     -4.673529      3.244378
  H      -8.973148     -5.515705      1.070500
  H      -7.347630     -6.121236      1.352244
  H      -7.817782     -3.762393      0.063404
  H      -6.355532     -4.049442      1.019211
  H      -8.855536     -2.771927      2.172728
  H      -7.431883     -1.899865      1.606771
  H      -5.997323     -2.992493      3.181741
  H      -7.367161     -2.351098      4.081902
  H      -4.286877     -1.258784      9.117098
  H      -4.082085      0.083424      7.979446
  H      -2.814285     -0.268497      9.176677
  H      -2.373599     -1.110729      6.915330
  H      -2.810129     -3.137367      8.952084
  H      -1.282055     -2.332489      8.585928
  H      -1.752008     -3.253934      6.133982
  H      -0.921123     -4.223855      7.338458
  H      -1.393906     -6.358001      7.501475
  H      -3.002196     -7.045709      7.287963
  H      -2.394473     -6.951175      9.636961
  H      -2.013416     -5.241766      9.533102
  H      -4.567781     -6.433082     10.158807
  H      -4.187991     -4.721891     10.039394
  H      -5.987464     -5.210589      8.494987
  H      -5.100376     -6.550048      7.782093
  H      -4.425968     -3.591593      7.658341
  H      -4.936454     -4.622940      6.304806
  N      -4.829267     -2.932702      5.246406
  H      -5.843892     -2.977778      5.328953
  H      -4.611516     -1.973827      4.977949
  H      -4.466021     -3.048399      6.191092
  N      -5.521268     -3.121136      2.992832
  N      -6.564747     -2.267068      2.416505
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5932.910511868094
  N      -3.613154     -3.714788      1.921345
  C      -3.491669     -4.834307      1.025556
  C      -2.837596     -6.034234      1.723660
  N      -3.559643     -6.293297      2.966653
  C      -4.820893     -7.002035      2.712797
  C      -5.832426     -6.605394      3.793346
  N      -5.899249     -5.162577      3.863650
  Mo     -4.048844     -4.353711      3.870405
  N      -2.947449     -5.173714      5.398477
  C      -1.974631     -6.061684      4.817174
  C      -2.728187     -7.041197      3.912679
  H      -1.408605     -6.647057      5.551105
  H      -1.222294     -5.514526      4.215751
  H      -3.382898     -7.632789      4.558550
  H      -2.043176     -7.723594      3.386656
  H      -6.792527     -7.081272      3.571729
  H      -5.477670     -7.019935      4.757306
  H      -5.215649     -6.676123      1.749199
  H      -4.660970     -8.090540      2.680350
  H      -2.917876     -4.617261      0.119052
  H      -4.499488     -5.129582      0.694480
  H      -1.805091     -5.770595      1.974985
  H      -2.823580     -6.924862      1.072298
  C       1.242045     -1.756474      2.731513
  N      -0.031278     -1.079455      2.908264
  C      -0.956186     -1.786868      3.784496
  C      -1.681673     -2.951787      3.106261
  C      -2.590304     -2.680508      1.872239
  C      -1.693249     -2.594699      0.614800
  C      -2.417350     -2.167754     -0.664345
  C      -3.162450     -0.854920     -0.459691
  C      -4.098632     -0.997289      0.730566
  C      -3.300394     -1.313121      1.990383
  C     -10.460458     -5.940101      6.135586
  N      -9.182593     -6.475490      5.702246
  C      -8.033847     -5.698651      6.145423
  C      -7.789893     -4.403314      5.363432
  C      -7.243809     -4.533809      3.904827
  C      -8.334106     -5.246925      3.068499
  C      -8.059092     -5.298253      1.565242
  C      -7.493348     -3.968436      1.048824
  C      -7.835805     -2.830707      2.008084
  C      -7.100072     -3.073810      3.345941
  C      -3.579246     -0.729892      8.517054
  N      -2.995321     -1.642912      7.545799
  C      -2.208076     -2.717861      8.152034
  C      -1.875662     -3.767203      7.091689
  C      -2.898713     -4.933073      6.835939
  C      -2.440932     -6.173151      7.646679
  C      -2.649013     -6.032376      9.155503
  C      -4.104025     -5.696847      9.523685
  C      -4.963924     -5.580530      8.269341
  C      -4.354068     -4.599415      7.271225
  H       1.758235     -1.963737      3.684057
  H       1.887695     -1.137080      2.108339
  H       1.076779     -2.705231      2.219421
  H       0.140613     -0.151750      3.287154
  H      -0.421479     -2.189519      4.668694
  H      -1.693834     -1.064109      4.146222
  H      -0.940229     -3.703143      2.817123
  H      -2.378969     -3.398645      3.852366
  H      -1.171531     -3.543641      0.447704
  H      -0.933294     -1.844509      0.847440
  H      -1.681672     -2.064927     -1.469555
  H      -3.141512     -2.927368     -0.971023
  H      -3.728205     -0.601899     -1.360187
  H      -2.446188     -0.049130     -0.267847
  H      -4.669391     -0.075148      0.877197
  H      -4.802802     -1.813944      0.550623
  H      -3.986504     -1.347112      2.838483
  H      -2.557493     -0.527687      2.148305
  H     -10.521654     -5.791473      7.227403
  H     -10.631629     -4.978114      5.650862
  H     -11.252567     -6.623771      5.828702
  H      -9.086238     -7.423373      6.056641
  H      -8.144234     -5.423269      7.212892
  H      -7.148512     -6.329375      6.055481
  H      -7.061144     -3.829615      5.947054
  H      -8.717604     -3.825614      5.330293
  H      -8.523787     -6.246891      3.455876
  H      -9.257743     -4.686690      3.232573
  H      -9.001813     -5.526896      1.057173
  H      -7.366322     -6.111461      1.336822
  H      -7.871495     -3.756320      0.044499
  H      -6.401806     -4.023005      0.999489
  H      -8.923747     -2.767019      2.155981
  H      -7.496804     -1.873364      1.573878
  H      -6.055448     -2.961853      3.190451
  H      -7.430964     -2.328433      4.080545
  H      -4.299270     -1.283644      9.124305
  H      -4.107447      0.062623      7.985791
  H      -2.836773     -0.272721      9.187674
  H      -2.381432     -1.116590      6.923318
  H      -2.794497     -3.148871      8.966167
  H      -1.274594     -2.328585      8.596085
  H      -1.754775     -3.240555      6.139587
  H      -0.906574     -4.215720      7.329072
  H      -1.375251     -6.357318      7.483165
  H      -2.986103     -7.047520      7.281229
  H      -2.350421     -6.973642      9.626044
  H      -1.973500     -5.260915      9.533016
  H      -4.520107     -6.465370     10.180521
  H      -4.144891     -4.750661     10.071671
  H      -5.963397     -5.231206      8.543635
  H      -5.082151     -6.564076      7.806867
  H      -4.414817     -3.601089      7.703666
  H      -4.941262     -4.626359      6.349281
  N      -4.831313     -2.895664      5.231061
  H      -5.846131     -2.934080      5.310246
  H      -4.606660     -1.940182      4.952470
  H      -4.474343     -2.999659      6.178937
  N      -5.507783     -3.109166      2.977182
  N      -6.614182     -2.224738      2.398491
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.135038958086
  N      -3.592749     -3.710486      1.910574
  C      -3.473213     -4.835034      1.017255
  C      -2.830348     -6.034195      1.719964
  N      -3.559899     -6.287460      2.964583
  C      -4.827605     -6.995116      2.710902
  C      -5.842135     -6.596947      3.790691
  N      -5.914695     -5.151317      3.860264
  Mo     -4.047279     -4.340310      3.865223
  N      -2.947521     -5.163528      5.399446
  C      -1.974208     -6.057773      4.817823
  C      -2.729651     -7.037538      3.915467
  H      -1.410269     -6.644402      5.553593
  H      -1.218940     -5.513945      4.216142
  H      -3.387124     -7.626570      4.562481
  H      -2.046249     -7.723657      3.390352
  H      -6.802531     -7.074333      3.568550
  H      -5.486792     -7.012545      4.755324
  H      -5.220709     -6.671031      1.744777
  H      -4.668174     -8.084590      2.681783
  H      -2.893817     -4.623354      0.111871
  H      -4.482528     -5.126089      0.681565
  H      -1.796858     -5.774262      1.975200
  H      -2.817621     -6.928631      1.071816
  C       1.272576     -1.754819      2.753934
  N      -0.001859     -1.074621      2.922928
  C      -0.937327     -1.784366      3.786308
  C      -1.662858     -2.945529      3.100747
  C      -2.565035     -2.678799      1.861866
  C      -1.666262     -2.604534      0.604382
  C      -2.393927     -2.185474     -0.676831
  C      -3.139238     -0.870284     -0.481192
  C      -4.072169     -1.001650      0.712200
  C      -3.273836     -1.308666      1.973996
  C     -10.472406     -5.984726      6.150109
  N      -9.186689     -6.501704      5.712399
  C      -8.048051     -5.703678      6.146189
  C      -7.822477     -4.405515      5.362124
  C      -7.278283     -4.527540      3.902061
  C      -8.360474     -5.250431      3.060085
  C      -8.092686     -5.293189      1.553390
  C      -7.547273     -3.952375      1.036181
  C      -7.900554     -2.814667      1.997842
  C      -7.153022     -3.053285      3.352167
  C      -3.593277     -0.737271      8.517372
  N      -2.997704     -1.648658      7.550396
  C      -2.201889     -2.717512      8.160188
  C      -1.868172     -3.761407      7.095581
  C      -2.891432     -4.928110      6.843448
  C      -2.427795     -6.172660      7.645574
  C      -2.624790     -6.041159      9.157864
  C      -4.078519     -5.709597      9.540651
  C      -4.948991     -5.587837      8.293585
  C      -4.347424     -4.600912      7.295467
  H       1.779857     -1.970856      3.711001
  H       1.927852     -1.133079      2.140506
  H       1.110577     -2.701205      2.232907
  H       0.167058     -0.149185      3.310815
  H      -0.411543     -2.192701      4.674444
  H      -1.676404     -1.059604      4.144529
  H      -0.922765     -3.701885      2.816474
  H      -2.365793     -3.387896      3.845756
  H      -1.146300     -3.557193      0.443057
  H      -0.902594     -1.854512      0.832239
  H      -1.660088     -2.089993     -1.486450
  H      -3.120540     -2.948285     -0.975191
  H      -3.709676     -0.625573     -1.382189
  H      -2.421214     -0.061575     -0.298456
  H      -4.643943     -0.077603      0.852543
  H      -4.777494     -1.820795      0.539933
  H      -3.962171     -1.336647      2.822402
  H      -2.528362     -0.522600      2.129829
  H     -10.530983     -5.830562      7.242811
  H     -10.663712     -5.026836      5.660984
  H     -11.256506     -6.683433      5.851143
  H      -9.071049     -7.446718      6.071551
  H      -8.157827     -5.425973      7.214272
  H      -7.152793     -6.322698      6.054255
  H      -7.098531     -3.824206      5.948124
  H      -8.757283     -3.835957      5.330406
  H      -8.536498     -6.254830      3.445819
  H      -9.291960     -4.701259      3.228092
  H      -9.035385     -5.533525      1.048052
  H      -7.389467     -6.098083      1.319987
  H      -7.931699     -3.742358      0.032326
  H      -6.452988     -3.992571      0.982965
  H      -8.994695     -2.760992      2.151182
  H      -7.563051     -1.841522      1.553448
  H      -6.106503     -2.932524      3.205228
  H      -7.493060     -2.311637      4.091677
  H      -4.312642     -1.297706      9.122708
  H      -4.127669      0.050576      7.982155
  H      -2.857786     -0.270470      9.191857
  H      -2.385073     -1.119747      6.926220
  H      -2.785060     -3.153503      8.976114
  H      -1.270035     -2.322365      8.605170
  H      -1.753983     -3.229794      6.144634
  H      -0.894878     -4.208786      7.324839
  H      -1.362108     -6.354997      7.472897
  H      -2.975436     -7.046811      7.278600
  H      -2.320919     -6.985581      9.621368
  H      -1.945925     -5.270186      9.534836
  H      -4.488828     -6.482885     10.197783
  H      -4.116037     -4.765278     10.095000
  H      -5.948061     -5.240810      8.577671
  H      -5.071007     -6.570392      7.825353
  H      -4.406801     -3.603578      7.735175
  H      -4.945063     -4.625983      6.380832
  N      -4.828883     -2.862051      5.223363
  H      -5.844178     -2.894469      5.299580
  H      -4.597524     -1.909734      4.936927
  H      -4.476514     -2.956888      6.175059
  N      -5.489857     -3.097403      2.967244
  N      -6.661449     -2.181722      2.390838
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.281036070854
  N      -3.570565     -3.706469      1.897898
  C      -3.453815     -4.836825      1.007846
  C      -2.824434     -6.035221      1.715983
  N      -3.562449     -6.281353      2.962172
  C      -4.836745     -6.987659      2.708900
  C      -5.853598     -6.588145      3.787825
  N      -5.931776     -5.140103      3.856389
  Mo     -4.047309     -4.324988      3.859105
  N      -2.950399     -5.151556      5.400279
  C      -1.976604     -6.052741      4.818263
  C      -2.733810     -7.033275      3.918623
  H      -1.415173     -6.640421      5.556282
  H      -1.218165     -5.512659      4.216471
  H      -3.394347     -7.619241      4.566971
  H      -2.052356     -7.723613      3.394672
  H      -6.814303     -7.067244      3.565215
  H      -5.497686     -7.005102      4.753128
  H      -5.227749     -6.665616      1.739879
  H      -4.678020     -8.078165      2.683530
  H      -2.868042     -4.631684      0.103910
  H      -4.464913     -5.122499      0.666808
  H      -1.789914     -5.779826      1.975843
  H      -2.813441     -6.934248      1.072115
  C       1.304742     -1.752791      2.779855
  N       0.029213     -1.069222      2.939457
  C      -0.917978     -1.781479      3.788319
  C      -1.642600     -2.938590      3.094410
  C      -2.537285     -2.677318      1.849890
  C      -1.637106     -2.616190      0.592305
  C      -2.368928     -2.206115     -0.691142
  C      -3.114410     -0.888192     -0.505678
  C      -4.043476     -1.006739      0.691700
  C      -3.244473     -1.304049      1.955229
  C     -10.479758     -6.030860      6.165614
  N      -9.187450     -6.529761      5.721290
  C      -8.058387     -5.711509      6.145759
  C      -7.852705     -4.410018      5.360543
  C      -7.312673     -4.522541      3.898925
  C      -8.387095     -5.253861      3.051356
  C      -8.129062     -5.286092      1.540894
  C      -7.605320     -3.933547      1.024087
  C      -7.968246     -2.797689      1.990033
  C      -7.206895     -3.033616      3.360837
  C      -3.609941     -0.743639      8.519239
  N      -3.002920     -1.652792      7.555952
  C      -2.197686     -2.715318      8.168536
  C      -1.863477     -3.754015      7.099474
  C      -2.886380     -4.922115      6.851129
  C      -2.414928     -6.171031      7.643270
  C      -2.599194     -6.050245      9.159204
  C      -4.051504     -5.724962      9.558398
  C      -4.933701     -5.598073      8.319578
  C      -4.342854     -4.603789      7.321497
  H       1.801582     -1.978433      3.741963
  H       1.970840     -1.128736      2.177670
  H       1.146883     -2.696474      2.249086
  H       0.194185     -0.146387      3.337219
  H      -0.402709     -2.195790      4.681118
  H      -1.658954     -1.054692      4.142184
  H      -0.904023     -3.700673      2.816162
  H      -2.351714     -3.375483      3.838121
  H      -1.119310     -3.572967      0.437753
  H      -0.869192     -1.866470      0.814403
  H      -1.637488     -2.119243     -1.505806
  H      -3.098258     -2.972328     -0.979764
  H      -3.690386     -0.652918     -1.407076
  H      -2.394336     -0.076452     -0.333721
  H      -4.616267     -0.080631      0.825045
  H      -4.750335     -1.828409      0.528775
  H      -3.934907     -1.325297      2.804107
  H      -2.495983     -0.517516      2.108451
  H     -10.534540     -5.872301      7.259465
  H     -10.691130     -5.076621      5.673663
  H     -11.256664     -6.743366      5.874684
  H      -9.052868     -7.472044      6.083644
  H      -8.166025     -5.432477      7.214921
  H      -7.153378     -6.318509      6.050226
  H      -7.132903     -3.821343      5.948388
  H      -8.794621     -3.848539      5.332139
  H      -8.549005     -6.262974      3.434626
  H      -9.326128     -4.716057      3.225227
  H      -9.072292     -5.537912      1.039435
  H      -7.415604     -6.082018      1.300204
  H      -7.997112     -3.724085      0.021444
  H      -6.508427     -3.958848      0.965709
  H      -9.067748     -2.753800      2.150549
  H      -7.631423     -1.805652      1.537144
  H      -6.150633     -2.903231      3.219411
  H      -7.555485     -2.297924      4.106710
  H      -4.328194     -1.311186      9.122840
  H      -4.151266      0.039450      7.980697
  H      -2.881618     -0.266985      9.197517
  H      -2.392232     -1.121266      6.929504
  H      -2.776883     -3.156239      8.986826
  H      -1.267237     -2.314052      8.613737
  H      -1.757101     -3.217154      6.149774
  H      -0.885620     -4.200003      7.319538
  H      -1.349241     -6.350120      7.460135
  H      -2.964362     -7.045408      7.274617
  H      -2.288270     -6.997730      9.614574
  H      -1.917454     -5.279208      9.535544
  H      -4.454240     -6.504030     10.215742
  H      -4.086439     -4.782960     10.119851
  H      -5.932606     -5.254980      8.614465
  H      -5.058645     -6.579437      7.845150
  H      -4.401905     -3.607902      7.769242
  H      -4.952154     -4.627360      6.414950
  N      -4.826964     -2.822653      5.214369
  H      -5.842915     -2.848516      5.286890
  H      -4.587836     -1.874667      4.918287
  H      -4.479549     -2.906195      6.170409
  N      -5.470498     -3.084260      2.957722
  N      -6.708336     -2.137257      2.385629
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.380837727351
  N      -3.546256     -3.702632      1.885176
  C      -3.434098     -4.838354      0.997877
  C      -2.820446     -6.037085      1.710302
  N      -3.567050     -6.275918      2.957766
  C      -4.847766     -6.979997      2.705031
  C      -5.865223     -6.580599      3.784109
  N      -5.948586     -5.131006      3.853339
  Mo     -4.047492     -4.309872      3.853253
  N      -2.954335     -5.140773      5.399932
  C      -1.980823     -6.049522      4.816551
  C      -2.740180     -7.030399      3.919439
  H      -1.422067     -6.638453      5.556416
  H      -1.219290     -5.513385      4.214687
  H      -3.403964     -7.613232      4.568855
  H      -2.061375     -7.725000      3.396063
  H      -6.826299     -7.061209      3.561092
  H      -5.508230     -7.000467      4.749227
  H      -5.236666     -6.659004      1.733455
  H      -4.690092     -8.071499      2.682373
  H      -2.841813     -4.639950      0.095688
  H      -4.447319     -5.116786      0.651109
  H      -1.784749     -5.787726      1.975272
  H      -2.812267     -6.940653      1.070863
  C       1.338379     -1.753655      2.804154
  N       0.062649     -1.065777      2.954492
  C      -0.895925     -1.779566      3.790067
  C      -1.619521     -2.932450      3.088073
  C      -2.506778     -2.676143      1.838400
  C      -1.606758     -2.628486      0.579945
  C      -2.344150     -2.226858     -0.704758
  C      -3.089134     -0.905912     -0.528516
  C      -4.012735     -1.010826      0.674332
  C      -3.211360     -1.299365      1.938166
  C     -10.480640     -6.081476      6.178836
  N      -9.183693     -6.563278      5.724947
  C      -8.062641     -5.728676      6.143788
  C      -7.877731     -4.421632      5.361640
  C      -7.344342     -4.521142      3.898302
  C      -8.411777     -5.258150      3.045229
  C      -8.166720     -5.275743      1.531093
  C      -7.666283     -3.910296      1.018186
  C      -8.036842     -2.780052      1.992013
  C      -7.259344     -3.017006      3.376994
  C      -3.626354     -0.744216      8.517162
  N      -3.009411     -1.652138      7.557684
  C      -2.197011     -2.709431      8.173633
  C      -1.862156     -3.745777      7.102350
  C      -2.884584     -4.915155      6.856816
  C      -2.406415     -6.166497      7.641774
  C      -2.580848     -6.053028      9.160423
  C      -4.032550     -5.733637      9.572110
  C      -4.923725     -5.604347      8.339392
  C      -4.341994     -4.604331      7.340659
  H       1.825055     -1.988657      3.770933
  H       2.015368     -1.128524      2.212592
  H       1.183918     -2.694766      2.264511
  H       0.224200     -0.145486      3.361224
  H      -0.391366     -2.199580      4.687549
  H      -1.638476     -1.050507      4.139585
  H      -0.883090     -3.700842      2.815987
  H      -2.334767     -3.363589      3.830847
  H      -1.091973     -3.589582      0.431748
  H      -0.833784     -1.879694      0.795335
  H      -1.616419     -2.149191     -1.525452
  H      -3.076779     -2.995979     -0.982479
  H      -3.672068     -0.679978     -1.429358
  H      -2.366435     -0.091643     -0.368752
  H      -4.586006     -0.082562      0.801496
  H      -4.721900     -1.834450      0.522259
  H      -3.902743     -1.313944      2.788274
  H      -2.459115     -0.513105      2.088311
  H     -10.530834     -5.923342      7.274470
  H     -10.709889     -5.128478      5.688801
  H     -11.252117     -6.804199      5.893044
  H      -9.032743     -7.504503      6.085709
  H      -8.166653     -5.452294      7.215145
  H      -7.148702     -6.323778      6.041781
  H      -7.161449     -3.827178      5.951436
  H      -8.826602     -3.868206      5.339906
  H      -8.559051     -6.272678      3.423745
  H      -9.357763     -4.732342      3.228265
  H      -9.111171     -5.538054      1.034817
  H      -7.443519     -6.061469      1.279143
  H      -8.067108     -3.698443      0.018208
  H      -6.567318     -3.919859      0.952748
  H      -9.140074     -2.745732      2.162198
  H      -7.700710     -1.766757      1.534187
  H      -6.185823     -2.876292      3.238090
  H      -7.615297     -2.290862      4.131496
  H      -4.344643     -1.317003      9.119008
  H      -4.173009      0.035037      7.975335
  H      -2.904782     -0.259124      9.199372
  H      -2.399882     -1.119475      6.929188
  H      -2.773893     -3.153061      8.994143
  H      -1.267852     -2.303091      8.619430
  H      -1.761295     -3.205490      6.153270
  H      -0.880747     -4.190907      7.315890
  H      -1.340491     -6.342422      7.450612
  H      -2.956528     -7.041967      7.272122
  H      -2.263404     -7.002320      9.610230
  H      -1.897324     -5.281003      9.535970
  H      -4.428621     -6.517139     10.230453
  H      -4.066560     -4.792877     10.138520
  H      -5.923156     -5.265064      8.641980
  H      -5.050006     -6.585327      7.860876
  H      -4.401879     -3.609122      7.793992
  H      -4.960883     -4.627724      6.440321
  N      -4.823310     -2.783635      5.209555
  H      -5.839956     -2.803215      5.278317
  H      -4.576135     -1.840385      4.904300
  H      -4.479863     -2.856576      6.170251
  N      -5.448168     -3.071700      2.953127
  N      -6.753642     -2.092820      2.390031
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.452118287042
  N      -3.520215     -3.699389      1.871434
  C      -3.414123     -4.840359      0.987353
  C      -2.818634     -6.040201      1.704146
  N      -3.574374     -6.270699      2.952092
  C      -4.860719     -6.971954      2.699957
  C      -5.877316     -6.573506      3.779715
  N      -5.965553     -5.123340      3.850308
  Mo     -4.049269     -4.294182      3.846906
  N      -2.960941     -5.129928      5.398562
  C      -1.988374     -6.046296      4.813653
  C      -2.749815     -7.027467      3.919177
  H      -1.432616     -6.636295      5.555481
  H      -1.223726     -5.514294      4.211960
  H      -3.417089     -7.606861      4.569403
  H      -2.074078     -7.726392      3.396380
  H      -6.838584     -7.055718      3.556406
  H      -5.518972     -6.997131      4.744085
  H      -5.247214     -6.651742      1.725948
  H      -4.704187     -8.064353      2.679650
  H      -2.814791     -4.649561      0.087436
  H      -4.429447     -5.109904      0.634163
  H      -1.781867     -5.798211      1.975119
  H      -2.813997     -6.948636      1.070013
  C       1.371953     -1.755139      2.829299
  N       0.096417     -1.062948      2.969223
  C      -0.873593     -1.777773      3.791563
  C      -1.595042     -2.926777      3.081479
  C      -2.474240     -2.675662      1.826441
  C      -1.575221     -2.641830      0.566908
  C      -2.318688     -2.248836     -0.718678
  C      -3.063034     -0.924911     -0.551759
  C      -3.980318     -1.015203      0.657326
  C      -3.175618     -1.295276      1.920655
  C     -10.475441     -6.132480      6.190909
  N      -9.175794     -6.598846      5.725599
  C      -8.061137     -5.751173      6.140857
  C      -7.897343     -4.437671      5.363972
  C      -7.372713     -4.522322      3.898657
  C      -8.433724     -5.262766      3.040655
  C      -8.203892     -5.262529      1.523589
  C      -7.728093     -3.883576      1.018102
  C      -8.104568     -2.762533      2.002559
  C      -7.309568     -3.003482      3.398259
  C      -3.643505     -0.741381      8.514513
  N      -3.018597     -1.647979      7.557890
  C      -2.199995     -2.700848      8.176290
  C      -1.865090     -3.736487      7.103914
  C      -2.886522     -4.907400      6.860587
  C      -2.400835     -6.159891      7.639114
  C      -2.566191     -6.052420      9.159983
  C      -4.017603     -5.740170      9.582790
  C      -4.916791     -5.610431      8.355474
  C      -4.344860     -4.604726      7.355725
  H       1.847779     -1.999031      3.800779
  H       2.060006     -1.129651      2.248619
  H       1.221266     -2.693701      2.281392
  H       0.254054     -0.145148      3.384384
  H      -0.380612     -2.202741      4.694226
  H      -1.617991     -1.046563      4.135856
  H      -0.861094     -3.701906      2.816646
  H      -2.316549     -3.351465      3.823118
  H      -1.063911     -3.607193      0.425363
  H      -0.796913     -1.894324      0.774767
  H      -1.595493     -2.181011     -1.545745
  H      -3.054609     -3.020592     -0.984622
  H      -3.653666     -0.708786     -1.451466
  H      -2.337682     -0.108440     -0.405419
  H      -4.553823     -0.084881      0.778308
  H      -4.692130     -1.840359      0.517494
  H      -3.867123     -1.303200      2.772351
  H      -2.419396     -0.509819      2.067270
  H     -10.520184     -5.977550      7.288522
  H     -10.720339     -5.179301      5.705700
  H     -11.243158     -6.862506      5.908665
  H      -9.010987     -7.540053      6.081802
  H      -8.159972     -5.479649      7.214894
  H      -7.139412     -6.334829      6.030616
  H      -7.183762     -3.838347      5.954941
  H      -8.852762     -3.892262      5.351560
  H      -8.566206     -6.282954      3.412550
  H      -9.385965     -4.749582      3.235417
  H      -9.149882     -5.534597      1.033436
  H      -7.471471     -6.036697      1.257142
  H      -8.139161     -3.667052      0.022115
  H      -6.627731     -3.876350      0.944229
  H      -9.209338     -2.737177      2.184456
  H      -7.769463     -1.727215      1.543608
  H      -6.212118     -2.852326      3.259587
  H      -7.671751     -2.290173      4.162844
  H      -4.361918     -1.318442      9.114834
  H      -4.194915      0.034806      7.970473
  H      -2.927879     -0.249287      9.200227
  H      -2.410445     -1.114821      6.927091
  H      -2.774894     -3.145865      8.999191
  H      -1.271783     -2.290217      8.622141
  H      -1.769040     -3.193711      6.155144
  H      -0.880672     -4.180788      7.311895
  H      -1.334621     -6.331736      7.440606
  H      -2.950302     -7.037172      7.268883
  H      -2.241379     -7.002520      9.605134
  H      -1.882092     -5.278547      9.534512
  H      -4.406308     -6.527782     10.242496
  H      -4.052269     -4.800394     10.153191
  H      -5.917202     -5.276015      8.664469
  H      -5.042703     -6.591320      7.873972
  H      -4.407050     -3.610194      7.813611
  H      -4.972515     -4.628767      6.460802
  N      -4.819658     -2.743397      5.206152
  H      -5.836975     -2.757114      5.270520
  H      -4.564092     -1.805616      4.891101
  H      -4.479758     -2.805180      6.171351
  N      -5.423397     -3.060371      2.952370
  N      -6.797044     -2.049764      2.402536
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.505052268708
  N      -3.492449     -3.696704      1.856822
  C      -3.394054     -4.842331      0.976239
  C      -2.818996     -6.044452      1.697161
  N      -3.584248     -6.265888      2.944585
  C      -4.874980     -6.963883      2.692988
  C      -5.889033     -6.567624      3.774318
  N      -5.981891     -5.117932      3.847378
  Mo     -4.052543     -4.278548      3.840165
  N      -2.969720     -5.119915      5.395818
  C      -1.998940     -6.043589      4.809066
  C      -2.762444     -7.024682      3.917055
  H      -1.446338     -6.634590      5.552723
  H      -1.231271     -5.515695      4.207787
  H      -3.433352     -7.600562      4.567658
  H      -2.090102     -7.727723      3.394658
  H      -6.850193     -7.051640      3.550860
  H      -5.528887     -6.996015      4.737146
  H      -5.258993     -6.644006      1.716912
  H      -4.719414     -8.057021      2.674258
  H      -2.787211     -4.659870      0.079144
  H      -4.411426     -5.101249      0.615947
  H      -1.781342     -5.811253      1.975059
  H      -2.818673     -6.957858      1.069001
  C       1.404828     -1.756924      2.854196
  N       0.129830     -1.060693      2.982832
  C      -0.851178     -1.776008      3.792605
  C      -1.569278     -2.921884      3.074832
  C      -2.440066     -2.675896      1.814414
  C      -1.542951     -2.655354      0.553586
  C      -2.292934     -2.270770     -0.732304
  C      -3.036765     -0.944258     -0.574259
  C      -3.946852     -1.019598      0.641625
  C      -3.137813     -1.291964      1.903508
  C     -10.465231     -6.181989      6.201493
  N      -9.164715     -6.635433      5.724016
  C      -8.054483     -5.778526      6.137849
  C      -7.911009     -4.458154      5.367922
  C      -7.396527     -4.526571      3.900267
  C      -8.451832     -5.268243      3.038069
  C      -8.238957     -5.247083      1.519145
  C      -7.788854     -3.854291      1.025074
  C      -8.169607     -2.746295      2.023022
  C      -7.356284     -2.994137      3.424739
  C      -3.660427     -0.735052      8.510650
  N      -3.030028     -1.640435      7.555812
  C      -2.206787     -2.690033      8.175751
  C      -1.872172     -3.726781      7.103756
  C      -2.892210     -4.899283      6.861781
  C      -2.398865     -6.151371      7.635564
  C      -2.556873     -6.047364      9.157964
  C      -4.008471     -5.742653      9.589325
  C      -4.913981     -5.614874      8.366101
  C      -4.351541     -4.604377      7.364761
  H       1.869529     -2.008699      3.830256
  H       2.103616     -1.131833      2.284162
  H       1.258197     -2.693150      2.299102
  H       0.283209     -0.145122      3.405395
  H      -0.370205     -2.204717      4.700842
  H      -1.597720     -1.042906      4.130797
  H      -0.838077     -3.703922      2.818284
  H      -2.297023     -3.339696      3.815083
  H      -1.035355     -3.624660      0.418545
  H      -0.759307     -1.909419      0.753335
  H      -1.575092     -2.212847     -1.565905
  H      -3.031873     -3.044862     -0.986058
  H      -3.635739     -0.738154     -1.472086
  H      -2.309026     -0.125896     -0.442176
  H      -4.520420     -0.087479      0.756739
  H      -4.661443     -1.845812      0.515021
  H      -3.828384     -1.293718      2.757250
  H      -2.377655     -0.507770      2.046269
  H     -10.504191     -6.032571      7.301081
  H     -10.722683     -5.227294      5.723418
  H     -11.231027     -6.916198      5.921048
  H      -8.989410     -7.577698      6.073257
  H      -8.147011     -5.513556      7.214768
  H      -7.126528     -6.351858      6.018439
  H      -7.199342     -3.854747      5.959042
  H      -8.872376     -3.920644      5.367032
  H      -8.569648     -6.294200      3.401355
  H      -9.409514     -4.768375      3.246934
  H      -9.186662     -5.528091      1.035832
  H      -7.497971     -6.008141      1.235057
  H      -8.211270     -3.630875      0.034493
  H      -6.687950     -3.829176      0.941473
  H      -9.273449     -2.729124      2.218550
  H      -7.836290     -1.689281      1.567461
  H      -6.229504     -2.832822      3.284517
  H      -7.723659     -2.296935      4.200754
  H      -4.379231     -1.314989      9.109726
  H      -4.215575      0.039163      7.965567
  H      -2.949504     -0.237938      9.199325
  H      -2.423299     -1.107507      6.922607
  H      -2.780425     -3.134854      9.001015
  H      -1.279160     -2.276246      8.621318
  H      -1.779498     -3.182820      6.154842
  H      -0.885552     -4.170357      7.307899
  H      -1.332295     -6.318689      7.431187
  H      -2.946338     -7.031217      7.265468
  H      -2.224436     -6.997009      9.600255
  H      -1.873479     -5.270777      9.531140
  H      -4.389780     -6.533396     10.251024
  H      -4.045380     -4.803248     10.162048
  H      -5.915839     -5.285837      8.679406
  H      -5.037820     -6.596204      7.883281
  H      -4.417352     -3.610267      7.825515
  H      -4.986345     -4.629851      6.473922
  N      -4.815939     -2.704640      5.205718
  H      -5.833824     -2.713672      5.265232
  H      -4.552194     -1.772639      4.880917
  H      -4.478736     -2.755600      6.174991
  N      -5.396128     -3.051579      2.956344
  N      -6.838090     -2.009780      2.424395
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.545735146370
  N      -3.463182     -3.694741      1.840955
  C      -3.373788     -4.844544      0.964561
  C      -2.821173     -6.049957      1.689991
  N      -3.596525     -6.261331      2.935755
  C      -4.890005     -6.956107      2.684536
  C      -5.900198     -6.562992      3.768118
  N      -5.997582     -5.114647      3.844035
  Mo     -4.057839     -4.262713      3.832677
  N      -2.980822     -5.110219      5.391956
  C      -2.012567     -6.040552      4.803459
  C      -2.777960     -7.021349      3.913910
  H      -1.463212     -6.632355      5.548999
  H      -1.241936     -5.516692      4.202802
  H      -3.452607     -7.593621      4.564505
  H      -2.109037     -7.728269      3.392036
  H      -6.860777     -7.049317      3.544678
  H      -5.537959     -6.996590      4.728843
  H      -5.271518     -6.636528      1.706672
  H      -4.734873     -8.049800      2.666901
  H      -2.758785     -4.671507      0.070874
  H      -4.392951     -5.091512      0.596388
  H      -1.782957     -5.826703      1.975844
  H      -2.825669     -6.968540      1.068646
  C       1.436073     -1.757029      2.879829
  N       0.161482     -1.057731      2.995866
  C      -0.830063     -1.773467      3.793213
  C      -1.543068     -2.917434      3.068119
  C      -2.405007     -2.676850      1.802048
  C      -1.510173     -2.668419      0.540021
  C      -2.266684     -2.292279     -0.745851
  C      -3.010884     -0.964027     -0.596446
  C      -3.913377     -1.024618      0.626293
  C      -3.099374     -1.289674      1.886093
  C     -10.452409     -6.226162      6.211365
  N      -9.152273     -6.669798      5.722732
  C      -8.044784     -5.806606      6.135773
  C      -7.919817     -4.480362      5.372260
  C      -7.415739     -4.533146      3.901794
  C      -8.466184     -5.274649      3.036427
  C      -8.271186     -5.231061      1.516786
  C      -7.847112     -3.824827      1.037091
  C      -8.230619     -2.732812      2.050515
  C      -7.399149     -2.988989      3.453145
  C      -3.676963     -0.727585      8.507936
  N      -3.043283     -1.631148      7.553340
  C      -2.216364     -2.678573      8.173157
  C      -1.882598     -3.717037      7.102062
  C      -2.900923     -4.891196      6.860692
  C      -2.399108     -6.142005      7.630192
  C      -2.550228     -6.040090      9.153703
  C      -4.002085     -5.743590      9.592576
  C      -4.913360     -5.619282      8.373074
  C      -4.360894     -4.604274      7.369819
  H       1.889102     -2.015477      3.860521
  H       2.145087     -1.132548      2.320544
  H       1.294438     -2.691162      2.318479
  H       0.309717     -0.144059      3.424968
  H      -0.361598     -2.204369      4.707577
  H      -1.579448     -1.039035      4.124052
  H      -0.814524     -3.706246      2.821291
  H      -2.277118     -3.327942      3.806393
  H      -1.005932     -3.641043      0.411385
  H      -0.721736     -1.923925      0.731417
  H      -1.554610     -2.243783     -1.585740
  H      -3.007838     -3.068753     -0.987542
  H      -3.618439     -0.768415     -1.491884
  H      -2.281609     -0.143697     -0.479005
  H      -4.487262     -0.091207      0.735602
  H      -4.630333     -1.851721      0.513446
  H      -3.788110     -1.286004      2.742176
  H      -2.335854     -0.506745      2.024780
  H     -10.485874     -6.082193      7.312543
  H     -10.719414     -5.269704      5.740434
  H     -11.217678     -6.962429      5.932174
  H      -8.969653     -7.613460      6.064899
  H      -8.130562     -5.547810      7.215160
  H      -7.112221     -6.371299      6.007952
  H      -7.209453     -3.872822      5.962018
  H      -8.886409     -3.950498      5.383680
  H      -8.570019     -6.306055      3.389952
  H      -9.428408     -4.788432      3.260776
  H      -9.220675     -5.520370      1.040880
  H      -7.522501     -5.977764      1.212918
  H      -8.281673     -3.593177      0.053086
  H      -6.746724     -3.781138      0.942655
  H      -9.331262     -2.722659      2.261106
  H      -7.899937     -1.655708      1.602532
  H      -6.238920     -2.818389      3.310252
  H      -7.771071     -2.310207      4.241193
  H      -4.396061     -1.309748      9.105832
  H      -4.235238      0.045743      7.963360
  H      -2.969476     -0.227477      9.199105
  H      -2.438367     -1.098484      6.917658
  H      -2.788866     -3.122511      9.000693
  H      -1.288909     -2.262698      8.617994
  H      -1.792587     -3.172473      6.152852
  H      -0.894297     -4.159802      7.303111
  H      -1.332279     -6.304208      7.420369
  H      -2.943547     -7.024895      7.260801
  H      -2.209554     -6.988345      9.593974
  H      -1.868510     -5.260207      9.525147
  H      -4.375460     -6.536927     10.256659
  H      -4.042219     -4.804361     10.166672
  H      -5.916820     -5.296320      8.689793
  H      -5.033960     -6.601269      7.889882
  H      -4.431160     -3.610674      7.832656
  H      -5.001943     -4.631346      6.482495
  N      -4.813098     -2.667417      5.207287
  H      -5.831422     -2.673204      5.261427
  H      -4.541646     -1.741476      4.872364
  H      -4.477943     -2.707455      6.179928
  N      -5.367208     -3.045964      2.963323
  N      -6.876844     -1.974456      2.452539
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.577972538792
  N      -3.432741     -3.693588      1.824095
  C      -3.353479     -4.846983      0.952397
  C      -2.824856     -6.056707      1.682760
  N      -3.610806     -6.257217      2.925919
  C      -4.905356     -6.949053      2.674900
  C      -5.910559     -6.559899      3.761520
  N      -6.012256     -5.113502      3.840430
  Mo     -4.064826     -4.246961      3.824650
  N      -2.993386     -5.101145      5.387400
  C      -2.028547     -6.037523      4.797112
  C      -2.795857     -7.017657      3.910040
  H      -1.482367     -6.630081      5.544356
  H      -1.255037     -5.517660      4.197070
  H      -3.474260     -7.586304      4.560314
  H      -2.130296     -7.728221      3.388768
  H      -6.870122     -7.049029      3.538339
  H      -5.546016     -6.998888      4.719667
  H      -5.284651     -6.629695      1.695624
  H      -4.750002     -8.043133      2.657755
  H      -2.729755     -4.684459      0.062586
  H      -4.374007     -5.081063      0.575654
  H      -1.786429     -5.844402      1.977440
  H      -2.834644     -6.980470      1.068740
  C       1.465341     -1.755065      2.905015
  N       0.190889     -1.053811      3.007707
  C      -0.810353     -1.770059      3.793153
  C      -1.516688     -2.913529      3.061411
  C      -2.369918     -2.678428      1.789673
  C      -1.477586     -2.679905      0.526570
  C      -2.240519     -2.311895     -0.758922
  C      -2.986539     -0.983084     -0.617359
  C      -3.881385     -1.030144      0.612048
  C      -3.061887     -1.288509      1.869136
  C     -10.439108     -6.264566      6.219607
  N      -9.139802     -6.701088      5.721998
  C      -8.034008     -5.833816      6.134739
  C      -7.925136     -4.503029      5.376646
  C      -7.430516     -4.541460      3.902871
  C      -8.477235     -5.282017      3.035516
  C      -8.300250     -5.215758      1.516161
  C      -7.901767     -3.797010      1.052740
  C      -8.286591     -2.722838      2.082672
  C      -7.438018     -2.987466      3.481045
  C      -3.691807     -0.719954      8.506808
  N      -3.056523     -1.621053      7.551152
  C      -2.227208     -2.667643      8.169367
  C      -1.894668     -3.707955      7.099377
  C      -2.911469     -4.883488      6.857810
  C      -2.401114     -6.132499      7.623720
  C      -2.545914     -6.031094      9.147951
  C      -3.997992     -5.742408      9.593193
  C      -4.914468     -5.622542      8.377035
  C      -4.371575     -4.603845      7.371504
  H       1.906624     -2.018875      3.890242
  H       2.183715     -1.131199      2.356230
  H       1.329468     -2.687437      2.338404
  H       0.333333     -0.141637      3.442363
  H      -0.354379     -2.201529      4.713979
  H      -1.563262     -1.034960      4.115644
  H      -0.790519     -3.708681      2.825468
  H      -2.256964     -3.316513      3.797167
  H      -0.975814     -3.654969      0.403752
  H      -0.685317     -1.936377      0.709832
  H      -1.534307     -2.271514     -1.604617
  H      -2.982752     -3.091005     -0.989442
  H      -3.602600     -0.798143     -1.510043
  H      -2.256968     -0.160408     -0.514225
  H      -4.456126     -0.096122      0.715979
  H      -4.599998     -1.858197      0.512834
  H      -3.748088     -1.280645      2.727894
  H      -2.295962     -0.506413      2.003711
  H     -10.468148     -6.125165      7.321923
  H     -10.713073     -5.306537      5.754844
  H     -11.204549     -7.001610      5.941220
  H      -8.952544     -7.646172      6.057958
  H      -8.113522     -5.580216      7.216028
  H      -7.098181     -6.391654      6.000180
  H      -7.215963     -3.891189      5.964006
  H      -8.896285     -3.980524      5.400166
  H      -8.568241     -6.318348      3.378797
  H      -9.443079     -4.809382      3.275898
  H      -9.251494     -5.512785      1.047942
  H      -7.544868     -5.947301      1.191397
  H      -8.348936     -3.556595      0.076144
  H      -6.802902     -3.734561      0.946791
  H      -9.382273     -2.718118      2.309436
  H      -7.959324     -1.628203      1.645829
  H      -6.241295     -2.809069      3.334734
  H      -7.814153     -2.328428      4.281256
  H      -4.411495     -1.303913      9.103050
  H      -4.252227      0.053716      7.964006
  H      -2.986717     -0.219032      9.200492
  H      -2.453449     -1.088532      6.913326
  H      -2.798959     -3.110360      8.998772
  H      -1.299590     -2.250933      8.613520
  H      -1.806260     -3.163219      6.149804
  H      -0.905260     -4.150059      7.298172
  H      -1.334193     -6.289722      7.408965
  H      -2.942086     -7.018634      7.255711
  H      -2.197088     -6.977248      9.587194
  H      -1.866330     -5.247714      9.517252
  H      -4.363573     -6.537488     10.260109
  H      -4.041594     -4.803040     10.167648
  H      -5.919463     -5.305578      8.696346
  H      -5.031473     -6.605408      7.894342
  H      -4.446253     -3.610641      7.835563
  H      -5.017907     -4.632262      6.487164
  N      -4.810623     -2.632491      5.211393
  H      -5.829256     -2.636045      5.260154
  H      -4.532085     -1.712798      4.865870
  H      -4.476620     -2.661724      6.186606
  N      -5.337348     -3.043722      2.971955
  N      -6.913342     -1.944601      2.484341
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.604099369691
  N      -3.401492     -3.693177      1.806563
  C      -3.333078     -4.849561      0.939954
  C      -2.829545     -6.064319      1.675845
  N      -3.626633     -6.253306      2.915590
  C      -4.920721     -6.942726      2.664476
  C      -5.920319     -6.558022      3.754794
  N      -6.026110     -5.113823      3.836498
  Mo     -4.073503     -4.231149      3.816207
  N      -3.006960     -5.092348      5.382787
  C      -2.046347     -6.034137      4.790639
  C      -2.815624     -7.013294      3.906083
  H      -1.503127     -6.627455      5.539340
  H      -1.270044     -5.518248      4.191053
  H      -3.497729     -7.578364      4.555811
  H      -2.153182     -7.727287      3.385595
  H      -6.878521     -7.050385      3.532157
  H      -5.553435     -7.002222      4.710091
  H      -5.298241     -6.623530      1.684159
  H      -4.764441     -8.037054      2.647232
  H      -2.700030     -4.698640      0.054452
  H      -4.354314     -5.070329      0.553896
  H      -1.791313     -5.863673      1.980128
  H      -2.844904     -6.993080      1.069316
  C       1.492901     -1.750998      2.929528
  N       0.218234     -1.048839      3.018302
  C      -0.791931     -1.765770      3.792233
  C      -1.490385     -2.910147      3.054731
  C      -2.335280     -2.680571      1.777328
  C      -1.445489     -2.689851      0.513246
  C      -2.214488     -2.329776     -0.771676
  C      -2.963640     -1.001485     -0.637324
  C      -3.850935     -1.036138      0.598391
  C      -3.025601     -1.288308      1.852436
  C     -10.426571     -6.298357      6.225508
  N      -9.127748     -6.729175      5.721583
  C      -8.023529     -5.858702      6.134251
  C      -7.928693     -4.524652      5.380469
  C      -7.441996     -4.550428      3.902961
  C      -8.486246     -5.290047      3.034928
  C      -8.326863     -5.201798      1.516593
  C      -7.953451     -3.771587      1.070363
  C      -8.338674     -2.716275      2.117144
  C      -7.474460     -2.988153      3.506119
  C      -3.704354     -0.713023      8.508215
  N      -3.068395     -1.610856      7.550430
  C      -2.237863     -2.657971      8.165646
  C      -1.906995     -3.699683      7.096411
  C      -2.922789     -4.876197      6.853985
  C      -2.403993     -6.123400      7.616571
  C      -2.542447     -6.021534      9.141302
  C      -3.994457     -5.739839      9.592533
  C      -4.916103     -5.624573      8.379794
  C      -4.382322     -4.602951      7.371720
  H       1.922386     -2.019037      3.919214
  H       2.219772     -1.127527      2.391064
  H       1.363489     -2.681902      2.358455
  H       0.354400     -0.137824      3.457710
  H      -0.348307     -2.196310      4.719780
  H      -1.548958     -1.030586      4.105456
  H      -0.766325     -3.711222      2.830812
  H      -2.236909     -3.305407      3.787563
  H      -0.945259     -3.666576      0.395692
  H      -0.650360     -1.946742      0.688687
  H      -1.513947     -2.296202     -1.622583
  H      -2.956736     -3.111828     -0.992120
  H      -3.587918     -0.827344     -1.527050
  H      -2.234940     -0.176047     -0.548002
  H      -4.426871     -0.101989      0.697260
  H      -4.570693     -1.865199      0.512366
  H      -3.708521     -1.277181      2.714236
  H      -2.258128     -0.506555      1.982701
  H     -10.452665     -6.162168      7.328529
  H     -10.706032     -5.339406      5.765331
  H     -11.191904     -7.036078      5.947632
  H      -8.937337     -7.675365      6.052782
  H      -8.097885     -5.609113      7.216903
  H      -7.085192     -6.410961      5.994926
  H      -7.221038     -3.908067      5.964836
  H      -8.903971     -4.009431      5.415221
  H      -8.565617     -6.330698      3.368079
  H      -9.454952     -4.830770      3.291213
  H      -9.279668     -5.506259      1.056030
  H      -7.565607     -5.917634      1.170720
  H      -8.413518     -3.522714      0.101694
  H      -6.856859     -3.690176      0.952679
  H      -9.428231     -2.715503      2.361120
  H      -8.015965     -1.607051      1.694300
  H      -6.239114     -2.803595      3.355612
  H      -7.854798     -2.349592      4.318469
  H      -4.425132     -1.298793      9.101842
  H      -4.265861      0.062161      7.968163
  H      -3.001013     -0.213323      9.204877
  H      -2.467024     -1.078116      6.911010
  H      -2.809149     -3.099641      8.996394
  H      -1.309787     -2.241648      8.609393
  H      -1.819348     -3.154847      6.146560
  H      -0.916919     -4.141377      7.293375
  H      -1.337241     -6.276124      7.396900
  H      -2.941646     -7.012690      7.250567
  H      -2.185801     -6.965250      9.580046
  H      -1.864945     -5.234818      9.508061
  H      -4.352545     -6.535955     10.262589
  H      -4.041056     -4.800159     10.166744
  H      -5.922320     -5.313205      8.701555
  H      -5.029865     -6.608369      7.898042
  H      -4.460634     -3.610027      7.836499
  H      -5.033419     -4.632029      6.490237
  N      -4.808717     -2.599929      5.217919
  H      -5.827650     -2.601906      5.261582
  H      -4.523898     -1.686636      4.861159
  H      -4.474984     -2.618491      6.194826
  N      -5.308872     -3.043459      2.980219
  N      -6.949823     -1.919626      2.517091
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.625517235175
  N      -3.369498     -3.693814      1.789106
  C      -3.312527     -4.852490      0.927617
  C      -2.834626     -6.072865      1.669379
  N      -3.643265     -6.249869      2.905038
  C      -4.935745     -6.937351      2.653326
  C      -5.929589     -6.557184      3.747816
  N      -6.039062     -5.115071      3.831997
  Mo     -4.083419     -4.215758      3.807383
  N      -3.020993     -5.084148      5.378593
  C      -2.065275     -6.030779      4.784463
  C      -2.836592     -7.008656      3.902406
  H      -1.524744     -6.624939      5.534275
  H      -1.286235     -5.518906      4.185101
  H      -3.522361     -7.570211      4.551396
  H      -2.176942     -7.725943      3.382992
  H      -6.886299     -7.052871      3.526013
  H      -5.560555     -7.006271      4.700138
  H      -5.311985     -6.618038      1.672363
  H      -4.778034     -8.031826      2.635273
  H      -2.669764     -4.714133      0.046727
  H      -4.333911     -5.059763      0.531702
  H      -1.796941     -5.884468      1.983718
  H      -2.855869     -7.006163      1.070008
  C       1.519332     -1.745315      2.952454
  N       0.244100     -1.043207      3.027373
  C      -0.774064     -1.761118      3.790355
  C      -1.463846     -2.907647      3.048143
  C      -2.301247     -2.683385      1.765421
  C      -1.413911     -2.697994      0.500414
  C      -2.188478     -2.345506     -0.783797
  C      -2.942254     -1.018902     -0.655747
  C      -3.822244     -1.042853      0.585879
  C      -2.990801     -1.289304      1.836669
  C     -10.414789     -6.329087      6.228303
  N      -9.115620     -6.754423      5.720665
  C      -8.013523     -5.880614      6.133435
  C      -7.931296     -4.544265      5.383107
  C      -7.450994     -4.559102      3.901636
  C      -8.494293     -5.298217      3.034422
  C      -8.352379     -5.189075      1.517493
  C      -8.003782     -3.748350      1.088709
  C      -8.388498     -2.712498      2.152654
  C      -7.510012     -2.989537      3.526966
  C      -3.714533     -0.706716      8.511945
  N      -3.078491     -1.600761      7.551276
  C      -2.247691     -2.649543      8.162429
  C      -1.918919     -3.692269      7.093569
  C      -2.934220     -4.869529      6.849972
  C      -2.407258     -6.114924      7.609768
  C      -2.539190     -6.011531      9.134854
  C      -3.990772     -5.735695      9.591930
  C      -4.917730     -5.625157      8.382809
  C      -4.392545     -4.601619      7.371693
  H       1.937303     -2.016711      3.946389
  H       2.253705     -1.121819      2.423997
  H       1.396824     -2.674963      2.377512
  H       0.373834     -0.133115      3.470905
  H      -0.342317     -2.189488      4.724656
  H      -1.535663     -1.026408      4.093765
  H      -0.741649     -3.714183      2.837033
  H      -2.216630     -3.295150      3.777758
  H      -0.914058     -3.675554      0.387318
  H      -0.617036     -1.954584      0.668693
  H      -1.493137     -2.317028     -1.639213
  H      -2.929573     -3.130932     -0.995714
  H      -3.574273     -0.855479     -1.542480
  H      -2.215730     -0.190077     -0.579356
  H      -4.399791     -0.109068      0.680257
  H      -4.542484     -1.873153      0.512028
  H      -3.669624     -1.275970      2.702001
  H      -2.222759     -0.507167      1.962428
  H     -10.439511     -6.194755      7.331690
  H     -10.699259     -5.370063      5.771043
  H     -11.179033     -7.068211      5.950662
  H      -8.922542     -7.701244      6.048581
  H      -8.084073     -5.634054      7.217049
  H      -7.072923     -6.427960      5.991129
  H      -7.225723     -3.922341      5.964179
  H      -8.910463     -4.036421      5.428001
  H      -8.563086     -6.342625      3.357872
  H      -9.465161     -4.851952      3.306414
  H      -9.306605     -5.500873      1.064643
  H      -7.585993     -5.888827      1.150581
  H      -8.477278     -3.491739      0.128441
  H      -6.910186     -3.647732      0.959005
  H      -9.471180     -2.714379      2.415115
  H      -8.071883     -1.591479      1.746235
  H      -6.234654     -2.800279      3.370965
  H      -7.894604     -2.372227      4.351693
  H      -4.436914     -1.294294      9.102111
  H      -4.276124      0.070938      7.975248
  H      -3.012427     -0.209898      9.212017
  H      -2.478743     -1.067484      6.910698
  H      -2.818657     -3.090366      8.994146
  H      -1.318874     -2.234603      8.605979
  H      -1.831362     -3.147511      6.143431
  H      -0.928465     -4.133713      7.289081
  H      -1.340929     -6.263842      7.385122
  H      -2.942023     -7.007270      7.246573
  H      -2.175207     -6.952560      9.573692
  H      -1.863470     -5.221673      9.498505
  H      -4.341805     -6.532061     10.265562
  H      -4.039592     -4.795414     10.165262
  H      -5.924797     -5.318767      8.707090
  H      -5.028853     -6.610003      7.902507
  H      -4.473430     -3.608708      7.836597
  H      -5.048122     -4.630747      6.493106
  N      -4.806818     -2.570577      5.226596
  H      -5.826128     -2.571351      5.265661
  H      -4.516706     -1.663776      4.857919
  H      -4.472319     -2.578815      6.204315
  N      -5.284262     -3.043073      2.986015
  N      -6.988587     -1.898286      2.549207
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.643356154714
  N      -3.336650     -3.696404      1.773020
  C      -3.291561     -4.856458      0.916162
  C      -2.839018     -6.082997      1.663755
  N      -3.659366     -6.247849      2.894859
  C      -4.949675     -6.933618      2.641846
  C      -5.938240     -6.557380      3.740472
  N      -6.050658     -5.116906      3.826476
  Mo     -4.093453     -4.202030      3.798116
  N      -3.034801     -5.077240      5.375264
  C      -2.084372     -6.028342      4.779388
  C      -2.857717     -7.004826      3.899797
  H      -1.546367     -6.623338      5.530156
  H      -1.302521     -5.520692      4.180033
  H      -3.547274     -7.562761      4.547874
  H      -2.200445     -7.725491      3.382093
  H      -6.893589     -7.056013      3.519705
  H      -5.567658     -7.010803      4.689995
  H      -5.324987     -6.613741      1.660583
  H      -4.790424     -8.028191      2.622324
  H      -2.639123     -4.731216      0.039931
  H      -4.312788     -5.050150      0.510325
  H      -1.802127     -5.907276      1.988097
  H      -2.866529     -7.020076      1.070674
  C       1.545521     -1.738936      2.972056
  N       0.269367     -1.037838      3.034448
  C      -0.755383     -1.757381      3.787489
  C      -1.436276     -2.906980      3.041702
  C      -2.268008     -2.687281      1.754848
  C      -1.383851     -2.703674      0.488428
  C      -2.164304     -2.357228     -0.794180
  C      -2.924240     -1.033466     -0.669630
  C      -3.796840     -1.049824      0.578212
  C      -2.957896     -1.292102      1.824455
  C     -10.403526     -6.357133      6.227414
  N      -9.102920     -6.776570      5.718682
  C      -8.003952     -5.898446      6.131466
  C      -7.933321     -4.560707      5.383499
  C      -7.457973     -4.566650      3.898064
  C      -8.502238     -5.305967      3.033496
  C      -8.378561     -5.178031      1.517958
  C      -8.054339     -3.727969      1.105509
  C      -8.436720     -2.711239      2.186701
  C      -7.545329     -2.990296      3.541470
  C      -3.722726     -0.700594      8.516908
  N      -3.087070     -1.590863      7.553029
  C      -2.256574     -2.641942      8.159580
  C      -1.930225     -3.685626      7.090983
  C      -2.945285     -4.863731      6.846425
  C      -2.410463     -6.107069      7.604369
  C      -2.535673     -6.000786      9.129695
  C      -3.986479     -5.729640      9.592574
  C      -4.918948     -5.624353      8.387284
  C      -4.401984     -4.600149      7.372321
  H       1.953006     -2.013246      3.969677
  H       2.286031     -1.114675      2.452995
  H       1.429952     -2.667328      2.393497
  H       0.392941     -0.128618      3.481787
  H      -0.334345     -2.182795      4.728115
  H      -1.521811     -1.023802      4.081389
  H      -0.715670     -3.718317      2.843307
  H      -2.195152     -3.286946      3.767905
  H      -0.883005     -3.681086      0.377793
  H      -0.586431     -1.959129      0.650506
  H      -1.473928     -2.331057     -1.653675
  H      -2.903149     -3.146347     -0.999784
  H      -3.563508     -0.879458     -1.553233
  H      -2.201095     -0.200655     -0.604596
  H      -4.376157     -0.116833      0.670168
  H      -4.517283     -1.881437      0.515517
  H      -3.631094     -1.278224      2.694423
  H      -2.190134     -0.508876      1.945420
  H     -10.428472     -6.222993      7.330851
  H     -10.693177     -5.399162      5.771067
  H     -11.165257     -7.099008      5.949999
  H      -8.906959     -7.723346      6.045048
  H      -8.072202     -5.653802      7.215682
  H      -7.060987     -6.441096      5.987947
  H      -7.230495     -3.932737      5.961088
  H      -8.916215     -4.060311      5.437102
  H      -8.561582     -6.353499      3.348257
  H      -9.474381     -4.871831      3.321092
  H      -9.334407     -5.497095      1.073538
  H      -7.608127     -5.861933      1.130297
  H      -8.542167     -3.464740      0.154188
  H      -6.964739     -3.608804      0.962841
  H      -9.512053     -2.714222      2.468923
  H      -8.127489     -1.580890      1.798244
  H      -6.229050     -2.797846      3.378137
  H      -7.934063     -2.394750      4.378779
  H      -4.447030     -1.289706      9.103324
  H      -4.283606      0.080075      7.983716
  H      -3.021330     -0.207686      9.220432
  H      -2.489082     -1.056912      6.911371
  H      -2.827141     -3.081899      8.992212
  H      -1.326739     -2.228970      8.602841
  H      -1.842349     -3.141428      6.140339
  H      -0.939504     -4.126711      7.285486
  H      -1.344757     -6.252883      7.374703
  H      -2.942817     -7.002496      7.245028
  H      -2.164817     -6.938817      9.569420
  H      -1.861401     -5.207828      9.489426
  H      -4.330871     -6.525376     10.270418
  H      -4.036748     -4.788296     10.164200
  H      -5.926542     -5.322316      8.714186
  H      -5.027948     -6.610530      7.909187
  H      -4.484510     -3.606863      7.836576
  H      -5.061879     -4.629103      6.496726
  N      -4.803590     -2.545505      5.235906
  H      -5.823322     -2.545123      5.270834
  H      -4.509195     -1.645406      4.854415
  H      -4.467285     -2.543672      6.213574
  N      -5.264948     -3.041108      2.986642
  N      -7.030385     -1.879808      2.577906
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.665385485254
  N      -3.293338     -3.703051      1.748648
  C      -3.263279     -4.866557      0.899976
  C      -2.845249     -6.100441      1.656839
  N      -3.681305     -6.247868      2.882276
  C      -4.971939     -6.927196      2.629924
  C      -5.951718     -6.549600      3.735230
  N      -6.063956     -5.110755      3.822033
  Mo     -4.102062     -4.184772      3.781850
  N      -3.052699     -5.072605      5.368995
  C      -2.110787     -6.032498      4.772981
  C      -2.889184     -7.005061      3.896986
  H      -1.578537     -6.629985      5.525738
  H      -1.323177     -5.532900      4.173975
  H      -3.585603     -7.555520      4.544291
  H      -2.237002     -7.732813      3.382503
  H      -6.907543     -7.048957      3.518884
  H      -5.578160     -7.007480      4.681176
  H      -5.346308     -6.607208      1.648177
  H      -4.815069     -8.022599      2.610689
  H      -2.598184     -4.760191      0.029595
  H      -4.284162     -5.043037      0.481772
  H      -1.809237     -5.941941      1.993576
  H      -2.882480     -7.042249      1.071863
  C       1.572187     -1.713745      2.998506
  N       0.291418     -1.020758      3.043641
  C      -0.738171     -1.745900      3.784928
  C      -1.402903     -2.903796      3.036636
  C      -2.227345     -2.695346      1.739966
  C      -1.336965     -2.709832      0.480105
  C      -2.110572     -2.374316     -0.809015
  C      -2.888865     -1.059582     -0.697343
  C      -3.772699     -1.077850      0.547011
  C      -2.930956     -1.305141      1.797217
  C     -10.384055     -6.395192      6.219247
  N      -9.079959     -6.801638      5.708031
  C      -7.986408     -5.918318      6.127534
  C      -7.932829     -4.574791      5.388793
  C      -7.464454     -4.566615      3.898388
  C      -8.508205     -5.312411      3.040522
  C      -8.406604     -5.161535      1.527666
  C      -8.125197     -3.695647      1.136896
  C      -8.515432     -2.708191      2.239882
  C      -7.599298     -2.980498      3.559365
  C      -3.725505     -0.700259      8.532403
  N      -3.093299     -1.584042      7.560922
  C      -2.263533     -2.640617      8.157559
  C      -1.941746     -3.683615      7.086504
  C      -2.959362     -4.860212      6.840376
  C      -2.419011     -6.102209      7.596647
  C      -2.534981     -5.990967      9.122228
  C      -3.983214     -5.720088      9.592444
  C      -4.921941     -5.618743      8.391958
  C      -4.412488     -4.596117      7.371586
  H       1.967418     -1.986824      4.001132
  H       2.316696     -1.085811      2.490335
  H       1.470756     -2.642449      2.417512
  H       0.402607     -0.111000      3.493674
  H      -0.328754     -2.163865      4.733837
  H      -1.513921     -1.016594      4.065406
  H      -0.680882     -3.717634      2.854414
  H      -2.167501     -3.276278      3.759852
  H      -0.827035     -3.683398      0.377610
  H      -0.546307     -1.958951      0.643232
  H      -1.414048     -2.344946     -1.661731
  H      -2.838176     -3.170916     -1.019501
  H      -3.517621     -0.916033     -1.589683
  H      -2.177777     -0.218327     -0.631971
  H      -4.361347     -0.149616      0.630163
  H      -4.493192     -1.920037      0.492898
  H      -3.604033     -1.293661      2.667351
  H      -2.171695     -0.513576      1.915730
  H     -10.411335     -6.268979      7.323495
  H     -10.681274     -5.435812      5.770233
  H     -11.140659     -7.140264      5.935930
  H      -8.880164     -7.750581      6.026155
  H      -8.053362     -5.682101      7.213724
  H      -7.039305     -6.452839      5.979969
  H      -7.235351     -3.938908      5.963772
  H      -8.922099     -4.087119      5.454349
  H      -8.548858     -6.363782      3.346447
  H      -9.484928     -4.899157      3.345809
  H      -9.361665     -5.496644      1.091849
  H      -7.625568     -5.820299      1.115973
  H      -8.633788     -3.429112      0.196968
  H      -7.038286     -3.537756      0.981080
  H      -9.581305     -2.719892      2.551906
  H      -8.233052     -1.568062      1.882994
  H      -6.216350     -2.785622      3.379936
  H      -7.992075     -2.418372      4.416436
  H      -4.451336     -1.291776      9.114668
  H      -4.285655      0.086116      8.006687
  H      -3.022946     -0.214779      9.239636
  H      -2.498024     -1.047924      6.918819
  H      -2.833450     -3.081053      8.990657
  H      -1.331566     -2.232327      8.600580
  H      -1.852885     -3.139121      6.135837
  H      -0.951407     -4.126091      7.279154
  H      -1.354663     -6.247721      7.360948
  H      -2.951436     -6.999770      7.242562
  H      -2.159089     -6.926258      9.563281
  H      -1.859617     -5.196339      9.476502
  H      -4.322083     -6.513535     10.275506
  H      -4.031863     -4.777111     10.161689
  H      -5.928946     -5.318751      8.722359
  H      -5.030719     -6.606361      7.917474
  H      -4.493522     -3.601986      7.834667
  H      -5.077551     -4.623139      6.499545
  N      -4.793972     -2.510356      5.239129
  H      -5.814411     -2.506102      5.266645
  H      -4.490542     -1.620021      4.841047
  H      -4.458213     -2.495991      6.217588
  N      -5.230189     -3.034369      2.975594
  N      -7.104313     -1.838290      2.612910
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.683055105114
  N      -3.251330     -3.715686      1.732024
  C      -3.233383     -4.879572      0.888319
  C      -2.846531     -6.120770      1.652585
  N      -3.697599     -6.252999      2.871429
  C      -4.989329     -6.924332      2.618148
  C      -5.961824     -6.542350      3.728928
  N      -6.073191     -5.102921      3.816193
  Mo     -4.106923     -4.176639      3.765246
  N      -3.067752     -5.075677      5.363727
  C      -2.133214     -6.042274      4.768400
  C      -2.916130     -7.010969      3.895030
  H      -1.606012     -6.641797      5.522721
  H      -1.340369     -5.550116      4.169668
  H      -3.618970     -7.554383      4.541017
  H      -2.268296     -7.745270      3.384360
  H      -6.918154     -7.041119      3.516594
  H      -5.586603     -7.003560      4.671978
  H      -5.363389     -6.603081      1.636613
  H      -4.836409     -8.020524      2.598456
  H      -2.556644     -4.788811      0.024079
  H      -4.252686     -5.040103      0.457722
  H      -1.812203     -5.978960      2.001584
  H      -2.892631     -7.064343      1.071691
  C       1.591247     -1.683158      3.016662
  N       0.303858     -1.002279      3.046488
  C      -0.725434     -1.733798      3.782283
  C      -1.372269     -2.904340      3.037650
  C      -2.191336     -2.706851      1.733225
  C      -1.295972     -2.715881      0.478771
  C      -2.062507     -2.387000     -0.815653
  C      -2.856335     -1.080263     -0.710937
  C      -3.752790     -1.103470      0.530512
  C      -2.907266     -1.321149      1.782180
  C     -10.369152     -6.421282      6.213503
  N      -9.060577     -6.815805      5.705395
  C      -7.974082     -5.922515      6.126432
  C      -7.935142     -4.577900      5.388342
  C      -7.469992     -4.561461      3.893848
  C      -8.513687     -5.314650      3.041754
  C      -8.429937     -5.144997      1.531265
  C      -8.189666     -3.667925      1.159667
  C      -8.591541     -2.708825      2.283578
  C      -7.657284     -2.965239      3.562231
  C      -3.728443     -0.701111      8.541943
  N      -3.102198     -1.580548      7.562888
  C      -2.270108     -2.640198      8.150106
  C      -1.953315     -3.684236      7.078302
  C      -2.971208     -4.862686      6.834775
  C      -2.422329     -6.101245      7.591603
  C      -2.527595     -5.982819      9.117441
  C      -3.973483     -5.713651      9.596482
  C      -4.920343     -5.620201      8.401690
  C      -4.421444     -4.599984      7.372863
  H       1.978496     -1.949749      4.023970
  H       2.335299     -1.050302      2.514250
  H       1.504837     -2.614420      2.437626
  H       0.402504     -0.090160      3.494375
  H      -0.323088     -2.139751      4.739390
  H      -1.511910     -1.010609      4.048948
  H      -0.646796     -3.718448      2.870821
  H      -2.141248     -3.271255      3.760451
  H      -0.777180     -3.685455      0.380855
  H      -0.511813     -1.958060      0.644566
  H      -1.357665     -2.351355     -1.662037
  H      -2.780811     -3.190106     -1.035316
  H      -3.471661     -0.941485     -1.613981
  H      -2.154748     -0.230871     -0.640716
  H      -4.346987     -0.178818      0.609634
  H      -4.475829     -1.950388      0.481977
  H      -3.578575     -1.312392      2.653670
  H      -2.155531     -0.521405      1.897332
  H     -10.399521     -6.294963      7.317642
  H     -10.674974     -5.464811      5.763684
  H     -11.118592     -7.173728      5.928701
  H      -8.855838     -7.763962      6.023180
  H      -8.042583     -5.687645      7.212616
  H      -7.022848     -6.449247      5.981069
  H      -7.244582     -3.932097      5.960048
  H      -8.930035     -4.102763      5.460105
  H      -8.539002     -6.367863      3.339682
  H      -9.493579     -4.920440      3.361074
  H      -9.382000     -5.495050      1.101078
  H      -7.639956     -5.779659      1.100876
  H      -8.716925     -3.403261      0.229895
  H      -7.108933     -3.473398      0.993615
  H      -9.647338     -2.731022      2.619473
  H      -8.344930     -1.562792      1.966483
  H      -6.205493     -2.769293      3.364345
  H      -8.055631     -2.439375      4.439660
  H      -4.452781     -1.293757      9.124578
  H      -4.289923      0.089187      8.023327
  H      -3.021887     -0.220959      9.248730
  H      -2.512671     -1.042229      6.917669
  H      -2.836263     -3.080316      8.985986
  H      -1.335286     -2.234109      8.589360
  H      -1.866221     -3.141674      6.126079
  H      -0.961841     -4.125057      7.268887
  H      -1.359025     -6.244967      7.349116
  H      -2.953839     -7.002409      7.245274
  H      -2.144617     -6.914345      9.561149
  H      -1.851903     -5.184771      9.463479
  H      -4.305098     -6.504469     10.286592
  H      -4.021197     -4.768134     10.161592
  H      -5.927118     -5.323638      8.736618
  H      -5.027098     -6.610612      7.933342
  H      -4.502325     -3.604254      7.832623
  H      -5.092227     -4.628076      6.504931
  N      -4.779267     -2.489708      5.238344
  H      -5.799853     -2.480472      5.259830
  H      -4.468750     -1.608809      4.825443
  H      -4.442319     -2.465831      6.216440
  N      -5.208003     -3.022272      2.951139
  N      -7.191127     -1.791722      2.637979
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.697523815349
  N      -3.213889     -3.731974      1.723924
  C      -3.205068     -4.893552      0.881174
  C      -2.845877     -6.141636      1.650016
  N      -3.710784     -6.260190      2.861660
  C      -5.004902     -6.922602      2.606846
  C      -5.970524     -6.535034      3.722435
  N      -6.079547     -5.094148      3.810795
  Mo     -4.111723     -4.174589      3.748648
  N      -3.081551     -5.081114      5.357326
  C      -2.153225     -6.053359      4.763551
  C      -2.940102     -7.019291      3.893058
  H      -1.629779     -6.653973      5.519407
  H      -1.356170     -5.568238      4.164218
  H      -3.648693     -7.556189      4.537890
  H      -2.295927     -7.759831      3.386653
  H      -6.928229     -7.031734      3.514260
  H      -5.594378     -6.998745      4.663101
  H      -5.379429     -6.598469      1.626349
  H      -4.857428     -8.019607      2.585578
  H      -2.517889     -4.814692      0.022999
  H      -4.221825     -5.039709      0.438409
  H      -1.813614     -6.015804      2.010638
  H      -2.899918     -7.084998      1.069816
  C       1.605476     -1.655474      3.029611
  N       0.311829     -0.985860      3.046483
  C      -0.715581     -1.722171      3.781231
  C      -1.346284     -2.906036      3.043359
  C      -2.161065     -2.719177      1.733167
  C      -1.261734     -2.722078      0.482475
  C      -2.022588     -2.398604     -0.816226
  C      -2.830041     -1.099424     -0.715389
  C      -3.735606     -1.127972      0.522873
  C      -2.887008     -1.337214      1.775040
  C     -10.353025     -6.442768      6.204971
  N      -9.039673     -6.825872      5.700374
  C      -7.961356     -5.923759      6.123796
  C      -7.935815     -4.578135      5.386921
  C      -7.473237     -4.554250      3.889468
  C      -8.517009     -5.315088      3.042963
  C      -8.449015     -5.128861      1.533576
  C      -8.246431     -3.643294      1.178165
  C      -8.658394     -2.712676      2.323128
  C      -7.713263     -2.948769      3.560442
  C      -3.727290     -0.701499      8.551577
  N      -3.108016     -1.576972      7.564435
  C      -2.274997     -2.640459      8.141667
  C      -1.963853     -3.685013      7.068478
  C      -2.982007     -4.865337      6.827473
  C      -2.425631     -6.099503      7.586554
  C      -2.521430     -5.971691      9.112158
  C      -3.964937     -5.702806      9.598596
  C      -4.919054     -5.618944      8.408983
  C      -4.429583     -4.603103      7.371232
  H       1.987759     -1.913785      4.041262
  H       2.347689     -1.018351      2.529173
  H       1.531654     -2.590430      2.454890
  H       0.400769     -0.070442      3.489656
  H      -0.317518     -2.114757      4.746073
  H      -1.511686     -1.005045      4.034995
  H      -0.616782     -3.719592      2.891383
  H      -2.118288     -3.268866      3.766174
  H      -0.734300     -3.687669      0.387774
  H      -0.484159     -1.957374      0.650470
  H      -1.310608     -2.354980     -1.657088
  H      -2.731898     -3.207966     -1.045479
  H      -3.433176     -0.962967     -1.627995
  H      -2.137185     -0.242391     -0.639112
  H      -4.333279     -0.205417      0.599354
  H      -4.460067     -1.975912      0.478196
  H      -3.555790     -1.329874      2.648294
  H      -2.142201     -0.530023      1.885331
  H     -10.387487     -6.316561      7.309022
  H     -10.666776     -5.489334      5.754232
  H     -11.094605     -7.201952      5.918296
  H      -8.829943     -7.773050      6.017572
  H      -8.033076     -5.690925      7.210297
  H      -7.005539     -6.442877      5.980506
  H      -7.252377     -3.923541      5.956592
  H      -8.936070     -4.114871      5.463409
  H      -8.528567     -6.370692      3.332905
  H      -9.499567     -4.938389      3.375792
  H      -9.397882     -5.493328      1.108128
  H      -7.650229     -5.741054      1.086968
  H      -8.790631     -3.381283      0.257494
  H      -7.173798     -3.416387      1.003022
  H      -9.705889     -2.744299      2.676511
  H      -8.448502     -1.559050      2.049790
  H      -6.195436     -2.752081      3.341353
  H      -8.116690     -2.460837      4.457685
  H      -4.450915     -1.294507      9.134549
  H      -4.288418      0.093611      8.040272
  H      -3.015679     -0.228206      9.257929
  H      -2.523677     -1.036381      6.916900
  H      -2.837525     -3.080443      8.979948
  H      -1.337072     -2.237608      8.577236
  H      -1.877667     -3.144568      6.114891
  H      -0.971716     -4.124678      7.257651
  H      -1.363570     -6.242235      7.338203
  H      -2.956543     -7.004351      7.249053
  H      -2.132495     -6.898835      9.559882
  H      -1.845393     -5.170084      9.449102
  H      -4.290330     -6.489625     10.296144
  H      -4.011438     -4.753949     10.158177
  H      -5.925419     -5.325098      8.747371
  H      -5.023496     -6.612962      7.948040
  H      -4.510138     -3.605151      7.826345
  H      -5.105080     -4.633290      6.506915
  N      -4.763912     -2.480152      5.232157
  H      -5.784305     -2.465276      5.249179
  H      -4.448571     -1.607587      4.805246
  H      -4.423899     -2.448379      6.209268
  N      -5.198105     -3.006992      2.923097
  N      -7.281425     -1.746138      2.662546
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.710078764380
  N      -3.182383     -3.748607      1.725519
  C      -3.179750     -4.904928      0.878858
  C      -2.844690     -6.159908      1.648295
  N      -3.721897     -6.267661      2.852140
  C      -5.018567     -6.921533      2.595200
  C      -5.977173     -6.529556      3.715559
  N      -6.083988     -5.086910      3.806566
  Mo     -4.118806     -4.176801      3.732804
  N      -3.095680     -5.087295      5.349179
  C      -2.171587     -6.063515      4.757494
  C      -2.961152     -7.028129      3.890023
  H      -1.650129     -6.664068      5.514719
  H      -1.371918     -5.583973      4.157000
  H      -3.674358     -7.559884      4.533669
  H      -2.319542     -7.773802      3.387922
  H      -6.936273     -7.023961      3.511651
  H      -5.599812     -6.995434      4.653856
  H      -5.394273     -6.592858      1.616588
  H      -4.876725     -8.019212      2.570731
  H      -2.483219     -4.833389      0.027057
  H      -4.193268     -5.037822      0.423914
  H      -1.814880     -6.048927      2.019831
  H      -2.905260     -7.101065      1.065600
  C       1.616504     -1.636013      3.037380
  N       0.318688     -0.974073      3.045462
  C      -0.706068     -1.711907      3.783201
  C      -1.324856     -2.907575      3.053888
  C      -2.136486     -2.729591      1.740375
  C      -1.235048     -2.727414      0.491227
  C      -1.992613     -2.407711     -0.810029
  C      -2.809683     -1.114466     -0.710246
  C      -3.719254     -1.146149      0.525867
  C      -2.868050     -1.349613      1.777114
  C     -10.340317     -6.458558      6.196660
  N      -9.021681     -6.832452      5.699458
  C      -7.952153     -5.920626      6.123809
  C      -7.936596     -4.576560      5.384674
  C      -7.474651     -4.548208      3.885890
  C      -8.519157     -5.314846      3.042888
  C      -8.463307     -5.116217      1.534342
  C      -8.290839     -3.625590      1.191725
  C      -8.710508     -2.722226      2.355033
  C      -7.763047     -2.936124      3.556427
  C      -3.726917     -0.700269      8.555846
  N      -3.116174     -1.573117      7.560913
  C      -2.280448     -2.638855      8.128629
  C      -1.975405     -3.684035      7.054366
  C      -2.992494     -4.867574      6.817995
  C      -2.427164     -6.096728      7.579500
  C      -2.512902     -5.959420      9.104941
  C      -3.954079     -5.691661      9.599585
  C      -4.916328     -5.618494      8.415719
  C      -4.437601     -4.607139      7.368555
  H       1.997057     -1.886053      4.051925
  H       2.356228     -0.996850      2.535493
  H       1.550505     -2.574991      2.468366
  H       0.402576     -0.055203      3.482473
  H      -0.309898     -2.091566      4.754212
  H      -1.509029     -0.999174      4.026385
  H      -0.592081     -3.720606      2.915310
  H      -2.098746     -3.267762      3.776221
  H      -0.700970     -3.689857      0.398466
  H      -0.462564     -1.957442      0.660093
  H      -1.276185     -2.356562     -1.647340
  H      -2.694566     -3.221969     -1.046993
  H      -3.403734     -0.977977     -1.629432
  H      -2.123023     -0.252015     -0.629138
  H      -4.316866     -0.223396      0.601258
  H      -4.445513     -1.991406      0.484677
  H      -3.533216     -1.341350      2.652849
  H      -2.127660     -0.537498      1.881285
  H     -10.380454     -6.327928      7.299984
  H     -10.661048     -5.510137      5.740586
  H     -11.073617     -7.225743      5.910023
  H      -8.807154     -7.777245      6.020051
  H      -8.028947     -5.686252      7.209681
  H      -6.992229     -6.433055      5.985979
  H      -7.260197     -3.913656      5.952625
  H      -8.941001     -4.123389      5.462615
  H      -8.521579     -6.372061      3.324638
  H      -9.502627     -4.952065      3.386701
  H      -9.408598     -5.492958      1.112036
  H      -7.657562     -5.709501      1.076110
  H      -8.847568     -3.365715      0.278435
  H      -7.226911     -3.373257      1.010798
  H      -9.752933     -2.759315      2.716768
  H      -8.531898     -1.555183      2.126674
  H      -6.182688     -2.739421      3.315291
  H      -8.171406     -2.485794      4.470951
  H      -4.448063     -1.292893      9.141917
  H      -4.288877      0.098708      8.051581
  H      -3.008670     -0.232526      9.259195
  H      -2.538483     -1.030361      6.909531
  H      -2.837559     -3.078693      8.970540
  H      -1.339035     -2.238011      8.558684
  H      -1.891776     -3.146074      6.099021
  H      -0.981839     -4.121517      7.241162
  H      -1.366423     -6.237914      7.324456
  H      -2.957198     -7.005687      7.251724
  H      -2.117242     -6.881964      9.556557
  H      -1.836954     -5.153771      9.432131
  H      -4.272458     -6.474609     10.304779
  H      -3.999697     -4.739379     10.153469
  H      -5.922369     -5.328116      8.758210
  H      -5.017857     -6.616372      7.962364
  H      -4.518337     -3.606749      7.818607
  H      -5.118293     -4.640647      6.508308
  N      -4.751210     -2.479919      5.223043
  H      -5.771254     -2.459503      5.237402
  H      -4.433623     -1.614538      4.783443
  H      -4.406921     -2.441358      6.198579
  N      -5.195501     -2.994120      2.896164
  N      -7.366303     -1.708711      2.687067
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.721778296503
  N      -3.157293     -3.763499      1.735651
  C      -3.158968     -4.912429      0.880684
  C      -2.845449     -6.174841      1.646988
  N      -3.733369     -6.274254      2.842873
  C      -5.032861     -6.920037      2.584052
  C      -5.983668     -6.524720      3.709689
  N      -6.087510     -5.080404      3.804453
  Mo     -4.129392     -4.180738      3.717533
  N      -3.110861     -5.092174      5.339085
  C      -2.189779     -6.071837      4.750010
  C      -2.981519     -7.036341      3.886059
  H      -1.668920     -6.671367      5.508384
  H      -1.388756     -5.596891      4.147588
  H      -3.698384     -7.563852      4.528780
  H      -2.341887     -7.786479      3.388101
  H      -6.944685     -7.016253      3.510918
  H      -5.604533     -6.992387      4.645564
  H      -5.410417     -6.585557      1.608033
  H      -4.896974     -8.018325      2.555175
  H      -2.453957     -4.844429      0.035479
  H      -4.169005     -5.032176      0.413763
  H      -1.818150     -6.077909      2.028342
  H      -2.911600     -7.112347      1.059376
  C       1.627589     -1.627643      3.041121
  N       0.328287     -0.968043      3.044062
  C      -0.694803     -1.703394      3.787553
  C      -1.307221     -2.908292      3.067739
  C      -2.116984     -2.737414      1.752893
  C      -1.214872     -2.732475      0.503541
  C      -1.970698     -2.415847     -0.799276
  C      -2.793494     -1.126560     -0.699806
  C      -3.703218     -1.158330      0.535076
  C      -2.850273     -1.357905      1.785063
  C     -10.326120     -6.479825      6.186802
  N      -9.002012     -6.843443      5.695666
  C      -7.941700     -5.923213      6.122981
  C      -7.935923     -4.578550      5.385141
  C      -7.474743     -4.543343      3.885584
  C      -8.520631     -5.314536      3.044419
  C      -8.474651     -5.105368      1.535870
  C      -8.325499     -3.610967      1.203168
  C      -8.750308     -2.733559      2.381586
  C      -7.806588     -2.926554      3.554699
  C      -3.723775     -0.695871      8.556012
  N      -3.122047     -1.567272      7.554072
  C      -2.284973     -2.635529      8.113191
  C      -1.986596     -3.681327      7.037820
  C      -3.003308     -4.867181      6.806439
  C      -2.430950     -6.091157      7.571541
  C      -2.507724     -5.943313      9.096411
  C      -3.946348     -5.674737      9.597836
  C      -4.915630     -5.612105      8.419200
  C      -4.445675     -4.606844      7.362865
  H       2.008276     -1.870940      4.057529
  H       2.366065     -0.989394      2.535663
  H       1.563828     -2.570396      2.478044
  H       0.412367     -0.045991      3.474463
  H      -0.299070     -2.071800      4.763277
  H      -1.501259     -0.992297      4.022667
  H      -0.572597     -3.721591      2.940888
  H      -2.082287     -3.266681      3.788972
  H      -0.676390     -3.692871      0.412576
  H      -0.445760     -1.959056      0.671872
  H      -1.252042     -2.359000     -1.634633
  H      -2.667060     -3.233709     -1.041403
  H      -3.381442     -0.988891     -1.623038
  H      -2.110355     -0.260950     -0.616054
  H      -4.297848     -0.233357      0.609724
  H      -4.431774     -1.998612      0.497302
  H      -3.511392     -1.345983      2.663572
  H      -2.111677     -0.543525      1.882224
  H     -10.372213     -6.347243      7.289677
  H     -10.653796     -5.535389      5.727442
  H     -11.050954     -7.254119      5.898862
  H      -8.781989     -7.786562      6.017323
  H      -8.023807     -5.690280      7.209029
  H      -6.977258     -6.428539      5.988561
  H      -7.266169     -3.909488      5.953208
  H      -8.944331     -4.135016      5.465342
  H      -8.516135     -6.374030      3.317067
  H      -9.504528     -4.963572      3.398509
  H      -9.416409     -5.492811      1.115546
  H      -7.662540     -5.682776      1.068892
  H      -8.890733     -3.351033      0.295514
  H      -7.268963     -3.339987      1.019514
  H      -9.791593     -2.771225      2.742744
  H      -8.594665     -1.544292      2.199658
  H      -6.167506     -2.730684      3.289488
  H      -8.219318     -2.512659      4.484105
  H      -4.443262     -1.286970      9.145357
  H      -4.285150      0.107283      8.058112
  H      -2.998561     -0.234177      9.256282
  H      -2.549959     -1.023106      6.899364
  H      -2.837244     -3.074782      8.958423
  H      -1.340015     -2.237438      8.538047
  H      -1.904658     -3.145960      6.080964
  H      -0.992249     -4.117731      7.222418
  H      -1.371848     -6.232268      7.310620
  H      -2.961047     -7.003708      7.254006
  H      -2.107046     -6.861319      9.552511
  H      -1.831349     -5.134256      9.413892
  H      -4.259215     -6.452847     10.310522
  H      -3.990340     -4.718720     10.145387
  H      -5.920993     -5.323851      8.764894
  H      -5.015077     -6.613856      7.973730
  H      -4.525566     -3.603649      7.807069
  H      -5.130783     -4.643850      6.506419
  N      -4.742837     -2.485940      5.211891
  H      -5.762721     -2.460288      5.225312
  H      -4.425019     -1.626416      4.761057
  H      -4.393907     -2.441236      6.185595
  N      -5.199723     -2.983076      2.873082
  N      -7.445280     -1.678775      2.714420
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.733154551064
  N      -3.137583     -3.776543      1.752599
  C      -3.141043     -4.916518      0.885584
  C      -2.846388     -6.186541      1.645734
  N      -3.743796     -6.280635      2.833632
  C      -5.045804     -6.919768      2.573331
  C      -5.988705     -6.522656      3.704672
  N      -6.090216     -5.076669      3.803950
  Mo     -4.143050     -4.186431      3.702131
  N      -3.126490     -5.095667      5.326986
  C      -2.206392     -6.077511      4.741257
  C      -2.999108     -7.043714      3.881261
  H      -1.684684     -6.674648      5.500893
  H      -1.405404     -5.605551      4.136472
  H      -3.718347     -7.568199      4.523375
  H      -2.360380     -7.797194      3.387312
  H      -6.951504     -7.011796      3.511942
  H      -5.606669     -6.991516      4.637950
  H      -5.425724     -6.579117      1.600265
  H      -4.915245     -8.018512      2.539458
  H      -2.427994     -4.848458      0.047528
  H      -4.147092     -5.023558      0.406709
  H      -1.821726     -6.101970      2.036000
  H      -2.916347     -7.119343      1.051497
  C       1.638470     -1.626855      3.041930
  N       0.339649     -0.965907      3.043777
  C      -0.682177     -1.696406      3.794574
  C      -1.292604     -2.907924      3.083983
  C      -2.101738     -2.742522      1.769483
  C      -1.199945     -2.735833      0.518941
  C      -1.955176     -2.421134     -0.784521
  C      -2.780946     -1.134450     -0.684465
  C      -3.688160     -1.164972      0.549674
  C      -2.834406     -1.362924      1.798275
  C     -10.315103     -6.497243      6.179078
  N      -8.986227     -6.853163      5.696083
  C      -7.934459     -5.925122      6.125661
  C      -7.935600     -4.581302      5.387353
  C      -7.474596     -4.541029      3.887909
  C      -8.523768     -5.314320      3.047022
  C      -8.484797     -5.098879      1.537956
  C      -8.349207     -3.602678      1.210845
  C      -8.777547     -2.747070      2.398905
  C      -7.842883     -2.922024      3.554399
  C      -3.721981     -0.689660      8.551989
  N      -3.130034     -1.560639      7.543622
  C      -2.290068     -2.630132      8.094754
  C      -1.998415     -3.676372      7.018177
  C      -3.013827     -4.865219      6.792972
  C      -2.433590     -6.084314      7.560818
  C      -2.501135     -5.927636      9.085319
  C      -3.937340     -5.659332      9.594233
  C      -4.914099     -5.606468      8.421202
  C      -4.453607     -4.606278      7.356332
  H       2.020992     -1.865214      4.058893
  H       2.376272     -0.991472      2.531737
  H       1.572741     -2.572706      2.483984
  H       0.427566     -0.041229      3.468233
  H      -0.285470     -2.055644      4.773323
  H      -1.489501     -0.984870      4.024476
  H      -0.557130     -3.721780      2.966543
  H      -2.068309     -3.265567      3.803135
  H      -0.658622     -3.694759      0.429372
  H      -0.433046     -1.960443      0.686334
  H      -1.236043     -2.359747     -1.618969
  H      -2.647275     -3.241402     -1.030007
  H      -3.365616     -0.994534     -1.609357
  H      -2.099248     -0.267668     -0.599644
  H      -4.278074     -0.236761      0.624281
  H      -4.418917     -1.999246      0.514365
  H      -3.491512     -1.346099      2.679469
  H      -2.095651     -0.548383      1.888815
  H     -10.367578     -6.360155      7.281087
  H     -10.647823     -5.557692      5.714069
  H     -11.032320     -7.278356      5.891022
  H      -8.761672     -7.793762      6.021019
  H      -8.022274     -5.691454      7.211183
  H      -6.966643     -6.424606      5.996475
  H      -7.271542     -3.907318      5.955834
  H      -8.946758     -4.145559      5.468311
  H      -8.516699     -6.375472      3.310875
  H      -9.506590     -4.970831      3.409337
  H      -9.423385     -5.493981      1.118232
  H      -7.668251     -5.665605      1.066834
  H      -8.917398     -3.340457      0.306222
  H      -7.297439     -3.322801      1.028269
  H      -9.821697     -2.778847      2.749208
  H      -8.633039     -1.524651      2.264639
  H      -6.149677     -2.728281      3.263277
  H      -8.260149     -2.541092      4.495201
  H      -4.438396     -1.278926      9.146593
  H      -4.283946      0.116693      8.060073
  H      -2.989147     -0.232477      9.247324
  H      -2.564380     -1.015288      6.884561
  H      -2.836281     -3.068983      8.944026
  H      -1.341533     -2.233636      8.513291
  H      -1.919595     -3.143224      6.059904
  H      -1.002712     -4.111192      7.199320
  H      -1.376100     -6.224824      7.293390
  H      -2.963579     -7.000336      7.253152
  H      -2.094976     -6.841635      9.544746
  H      -1.824662     -5.115254      9.393684
  H      -4.244208     -6.433573     10.313702
  H      -3.980052     -4.700146     10.136407
  H      -5.918852     -5.320934      8.770887
  H      -5.011420     -6.611597      7.982522
  H      -4.533003     -3.600566      7.795338
  H      -5.143521     -4.647025      6.504039
  N      -4.740328     -2.497361      5.198482
  H      -5.760240     -2.467565      5.212451
  H      -4.424251     -1.642164      4.738123
  H      -4.387269     -2.446520      6.170296
  N      -5.209263     -2.976589      2.853006
  N      -7.515514     -1.659640      2.741143
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.744114262394
  N      -3.122871     -3.785947      1.774678
  C      -3.127414     -4.915713      0.892430
  C      -2.850060     -6.194265      1.643522
  N      -3.755334     -6.286000      2.824252
  C      -5.060257     -6.919143      2.563069
  C      -5.995525     -6.521963      3.700708
  N      -6.094338     -5.074771      3.805790
  Mo     -4.159595     -4.192166      3.687266
  N      -3.142219     -5.097434      5.313573
  C      -2.222369     -6.081293      4.730992
  C      -3.016100     -7.050020      3.875251
  H      -1.698740     -6.675433      5.491395
  H      -1.422540     -5.611311      4.123157
  H      -3.736734     -7.572156      4.517309
  H      -2.378042     -7.806176      3.384576
  H      -6.960557     -7.008446      3.514617
  H      -5.609780     -6.992198      4.631063
  H      -5.442620     -6.571400      1.593386
  H      -4.935085     -8.018274      2.523248
  H      -2.406717     -4.844951      0.061917
  H      -4.129368     -5.009401      0.402134
  H      -1.827616     -6.121198      2.041168
  H      -2.923385     -7.121438      1.041337
  C       1.651956     -1.637828      3.038318
  N       0.356510     -0.970145      3.043664
  C      -0.664966     -1.693045      3.802801
  C      -1.279329     -2.907468      3.100864
  C      -2.089579     -2.744718      1.788510
  C      -1.189187     -2.738273      0.535888
  C      -1.944747     -2.423547     -0.767182
  C      -2.769545     -1.137090     -0.665734
  C      -3.672505     -1.164266      0.568760
  C      -2.818479     -1.363905      1.815690
  C     -10.303212     -6.526211      6.172773
  N      -8.969435     -6.871216      5.694295
  C      -7.926384     -5.935883      6.127971
  C      -7.935978     -4.589660      5.394015
  C      -7.476380     -4.540936      3.894705
  C      -8.529441     -5.314676      3.052321
  C      -8.494638     -5.094735      1.542018
  C      -8.363584     -3.596867      1.217597
  C      -8.795121     -2.758389      2.410405
  C      -7.873723     -2.921149      3.559908
  C      -3.719568     -0.679442      8.541583
  N      -3.137310     -1.551767      7.528555
  C      -2.295186     -2.621962      8.073922
  C      -2.009714     -3.669263      6.996907
  C      -3.024166     -4.860309      6.778328
  C      -2.438743     -6.074221      7.550744
  C      -2.499058     -5.907581      9.074327
  C      -3.932944     -5.637509      9.588216
  C      -4.915289     -5.594228      8.419607
  C      -4.461388     -4.600720      7.346574
  H       2.037744     -1.874727      4.054313
  H       2.390561     -1.007767      2.522875
  H       1.578891     -2.585303      2.483953
  H       0.452800     -0.044128      3.463484
  H      -0.266020     -2.046660      4.782522
  H      -1.469675     -0.978176      4.030961
  H      -0.544880     -3.723027      2.989317
  H      -2.055350     -3.264953      3.817545
  H      -0.647640     -3.697041      0.447098
  H      -0.422243     -1.963111      0.701978
  H      -1.226481     -2.359876     -1.601896
  H      -2.635155     -3.244338     -1.014098
  H      -3.353594     -0.993709     -1.590052
  H      -2.086254     -0.271650     -0.581653
  H      -4.255501     -0.231614      0.644266
  H      -4.406620     -1.991652      0.535091
  H      -3.471559     -1.340794      2.699657
  H      -2.076778     -0.551822      1.900277
  H     -10.360785     -6.388779      7.274510
  H     -10.642846     -5.589848      5.705877
  H     -11.012567     -7.313795      5.883163
  H      -8.738215     -7.810499      6.018881
  H      -8.018726     -5.705630      7.214031
  H      -6.954427     -6.428360      6.000343
  H      -7.276712     -3.913152      5.964643
  H      -8.949931     -4.161562      5.477932
  H      -8.521512     -6.378159      3.307112
  H      -9.510996     -4.976093      3.421998
  H      -9.430327     -5.495098      1.121049
  H      -7.673974     -5.655017      1.070213
  H      -8.929018     -3.328801      0.313242
  H      -7.312600     -3.318204      1.039731
  H      -9.845403     -2.776965      2.740054
  H      -8.648061     -1.489564      2.326406
  H      -6.132568     -2.730318      3.241029
  H      -8.296384     -2.568632      4.508717
  H      -4.433393     -1.265663      9.141985
  H      -4.281364      0.129587      8.054160
  H      -2.979468     -0.225955      9.231678
  H      -2.576969     -1.006488      6.865257
  H      -2.836156     -3.059609      8.927024
  H      -1.343489     -2.226802      8.486607
  H      -1.933189     -3.138658      6.037359
  H      -1.013203     -4.103182      7.175207
  H      -1.382927     -6.215698      7.278584
  H      -2.969519     -6.993085      7.252999
  H      -2.089556     -6.817657      9.538017
  H      -1.822001     -5.092537      9.374058
  H      -4.235811     -6.406873     10.314248
  H      -3.973887     -4.674822     10.124193
  H      -5.919264     -5.309784      8.771635
  H      -5.011428     -6.602663      7.988030
  H      -4.539446     -3.592178      7.779429
  H      -5.154912     -4.645591      6.497738
  N      -4.742298     -2.511528      5.186515
  H      -5.762306     -2.478481      5.203029
  H      -4.429362     -1.658918      4.719011
  H      -4.385396     -2.455306      6.156325
  N      -5.223095     -2.973463      2.838304
  N      -7.576362     -1.649245      2.770204
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.754635690604
  N      -3.109089     -3.793014      1.796804
  C      -3.114546     -4.912471      0.898607
  C      -2.853697     -6.199627      1.640055
  N      -3.765601     -6.291019      2.814825
  C      -5.073179     -6.919564      2.553088
  C      -6.002712     -6.524238      3.696659
  N      -6.101185     -5.076259      3.808169
  Mo     -4.176949     -4.197469      3.671424
  N      -3.156831     -5.096789      5.299593
  C      -2.236278     -6.082241      4.720618
  C      -3.030442     -7.054577      3.869339
  H      -1.710316     -6.672601      5.482231
  H      -1.438254     -5.613441      4.109566
  H      -3.751880     -7.574503      4.511907
  H      -2.392531     -7.812950      3.381990
  H      -6.969182     -7.009680      3.517179
  H      -5.612100     -6.995462      4.623911
  H      -5.457560     -6.564911      1.586629
  H      -4.952324     -8.018944      2.507337
  H      -2.386117     -4.838301      0.076120
  H      -4.112150     -4.992676      0.397423
  H      -1.833124     -6.136996      2.043712
  H      -2.930251     -7.121038      1.029981
  C       1.666987     -1.650595      3.033258
  N       0.375859     -0.974779      3.045380
  C      -0.645536     -1.691141      3.811157
  C      -1.266005     -2.905898      3.115806
  C      -2.078487     -2.744621      1.806052
  C      -1.179257     -2.738250      0.551897
  C      -1.934979     -2.422450     -0.750687
  C      -2.758433     -1.135786     -0.647919
  C      -3.657873     -1.160550      0.586802
  C      -2.804316     -1.363369      1.832716
  C     -10.296320     -6.550085      6.170991
  N      -8.959084     -6.887384      5.698716
  C      -7.923819     -5.944975      6.134826
  C      -7.940285     -4.598641      5.402168
  C      -7.482475     -4.544422      3.903296
  C      -8.539532     -5.317413      3.058743
  C      -8.504619     -5.097382      1.547576
  C      -8.369961     -3.598843      1.222792
  C      -8.807204     -2.771045      2.414704
  C      -7.903086     -2.925805      3.568382
  C      -3.718873     -0.670059      8.532763
  N      -3.145014     -1.542912      7.515344
  C      -2.299966     -2.613517      8.054834
  C      -2.019967     -3.660384      6.975999
  C      -3.033124     -4.853502      6.763331
  C      -2.442569     -6.063683      7.538247
  C      -2.495692     -5.890457      9.061449
  C      -3.927557     -5.619561      9.580979
  C      -4.915636     -5.583348      8.416796
  C      -4.468239     -4.594325      7.337237
  H       2.056173     -1.889815      4.047237
  H       2.407051     -1.025383      2.514349
  H       1.585142     -2.597683      2.479211
  H       0.481270     -0.048918      3.463663
  H      -0.243858     -2.042479      4.790321
  H      -1.446458     -0.972310      4.040283
  H      -0.533060     -3.723166      3.006950
  H      -2.041989     -3.263919      3.829599
  H      -0.637839     -3.696900      0.463617
  H      -0.411986     -1.963917      0.717638
  H      -1.217584     -2.356798     -1.585382
  H      -2.624207     -3.243128     -0.998868
  H      -3.343101     -0.988938     -1.570759
  H      -2.073163     -0.272324     -0.564699
  H      -4.234580     -0.224031      0.663619
  H      -4.394906     -1.982375      0.552707
  H      -3.454183     -1.334836      2.718904
  H      -2.059271     -0.554319      1.913087
  H     -10.358532     -6.408929      7.271946
  H     -10.640819     -5.618194      5.699545
  H     -10.999156     -7.343722      5.881841
  H      -8.722421     -7.824088      6.025790
  H      -8.020450     -5.714942      7.220434
  H      -6.948943     -6.431517      6.010636
  H      -7.284532     -3.919661      5.974037
  H      -8.956066     -4.176730      5.487880
  H      -8.533048     -6.382265      3.306533
  H      -9.519336     -4.980461      3.432787
  H      -9.437100     -5.501107      1.122954
  H      -7.680331     -5.655519      1.080302
  H      -8.926699     -3.323913      0.315494
  H      -7.316116     -3.329823      1.053871
  H      -9.865046     -2.769785      2.715489
  H      -8.648023     -1.443023      2.383133
  H      -6.120777     -2.737297      3.221421
  H      -8.333312     -2.595931      4.521194
  H      -4.430076     -1.254434      9.138035
  H      -4.280930      0.141359      8.049771
  H      -2.972701     -0.219634      9.218316
  H      -2.589528     -0.997238      6.848404
  H      -2.835628     -3.051265      8.911174
  H      -1.345640     -2.219104      8.462223
  H      -1.946388     -3.130629      6.015985
  H      -1.022350     -4.093524      7.150339
  H      -1.388212     -6.205874      7.260866
  H      -2.974345     -6.984564      7.248542
  H      -2.082879     -6.797928      9.527418
  H      -1.818018     -5.073481      9.354289
  H      -4.226382     -6.385706     10.312118
  H      -3.966867     -4.654431     10.112751
  H      -5.918963     -5.300399      8.771967
  H      -5.011052     -6.594111      7.990082
  H      -4.545226     -3.583786      7.765870
  H      -5.165654     -4.642354      6.491846
  N      -4.747273     -2.524026      5.174228
  H      -5.767414     -2.489094      5.194405
  H      -4.438569     -1.673026      4.700399
  H      -4.387077     -2.461400      6.142136
  N      -5.237195     -2.975982      2.824273
  N      -7.629027     -1.648796      2.796345
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.765877516638
  N      -3.096689     -3.796436      1.818495
  C      -3.105028     -4.905875      0.904434
  C      -2.860945     -6.202058      1.635594
  N      -3.778058     -6.294129      2.805770
  C      -5.088918     -6.918002      2.544337
  C      -6.013666     -6.525755      3.693980
  N      -6.112469     -5.077785      3.812834
  Mo     -4.194420     -4.200449      3.656307
  N      -3.170415     -5.094730      5.286069
  C      -2.250039     -6.082332      4.709664
  C      -3.046027     -7.057458      3.862823
  H      -1.721726     -6.669628      5.471687
  H      -1.454063     -5.614754      4.095000
  H      -3.768000     -7.574877      4.506465
  H      -2.409057     -7.818094      3.377756
  H      -6.981560     -7.010442      3.520822
  H      -5.617636     -6.998497      4.617831
  H      -5.475131     -6.556199      1.581223
  H      -4.972343     -8.017598      2.492549
  H      -2.369261     -4.828932      0.089729
  H      -4.098603     -4.971513      0.393678
  H      -1.841662     -6.149961      2.043803
  H      -2.941849     -7.117522      1.017749
  C       1.685798     -1.670581      3.025413
  N       0.400703     -0.983645      3.046782
  C      -0.621362     -1.692787      3.818411
  C      -1.251288     -2.905132      3.128595
  C      -2.067076     -2.743125      1.822019
  C      -1.168928     -2.738338      0.566511
  C      -1.924101     -2.419818     -0.735537
  C      -2.743697     -1.131116     -0.631484
  C      -3.640835     -1.152468      0.603920
  C      -2.788115     -1.360677      1.849111
  C     -10.288987     -6.590383      6.170938
  N      -8.947474     -6.914017      5.700214
  C      -7.921402     -5.963507      6.140629
  C      -7.948747     -4.613389      5.414712
  C      -7.493782     -4.549239      3.915979
  C      -8.552007     -5.321742      3.067253
  C      -8.511970     -5.100023      1.555299
  C      -8.369817     -3.599413      1.231397
  C      -8.817404     -2.779230      2.419687
  C      -7.934292     -2.931937      3.584933
  C      -3.719242     -0.657449      8.517094
  N      -3.152298     -1.532560      7.497824
  C      -2.305059     -2.602782      8.034544
  C      -2.029230     -3.650355      6.955379
  C      -3.041449     -4.844820      6.748814
  C      -2.448441     -6.051081      7.528118
  C      -2.496628     -5.870341      9.050517
  C      -3.926885     -5.596964      9.572954
  C      -4.918619     -5.567695      8.411715
  C      -4.474897     -4.584341      7.325994
  H       2.078513     -1.915349      4.036397
  H       2.428425     -1.051158      2.503913
  H       1.592631     -2.615562      2.469869
  H       0.517092     -0.059403      3.465282
  H      -0.216737     -2.045069      4.795788
  H      -1.416596     -0.968435      4.050606
  H      -0.521310     -3.725247      3.019471
  H      -2.027212     -3.263259      3.839980
  H      -0.629461     -3.697946      0.478483
  H      -0.399715     -1.966267      0.732327
  H      -1.207110     -2.353901     -1.570188
  H      -2.614145     -3.238891     -0.984783
  H      -3.329162     -0.980043     -1.552455
  H      -2.054674     -0.271067     -0.549179
  H      -4.210266     -0.211661      0.682428
  H      -4.382285     -1.968765      0.568077
  H      -3.435054     -1.326344      2.737451
  H      -2.038141     -0.556021      1.926215
  H     -10.354272     -6.450772      7.271919
  H     -10.642418     -5.661286      5.699691
  H     -10.983768     -7.390810      5.880422
  H      -8.701556     -7.849406      6.025337
  H      -8.021071     -5.738773      7.227107
  H      -6.941858     -6.441294      6.015412
  H      -7.296622     -3.933108      5.989356
  H      -8.967282     -4.199161      5.504774
  H      -8.545487     -6.388888      3.307608
  H      -9.531638     -4.987235      3.444423
  H      -9.439935     -5.506513      1.123343
  H      -7.681873     -5.656877      1.095218
  H      -8.913020     -3.315625      0.318611
  H      -7.310192     -3.344116      1.075711
  H      -9.883205     -2.755062      2.686106
  H      -8.643622     -1.377295      2.447044
  H      -6.118296     -2.743419      3.208947
  H      -8.374198     -2.621047      4.539308
  H      -4.428653     -1.239084      9.126918
  H      -4.280925      0.155428      8.036238
  H      -2.968351     -0.208721      9.198576
  H      -2.600229     -0.987851      6.827405
  H      -2.836718     -3.039599      8.893750
  H      -1.348851     -2.208420      8.437599
  H      -1.957466     -3.122152      5.994742
  H      -1.031010     -4.083057      7.127082
  H      -1.395381     -6.195291      7.247606
  H      -2.981885     -6.973398      7.246084
  H      -2.082482     -6.775277      9.519852
  H      -1.817957     -5.051998      9.337143
  H      -4.223618     -6.359092     10.308981
  H      -3.964431     -4.629114     10.099761
  H      -5.921395     -5.284889      8.768100
  H      -5.013911     -6.580760      7.990206
  H      -4.550459     -3.571630      7.749600
  H      -5.174926     -4.635942      6.483156
  N      -4.751799     -2.532011      5.164787
  H      -5.772103     -2.495003      5.189610
  H      -4.447003     -1.682030      4.685885
  H      -4.388426     -2.463524      6.130713
  N      -5.251141     -2.979006      2.812761
  N      -7.676267     -1.652048      2.826444
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.779174605741
  N      -3.086993     -3.797940      1.836857
  C      -3.096697     -4.899719      0.909164
  C      -2.867426     -6.202914      1.631942
  N      -3.789294     -6.296177      2.798431
  C      -5.103621     -6.917064      2.539236
  C      -6.024820     -6.528004      3.694929
  N      -6.126557     -5.080584      3.819406
  Mo     -4.210651     -4.201690      3.640581
  N      -3.181932     -5.090607      5.272679
  C      -2.261201     -6.079971      4.699193
  C      -3.059112     -7.058420      3.857398
  H      -1.730450     -6.663952      5.461781
  H      -1.467450     -5.613364      4.080863
  H      -3.780963     -7.573415      4.502783
  H      -2.422967     -7.821011      3.374289
  H      -6.993531     -7.013534      3.528768
  H      -5.621997     -7.001018      4.615530
  H      -5.492202     -6.550436      1.578864
  H      -4.989803     -8.016840      2.483721
  H      -2.354222     -4.820540      0.101780
  H      -4.086001     -4.952997      0.389990
  H      -1.849453     -6.158490      2.044095
  H      -2.951181     -7.113562      1.007961
  C       1.703719     -1.686728      3.019525
  N       0.423688     -0.990294      3.049869
  C      -0.599577     -1.694330      3.824595
  C      -1.238386     -2.903180      3.138142
  C      -2.057296     -2.740743      1.833873
  C      -1.158958     -2.738516      0.578085
  C      -1.911875     -2.417622     -0.724624
  C      -2.726986     -1.125938     -0.621190
  C      -3.624107     -1.143264      0.614370
  C      -2.773304     -1.357007      1.860098
  C     -10.287773     -6.627393      6.174689
  N      -8.942694     -6.938344      5.706262
  C      -7.925569     -5.979495      6.149897
  C      -7.962678     -4.626872      5.429039
  C      -7.509599     -4.556008      3.931148
  C      -8.567694     -5.328136      3.077186
  C      -8.517224     -5.105419      1.564112
  C      -8.361309     -3.602703      1.239386
  C      -8.823010     -2.784919      2.419406
  C      -7.964686     -2.941612      3.603852
  C      -3.721624     -0.647917      8.505520
  N      -3.159340     -1.523458      7.484159
  C      -2.309542     -2.593412      8.017720
  C      -2.036894     -3.639968      6.936727
  C      -3.047792     -4.835573      6.734741
  C      -2.451447     -6.039506      7.515717
  C      -2.494392     -5.855340      9.038004
  C      -3.923462     -5.581591      9.564489
  C      -4.919301     -5.556694      8.406346
  C      -4.480052     -4.575922      7.316385
  H       2.098567     -1.938284      4.027677
  H       2.449216     -1.071777      2.497578
  H       1.601126     -2.628480      2.460445
  H       0.548843     -0.068506      3.470809
  H      -0.192770     -2.049295      4.800031
  H      -1.389672     -0.964879      4.060469
  H      -0.511127     -3.726131      3.027880
  H      -2.014233     -3.261015      3.847010
  H      -0.621656     -3.699350      0.491537
  H      -0.387837     -1.968749      0.744542
  H      -1.194166     -2.352520     -1.558305
  H      -2.603078     -3.234743     -0.975112
  H      -3.312302     -0.970661     -1.540850
  H      -2.033702     -0.269897     -0.539283
  H      -4.186390     -0.198208      0.693652
  H      -4.370462     -1.954838      0.575402
  H      -3.418291     -1.316671      2.749996
  H      -2.018137     -0.556972      1.934566
  H     -10.355879     -6.487879      7.275497
  H     -10.649458     -5.701829      5.702477
  H     -10.974842     -7.434566      5.883639
  H      -8.687584     -7.871582      6.030952
  H      -8.028020     -5.758394      7.236760
  H      -6.941880     -6.448863      6.024424
  H      -7.313840     -3.945210      6.006326
  H      -8.983320     -4.219124      5.521681
  H      -8.562649     -6.397496      3.310629
  H      -9.547604     -4.994617      3.455608
  H      -9.439847     -5.513186      1.121462
  H      -7.680309     -5.663795      1.115599
  H      -8.885317     -3.308312      0.318266
  H      -7.292962     -3.367529      1.101412
  H      -9.896815     -2.735368      2.646063
  H      -8.629837     -1.292700      2.511546
  H      -6.124603     -2.750801      3.197570
  H      -8.415976     -2.643966      4.556947
  H      -4.429465     -1.228726      9.118059
  H      -4.283336      0.166356      8.027083
  H      -2.967678     -0.200616      9.184506
  H      -2.609951     -0.978671      6.811513
  H      -2.837517     -3.030868      8.878849
  H      -1.352075     -2.198878      8.417610
  H      -1.967225     -3.111585      5.976326
  H      -1.037865     -4.072349      7.105036
  H      -1.399413     -6.184545      7.231341
  H      -2.986175     -6.962766      7.239117
  H      -2.078231     -6.758973      9.508362
  H      -1.815041     -5.036014      9.320281
  H      -4.217485     -6.342001     10.303626
  H      -3.959839     -4.612391     10.088881
  H      -5.921752     -5.275188      8.765038
  H      -5.014297     -6.571026      7.987399
  H      -4.554959     -3.562046      7.737293
  H      -5.183164     -4.630101      6.476204
  N      -4.758498     -2.534794      5.152680
  H      -5.779100     -2.496113      5.181449
  H      -4.457430     -1.685417      4.669216
  H      -4.393451     -2.459279      6.117194
  N      -5.263449     -2.985126      2.797273
  N      -7.714107     -1.664064      2.852344
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.796834850466
  N      -3.074783     -3.798321      1.844648
  C      -3.095123     -4.897424      0.911866
  C      -2.880184     -6.206730      1.630531
  N      -3.802365     -6.297052      2.797557
  C      -5.120724     -6.912365      2.541047
  C      -6.040453     -6.523147      3.698883
  N      -6.145508     -5.076739      3.827611
  Mo     -4.215753     -4.199257      3.630047
  N      -3.185565     -5.088984      5.266367
  C      -2.269423     -6.082849      4.693957
  C      -3.074011     -7.059955      3.856665
  H      -1.738997     -6.667325      5.456093
  H      -1.475713     -5.620396      4.072104
  H      -3.796597     -7.569728      4.505254
  H      -2.442514     -7.826750      3.373516
  H      -7.009238     -7.009568      3.534974
  H      -5.633790     -6.997511      4.617710
  H      -5.509767     -6.543464      1.581858
  H      -5.010231     -8.012374      2.484738
  H      -2.349004     -4.821366      0.107518
  H      -4.084106     -4.937790      0.390354
  H      -1.861535     -6.172193      2.042662
  H      -2.972125     -7.114470      1.003663
  C       1.718866     -1.697842      3.010356
  N       0.442232     -0.996313      3.047760
  C      -0.580358     -1.698247      3.825321
  C      -1.224022     -2.905743      3.142003
  C      -2.044213     -2.742117      1.838800
  C      -1.145100     -2.740325      0.584163
  C      -1.893059     -2.415335     -0.720217
  C      -2.705944     -1.121949     -0.616021
  C      -3.608332     -1.141658      0.618754
  C      -2.760012     -1.359777      1.866338
  C     -10.279320     -6.688409      6.180166
  N      -8.931114     -6.976992      5.702530
  C      -7.924786     -6.009770      6.152115
  C      -7.980953     -4.648185      5.445584
  C      -7.533000     -4.560481      3.946161
  C      -8.583109     -5.328511      3.081820
  C      -8.513708     -5.095371      1.570305
  C      -8.344285     -3.591171      1.256030
  C      -8.827010     -2.771926      2.430945
  C      -8.002430     -2.948175      3.629568
  C      -3.728150     -0.638379      8.483238
  N      -3.165923     -1.516982      7.464336
  C      -2.313912     -2.583716      8.001614
  C      -2.039550     -3.633389      6.924343
  C      -3.050354     -4.828977      6.727291
  C      -2.457107     -6.030025      7.514533
  C      -2.501303     -5.840012      9.035439
  C      -3.929953     -5.562721      9.558527
  C      -4.923574     -5.541593      8.399182
  C      -4.482439     -4.565843      7.306228
  H       2.116861     -1.954221      4.015954
  H       2.464457     -1.084042      2.487172
  H       1.610046     -2.637102      2.449026
  H       0.572308     -0.076095      3.469754
  H      -0.171840     -2.054994      4.799333
  H      -1.366969     -0.966225      4.063452
  H      -0.499246     -3.730198      3.028477
  H      -2.000757     -3.261458      3.852266
  H      -0.609053     -3.701819      0.497249
  H      -0.373003     -1.971712      0.754317
  H      -1.171360     -2.350072     -1.551567
  H      -2.586380     -3.230368     -0.975677
  H      -3.289110     -0.964230     -1.538062
  H      -2.011238     -0.266014     -0.530366
  H      -4.170066     -0.196600      0.699328
  H      -4.356285     -1.953440      0.573704
  H      -3.405528     -1.320045      2.755862
  H      -2.003889     -0.560780      1.943310
  H     -10.345157     -6.560669      7.282861
  H     -10.655491     -5.762613      5.718139
  H     -10.956827     -7.501499      5.884518
  H      -8.662261     -7.910525      6.016727
  H      -8.026345     -5.802677      7.242460
  H      -6.934095     -6.464598      6.016813
  H      -7.336232     -3.966356      6.026809
  H      -9.006208     -4.251130      5.546556
  H      -8.576689     -6.399699      3.307257
  H      -9.565877     -4.999032      3.455794
  H      -9.428984     -5.499403      1.110435
  H      -7.670545     -5.654416      1.134855
  H      -8.845181     -3.288211      0.324924
  H      -7.270622     -3.369396      1.141641
  H      -9.904740     -2.704861      2.624334
  H      -8.628211     -1.179855      2.612474
  H      -6.155474     -2.745696      3.193466
  H      -8.469313     -2.660537      4.579037
  H      -4.435022     -1.217556      9.097949
  H      -4.290756      0.174087      8.002472
  H      -2.974048     -0.188322      9.160566
  H      -2.617445     -0.974129      6.789842
  H      -2.841459     -3.019314      8.863805
  H      -1.357298     -2.185846      8.400586
  H      -1.970142     -3.108122      5.962273
  H      -1.040207     -4.064377      7.093832
  H      -1.405498     -6.178079      7.232603
  H      -2.993399     -6.953306      7.241049
  H      -2.087497     -6.742179      9.509318
  H      -1.821051     -5.020682      9.315787
  H      -4.225784     -6.319633     10.299815
  H      -3.965754     -4.591558     10.078989
  H      -5.925856     -5.258112      8.754888
  H      -5.018895     -6.557221      7.984145
  H      -4.556797     -3.550279      7.722825
  H      -5.184656     -4.623537      6.465839
  N      -4.750763     -2.521364      5.140075
  H      -5.770945     -2.477709      5.173047
  H      -4.448232     -1.674455      4.653427
  H      -4.382494     -2.442801      6.103274
  N      -5.269272     -2.983719      2.773340
  N      -7.744004     -1.677035      2.880144
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.810206157243
  N      -3.064854     -3.800007      1.846040
  C      -3.089336     -4.898376      0.911217
  C      -2.883122     -6.209272      1.630379
  N      -3.806613     -6.295814      2.796997
  C      -5.126119     -6.910564      2.542472
  C      -6.046504     -6.521533      3.700658
  N      -6.158921     -5.075292      3.829760
  Mo     -4.222634     -4.195046      3.615200
  N      -3.189217     -5.075355      5.258766
  C      -2.273254     -6.071171      4.690629
  C      -3.079214     -7.053158      3.860195
  H      -1.741651     -6.651517      5.455056
  H      -1.480893     -5.611499      4.064929
  H      -3.801620     -7.558223      4.512491
  H      -2.448660     -7.823232      3.380849
  H      -7.013524     -7.012732      3.540164
  H      -5.635191     -6.992934      4.619065
  H      -5.515759     -6.542074      1.583361
  H      -5.015605     -8.010630      2.486948
  H      -2.339370     -4.825251      0.110132
  H      -4.076347     -4.932257      0.386374
  H      -1.864956     -6.179006      2.043220
  H      -2.978448     -7.116391      1.003169
  C       1.728456     -1.699902      2.996336
  N       0.453531     -0.993986      3.030572
  C      -0.570969     -1.688188      3.813214
  C      -1.215854     -2.899326      3.138481
  C      -2.035171     -2.742392      1.833722
  C      -1.131434     -2.748266      0.581965
  C      -1.870028     -2.424555     -0.727912
  C      -2.678998     -1.127358     -0.631704
  C      -3.589537     -1.141435      0.599197
  C      -2.749337     -1.359527      1.852764
  C     -10.286152     -6.701739      6.175815
  N      -8.936985     -6.987481      5.704140
  C      -7.935910     -6.017612      6.157707
  C      -7.995334     -4.656423      5.452824
  C      -7.551204     -4.567832      3.952965
  C      -8.597516     -5.338540      3.087840
  C      -8.520283     -5.105700      1.576731
  C      -8.345502     -3.602401      1.262119
  C      -8.839399     -2.778925      2.430356
  C      -8.037704     -2.960757      3.636684
  C      -3.719023     -0.652455      8.555826
  N      -3.171945     -1.512167      7.513230
  C      -2.310473     -2.586612      8.019411
  C      -2.046398     -3.618047      6.920979
  C      -3.055104     -4.814443      6.719949
  C      -2.457803     -6.016726      7.503430
  C      -2.499327     -5.831620      9.025303
  C      -3.928032     -5.559284      9.552025
  C      -4.923628     -5.537437      8.394209
  C      -4.487739     -4.557177      7.302367
  H       2.126324     -1.952383      4.002996
  H       2.475771     -1.091424      2.469358
  H       1.616651     -2.641213      2.439967
  H       0.586576     -0.072028      3.446557
  H      -0.163149     -2.039451      4.789889
  H      -1.356289     -0.952633      4.046241
  H      -0.491216     -3.724767      3.028183
  H      -1.993182     -3.252040      3.849968
  H      -0.597595     -3.712026      0.500990
  H      -0.357848     -1.981062      0.753738
  H      -1.142300     -2.363995     -1.555157
  H      -2.564866     -3.238147     -0.986327
  H      -3.256409     -0.970555     -1.558187
  H      -1.982363     -0.272307     -0.544247
  H      -4.148793     -0.194170      0.674683
  H      -4.339400     -1.951580      0.549820
  H      -3.398544     -1.314593      2.739596
  H      -1.991366     -0.562225      1.930515
  H     -10.355926     -6.571133      7.277913
  H     -10.662613     -5.779103      5.710727
  H     -10.959860     -7.516995      5.879196
  H      -8.667403     -7.918941      6.020065
  H      -8.040598     -5.811615      7.247920
  H      -6.943839     -6.467818      6.024674
  H      -7.350806     -3.974627      6.033578
  H      -9.020507     -4.261555      5.555612
  H      -8.587990     -6.409534      3.312815
  H      -9.582128     -5.012382      3.459371
  H      -9.430718     -5.512674      1.108678
  H      -7.671648     -5.664027      1.152122
  H      -8.833585     -3.298350      0.324401
  H      -7.269258     -3.389427      1.161451
  H      -9.918961     -2.695541      2.598119
  H      -8.638687     -1.118786      2.682601
  H      -6.181138     -2.748776      3.175898
  H      -8.516737     -2.680395      4.581650
  H      -4.415541     -1.243386      9.171966
  H      -4.289168      0.168135      8.098120
  H      -2.955293     -0.213145      9.227880
  H      -2.633975     -0.957067      6.840294
  H      -2.826015     -3.038038      8.881323
  H      -1.349733     -2.193165      8.412292
  H      -1.989419     -3.078293      5.965083
  H      -1.042992     -4.049148      7.072490
  H      -1.406374     -6.162822      7.218555
  H      -2.993245     -6.940139      7.228738
  H      -2.082100     -6.734605      9.495707
  H      -1.820557     -5.011474      9.306770
  H      -4.220399     -6.319162     10.292132
  H      -3.965907     -4.589466     10.075302
  H      -5.926582     -5.258191      8.752496
  H      -5.016082     -6.552316      7.976664
  H      -4.565067     -3.542727      7.721951
  H      -5.191454     -4.614392      6.462964
  N      -4.750255     -2.506091      5.118007
  H      -5.769743     -2.465314      5.158449
  H      -4.455709     -1.662003      4.621286
  H      -4.374637     -2.415882      6.078422
  N      -5.279183     -2.989317      2.742500
  N      -7.779565     -1.695591      2.885976
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.822965530986
  N      -3.050866     -3.801389      1.854923
  C      -3.085465     -4.891774      0.911095
  C      -2.894002     -6.211240      1.622046
  N      -3.818654     -6.297858      2.787631
  C      -5.141767     -6.904483      2.530134
  C      -6.060930     -6.520371      3.691672
  N      -6.175881     -5.074623      3.832011
  Mo     -4.229587     -4.198397      3.603944
  N      -3.195108     -5.080460      5.249170
  C      -2.283639     -6.079226      4.680173
  C      -3.095570     -7.058147      3.851518
  H      -1.752088     -6.661169      5.443333
  H      -1.491607     -5.622218      4.052067
  H      -3.820326     -7.558519      4.504711
  H      -2.469410     -7.832045      3.372334
  H      -7.027433     -7.012459      3.531512
  H      -5.646080     -6.996805      4.606400
  H      -5.530509     -6.527010      1.574257
  H      -5.036001     -8.004440      2.466177
  H      -2.330685     -4.819599      0.114625
  H      -4.071015     -4.911084      0.381791
  H      -1.875427     -6.193669      2.035468
  H      -2.998206     -7.112243      0.988329
  C       1.748942     -1.724780      3.007678
  N       0.478967     -1.009844      3.041668
  C      -0.551624     -1.698596      3.823656
  C      -1.202127     -2.907025      3.149054
  C      -2.019235     -2.744753      1.844103
  C      -1.108645     -2.752288      0.597441
  C      -1.832397     -2.414710     -0.715769
  C      -2.632048     -1.112194     -0.617631
  C      -3.554708     -1.127765      0.604940
  C      -2.727494     -1.359571      1.863959
  C     -10.265745     -6.753746      6.190439
  N      -8.912044     -7.020123      5.718082
  C      -7.923393     -6.036997      6.172915
  C      -8.001777     -4.672687      5.472968
  C      -7.570132     -4.573229      3.969079
  C      -8.618715     -5.336970      3.103655
  C      -8.544800     -5.092199      1.592215
  C      -8.367496     -3.588732      1.285955
  C      -8.858796     -2.768588      2.460349
  C      -8.074443     -2.967412      3.664873
  C      -3.762225     -0.630091      8.481803
  N      -3.205577     -1.502269      7.453643
  C      -2.338204     -2.563261      7.979678
  C      -2.060495     -3.606578      6.897048
  C      -3.059463     -4.812443      6.708048
  C      -2.453483     -6.007142      7.497555
  C      -2.493887     -5.816509      9.018540
  C      -3.923688     -5.549861      9.545848
  C      -4.921405     -5.538785      8.389477
  C      -4.493198     -4.561117      7.291543
  H       2.144716     -1.982701      4.014912
  H       2.501365     -1.119325      2.482057
  H       1.630377     -2.664149      2.449161
  H       0.619443     -0.089072      3.458179
  H      -0.147248     -2.052363      4.801635
  H      -1.332765     -0.958638      4.055068
  H      -0.480677     -3.734669      3.036943
  H      -1.981157     -3.259267      3.858614
  H      -0.581604     -3.719762      0.515109
  H      -0.330015     -1.992527      0.779152
  H      -1.095636     -2.355229     -1.535262
  H      -2.531497     -3.220177     -0.986808
  H      -3.199537     -0.945851     -1.547934
  H      -1.930972     -0.262586     -0.518390
  H      -4.108722     -0.177852      0.682116
  H      -4.308324     -1.931827      0.541909
  H      -3.382642     -1.314740      2.746241
  H      -1.965572     -0.567212      1.951317
  H     -10.335927     -6.622920      7.292669
  H     -10.656621     -5.836451      5.724366
  H     -10.928222     -7.579709      5.895376
  H      -8.629464     -7.948844      6.033160
  H      -8.028943     -5.836737      7.264326
  H      -6.924355     -6.472628      6.037206
  H      -7.358263     -3.987825      6.050969
  H      -9.030386     -4.287418      5.585889
  H      -8.606323     -6.409234      3.321275
  H      -9.602485     -5.015003      3.481817
  H      -9.454343     -5.496475      1.120427
  H      -7.694559     -5.647694      1.166201
  H      -8.852005     -3.276535      0.347734
  H      -7.291047     -3.383821      1.189223
  H      -9.937259     -2.662159      2.611221
  H      -8.649530     -1.055448      2.803908
  H      -6.206417     -2.747513      3.174522
  H      -8.561134     -2.701991      4.610321
  H      -4.457750     -1.215243      9.103530
  H      -4.335528      0.180739      8.010011
  H      -3.002645     -0.176717      9.151463
  H      -2.668730     -0.952797      6.775789
  H      -2.855473     -3.007174      8.843812
  H      -1.382510     -2.156795      8.373074
  H      -2.004228     -3.078251      5.935321
  H      -1.054517     -4.026748      7.056879
  H      -1.401636     -6.149136      7.211454
  H      -2.984661     -6.934845      7.228591
  H      -2.071196     -6.715634      9.492012
  H      -1.818782     -4.991876      9.295879
  H      -4.210766     -6.308007     10.290283
  H      -3.966332     -4.577825     10.064569
  H      -5.925663     -5.263935      8.747936
  H      -5.008786     -6.556212      7.977261
  H      -4.575869     -3.544884      7.705880
  H      -5.198301     -4.626298      6.453628
  N      -4.734999     -2.504587      5.112273
  H      -5.753826     -2.459084      5.161128
  H      -4.441542     -1.662598      4.612202
  H      -4.351220     -2.415419      6.069038
  N      -5.286505     -2.990631      2.723755
  N      -7.817198     -1.701724      2.920823
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.831047075662
  N      -3.042020     -3.801406      1.854656
  C      -3.078307     -4.889983      0.908154
  C      -2.895093     -6.211496      1.619408
  N      -3.822544     -6.294863      2.783512
  C      -5.146529     -6.899911      2.524049
  C      -6.067885     -6.517682      3.685140
  N      -6.187595     -5.072090      3.827408
  Mo     -4.238133     -4.194108      3.589068
  N      -3.203578     -5.067208      5.241445
  C      -2.292202     -6.069167      4.678020
  C      -3.103699     -7.051266      3.852774
  H      -1.761811     -6.648316      5.444165
  H      -1.499368     -5.615162      4.048508
  H      -3.830793     -7.546995      4.506940
  H      -2.477715     -7.828611      3.378740
  H      -7.032931     -7.013052      3.525762
  H      -5.651239     -6.992888      4.599720
  H      -5.533868     -6.519717      1.568591
  H      -5.041757     -7.999863      2.457641
  H      -2.318778     -4.819996      0.115736
  H      -4.061201     -4.903741      0.374173
  H      -1.877028     -6.198977      2.034189
  H      -3.002465     -7.111328      0.984554
  C       1.755148     -1.731462      2.993443
  N       0.488677     -1.010043      3.025872
  C      -0.543817     -1.689533      3.813752
  C      -1.197217     -2.900306      3.146721
  C      -2.011648     -2.742969      1.839402
  C      -1.094621     -2.758062      0.597052
  C      -1.807604     -2.421448     -0.722179
  C      -2.602995     -1.115190     -0.633012
  C      -3.534109     -1.124564      0.583885
  C      -2.717525     -1.356775      1.849971
  C     -10.235706     -6.800298      6.202198
  N      -8.875680     -7.044669      5.731600
  C      -7.902818     -6.041241      6.182395
  C      -8.005093     -4.678012      5.478982
  C      -7.583732     -4.576742      3.972339
  C      -8.633762     -5.344112      3.112257
  C      -8.565580     -5.100689      1.599443
  C      -8.391365     -3.597896      1.286944
  C      -8.877998     -2.774287      2.460193
  C      -8.101437     -2.975452      3.666834
  C      -3.725715     -0.638405      8.557155
  N      -3.190622     -1.495723      7.506258
  C      -2.328188     -2.573534      8.003038
  C      -2.066935     -3.600114      6.899261
  C      -3.073106     -4.797966      6.700746
  C      -2.480050     -5.997373      7.491374
  C      -2.527197     -5.808763      9.011917
  C      -3.956836     -5.532914      9.531550
  C      -4.947525     -5.513524      8.370184
  C      -4.506914     -4.537784      7.277286
  H       2.152154     -1.985156      4.000798
  H       2.508763     -1.132940      2.462555
  H       1.631261     -2.673338      2.441088
  H       0.634807     -0.087543      3.435694
  H      -0.139871     -2.038369      4.793612
  H      -1.322440     -0.945375      4.040754
  H      -0.476594     -3.729650      3.038614
  H      -1.977573     -3.250457      3.855970
  H      -0.570506     -3.727977      0.521195
  H      -0.314278     -2.000576      0.781354
  H      -1.064522     -2.366654     -1.536495
  H      -2.507580     -3.225374     -0.996776
  H      -3.163863     -0.949676     -1.567826
  H      -1.900038     -0.266971     -0.531520
  H      -4.085053     -0.172136      0.655239
  H      -4.289379     -1.926071      0.515471
  H      -3.377862     -1.306958      2.728338
  H      -1.953772     -0.566383      1.939672
  H     -10.307360     -6.663656      7.303718
  H     -10.644318     -5.891825      5.729736
  H     -10.884102     -7.641292      5.912880
  H      -8.575917     -7.968069      6.051656
  H      -8.010289     -5.840478      7.273521
  H      -6.894741     -6.459814      6.047037
  H      -7.365619     -3.983522      6.050755
  H      -9.039053     -4.305671      5.597752
  H      -8.616670     -6.416335      3.330670
  H      -9.617627     -5.025621      3.494238
  H      -9.474584     -5.510313      1.129553
  H      -7.712455     -5.653798      1.175369
  H      -8.877348     -3.286830      0.348356
  H      -7.314185     -3.397490      1.188525
  H      -9.955826     -2.650827      2.598771
  H      -8.658075     -1.029452      2.850822
  H      -6.226025     -2.750415      3.157284
  H      -8.593526     -2.715026      4.609850
  H      -4.418935     -1.227933      9.177432
  H      -4.295317      0.186697      8.107555
  H      -2.954205     -0.205665      9.224609
  H      -2.655819     -0.939007      6.833350
  H      -2.841697     -3.028526      8.863704
  H      -1.366329     -2.182264      8.395169
  H      -2.014374     -3.057649      5.944911
  H      -1.062129     -4.029322      7.044827
  H      -1.428757     -6.147158      7.210426
  H      -3.016630     -6.920515      7.218172
  H      -2.113845     -6.711252      9.485267
  H      -1.848232     -4.989541      9.294985
  H      -4.252946     -6.289439     10.272582
  H      -3.995495     -4.561419     10.051799
  H      -5.951026     -5.232507      8.723486
  H      -5.039807     -6.529645      7.955302
  H      -4.584554     -3.521791      7.693244
  H      -5.207466     -4.596596      6.435876
  N      -4.734833     -2.492638      5.092680
  H      -5.752990     -2.451390      5.150677
  H      -4.451683     -1.652874      4.582342
  H      -4.342441     -2.392872      6.045889
  N      -5.296722     -2.995554      2.697323
  N      -7.847202     -1.712951      2.920300
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.838944774666
  N      -3.028304     -3.803752      1.861346
  C      -3.071703     -4.886707      0.907776
  C      -2.897678     -6.213182      1.613896
  N      -3.823513     -6.295066      2.779311
  C      -5.149813     -6.897075      2.520153
  C      -6.071724     -6.518337      3.682927
  N      -6.195198     -5.073092      3.830814
  Mo     -4.241919     -4.195014      3.578277
  N      -3.203864     -5.062035      5.233291
  C      -2.291412     -6.062501      4.670286
  C      -3.104455     -7.048222      3.850255
  H      -1.757135     -6.638460      5.435953
  H      -1.502493     -5.607801      4.036714
  H      -3.830802     -7.540764      4.507239
  H      -2.479594     -7.827620      3.378128
  H      -7.035629     -7.016366      3.524960
  H      -5.652179     -6.994418      4.595759
  H      -5.537305     -6.511298      1.566981
  H      -5.047504     -7.996924      2.448058
  H      -2.309035     -4.817889      0.118569
  H      -4.053030     -4.890941      0.371349
  H      -1.878649     -6.209509      2.026016
  H      -3.013171     -7.109258      0.975227
  C       1.771650     -1.752084      2.984189
  N       0.511052     -1.020653      3.018453
  C      -0.524482     -1.690790      3.810427
  C      -1.184781     -2.900468      3.148790
  C      -1.998744     -2.743477      1.841433
  C      -1.076986     -2.763831      0.602278
  C      -1.779749     -2.422425     -0.720911
  C      -2.568208     -1.111746     -0.635432
  C      -3.506840     -1.117695      0.576120
  C      -2.700776     -1.356035      1.847850
  C     -10.242065     -6.781436      6.188866
  N      -8.884254     -7.039494      5.731397
  C      -7.910476     -6.046792      6.192685
  C      -8.003527     -4.683598      5.496248
  C      -7.592323     -4.581803      3.987469
  C      -8.648620     -5.348228      3.134794
  C      -8.590161     -5.106477      1.620490
  C      -8.418548     -3.604722      1.300919
  C      -8.893691     -2.778075      2.475871
  C      -8.121983     -2.985275      3.683672
  C      -3.786294     -0.644681      8.565445
  N      -3.248537     -1.493189      7.507656
  C      -2.360342     -2.556853      7.994224
  C      -2.088593     -3.574790      6.884988
  C      -3.074050     -4.790278      6.691968
  C      -2.457698     -5.981908      7.480188
  C      -2.501727     -5.798600      9.002105
  C      -3.935264     -5.546067      9.528605
  C      -4.932104     -5.539549      8.371108
  C      -4.511634     -4.554158      7.275752
  H       2.169495     -2.007273      3.990675
  H       2.528149     -1.160026      2.450456
  H       1.639297     -2.693774      2.434029
  H       0.666078     -0.098369      3.424737
  H      -0.121041     -2.038622      4.790721
  H      -1.298217     -0.941087      4.035592
  H      -0.466980     -3.732340      3.040758
  H      -1.965149     -3.249600      3.857426
  H      -0.558030     -3.736741      0.529071
  H      -0.293024     -2.011039      0.790981
  H      -1.030839     -2.370777     -1.530285
  H      -2.482368     -3.222346     -1.001329
  H      -3.123242     -0.942985     -1.573272
  H      -1.861639     -0.266826     -0.529545
  H      -4.053000     -0.162426      0.645472
  H      -4.264999     -1.914904      0.499199
  H      -3.365607     -1.303397      2.722817
  H      -1.934126     -0.568957      1.942241
  H     -10.322968     -6.641245      7.288925
  H     -10.635218     -5.873111      5.712705
  H     -10.893736     -7.614499      5.893890
  H      -8.596938     -7.962213      6.053718
  H      -8.022396     -5.849751      7.283834
  H      -6.906464     -6.468957      6.059423
  H      -7.356790     -3.997797      6.067529
  H      -9.032009     -4.304379      5.621672
  H      -8.629825     -6.420162      3.353306
  H      -9.629898     -5.030008      3.523150
  H      -9.500098     -5.520329      1.155143
  H      -7.736122     -5.658048      1.196134
  H      -8.909394     -3.293575      0.364209
  H      -7.340897     -3.411105      1.196293
  H      -9.969578     -2.631769      2.603860
  H      -8.653811     -1.003527      2.918402
  H      -6.239921     -2.756677      3.150403
  H      -8.617680     -2.730927      4.625645
  H      -4.461996     -1.246148      9.194153
  H      -4.375571      0.171990      8.123338
  H      -3.013255     -0.198411      9.223484
  H      -2.730905     -0.925421      6.829878
  H      -2.858403     -3.024412      8.857815
  H      -1.402145     -2.148198      8.379442
  H      -2.053735     -3.027458      5.931790
  H      -1.074147     -3.986226      7.020296
  H      -1.404373     -6.115477      7.193461
  H      -2.981560     -6.913190      7.208860
  H      -2.071840     -6.697044      9.472341
  H      -1.833853     -4.969681      9.283896
  H      -4.216576     -6.309272     10.271095
  H      -3.987528     -4.575721     10.050171
  H      -5.939699     -5.274982      8.729698
  H      -5.010506     -6.556681      7.955502
  H      -4.604261     -3.539467      7.692939
  H      -5.215630     -4.621927      6.437044
  N      -4.718084     -2.486893      5.082578
  H      -5.734547     -2.450918      5.159546
  H      -4.450549     -1.648967      4.560191
  H      -4.309074     -2.376709      6.027861
  N      -5.302371     -3.003762      2.679853
  N      -7.870555     -1.725577      2.935206
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.845446689345
  N      -3.019537     -3.803578      1.869738
  C      -3.067435     -4.878484      0.907460
  C      -2.905802     -6.212064      1.606745
  N      -3.834623     -6.294261      2.769896
  C      -5.161908     -6.891294      2.503154
  C      -6.087056     -6.519724      3.665785
  N      -6.213510     -5.075157      3.823260
  Mo     -4.256664     -4.196521      3.566352
  N      -3.220176     -5.060295      5.225955
  C      -2.309437     -6.063788      4.665416
  C      -3.122687     -7.048484      3.844611
  H      -1.776367     -6.639830      5.432019
  H      -1.519653     -5.610763      4.031591
  H      -3.853342     -7.537087      4.499789
  H      -2.498893     -7.830950      3.376050
  H      -7.049476     -7.019285      3.503786
  H      -5.668312     -7.000397      4.576838
  H      -5.545968     -6.496064      1.552382
  H      -5.062310     -7.990660      2.421406
  H      -2.298577     -4.809594      0.124192
  H      -4.045789     -4.871482      0.364889
  H      -1.886890     -6.219973      2.020032
  H      -3.028297     -7.102264      0.961849
  C       1.780571     -1.772976      3.000880
  N       0.525867     -1.030244      3.030289
  C      -0.518451     -1.690767      3.821835
  C      -1.182719     -2.899251      3.161145
  C      -1.991953     -2.740778      1.851156
  C      -1.062293     -2.762424      0.618077
  C      -1.751365     -2.413225     -0.709497
  C      -2.535387     -1.100025     -0.626032
  C      -3.485034     -1.107578      0.575980
  C      -2.692939     -1.353590      1.854601
  C     -10.202446     -6.855999      6.192694
  N      -8.833841     -7.080822      5.742455
  C      -7.885816     -6.058502      6.201601
  C      -8.011572     -4.696695      5.501732
  C      -7.611294     -4.589332      3.989932
  C      -8.670788     -5.355448      3.141418
  C      -8.620005     -5.111748      1.626786
  C      -8.455902     -3.609280      1.304901
  C      -8.922255     -2.783427      2.484393
  C      -8.154379     -2.996060      3.690698
  C      -3.729138     -0.618807      8.557449
  N      -3.212387     -1.474951      7.496510
  C      -2.343296     -2.554061      7.979931
  C      -2.089732     -3.575585      6.869489
  C      -3.087981     -4.781182      6.682722
  C      -2.484712     -5.974545      7.476504
  C      -2.527669     -5.785122      8.997588
  C      -3.957987     -5.514391      9.521282
  C      -4.954091     -5.501591      8.363038
  C      -4.522018     -4.526684      7.264610
  H       2.173347     -2.031520      4.009909
  H       2.544922     -1.187115      2.468675
  H       1.641029     -2.713943      2.450505
  H       0.689779     -0.108265      3.434383
  H      -0.120642     -2.037724      4.805689
  H      -1.288651     -0.935657      4.041457
  H      -0.466720     -3.732836      3.054952
  H      -1.965711     -3.249208      3.866255
  H      -0.547321     -3.737454      0.546409
  H      -0.276211     -2.014489      0.815197
  H      -0.994559     -2.361562     -1.510949
  H      -2.454296     -3.208671     -1.000213
  H      -3.081536     -0.926032     -1.567649
  H      -1.827592     -0.258074     -0.510903
  H      -4.029013     -0.151096      0.644037
  H      -4.243670     -1.901195      0.486464
  H      -3.365148     -1.302072      2.723659
  H      -1.925842     -0.568483      1.958545
  H     -10.290046     -6.707961      7.291209
  H     -10.619932     -5.960775      5.706286
  H     -10.831582     -7.711078      5.903636
  H      -8.522401     -7.995466      6.072809
  H      -8.004522     -5.861832      7.291897
  H      -6.868675     -6.454921      6.071654
  H      -7.372607     -3.997352      6.066656
  H      -9.047576     -4.336190      5.633948
  H      -8.648900     -6.427542      3.358169
  H      -9.650728     -5.039674      3.534636
  H      -9.529380     -5.530508      1.164792
  H      -7.764207     -5.659052      1.200225
  H      -8.953245     -3.298974      0.371333
  H      -7.379487     -3.415795      1.193482
  H      -9.995630     -2.619135      2.605431
  H      -8.667909     -0.992080      2.973191
  H      -6.263190     -2.761969      3.139682
  H      -8.654979     -2.750676      4.632513
  H      -4.412720     -1.206986      9.188612
  H      -4.303218      0.209092      8.118548
  H      -2.945426     -0.189972      9.212982
  H      -2.686099     -0.915792      6.819464
  H      -2.848190     -3.013425      8.843108
  H      -1.378545     -2.162346      8.364738
  H      -2.053422     -3.030089      5.915814
  H      -1.079332     -3.997412      6.999834
  H      -1.433394     -6.121244      7.190763
  H      -3.018875     -6.900644      7.208330
  H      -2.109100     -6.686163      9.470609
  H      -1.850507     -4.963559      9.278347
  H      -4.248380     -6.270292     10.266295
  H      -3.999333     -4.541732     10.039300
  H      -5.957975     -5.224137      8.719907
  H      -5.045043     -6.519107      7.950767
  H      -4.602696     -3.509728      7.677829
  H      -5.226299     -4.590192      6.425565
  N      -4.719145     -2.485735      5.072363
  H      -5.735355     -2.450535      5.157222
  H      -4.458300     -1.649309      4.544657
  H      -4.304170     -2.372904      6.014563
  N      -5.317653     -3.010378      2.660351
  N      -7.906280     -1.735475      2.944052
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.850597176737
  N      -3.007146     -3.803004      1.874207
  C      -3.064622     -4.872760      0.905961
  C      -2.911925     -6.210884      1.600596
  N      -3.837974     -6.289347      2.766145
  C      -5.167186     -6.883273      2.499693
  C      -6.092888     -6.513154      3.662438
  N      -6.220377     -5.068697      3.822661
  Mo     -4.261039     -4.191291      3.555902
  N      -3.224086     -5.049742      5.219160
  C      -2.312714     -6.053355      4.660512
  C      -3.126809     -7.040570      3.843060
  H      -1.778257     -6.627394      5.427668
  H      -1.524605     -5.600713      4.024290
  H      -3.858001     -7.525684      4.500064
  H      -2.504081     -7.825548      3.377168
  H      -7.054647     -7.013939      3.500303
  H      -5.673914     -6.994406      4.573055
  H      -5.550700     -6.483236      1.550631
  H      -5.070522     -7.982612      2.413257
  H      -2.293695     -4.806594      0.124441
  H      -4.042297     -4.855958      0.362951
  H      -1.891572     -6.229141      2.009429
  H      -3.044754     -7.097513      0.952522
  C       1.793079     -1.792785      2.980800
  N       0.545373     -1.039123      3.013303
  C      -0.500011     -1.687397      3.812332
  C      -1.171796     -2.895767      3.160165
  C      -1.979578     -2.739852      1.849079
  C      -1.045967     -2.771242      0.618304
  C      -1.726165     -2.422246     -0.714025
  C      -2.503169     -1.104179     -0.637948
  C      -3.459148     -1.104156      0.559927
  C      -2.676689     -1.351113      1.844611
  C     -10.166203     -6.880793      6.201797
  N      -8.792529     -7.089818      5.758462
  C      -7.859710     -6.051965      6.216211
  C      -8.005276     -4.692882      5.513881
  C      -7.617451     -4.585659      3.999063
  C      -8.682530     -5.353640      3.159674
  C      -8.642174     -5.114262      1.643885
  C      -8.485207     -3.612907      1.312651
  C      -8.938828     -2.783607      2.493599
  C      -8.169764     -2.997259      3.699076
  C      -3.763082     -0.630351      8.596350
  N      -3.247867     -1.474336      7.523817
  C      -2.367912     -2.552139      7.992225
  C      -2.110041     -3.560384      6.870256
  C      -3.098456     -4.772359      6.676653
  C      -2.491596     -5.965362      7.469294
  C      -2.542721     -5.783511      8.990798
  C      -3.976736     -5.522194      9.509316
  C      -4.967610     -5.509478      8.347255
  C      -4.535983     -4.527513      7.254558
  H       2.189314     -2.049786      3.987784
  H       2.558184     -1.215861      2.442149
  H       1.643365     -2.734936      2.436308
  H       0.719544     -0.116668      3.410795
  H      -0.101317     -2.030872      4.796409
  H      -1.264660     -0.926114      4.029327
  H      -0.459106     -3.732826      3.056173
  H      -1.955501     -3.242800      3.865686
  H      -0.536678     -3.749975      0.552048
  H      -0.255917     -2.027225      0.816348
  H      -0.964499     -2.376554     -1.511963
  H      -2.431984     -3.215239     -1.006866
  H      -3.044215     -0.930712     -1.583089
  H      -1.791735     -0.264501     -0.522192
  H      -3.998605     -0.144563      0.622965
  H      -4.220781     -1.894463      0.465767
  H      -3.353293     -1.294606      2.710302
  H      -1.907279     -0.568286      1.950822
  H     -10.259327     -6.725027      7.298827
  H     -10.594361     -5.994936      5.706426
  H     -10.782753     -7.747166      5.917356
  H      -8.469663     -7.998337      6.096022
  H      -7.981808     -5.855355      7.306126
  H      -6.836007     -6.432888      6.087340
  H      -7.368270     -3.986317      6.072012
  H      -9.044111     -4.342251      5.653210
  H      -8.657900     -6.425092      3.378931
  H      -9.660357     -5.037813      3.557848
  H      -9.552606     -5.539033      1.188799
  H      -7.786099     -5.659390      1.215637
  H      -8.992280     -3.307218      0.382576
  H      -7.409953     -3.419967      1.190488
  H     -10.009756     -2.602265      2.611383
  H      -8.665810     -0.980658      3.009904
  H      -6.273312     -2.762253      3.129794
  H      -8.671765     -2.755079      4.639985
  H      -4.438321     -1.228309      9.228279
  H      -4.345635      0.198215      8.169074
  H      -2.976556     -0.201588      9.249540
  H      -2.729347     -0.904771      6.849328
  H      -2.866576     -3.024413      8.852294
  H      -1.404607     -2.156731      8.377627
  H      -2.082130     -3.004936      5.921783
  H      -1.095538     -3.975535      6.991937
  H      -1.438524     -6.105769      7.187157
  H      -3.019609     -6.893455      7.195559
  H      -2.121829     -6.685373      9.461227
  H      -1.871124     -4.960022      9.278593
  H      -4.266389     -6.282732     10.250221
  H      -4.025743     -4.551475     10.030792
  H      -5.974423     -5.238362      8.701284
  H      -5.052157     -6.525972      7.930607
  H      -4.623477     -3.512155      7.671538
  H      -5.236141     -4.590461      6.412783
  N      -4.704688     -2.472362      5.059038
  H      -5.718796     -2.443258      5.163176
  H      -4.460541     -1.638337      4.518531
  H      -4.273798     -2.348091      5.993013
  N      -5.324268     -3.012275      2.643872
  N      -7.924930     -1.739234      2.949182
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.855388306594
  N      -3.000974     -3.803721      1.889365
  C      -3.061897     -4.863253      0.910214
  C      -2.917365     -6.208298      1.594769
  N      -3.844379     -6.290639      2.758911
  C      -5.172930     -6.883162      2.485229
  C      -6.102685     -6.524101      3.648132
  N      -6.235818     -5.080828      3.819095
  Mo     -4.275662     -4.197324      3.549368
  N      -3.236213     -5.051054      5.214900
  C      -2.324823     -6.054592      4.656008
  C      -3.137470     -7.042138      3.837822
  H      -1.788341     -6.627785      5.422337
  H      -1.538677     -5.600555      4.018527
  H      -3.871004     -7.525744      4.493109
  H      -2.514341     -7.827936      3.374104
  H      -7.061875     -7.028072      3.480679
  H      -5.684428     -7.010361      4.556647
  H      -5.554537     -6.473802      1.539305
  H      -5.075949     -7.981500      2.387778
  H      -2.286558     -4.794171      0.133820
  H      -4.036760     -4.836601      0.362877
  H      -1.896943     -6.236762      2.002914
  H      -3.056570     -7.087492      0.938905
  C       1.793518     -1.801960      3.000397
  N       0.549958     -1.041034      3.030753
  C      -0.500744     -1.682828      3.829951
  C      -1.173822     -2.891230      3.178235
  C      -1.977845     -2.735770      1.864759
  C      -1.037130     -2.766774      0.639715
  C      -1.704973     -2.411154     -0.696643
  C      -2.479928     -1.092139     -0.622200
  C      -3.446105     -1.095936      0.566133
  C      -2.676798     -1.348922      1.857395
  C     -10.175912     -6.907681      6.166291
  N      -8.799465     -7.116783      5.738701
  C      -7.875412     -6.081360      6.210000
  C      -8.019395     -4.720424      5.517338
  C      -7.634683     -4.605612      4.002278
  C      -8.699426     -5.375560      3.163456
  C      -8.663720     -5.131700      1.647560
  C      -8.519241     -3.626952      1.315944
  C      -8.967237     -2.801480      2.502527
  C      -8.200139     -3.020460      3.708236
  C      -3.681956     -0.601252      8.583677
  N      -3.193488     -1.455621      7.508176
  C      -2.331017     -2.548368      7.972164
  C      -2.097513     -3.562492      6.849875
  C      -3.101145     -4.763751      6.669634
  C      -2.503864     -5.956807      7.468051
  C      -2.544669     -5.764224      8.988995
  C      -3.972750     -5.481319      9.512133
  C      -4.970127     -5.465430      8.354561
  C      -4.532260     -4.497825      7.252535
  H       2.186846     -2.060593      4.008686
  H       2.563190     -1.229371      2.462386
  H       1.638867     -2.743828      2.455692
  H       0.730725     -0.118535      3.426567
  H      -0.105542     -2.024392      4.816380
  H      -1.263392     -0.918422      4.043043
  H      -0.461212     -3.728145      3.075428
  H      -1.958636     -3.241142      3.880073
  H      -0.530392     -3.746625      0.574856
  H      -0.246334     -2.026392      0.845823
  H      -0.936169     -2.363721     -1.486741
  H      -2.409481     -3.200873     -0.999602
  H      -3.012994     -0.914065     -1.570581
  H      -1.768742     -0.254402     -0.497378
  H      -3.985214     -0.136264      0.628113
  H      -4.206666     -1.884225      0.459183
  H      -3.360781     -1.295252      2.717088
  H      -1.908950     -0.566236      1.973367
  H     -10.282692     -6.750457      7.261535
  H     -10.596867     -6.024247      5.666696
  H     -10.787114     -7.772811      5.874745
  H      -8.480771     -8.023386      6.078454
  H      -8.006975     -5.891813      7.299938
  H      -6.851413     -6.457756      6.084739
  H      -7.382185     -4.018688      6.079006
  H      -9.056187     -4.369734      5.660401
  H      -8.669366     -6.448574      3.379064
  H      -9.677939     -5.064597      3.565695
  H      -9.571391     -5.564303      1.194245
  H      -7.802774     -5.669544      1.216689
  H      -9.034650     -3.322525      0.390037
  H      -7.445241     -3.429351      1.185436
  H     -10.036231     -2.605973      2.615078
  H      -8.681094     -0.987506      3.057917
  H      -6.296302     -2.776177      3.124897
  H      -8.708450     -2.788184      4.649281
  H      -4.361800     -1.184126      9.223095
  H      -4.251163      0.237657      8.160116
  H      -2.881682     -0.188721      9.228901
  H      -2.669351     -0.896322      6.830097
  H      -2.832950     -3.010462      8.835412
  H      -1.359111     -2.169935      8.351736
  H      -2.071948     -3.010611      5.899639
  H      -1.086782     -3.988939      6.962581
  H      -1.454115     -6.112153      7.181283
  H      -3.045018     -6.879726      7.203165
  H      -2.133396     -6.667699      9.463070
  H      -1.860692     -4.948232      9.269317
  H      -4.268259     -6.231601     10.260437
  H      -4.006658     -4.506582     10.026732
  H      -5.971359     -5.179652      8.711691
  H      -5.070479     -6.483353      7.945117
  H      -4.604587     -3.479038      7.662616
  H      -5.237816     -4.558713      6.414038
  N      -4.709619     -2.478121      5.054160
  H      -5.723080     -2.453942      5.168277
  H      -4.477007     -1.644618      4.508686
  H      -4.272156     -2.349770      5.984096
  N      -5.341783     -3.025917      2.632712
  N      -7.959193     -1.760103      2.960699
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.860357255388
  N      -2.991181     -3.803349      1.898843
  C      -3.062560     -4.853806      0.909919
  C      -2.929949     -6.205966      1.585673
  N      -3.854985     -6.286437      2.751518
  C      -5.184956     -6.875414      2.475223
  C      -6.116799     -6.521117      3.637700
  N      -6.251623     -5.078308      3.814208
  Mo     -4.288675     -4.194656      3.537656
  N      -3.249121     -5.043913      5.206844
  C      -2.337401     -6.047368      4.648938
  C      -3.150584     -7.036373      3.832658
  H      -1.799296     -6.619233      5.415350
  H      -1.553139     -5.593040      4.009286
  H      -3.885855     -7.516491      4.488505
  H      -2.528444     -7.824644      3.371759
  H      -7.074511     -7.026653      3.467098
  H      -5.699862     -7.010065      4.545422
  H      -5.564960     -6.458567      1.531786
  H      -5.090576     -7.973316      2.369859
  H      -2.283822     -4.786266      0.136700
  H      -4.035948     -4.813716      0.361072
  H      -1.908200     -6.248806      1.989288
  H      -3.081480     -7.078343      0.923585
  C       1.807339     -1.827696      3.012777
  N       0.570851     -1.053246      3.034739
  C      -0.490106     -1.680418      3.834093
  C      -1.169140     -2.887684      3.186361
  C      -1.968780     -2.733588      1.869945
  C      -1.020650     -2.771797      0.650221
  C      -1.673186     -2.409793     -0.691561
  C      -2.440114     -1.086004     -0.622014
  C      -3.417953     -1.086993      0.556118
  C      -2.664684     -1.345887      1.855480
  C     -10.132258     -6.958567      6.175996
  N      -8.747548     -7.138330      5.756618
  C      -7.848376     -6.076462      6.223832
  C      -8.022527     -4.720633      5.525135
  C      -7.649747     -4.606410      4.007316
  C      -8.720712     -5.377011      3.177215
  C      -8.694148     -5.138616      1.660804
  C      -8.558280     -3.635310      1.319913
  C      -8.992633     -2.806457      2.508192
  C      -8.223799     -3.026956      3.713431
  C      -3.674615     -0.590718      8.590070
  N      -3.197112     -1.445214      7.509358
  C      -2.338249     -2.543661      7.966973
  C      -2.110530     -3.554013      6.839872
  C      -3.113999     -4.755293      6.661024
  C      -2.515949     -5.949633      7.457928
  C      -2.555453     -5.761209      8.979794
  C      -3.983160     -5.476822      9.504719
  C      -4.982077     -5.457982      8.348092
  C      -4.544712     -4.489197      7.246125
  H       2.193772     -2.087225      4.024679
  H       2.586316     -1.264758      2.475744
  H       1.644874     -2.769721      2.470330
  H       0.761719     -0.130792      3.425956
  H      -0.101658     -2.018879      4.825150
  H      -1.247771     -0.908372      4.038986
  H      -0.459551     -3.727913      3.086971
  H      -1.956093     -3.235641      3.885823
  H      -0.521094     -3.755642      0.589274
  H      -0.225674     -2.037915      0.862678
  H      -0.896166     -2.365813     -1.473521
  H      -2.379483     -3.194000     -1.003615
  H      -2.963252     -0.903419     -1.574529
  H      -1.725814     -0.252683     -0.489277
  H      -3.953022     -0.124845      0.614471
  H      -4.180088     -1.870788      0.436913
  H      -3.356991     -1.290669      2.708376
  H      -1.895936     -0.565501      1.980340
  H     -10.246366     -6.790689      7.269036
  H     -10.573769     -6.090460      5.663098
  H     -10.721876     -7.843414      5.893077
  H      -8.408177     -8.035148      6.107178
  H      -7.985517     -5.885646      7.312740
  H      -6.814057     -6.428097      6.101641
  H      -7.391802     -4.005574      6.078418
  H      -9.064639     -4.386224      5.674374
  H      -8.690395     -6.448613      3.395692
  H      -9.696073     -5.063654      3.582887
  H      -9.601738     -5.578025      1.214059
  H      -7.833124     -5.673810      1.228765
  H      -9.085313     -3.337310      0.398814
  H      -7.486955     -3.436585      1.176574
  H     -10.058266     -2.592848      2.618306
  H      -8.684297     -0.984980      3.090342
  H      -6.314067     -2.780923      3.111984
  H      -8.734775     -2.798452      4.653067
  H      -4.353745     -1.170678      9.232806
  H      -4.240968      0.252818      8.171993
  H      -2.867606     -0.185003      9.231553
  H      -2.672768     -0.885990      6.831576
  H      -2.840940     -3.007293      8.828778
  H      -1.364262     -2.170644      8.346702
  H      -2.089777     -2.998646      5.891657
  H      -1.099083     -3.980648      6.945144
  H      -1.466442     -6.105904      7.169259
  H      -3.058310     -6.871554      7.191874
  H      -2.145415     -6.667281      9.451090
  H      -1.869608     -4.947629      9.262302
  H      -4.278961     -6.227515     10.253082
  H      -4.015592     -4.502440     10.020414
  H      -5.982906     -5.171579      8.707195
  H      -5.084722     -6.475255      7.937402
  H      -4.615891     -3.470577      7.657327
  H      -5.251279     -4.548436      6.408104
  N      -4.704444     -2.467730      5.038730
  H      -5.715664     -2.450201      5.172440
  H      -4.490157     -1.636656      4.481334
  H      -4.252539     -2.328843      5.960188
  N      -5.356574     -3.032190      2.613640
  N      -7.984997     -1.769170      2.962505
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.865521034705
  N      -2.976965     -3.801910      1.915465
  C      -3.061105     -4.838868      0.913124
  C      -2.939449     -6.199847      1.575161
  N      -3.860394     -6.281238      2.743631
  C      -5.190843     -6.867643      2.463492
  C      -6.125206     -6.522733      3.626064
  N      -6.263368     -5.080980      3.812275
  Mo     -4.298355     -4.193434      3.528944
  N      -3.256532     -5.038224      5.200614
  C      -2.344816     -6.041424      4.642359
  C      -3.157950     -7.030535      3.825850
  H      -1.805241     -6.613315      5.407800
  H      -1.562266     -5.586025      4.001303
  H      -3.894919     -7.508389      4.481257
  H      -2.536515     -7.820339      3.366748
  H      -7.080664     -7.030465      3.449614
  H      -5.710265     -7.017035      4.532028
  H      -5.569934     -6.440945      1.523996
  H      -5.097629     -7.964495      2.346567
  H      -2.280119     -4.770465      0.142562
  H      -4.033359     -4.783176      0.364428
  H      -1.916070     -6.259530      1.971885
  H      -3.105760     -7.062234      0.904039
  C       1.811863     -1.836886      3.006505
  N       0.582109     -1.053567      3.032538
  C      -0.478265     -1.669814      3.839648
  C      -1.161946     -2.878302      3.199598
  C      -1.958386     -2.728548      1.880674
  C      -1.003767     -2.775512      0.665905
  C      -1.642620     -2.412785     -0.682627
  C      -2.404330     -1.085460     -0.621662
  C      -3.393143     -1.082920      0.547596
  C      -2.654849     -1.342106      1.856111
  C     -10.108294     -6.993789      6.174505
  N      -8.721074     -7.160765      5.759501
  C      -7.835210     -6.091346      6.229402
  C      -8.023600     -4.736523      5.535560
  C      -7.661536     -4.616465      4.015325
  C      -8.734799     -5.390366      3.191278
  C      -8.717064     -5.151020      1.674665
  C      -8.598738     -3.645845      1.328979
  C      -9.020490     -2.818268      2.523188
  C      -8.249074     -3.042651      3.725914
  C      -3.640425     -0.578756      8.596800
  N      -3.176408     -1.436756      7.512303
  C      -2.330774     -2.546406      7.966788
  C      -2.111142     -3.554685      6.836026
  C      -3.122607     -4.748143      6.654297
  C      -2.539142     -5.946229      7.455200
  C      -2.584022     -5.756895      8.976287
  C      -4.009997     -5.456582      9.493883
  C      -5.003102     -5.429836      8.333440
  C      -4.551596     -4.467588      7.233018
  H       2.202836     -2.093254      4.015780
  H       2.589517     -1.282050      2.462319
  H       1.640190     -2.780692      2.470368
  H       0.782933     -0.130198      3.416834
  H      -0.088508     -2.002968      4.830700
  H      -1.231267     -0.893244      4.041788
  H      -0.454164     -3.720032      3.102585
  H      -1.949244     -3.226085      3.898047
  H      -0.509804     -3.762650      0.611459
  H      -0.205986     -2.045602      0.882410
  H      -0.857782     -2.372652     -1.457442
  H      -2.349676     -3.194688     -1.001384
  H      -2.918933     -0.902947     -1.579699
  H      -1.688445     -0.253301     -0.484113
  H      -3.926478     -0.119347      0.599775
  H      -4.155601     -1.864967      0.418152
  H      -3.355551     -1.285688      2.702131
  H      -1.887801     -0.561060      1.988256
  H     -10.227755     -6.822065      7.266522
  H     -10.556849     -6.133740      5.656164
  H     -10.686964     -7.885249      5.894138
  H      -8.374319     -8.052359      6.113674
  H      -7.974976     -5.906054      7.319212
  H      -6.797644     -6.429850      6.104955
  H      -7.394188     -4.019262      6.086064
  H      -9.066179     -4.409057      5.692964
  H      -8.698555     -6.462595      3.409332
  H      -9.709662     -5.080084      3.601583
  H      -9.622334     -5.600718      1.233401
  H      -7.852374     -5.678096      1.238596
  H      -9.142100     -3.354752      0.415271
  H      -7.531353     -3.438299      1.168845
  H     -10.082713     -2.587850      2.633545
  H      -8.692087     -0.992905      3.140382
  H      -6.332360     -2.789188      3.104202
  H      -8.764641     -2.822688      4.665310
  H      -4.325042     -1.150495      9.240961
  H      -4.196265      0.273107      8.182247
  H      -2.825895     -0.185867      9.237323
  H      -2.645679     -0.881476      6.836819
  H      -2.841248     -3.007914      8.824763
  H      -1.354010     -2.185623      8.350996
  H      -2.087182     -2.996463      5.890238
  H      -1.103061     -3.988687      6.938270
  H      -1.490746     -6.113037      7.171635
  H      -3.089086     -6.862927      7.186895
  H      -2.186905     -6.667237      9.448792
  H      -1.890728     -4.951362      9.263046
  H      -4.316847     -6.201891     10.242002
  H      -4.034444     -4.480855     10.007531
  H      -6.001766     -5.132884      8.687861
  H      -5.115194     -6.446480      7.923414
  H      -4.613848     -3.447660      7.642503
  H      -5.254326     -4.521252      6.392280
  N      -4.694620     -2.459808      5.026747
  H      -5.701984     -2.453770      5.186390
  H      -4.506465     -1.631067      4.456696
  H      -4.223651     -2.308270      5.936480
  N      -5.371405     -3.040728      2.598978
  N      -8.014640     -1.784583      2.974510
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.869862066808
  N      -2.969990     -3.802324      1.930159
  C      -3.064468     -4.826624      0.914927
  C      -2.954399     -6.195759      1.564315
  N      -3.872780     -6.278175      2.734670
  C      -5.203807     -6.862549      2.451024
  C      -6.141275     -6.525816      3.613140
  N      -6.282227     -5.085111      3.807343
  Mo     -4.315160     -4.193928      3.518444
  N      -3.271189     -5.034277      5.192528
  C      -2.359026     -6.036687      4.633831
  C      -3.172313     -7.026682      3.818171
  H      -1.817284     -6.607833      5.398543
  H      -1.578748     -5.580164      3.990786
  H      -3.910882     -7.502126      4.473509
  H      -2.551409     -7.818071      3.361120
  H      -7.094593     -7.035411      3.430830
  H      -5.728842     -7.024701      4.517838
  H      -5.581624     -6.427322      1.514783
  H      -5.111504     -7.958451      2.324196
  H      -2.280326     -4.757636      0.147703
  H      -4.034890     -4.755995      0.365333
  H      -1.929831     -6.271461      1.955261
  H      -3.133931     -7.048442      0.884679
  C       1.821919     -1.855966      3.036824
  N       0.597270     -1.061571      3.047520
  C      -0.475969     -1.663504      3.851334
  C      -1.162647     -2.871784      3.213653
  C      -1.953819     -2.725082      1.890863
  C      -0.989730     -2.778496      0.683359
  C      -1.608761     -2.406464     -0.671291
  C      -2.362195     -1.074650     -0.614625
  C      -3.366483     -1.072125      0.539959
  C      -2.648758     -1.338717      1.858086
  C     -10.086356     -7.036543      6.174862
  N      -8.694592     -7.182505      5.765045
  C      -7.827105     -6.097397      6.234735
  C      -8.034478     -4.746197      5.540002
  C      -7.680189     -4.625387      4.018460
  C      -8.757178     -5.401533      3.200938
  C      -8.746012     -5.165708      1.684029
  C      -8.640013     -3.660682      1.330438
  C      -9.048560     -2.830540      2.526659
  C      -8.274801     -3.057643      3.730210
  C      -3.601169     -0.561710      8.591751
  N      -3.156645     -1.425566      7.503869
  C      -2.319094     -2.543768      7.953269
  C      -2.113304     -3.551931      6.819654
  C      -3.131456     -4.740606      6.644751
  C      -2.549344     -5.940088      7.445372
  C      -2.583610     -5.748293      8.967240
  C      -4.005157     -5.436198      9.492819
  C      -5.006437     -5.407807      8.338143
  C      -4.556948     -4.452000      7.230077
  H       2.201592     -2.110596      4.052530
  H       2.610905     -1.310538      2.496260
  H       1.646619     -2.800954      2.503213
  H       0.805174     -0.137623      3.427167
  H      -0.095890     -1.992131      4.848937
  H      -1.225535     -0.879974      4.042362
  H      -0.456418     -3.715521      3.120735
  H      -1.951612     -3.218832      3.908895
  H      -0.503826     -3.769729      0.632689
  H      -0.188061     -2.056271      0.909106
  H      -0.813464     -2.368393     -1.434620
  H      -2.316243     -3.181288     -1.003413
  H      -2.863255     -0.884985     -1.577265
  H      -1.643999     -0.248087     -0.464461
  H      -3.896680     -0.106764      0.588545
  H      -4.128853     -1.849641      0.393518
  H      -3.360753     -1.282924      2.694499
  H      -1.882799     -0.559033      2.003072
  H     -10.211606     -6.858492      7.265219
  H     -10.548675     -6.188162      5.648213
  H     -10.648852     -7.940645      5.900190
  H      -8.334285     -8.066888      6.125404
  H      -7.971180     -5.913730      7.324119
  H      -6.783766     -6.418547      6.111495
  H      -7.409603     -4.021258      6.086051
  H      -9.079523     -4.429019      5.701870
  H      -8.719537     -6.473166      3.420857
  H      -9.730198     -5.090070      3.613888
  H      -9.649082     -5.624384      1.247627
  H      -7.878936     -5.687673      1.246829
  H      -9.197541     -3.377042      0.423200
  H      -7.576332     -3.448909      1.154614
  H     -10.107112     -2.582709      2.635665
  H      -8.695392     -1.001176      3.168260
  H      -6.353300     -2.800185      3.091457
  H      -8.794326     -2.841453      4.667831
  H      -4.285724     -1.124722      9.243260
  H      -4.150696      0.296437      8.181540
  H      -2.776111     -0.178512      9.224161
  H      -2.624806     -0.875260      6.825035
  H      -2.830539     -3.002095      8.812523
  H      -1.337578     -2.192428      8.334197
  H      -2.093740     -2.992504      5.874424
  H      -1.106183     -3.990899      6.912916
  H      -1.503096     -6.114157      7.155230
  H      -3.106905     -6.853645      7.181876
  H      -2.190291     -6.661188      9.439179
  H      -1.882053     -4.947923      9.249008
  H      -4.312335     -6.176146     10.247092
  H      -4.019978     -4.458183     10.002345
  H      -6.001787     -5.104301      8.698291
  H      -5.127535     -6.425082      7.932548
  H      -4.612456     -3.430105      7.635206
  H      -5.265250     -4.506466      6.392939
  N      -4.695000     -2.453119      5.011148
  H      -5.698455     -2.457806      5.195137
  H      -4.531941     -1.626690      4.429584
  H      -4.207201     -2.289199      5.909669
  N      -5.390767     -3.052543      2.581454
  N      -8.041113     -1.802195      2.974894
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.874090373752
  N      -2.955769     -3.801598      1.946910
  C      -3.063152     -4.811042      0.917805
  C      -2.964162     -6.188673      1.552454
  N      -3.877935     -6.272453      2.725979
  C      -5.209383     -6.854803      2.439441
  C      -6.148905     -6.527326      3.601765
  N      -6.292728     -5.087809      3.805261
  Mo     -4.323501     -4.192438      3.509847
  N      -3.277589     -5.029612      5.186074
  C      -2.365496     -6.031982      4.627311
  C      -3.178775     -7.020918      3.809929
  H      -1.824127     -6.604465      5.391580
  H      -1.585216     -5.574986      3.984427
  H      -3.919123     -7.494797      4.464303
  H      -2.558505     -7.813429      3.354082
  H      -7.099883     -7.038796      3.412895
  H      -5.738856     -7.031915      4.504580
  H      -5.586839     -6.410440      1.507249
  H      -5.117675     -7.949467      2.301602
  H      -2.277229     -4.740819      0.152683
  H      -4.032459     -4.724346      0.369420
  H      -1.938216     -6.282217      1.935370
  H      -3.159327     -7.030069      0.863522
  C       1.825670     -1.855851      3.039170
  N       0.605350     -1.055878      3.048007
  C      -0.468553     -1.648103      3.857021
  C      -1.156946     -2.859013      3.226612
  C      -1.944987     -2.719086      1.900842
  C      -0.973953     -2.780801      0.698981
  C      -1.577894     -2.408373     -0.662931
  C      -2.327782     -1.074142     -0.615322
  C      -3.344486     -1.070271      0.528488
  C      -2.642815     -1.335273      1.856358
  C     -10.057704     -7.067599      6.187038
  N      -8.665019     -7.199623      5.776475
  C      -7.809636     -6.104991      6.243763
  C      -8.033159     -4.756837      5.549903
  C      -7.690182     -4.633839      4.025808
  C      -8.771280     -5.412382      3.216384
  C      -8.768028     -5.179345      1.699499
  C      -8.678571     -3.674348      1.339183
  C      -9.072479     -2.842504      2.539333
  C      -8.294415     -3.072453      3.740267
  C      -3.564795     -0.547297      8.585751
  N      -3.129584     -1.418902      7.499314
  C      -2.314241     -2.550505      7.954427
  C      -2.112666     -3.559760      6.821000
  C      -3.141144     -4.738090      6.638591
  C      -2.576906     -5.944626      7.440576
  C      -2.617194     -5.755212      8.962135
  C      -4.036099     -5.424225      9.480473
  C      -5.030895     -5.384068      8.321672
  C      -4.565394     -4.434420      7.216085
  H       2.206484     -2.104946      4.054614
  H       2.614509     -1.317305      2.493674
  H       1.645552     -2.803672      2.512194
  H       0.819495     -0.130178      3.420412
  H      -0.089021     -1.969896      4.856039
  H      -1.215251     -0.861165      4.042975
  H      -0.451159     -3.703082      3.136732
  H      -1.945343     -3.206167      3.921434
  H      -0.493153     -3.774825      0.655357
  H      -0.170506     -2.061879      0.929358
  H      -0.774003     -2.372748     -1.417626
  H      -2.284479     -3.181414     -1.003375
  H      -2.818967     -0.884543     -1.583998
  H      -1.609462     -0.248021     -0.458499
  H      -3.874911     -0.104633      0.570132
  H      -4.105129     -1.847597      0.370671
  H      -3.364409     -1.279828      2.684543
  H      -1.880939     -0.552990      2.009440
  H     -10.183893     -6.884059      7.276493
  H     -10.530372     -6.228943      5.655069
  H     -10.609331     -7.979805      5.919117
  H      -8.295227     -8.078044      6.140651
  H      -7.953072     -5.923758      7.333774
  H      -6.763359     -6.413281      6.117205
  H      -7.409948     -4.026981      6.090721
  H      -9.079117     -4.447177      5.719147
  H      -8.731425     -6.483210      3.438804
  H      -9.742373     -5.099902      3.632185
  H      -9.668656     -5.647792      1.268690
  H      -7.898652     -5.694570      1.259675
  H      -9.254335     -3.400304      0.440700
  H      -7.620631     -3.453728      1.143698
  H     -10.127093     -2.579037      2.651224
  H      -8.696769     -1.013812      3.206373
  H      -6.367772     -2.809319      3.081455
  H      -8.817342     -2.861538      4.676984
  H      -4.262640     -1.097074      9.234425
  H      -4.096075      0.320403      8.172966
  H      -2.735676     -0.179833      9.223094
  H      -2.583633     -0.877017      6.825723
  H      -2.841588     -3.002062      8.806946
  H      -1.331685     -2.214838      8.346295
  H      -2.082237     -2.999291      5.877598
  H      -1.111139     -4.008736      6.918189
  H      -1.532009     -6.130696      7.155933
  H      -3.143417     -6.851102      7.171936
  H      -2.239535     -6.674407      9.433547
  H      -1.906496     -4.965501      9.250160
  H      -4.356180     -6.158941     10.233502
  H      -4.040797     -4.445549      9.989281
  H      -6.023560     -5.068579      8.677378
  H      -5.163177     -6.399875      7.915558
  H      -4.612060     -3.411319      7.619570
  H      -5.268907     -4.482972      6.375554
  N      -4.685500     -2.443590      4.996174
  H      -5.684676     -2.457488      5.204249
  H      -4.546003     -1.619872      4.404606
  H      -4.181416     -2.269793      5.883322
  N      -5.403923     -3.062239      2.565984
  N      -8.062984     -1.818788      2.981930
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.877985605909
  N      -2.947794     -3.802376      1.964857
  C      -3.068099     -4.796018      0.921101
  C      -2.981398     -6.182492      1.540148
  N      -3.890716     -6.268134      2.716825
  C      -5.222906     -6.848336      2.427674
  C      -6.164738     -6.529536      3.589856
  N      -6.310033     -5.091535      3.802502
  Mo     -4.338223     -4.192306      3.501489
  N      -3.289949     -5.027427      5.179084
  C      -2.378382     -6.029465      4.618915
  C      -3.192626     -7.017211      3.800590
  H      -1.836409     -6.603297      5.381918
  H      -1.598939     -5.571856      3.975357
  H      -3.934459     -7.489479      4.454433
  H      -2.573392     -7.810876      3.345350
  H      -7.114010     -7.041546      3.393651
  H      -5.758208     -7.040282      4.490959
  H      -5.599697     -6.395031      1.499407
  H      -5.132071     -7.941755      2.279252
  H      -2.279955     -4.724677      0.158425
  H      -4.035966     -4.692199      0.373763
  H      -1.954252     -6.294864      1.914719
  H      -3.192638     -7.011642      0.841568
  C       1.831118     -1.864012      3.064524
  N       0.614652     -1.056704      3.059395
  C      -0.467939     -1.635977      3.867452
  C      -1.157533     -2.848754      3.242096
  C      -1.940904     -2.715209      1.912322
  C      -0.960213     -2.785980      0.718149
  C      -1.543388     -2.408194     -0.651159
  C      -2.286531     -1.070154     -0.611189
  C      -3.319747     -1.065508      0.517153
  C      -2.639247     -1.332714      1.855691
  C     -10.039254     -7.110474      6.186931
  N      -8.644023     -7.222207      5.776331
  C      -7.804325     -6.116198      6.245075
  C      -8.043962     -4.769766      5.554318
  C      -7.706902     -4.642799      4.029349
  C      -8.788918     -5.424855      3.224090
  C      -8.790371     -5.191339      1.707255
  C      -8.718133     -3.685099      1.342157
  C      -9.097349     -2.851854      2.546229
  C      -8.316225     -3.087084      3.746784
  C      -3.522475     -0.534762      8.581167
  N      -3.107271     -1.413885      7.492925
  C      -2.300546     -2.553802      7.944846
  C      -2.111403     -3.562997      6.809149
  C      -3.148881     -4.733919      6.630606
  C      -2.591491     -5.942589      7.434471
  C      -2.620998     -5.746897      8.956110
  C      -4.033559     -5.396665      9.480987
  C      -5.036125     -5.355036      8.327933
  C      -4.569370     -4.417575      7.211555
  H       2.204037     -2.107152      4.084878
  H       2.626997     -1.334230      2.519613
  H       1.648985     -2.814809      2.543467
  H       0.833672     -0.129265      3.424753
  H      -0.095606     -1.950834      4.871902
  H      -1.212038     -0.843721      4.042643
  H      -0.452097     -3.693648      3.156465
  H      -1.946054     -3.195305      3.935575
  H      -0.487283     -3.784036      0.680774
  H      -0.153626     -2.073429      0.956468
  H      -0.728407     -2.375255     -1.393685
  H      -2.249070     -3.176016     -1.004300
  H      -2.763235     -0.876262     -1.585675
  H      -1.567261     -0.247838     -0.442466
  H      -3.848937     -0.098950      0.552303
  H      -4.078649     -1.840750      0.343619
  H      -3.373054     -1.277472      2.673062
  H      -1.880764     -0.549454      2.020349
  H     -10.168187     -6.924636      7.275660
  H     -10.525813     -6.281570      5.651419
  H     -10.576213     -8.032795      5.923412
  H      -8.261542     -8.095122      6.141922
  H      -7.950072     -5.939525      7.335413
  H      -6.753933     -6.409737      6.117043
  H      -7.425349     -4.034324      6.093016
  H      -9.091904     -4.469317      5.727902
  H      -8.745296     -6.496308      3.446640
  H      -9.759907     -5.113601      3.642371
  H      -9.686896     -5.670199      1.279546
  H      -7.916650     -5.698299      1.265019
  H      -9.312275     -3.419509      0.453208
  H      -7.666006     -3.455701      1.125908
  H     -10.147477     -2.571471      2.659958
  H      -8.694836     -1.024960      3.237435
  H      -6.385529     -2.819152      3.070488
  H      -8.843089     -2.879940      4.682192
  H      -4.220581     -1.074446      9.237819
  H      -4.046791      0.338973      8.171212
  H      -2.682960     -0.176686      9.209743
  H      -2.559778     -0.878248      6.815058
  H      -2.830202     -3.001788      8.798310
  H      -1.313769     -2.227570      8.334594
  H      -2.082347     -3.001001      5.866381
  H      -1.111849     -4.018827      6.899808
  H      -1.549505     -6.140119      7.144806
  H      -3.168798     -6.844073      7.171766
  H      -2.251501     -6.668691      9.429566
  H      -1.898899     -4.964705      9.237230
  H      -4.356870     -6.121812     10.242630
  H      -4.024433     -4.414222      9.982057
  H      -6.023977     -5.028271      8.688146
  H      -5.181301     -6.372100      7.929874
  H      -4.607727     -3.390843      7.605927
  H      -5.277472     -4.469607      6.374164
  N      -4.681507     -2.435290      4.980857
  H      -5.675736     -2.456771      5.212863
  H      -4.563851     -1.613910      4.381050
  H      -4.161315     -2.253344      5.856536
  N      -5.421534     -3.072422      2.551143
  N      -8.083763     -1.835817      2.984970
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.881527465547
  N      -2.934736     -3.804494      1.979453
  C      -3.065925     -4.783089      0.922171
  C      -2.990615     -6.177103      1.526599
  N      -3.895492     -6.264542      2.706548
  C      -5.228228     -6.843596      2.415932
  C      -6.171363     -6.533469      3.578943
  N      -6.319392     -5.096750      3.799839
  Mo     -4.345865     -4.192929      3.491452
  N      -3.295719     -5.025245      5.171059
  C      -2.383917     -6.027134      4.611185
  C      -3.197808     -7.013589      3.790391
  H      -1.843466     -6.602831      5.374192
  H      -1.603461     -5.569291      3.968813
  H      -3.941041     -7.485216      4.443070
  H      -2.578748     -7.807714      3.335872
  H      -7.118428     -7.047252      3.377060
  H      -5.766449     -7.049404      4.477940
  H      -5.605494     -6.382430      1.491633
  H      -5.137405     -7.935719      2.257815
  H      -2.275662     -4.710436      0.161942
  H      -4.032018     -4.663892      0.375761
  H      -1.962698     -6.307315      1.892773
  H      -3.217108     -6.994338      0.819176
  C       1.834455     -1.856021      3.079199
  N       0.619391     -1.046517      3.063505
  C      -0.467307     -1.617333      3.872198
  C      -1.154977     -2.834256      3.252895
  C      -1.935276     -2.709544      1.919982
  C      -0.945998     -2.785277      0.732908
  C      -1.510451     -2.402900     -0.643100
  C      -2.251768     -1.064017     -0.609383
  C      -3.300243     -1.063622      0.503700
  C      -2.638635     -1.330870      1.852026
  C     -10.013304     -7.130292      6.209983
  N      -8.619338     -7.232272      5.794920
  C      -7.787442     -6.118222      6.257058
  C      -8.040453     -4.776470      5.563880
  C      -7.715202     -4.651587      4.036291
  C      -8.803580     -5.435220      3.241513
  C      -8.812960     -5.208142      1.724599
  C      -8.755957     -3.703607      1.350050
  C      -9.116935     -2.865253      2.555680
  C      -8.329515     -3.102577      3.754444
  C      -3.484095     -0.522004      8.568515
  N      -3.078787     -1.411508      7.484169
  C      -2.296253     -2.564195      7.944964
  C      -2.110082     -3.575836      6.811010
  C      -3.158706     -4.735290      6.623300
  C      -2.620301     -5.951930      7.427458
  C      -2.653966     -5.758554      8.948990
  C      -4.062406     -5.387199      9.468369
  C      -5.059829     -5.333393      8.312344
  C      -4.577977     -4.403764      7.196417
  H       2.202589     -2.091708      4.102888
  H       2.633393     -1.331703      2.533612
  H       1.652979     -2.810543      2.564171
  H       0.840090     -0.116381      3.421763
  H      -0.099217     -1.923877      4.880571
  H      -1.210901     -0.822644      4.038516
  H      -0.448052     -3.677948      3.170835
  H      -1.941674     -3.181688      3.946291
  H      -0.477903     -3.785501      0.700807
  H      -0.138644     -2.076749      0.979297
  H      -0.685154     -2.368759     -1.373464
  H      -2.212371     -3.167674     -1.009559
  H      -2.715449     -0.866483     -1.589350
  H      -1.534522     -0.243057     -0.428151
  H      -3.831951     -0.098372      0.532993
  H      -4.054110     -1.839487      0.314765
  H      -3.383905     -1.278694      2.658934
  H      -1.886482     -0.543961      2.027634
  H     -10.139392     -6.936446      7.297780
  H     -10.509566     -6.311512      5.669020
  H     -10.542297     -8.059725      5.956631
  H      -8.228759     -8.099344      6.164500
  H      -7.929466     -5.940467      7.347744
  H      -6.735742     -6.402625      6.124951
  H      -7.421971     -4.035927      6.095404
  H      -9.088476     -4.481076      5.744109
  H      -8.760846     -6.504850      3.469037
  H      -9.771363     -5.119345      3.661951
  H      -9.707288     -5.696474      1.303031
  H      -7.937827     -5.709764      1.280980
  H      -9.370649     -3.449169      0.472007
  H      -7.711235     -3.467427      1.109959
  H     -10.162532     -2.568857      2.673780
  H      -8.686524     -1.040907      3.262655
  H      -6.395619     -2.831608      3.057311
  H      -8.857824     -2.896426      4.688608
  H      -4.196524     -1.045818      9.222582
  H      -3.988305      0.360593      8.153575
  H      -2.641240     -0.179522      9.202042
  H      -2.516003     -0.887081      6.810693
  H      -2.843188     -3.003335      8.791459
  H      -1.309319     -2.253715      8.346707
  H      -2.067612     -3.013670      5.869698
  H      -1.116894     -4.042564      6.908140
  H      -1.580232     -6.162636      7.142277
  H      -3.207827     -6.845318      7.159830
  H      -2.301072     -6.686874      9.421791
  H      -1.921534     -4.988174      9.235223
  H      -4.398456     -6.106079     10.229789
  H      -4.041146     -4.404081      9.968169
  H      -6.044175     -4.993633      8.669269
  H      -5.217530     -6.348940      7.914912
  H      -4.608079     -3.375099      7.586806
  H      -5.281682     -4.452321      6.355982
  N      -4.672805     -2.427301      4.962208
  H      -5.662995     -2.453346      5.213165
  H      -4.571425     -1.608200      4.356246
  H      -4.140480     -2.240375      5.828974
  N      -5.432881     -3.085826      2.533972
  N      -8.097002     -1.855579      2.986328
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.885003848823
  N      -2.926903     -3.804702      2.000556
  C      -3.072819     -4.765219      0.928008
  C      -3.010209     -6.168194      1.514750
  N      -3.908685     -6.258063      2.699143
  C      -5.242146     -6.835612      2.407624
  C      -6.186392     -6.533659      3.570916
  N      -6.335374     -5.098670      3.800067
  Mo     -4.358839     -4.190835      3.486831
  N      -3.306590     -5.023687      5.167064
  C      -2.395568     -6.024457      4.604403
  C      -3.210471     -7.008486      3.781280
  H      -1.855167     -6.602965      5.365511
  H      -1.615489     -5.565439      3.962330
  H      -3.954393     -7.479942      4.433228
  H      -2.592354     -7.802725      3.325747
  H      -7.132073     -7.047469      3.362057
  H      -5.784761     -7.055690      4.468028
  H      -5.619849     -6.366410      1.487469
  H      -5.151748     -7.926348      2.239694
  H      -2.281218     -4.691127      0.169293
  H      -4.037808     -4.627708      0.384465
  H      -1.981368     -6.318994      1.870103
  H      -3.254783     -6.971283      0.797538
  C       1.832918     -1.847773      3.103205
  N       0.619595     -1.035749      3.073981
  C      -0.472281     -1.596287      3.882928
  C      -1.157484     -2.818127      3.270951
  C      -1.932732     -2.704842      1.932955
  C      -0.932891     -2.793538      0.754573
  C      -1.476369     -2.414899     -0.631420
  C      -2.214813     -1.073681     -0.612815
  C      -3.280265     -1.070141      0.485003
  C      -2.639443     -1.329388      1.845812
  C      -9.997168     -7.175404      6.204654
  N      -8.600987     -7.255936      5.788915
  C      -7.784968     -6.131831      6.255099
  C      -8.053342     -4.790400      5.567563
  C      -7.730696     -4.658664      4.039819
  C      -8.817229     -5.445525      3.245219
  C      -8.827487     -5.214165      1.729018
  C      -8.790709     -3.707472      1.353868
  C      -9.136927     -2.869050      2.565028
  C      -8.347440     -3.114405      3.762553
  C      -3.431967     -0.507919      8.557867
  N      -3.046945     -1.409115      7.475736
  C      -2.280736     -2.571960      7.939649
  C      -2.105443     -3.586093      6.806251
  C      -3.165861     -4.734967      6.619064
  C      -2.638363     -5.956618      7.423214
  C      -2.660509     -5.759106      8.945154
  C      -4.060506     -5.364170      9.471688
  C      -5.065547     -5.304610      8.321712
  C      -4.580808     -4.388290      7.194959
  H       2.195572     -2.073925      4.130716
  H       2.635194     -1.330383      2.556373
  H       1.652163     -2.806823      2.596536
  H       0.841747     -0.102526      3.423257
  H      -0.109783     -1.893038      4.896229
  H      -1.215279     -0.798751      4.037923
  H      -0.448625     -3.660804      3.194539
  H      -1.943040     -3.165175      3.964826
  H      -0.470782     -3.797153      0.733975
  H      -0.124407     -2.087757      1.005967
  H      -0.639556     -2.384562     -1.349395
  H      -2.174669     -3.179515     -1.007398
  H      -2.663808     -0.878669     -1.600806
  H      -1.499231     -0.252256     -0.423149
  H      -3.814009     -0.105377      0.501973
  H      -4.029786     -1.848787      0.284745
  H      -3.397359     -1.275169      2.641001
  H      -1.893324     -0.538125      2.028605
  H     -10.126254     -6.981844      7.292022
  H     -10.507416     -6.365495      5.662500
  H     -10.510853     -8.114098      5.953653
  H      -8.197707     -8.118472      6.157007
  H      -7.929828     -5.960740      7.346304
  H      -6.729195     -6.401582      6.121198
  H      -7.441103     -4.044691      6.099384
  H      -9.103920     -4.505081      5.750740
  H      -8.770116     -6.516509      3.470555
  H      -9.786269     -5.132464      3.666712
  H      -9.715425     -5.713248      1.307275
  H      -7.946385     -5.704951      1.283271
  H      -9.425859     -3.461892      0.488168
  H      -7.754244     -3.459059      1.089769
  H     -10.177280     -2.556750      2.686823
  H      -8.679458     -1.051342      3.296903
  H      -6.409749     -2.838181      3.048600
  H      -8.879809     -2.911607      4.695740
  H      -4.149574     -1.016224      9.218180
  H      -3.922906      0.381524      8.141247
  H      -2.580084     -0.177657      9.185416
  H      -2.477404     -0.896049      6.798916
  H      -2.835782     -3.003179      8.785127
  H      -1.290681     -2.274090      8.343513
  H      -2.058791     -3.023982      5.865027
  H      -1.116327     -4.062349      6.901783
  H      -1.602146     -6.181628      7.133000
  H      -3.239161     -6.842483      7.159895
  H      -2.319115     -6.691618      9.418858
  H      -1.914442     -4.999430      9.225342
  H      -4.401548     -6.072782     10.241123
  H      -4.022125     -4.378187      9.964645
  H      -6.043665     -4.951057      8.683712
  H      -5.238902     -6.320487      7.932051
  H      -4.601424     -3.355806      7.575359
  H      -5.288707     -4.439908      6.357365
  N      -4.666967     -2.416747      4.948874
  H      -5.651637     -2.447423      5.221382
  H      -4.582700     -1.599422      4.338011
  H      -4.119975     -2.225984      5.805084
  N      -5.448280     -3.092366      2.522715
  N      -8.111399     -1.869582      2.991879
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.888088517233
  N      -2.916239     -3.809550      2.015007
  C      -3.072459     -4.754610      0.929213
  C      -3.022216     -6.164850      1.500565
  N      -3.915729     -6.256871      2.688733
  C      -5.250107     -6.833507      2.397288
  C      -6.194390     -6.539031      3.562147
  N      -6.344941     -5.105422      3.798498
  Mo     -4.366836     -4.193549      3.477931
  N      -3.312763     -5.025186      5.159235
  C      -2.401768     -6.025283      4.595430
  C      -3.216787     -7.007781      3.770000
  H      -1.862215     -6.606015      5.355610
  H      -1.621456     -5.565495      3.954025
  H      -3.961323     -7.479381      4.421188
  H      -2.598897     -7.801929      3.314077
  H      -7.138684     -7.053697      3.348972
  H      -5.793695     -7.065920      4.456950
  H      -5.629050     -6.357473      1.481068
  H      -5.159836     -7.922982      2.220919
  H      -2.278664     -4.679460      0.173025
  H      -4.035376     -4.601600      0.386776
  H      -1.993129     -6.334130      1.846466
  H      -3.282439     -6.955039      0.774888
  C       1.831426     -1.833654      3.122090
  N       0.617844     -1.022335      3.079948
  C      -0.478186     -1.576454      3.887792
  C      -1.158847     -2.803678      3.281780
  C      -1.930628     -2.700872      1.940660
  C      -0.919945     -2.792125      0.771256
  C      -1.440202     -2.405080     -0.620861
  C      -2.178286     -1.064320     -0.606474
  C      -3.262059     -1.069761      0.471118
  C      -2.643698     -1.330254      1.841902
  C      -9.977404     -7.194599      6.225817
  N      -8.582966     -7.266581      5.804548
  C      -7.773065     -6.136182      6.264764
  C      -8.052278     -4.798608      5.575829
  C      -7.738927     -4.667955      4.046038
  C      -8.829984     -5.456572      3.259318
  C      -8.846020     -5.228904      1.743190
  C      -8.825644     -3.723302      1.361046
  C      -9.152562     -2.880105      2.573906
  C      -8.356723     -3.129291      3.770156
  C      -3.387517     -0.497886      8.540683
  N      -3.017347     -1.412361      7.464062
  C      -2.272024     -2.585415      7.936839
  C      -2.101484     -3.602967      6.805913
  C      -3.174295     -4.739113      6.611705
  C      -2.666937     -5.967014      7.418282
  C      -2.689187     -5.766343      8.939544
  C      -4.082686     -5.346487      9.462382
  C      -5.085168     -5.277613      8.311384
  C      -4.586798     -4.374419      7.180397
  H       2.187956     -2.051446      4.153557
  H       2.636744     -1.320105      2.575968
  H       1.654086     -2.796750      2.621399
  H       0.838714     -0.085913      3.422022
  H      -0.120843     -1.864051      4.905556
  H      -1.222269     -0.777862      4.032570
  H      -0.446876     -3.643746      3.209153
  H      -1.941521     -3.152163      3.976184
  H      -0.462889     -3.797706      0.754523
  H      -0.111367     -2.091464      1.034315
  H      -0.591097     -2.370576     -1.322728
  H      -2.131553     -3.165488     -1.014882
  H      -2.610572     -0.862470     -1.599431
  H      -1.467131     -0.245136     -0.398746
  H      -3.800525     -0.107859      0.482482
  H      -4.003107     -1.849916      0.251898
  H      -3.415063     -1.280936      2.623927
  H      -1.905805     -0.534756      2.038154
  H     -10.103073     -6.993971      7.312422
  H     -10.496779     -6.393837      5.679612
  H     -10.484048     -8.139360      5.984364
  H      -8.172259     -8.124231      6.174873
  H      -7.914030     -5.964302      7.356351
  H      -6.716560     -6.398607      6.126536
  H      -7.440383     -4.048799      6.102077
  H      -9.102856     -4.517430      5.764349
  H      -8.782510     -6.526749      3.487598
  H      -9.797098     -5.140601      3.682886
  H      -9.730442     -5.737598      1.325408
  H      -7.962101     -5.712757      1.296163
  H      -9.482476     -3.488179      0.508661
  H      -7.798291     -3.467802      1.070726
  H     -10.187792     -2.551987      2.700883
  H      -8.664257     -1.067849      3.317493
  H      -6.416698     -2.851374      3.036249
  H      -8.889449     -2.925471      4.702452
  H      -4.115058     -0.988624      9.203311
  H      -3.861246      0.398133      8.118300
  H      -2.530228     -0.180217      9.167645
  H      -2.436551     -0.912699      6.786731
  H      -2.840839     -3.007165      8.777848
  H      -1.281391     -2.300916      8.349064
  H      -2.042732     -3.041571      5.865340
  H      -1.118715     -4.090520      6.907206
  H      -1.633846     -6.207876      7.131307
  H      -3.280326     -6.843962      7.154005
  H      -2.364927     -6.703484      9.415465
  H      -1.931155     -5.018708      9.220068
  H      -4.435690     -6.045232     10.235026
  H      -4.029135     -4.358783      9.950407
  H      -6.058294     -4.908835      8.670806
  H      -5.273002     -6.292692      7.926466
  H      -4.597851     -3.338672      7.552073
  H      -5.291991     -4.426191      6.341001
  N      -4.657848     -2.411270      4.931086
  H      -5.636236     -2.447241      5.225106
  H      -4.591345     -1.595706      4.315711
  H      -4.095962     -2.215657      5.776373
  N      -5.458658     -3.106278      2.508117
  N      -8.118167     -1.889102      2.992840
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.891145921797
  N      -2.908259     -3.810686      2.034356
  C      -3.077925     -4.737787      0.934247
  C      -3.039554     -6.155762      1.487916
  N      -3.925820     -6.250901      2.681159
  C      -5.260718     -6.827763      2.391131
  C      -6.204445     -6.540810      3.557585
  N      -6.357059     -5.108714      3.800198
  Mo     -4.376918     -4.191858      3.473828
  N      -3.320543     -5.024452      5.155176
  C      -2.409178     -6.021748      4.587888
  C      -3.224148     -7.002547      3.759944
  H      -1.868912     -6.604971      5.345953
  H      -1.630176     -5.559397      3.946747
  H      -3.967996     -7.475730      4.410673
  H      -2.606189     -7.795398      3.302063
  H      -7.147186     -7.056680      3.340238
  H      -5.804450     -7.072096      4.450212
  H      -5.641904     -6.345676      1.478947
  H      -5.169776     -7.915904      2.206800
  H      -2.283199     -4.661012      0.179235
  H      -4.039531     -4.567832      0.395247
  H      -2.010179     -6.344314      1.822056
  H      -3.317042     -6.931530      0.753460
  C       1.825585     -1.807779      3.150558
  N       0.610347     -0.999442      3.090842
  C      -0.490908     -1.547014      3.896330
  C      -1.163955     -2.782121      3.297907
  C      -1.930090     -2.695372      1.951045
  C      -0.907122     -2.798939      0.791950
  C      -1.404182     -2.418567     -0.611092
  C      -2.143200     -1.077683     -0.614699
  C      -3.245314     -1.082467      0.445120
  C      -2.649425     -1.330194      1.829273
  C      -9.964233     -7.225294      6.228770
  N      -8.569433     -7.283339      5.805850
  C      -7.769880     -6.146399      6.267654
  C      -8.060263     -4.809913      5.582215
  C      -7.750617     -4.674929      4.051792
  C      -8.842419     -5.464374      3.266619
  C      -8.858404     -5.235090      1.751341
  C      -8.856247     -3.728967      1.367945
  C      -9.167036     -2.884071      2.584724
  C      -8.368228     -3.140793      3.779853
  C      -3.329917     -0.483735      8.521317
  N      -2.978089     -1.413754      7.451621
  C      -2.258499     -2.598364      7.935123
  C      -2.095060     -3.620858      6.807814
  C      -3.181419     -4.743394      6.608272
  C      -2.690673     -5.979773      7.412286
  C      -2.705960     -5.779859      8.934196
  C      -4.090683     -5.335648      9.460994
  C      -5.096034     -5.254697      8.313167
  C      -4.590039     -4.362361      7.176214
  H       2.174054     -2.014318      4.187190
  H       2.634343     -1.297951      2.605742
  H       1.654355     -2.776140      2.657648
  H       0.827499     -0.058791      3.423925
  H      -0.140379     -1.822590      4.919994
  H      -1.237585     -0.748269      4.027563
  H      -0.447117     -3.618692      3.232467
  H      -1.944133     -3.131205      3.993704
  H      -0.454419     -3.806935      0.788734
  H      -0.099462     -2.099058      1.060556
  H      -0.542541     -2.385670     -1.298263
  H      -2.087901     -3.181662     -1.015452
  H      -2.559127     -0.880343     -1.616410
  H      -1.436940     -0.255690     -0.397476
  H      -3.789135     -0.123130      0.441305
  H      -3.978065     -1.868783      0.214959
  H      -3.434480     -1.279155      2.597746
  H      -1.920176     -0.527978      2.031381
  H     -10.090923     -7.022721      7.314832
  H     -10.493426     -6.432237      5.680826
  H     -10.460251     -8.176526      5.991197
  H      -8.150134     -8.137352      6.175167
  H      -7.911547     -5.978593      7.359662
  H      -6.711073     -6.398625      6.127147
  H      -7.452022     -4.056377      6.107516
  H      -9.112191     -4.535452      5.773754
  H      -8.794269     -6.534659      3.494172
  H      -9.809264     -5.147763      3.690136
  H      -9.736382     -5.753437      1.332593
  H      -7.969315     -5.709223      1.304293
  H      -9.533655     -3.503211      0.529617
  H      -7.838925     -3.463084      1.052685
  H     -10.196808     -2.540946      2.716305
  H      -8.649838     -1.079774      3.347132
  H      -6.425393     -2.859041      3.027777
  H      -8.903053     -2.937404      4.711292
  H      -4.068974     -0.953076      9.186508
  H      -3.782688      0.419435      8.091806
  H      -2.466629     -0.181250      9.147617
  H      -2.384012     -0.931157      6.773611
  H      -2.842697     -3.007553      8.771500
  H      -1.267147     -2.329697      8.356045
  H      -2.024605     -3.061266      5.867291
  H      -1.119059     -4.120415      6.914386
  H      -1.661850     -6.236520      7.122911
  H      -3.318067     -6.846649      7.147631
  H      -2.396701     -6.722954      9.408935
  H      -1.934637     -5.045447      9.213287
  H      -4.452061     -6.026138     10.237450
  H      -4.019841     -4.347490      9.946148
  H      -6.062983     -4.871798      8.675427
  H      -5.299160     -6.268176      7.932013
  H      -4.591337     -3.323755      7.540242
  H      -5.296301     -4.414020      6.337467
  N      -4.650971     -2.401598      4.917503
  H      -5.623346     -2.441283      5.231838
  H      -4.599672     -1.587308      4.299171
  H      -4.075191     -2.203855      5.752406
  N      -5.471015     -3.113981      2.498328
  N      -8.124881     -1.904029      2.998361
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.893961556087
  N      -2.899677     -3.816380      2.052164
  C      -3.080721     -4.727249      0.939234
  C      -3.055569     -6.152250      1.476573
  N      -3.935805     -6.249761      2.674401
  C      -5.271695     -6.826253      2.386194
  C      -6.214175     -6.544905      3.554507
  N      -6.367542     -5.114138      3.802240
  Mo     -4.385395     -4.193780      3.469882
  N      -3.327872     -5.027697      5.151402
  C      -2.416519     -6.023005      4.580993
  C      -3.231885     -7.002246      3.751187
  H      -1.875453     -6.608388      5.337036
  H      -1.638994     -5.558637      3.939465
  H      -3.975288     -7.476489      4.401762
  H      -2.614135     -7.794307      3.291653
  H      -7.156203     -7.061144      3.334359
  H      -5.814486     -7.080006      4.445094
  H      -5.654878     -6.338970      1.477530
  H      -5.180848     -7.913320      2.195298
  H      -2.284221     -4.649828      0.186168
  H      -4.040420     -4.541210      0.402457
  H      -2.026478     -6.359646      1.799961
  H      -3.349294     -6.914126      0.734170
  C       1.814571     -1.781204      3.165601
  N       0.597561     -0.977380      3.095902
  C      -0.503898     -1.521552      3.902045
  C      -1.169499     -2.764359      3.311993
  C      -1.931056     -2.692338      1.961314
  C      -0.895345     -2.799995      0.812970
  C      -1.366861     -2.415709     -0.597488
  C      -2.109015     -1.077114     -0.609935
  C      -3.230649     -1.091439      0.427559
  C      -2.658798     -1.333950      1.822833
  C      -9.953470     -7.251777      6.233090
  N      -8.558628     -7.298829      5.809086
  C      -7.767635     -6.156315      6.271273
  C      -8.066974     -4.821335      5.587889
  C      -7.760368     -4.682965      4.056928
  C      -8.852328     -5.473706      3.272723
  C      -8.867785     -5.242561      1.758284
  C      -8.883035     -3.736152      1.374028
  C      -9.177659     -2.889064      2.593818
  C      -8.375727     -3.152795      3.788346
  C      -3.270828     -0.472803      8.498895
  N      -2.940789     -1.420274      7.437554
  C      -2.242713     -2.613900      7.931577
  C      -2.087428     -3.642246      6.808613
  C      -3.188442     -4.749849      6.604715
  C      -2.718270     -5.992664      7.410205
  C      -2.727680     -5.787967      8.931587
  C      -4.102638     -5.315638      9.458980
  C      -5.109252     -5.224949      8.313126
  C      -4.592659     -4.348597      7.168535
  H       2.160130     -1.978041      4.204284
  H       2.622611     -1.273063      2.619613
  H       1.648284     -2.754063      2.679946
  H       0.810812     -0.032852      3.420495
  H      -0.156053     -1.786375      4.928901
  H      -1.253301     -0.724098      4.023588
  H      -0.447575     -3.596608      3.251701
  H      -1.945971     -3.114875      4.009869
  H      -0.446748     -3.809530      0.816727
  H      -0.089153     -2.103376      1.092892
  H      -0.491934     -2.377808     -1.266406
  H      -2.039845     -3.177794     -1.019496
  H      -2.506595     -0.876410     -1.617686
  H      -1.410324     -0.254699     -0.375099
  H      -3.782287     -0.136912      0.413843
  H      -3.951398     -1.883016      0.180366
  H      -3.458267     -1.286966      2.576217
  H      -1.940121     -0.525235      2.036026
  H     -10.081097     -7.045884      7.318388
  H     -10.490686     -6.466137      5.682487
  H     -10.440532     -8.208675      6.000125
  H      -8.132260     -8.149317      6.178374
  H      -7.909909     -5.991042      7.363467
  H      -6.707133     -6.400188      6.129121
  H      -7.461702     -4.064614      6.112211
  H      -9.119915     -4.552219      5.781601
  H      -8.802530     -6.544539      3.499201
  H      -9.819569     -5.157303      3.696252
  H      -9.739157     -5.770296      1.337853
  H      -7.973272     -5.706926      1.311718
  H      -9.580136     -3.519338      0.549897
  H      -7.876134     -3.460864      1.034919
  H     -10.201894     -2.531512      2.729863
  H      -8.630776     -1.093793      3.370114
  H      -6.429853     -2.869021      3.019115
  H      -8.911539     -2.948069      4.718921
  H      -4.017229     -0.919962      9.170911
  H      -3.706119      0.435389      8.061556
  H      -2.399681     -0.182327      9.119790
  H      -2.337663     -0.955654      6.754650
  H      -2.838842     -3.010748      8.765678
  H      -1.250089     -2.358312      8.357947
  H      -2.005589     -3.085458      5.867489
  H      -1.118503     -4.154343      6.920639
  H      -1.694460     -6.268112      7.120793
  H      -3.361203     -6.848671      7.147379
  H      -2.435771     -6.735085      9.408887
  H      -1.942319     -5.067131      9.207287
  H      -4.474345     -5.994321     10.240847
  H      -4.012867     -4.326088      9.937873
  H      -6.069248     -4.825165      8.675346
  H      -5.329003     -6.237327      7.938745
  H      -4.582559     -3.306367      7.521463
  H      -5.299043     -4.401891      6.329902
  N      -4.641347     -2.395398      4.904258
  H      -5.606020     -2.439247      5.241059
  H      -4.607005     -1.582458      4.282932
  H      -4.049471     -2.194384      5.727023
  N      -5.480407     -3.124089      2.489546
  N      -8.126544     -1.919757      3.002169
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.896691956007
  N      -2.892090     -3.818722      2.069293
  C      -3.085356     -4.712171      0.943304
  C      -3.071445     -6.143700      1.463325
  N      -3.943976     -6.245189      2.666469
  C      -5.280316     -6.823098      2.381712
  C      -6.220455     -6.548123      3.553012
  N      -6.376301     -5.118624      3.805216
  Mo     -4.393067     -4.192937      3.466291
  N      -3.333494     -5.029046      5.146811
  C      -2.420705     -6.019842      4.571803
  C      -3.235358     -6.998153      3.739856
  H      -1.877129     -6.606904      5.324992
  H      -1.646301     -5.551242      3.929732
  H      -3.976715     -7.475445      4.390438
  H      -2.616862     -7.787727      3.277324
  H      -7.161197     -7.066305      3.331726
  H      -5.818971     -7.085957      4.441235
  H      -5.667212     -6.331599      1.476864
  H      -5.188284     -7.909011      2.184711
  H      -2.288206     -4.633178      0.191234
  H      -4.043556     -4.510481      0.410298
  H      -2.042646     -6.368539      1.774765
  H      -3.381119     -6.891192      0.713193
  C       1.807069     -1.742900      3.203897
  N       0.585757     -0.946274      3.109428
  C      -0.523806     -1.486499      3.908497
  C      -1.177322     -2.739242      3.325634
  C      -1.932810     -2.686739      1.969283
  C      -0.884450     -2.804727      0.831800
  C      -1.332969     -2.428733     -0.589005
  C      -2.080001     -1.092775     -0.620127
  C      -3.219208     -1.109795      0.398904
  C      -2.669202     -1.336113      1.806579
  C      -9.944729     -7.274256      6.239941
  N      -8.550476     -7.313172      5.813795
  C      -7.765282     -6.167416      6.276499
  C      -8.071704     -4.833149      5.596001
  C      -7.768777     -4.690415      4.064195
  C      -8.861912     -5.480683      3.280851
  C      -8.875866     -5.247045      1.767286
  C      -8.908380     -3.740291      1.383356
  C      -9.186988     -2.891906      2.606625
  C      -8.381809     -3.163866      3.800330
  C      -3.206187     -0.462127      8.472196
  N      -2.897410     -1.428752      7.421521
  C      -2.226665     -2.632126      7.929781
  C      -2.078111     -3.667617      6.812751
  C      -3.194998     -4.757985      6.600984
  C      -2.748048     -6.010259      7.404470
  C      -2.753202     -5.805837      8.926000
  C      -4.117879     -5.305565      9.454050
  C      -5.123851     -5.199730      8.309259
  C      -4.594675     -4.336399      7.160491
  H       2.138781     -1.928008      4.250397
  H       2.621340     -1.235692      2.664033
  H       1.652480     -2.721137      2.724481
  H       0.790593      0.003114      3.425527
  H      -0.186085     -1.737916      4.943087
  H      -1.278448     -0.690797      4.012910
  H      -0.448194     -3.565827      3.273798
  H      -1.950144     -3.091093      4.025671
  H      -0.438752     -3.815584      0.849385
  H      -0.080813     -2.107216      1.117190
  H      -0.445852     -2.389344     -1.242244
  H      -1.994821     -3.195891     -1.021203
  H      -2.461306     -0.897852     -1.636059
  H      -1.389112     -0.265569     -0.375838
  H      -3.779115     -0.160234      0.368776
  H      -3.928265     -1.910422      0.142515
  H      -3.481959     -1.288604      2.545821
  H      -1.961165     -0.518812      2.023622
  H     -10.072156     -7.065754      7.324822
  H     -10.488310     -6.494488      5.687686
  H     -10.425155     -8.235181      6.011076
  H      -8.118773     -8.161204      6.182031
  H      -7.907036     -6.005172      7.369238
  H      -6.703827     -6.404830      6.131730
  H      -7.468011     -4.074759      6.119695
  H      -9.125150     -4.567910      5.792532
  H      -8.812173     -6.551724      3.505973
  H      -9.828990     -5.163355      3.704117
  H      -9.740243     -5.783629      1.343948
  H      -7.975616     -5.701324      1.321944
  H      -9.625224     -3.531701      0.574276
  H      -7.912386     -3.455241      1.020579
  H     -10.205857     -2.520539      2.747729
  H      -8.609958     -1.106130      3.397947
  H      -6.433635     -2.876835      3.012367
  H      -8.917900     -2.957724      4.730537
  H      -3.963590     -0.883424      9.148595
  H      -3.619125      0.451238      8.024347
  H      -2.328790     -0.185943      9.091009
  H      -2.281691     -0.985481      6.735654
  H      -2.838539     -3.013928      8.759358
  H      -1.234166     -2.391737      8.365245
  H      -1.980461     -3.114919      5.871152
  H      -1.118235     -4.194002      6.933900
  H      -1.729821     -6.305165      7.115074
  H      -3.407128     -6.853397      7.140161
  H      -2.480301     -6.758750      9.402994
  H      -1.953791     -5.100619      9.201562
  H      -4.501348     -5.974640     10.238387
  H      -4.008708     -4.316662      9.930374
  H      -6.076589     -4.783059      8.671583
  H      -5.360573     -6.209340      7.937941
  H      -4.572553     -3.291627      7.505531
  H      -5.300140     -4.388007      6.321086
  N      -4.631707     -2.387437      4.891933
  H      -5.589007     -2.434217      5.249500
  H      -4.612094     -1.575350      4.269093
  H      -4.025028     -2.185242      5.703242
  N      -5.490074     -3.131590      2.482811
  N      -8.126662     -1.934264      3.009845
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.899197524080
  N      -2.883621     -3.825499      2.088736
  C      -3.085998     -4.704123      0.951573
  C      -3.085711     -6.141467      1.456686
  N      -3.953045     -6.245294      2.663945
  C      -5.290095     -6.823719      2.381940
  C      -6.228574     -6.552196      3.554941
  N      -6.385522     -5.123690      3.809659
  Mo     -4.400143     -4.194820      3.466062
  N      -3.341006     -5.033847      5.146831
  C      -2.427024     -6.021064      4.568374
  C      -3.241267     -6.998735      3.735128
  H      -1.881148     -6.609117      5.319511
  H      -1.655502     -5.549032      3.925353
  H      -3.981429     -7.477866      4.385864
  H      -2.622365     -7.786844      3.270623
  H      -7.168644     -7.071331      3.332563
  H      -5.826513     -7.091902      4.441805
  H      -5.679207     -6.329250      1.479574
  H      -5.197781     -7.908923      2.180925
  H      -2.286463     -4.624987      0.201895
  H      -4.041700     -4.487776      0.420032
  H      -2.057938     -6.383842      1.758310
  H      -3.409946     -6.875558      0.699704
  C       1.788034     -1.702402      3.218371
  N       0.562790     -0.914965      3.115260
  C      -0.544137     -1.455410      3.915231
  C      -1.186053     -2.718068      3.341864
  C      -1.936107     -2.683648      1.981568
  C      -0.875531     -2.804031      0.854710
  C      -1.301894     -2.428742     -0.573102
  C      -2.056602     -1.097823     -0.615271
  C      -3.212616     -1.125659      0.383487
  C      -2.683605     -1.342163      1.800862
  C      -9.944148     -7.299325      6.231591
  N      -8.548560     -7.328789      5.808911
  C      -7.771554     -6.179450      6.276503
  C      -8.082792     -4.845198      5.599286
  C      -7.778092     -4.697478      4.068153
  C      -8.869860     -5.486917      3.281526
  C      -8.877919     -5.250127      1.769479
  C      -8.925628     -3.743139      1.387736
  C      -9.191443     -2.893669      2.613837
  C      -8.386267     -3.173884      3.808203
  C      -3.130370     -0.449637      8.435883
  N      -2.847713     -1.438751      7.399084
  C      -2.203696     -2.649769      7.923853
  C      -2.066328     -3.696083      6.815906
  C      -3.201324     -4.767445      6.601129
  C      -2.777200     -6.027634      7.404067
  C      -2.773373     -5.820044      8.925482
  C      -4.125510     -5.289552      9.456651
  C      -5.133866     -5.170671      8.315092
  C      -4.594847     -4.323564      7.158524
  H       2.118731     -1.875988      4.265511
  H       2.598253     -1.194455      2.676339
  H       1.641504     -2.685673      2.747338
  H       0.759985      0.038946      3.422193
  H      -0.208199     -1.694522      4.952375
  H      -1.303841     -0.663785      4.009669
  H      -0.449704     -3.538258      3.296358
  H      -1.954486     -3.071817      4.044900
  H      -0.431227     -3.815000      0.880425
  H      -0.075470     -2.106537      1.149227
  H      -0.403293     -2.382381     -1.209445
  H      -1.950471     -3.198687     -1.019495
  H      -2.421792     -0.903231     -1.636917
  H      -1.375830     -0.267062     -0.356849
  H      -3.782709     -0.182886      0.341879
  H      -3.907543     -1.934334      0.114529
  H      -3.509024     -1.299597      2.525896
  H      -1.988056     -0.516220      2.025283
  H     -10.075959     -7.089647      7.315614
  H     -10.492524     -6.524695      5.676890
  H     -10.416384     -8.264506      6.003573
  H      -8.112347     -8.174890      6.176402
  H      -7.917279     -6.021022      7.369134
  H      -6.708312     -6.409908      6.132998
  H      -7.482676     -4.085145      6.125068
  H      -9.137456     -4.584261      5.795022
  H      -8.820749     -6.558302      3.504490
  H      -9.837765     -5.169120      3.701844
  H      -9.734046     -5.794622      1.340376
  H      -7.971524     -5.694587      1.327677
  H      -9.658792     -3.542160      0.592121
  H      -7.940274     -3.448696      1.005356
  H     -10.204867     -2.509626      2.757640
  H      -8.586784     -1.118197      3.419815
  H      -6.433970     -2.885077      3.005722
  H      -8.923601     -2.965282      4.737097
  H      -3.896136     -0.841655      9.120190
  H      -3.521678      0.466898      7.975254
  H      -2.244998     -0.186413      9.048747
  H      -2.221903     -1.020365      6.706455
  H      -2.828420     -3.013257      8.752143
  H      -1.210083     -2.423604      8.364447
  H      -1.953605     -3.151230      5.871735
  H      -1.116421     -4.237955      6.946309
  H      -1.765976     -6.343936      7.112408
  H      -3.454202     -6.857135      7.142067
  H      -2.519085     -6.777369      9.403923
  H      -1.958538     -5.130951      9.196978
  H      -4.519034     -5.946515     10.246309
  H      -3.994622     -4.300762      9.927543
  H      -6.078016     -4.735837      8.678805
  H      -5.388973     -6.177846      7.949982
  H      -4.559268     -3.275938      7.493347
  H      -5.301929     -4.375136      6.320077
  N      -4.621647     -2.381323      4.882096
  H      -5.572301     -2.428333      5.257823
  H      -4.613107     -1.570166      4.257521
  H      -4.001694     -2.179086      5.683223
  N      -5.496330     -3.139740      2.477794
  N      -8.122706     -1.947726      3.014213
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.901616844833
  N      -2.875919     -3.829368      2.104394
  C      -3.087397     -4.692729      0.956075
  C      -3.098967     -6.135303      1.445746
  N      -3.959682     -6.243081      2.657626
  C      -5.297266     -6.823132      2.379869
  C      -6.232619     -6.555997      3.556325
  N      -6.391534     -5.128501      3.813864
  Mo     -4.405613     -4.195046      3.463504
  N      -3.345986     -5.037932      5.143036
  C      -2.429591     -6.019771      4.560209
  C      -3.242678     -6.997044      3.725196
  H      -1.880341     -6.608535      5.308564
  H      -1.661923     -5.542591      3.916517
  H      -3.980348     -7.479663      4.376158
  H      -2.622797     -7.782323      3.257420
  H      -7.172049     -7.076964      3.334875
  H      -5.827677     -7.097134      4.441069
  H      -5.690274     -6.326071      1.480615
  H      -5.204016     -7.907517      2.174761
  H      -2.286375     -4.612744      0.208235
  H      -4.040743     -4.462541      0.426904
  H      -2.072228     -6.394055      1.736527
  H      -3.437548     -6.855610      0.682163
  C       1.776003     -1.654656      3.261033
  N       0.545122     -0.878179      3.131061
  C      -0.569978     -1.418101      3.921100
  C      -1.196073     -2.691789      3.354323
  C      -1.939766     -2.678161      1.989083
  C      -0.867937     -2.805198      0.872165
  C      -1.275466     -2.437940     -0.563755
  C      -2.036703     -1.111267     -0.622142
  C      -3.207388     -1.143612      0.360088
  C      -2.697140     -1.345601      1.786895
  C      -9.937709     -7.319314      6.239319
  N      -8.542605     -7.343041      5.815283
  C      -7.769826     -6.191191      6.282486
  C      -8.086495     -4.857614      5.607072
  C      -7.783864     -4.704885      4.075374
  C      -8.874970     -5.494270      3.287381
  C      -8.879656     -5.252473      1.776264
  C      -8.944732     -3.744503      1.396992
  C      -9.195821     -2.894806      2.626637
  C      -8.388151     -3.183920      3.820860
  C      -3.055896     -0.441771      8.393201
  N      -2.796611     -1.454849      7.373366
  C      -2.182691     -2.672504      7.918829
  C      -2.053468     -3.730986      6.821990
  C      -3.208323     -4.779375      6.598176
  C      -2.814560     -6.049358      7.400279
  C      -2.807655     -5.840517      8.921363
  C      -4.146736     -5.276906      9.450552
  C      -5.151863     -5.140347      8.308599
  C      -4.595685     -4.309974      7.148440
  H       2.090624     -1.816764      4.316199
  H       2.592325     -1.144721      2.727620
  H       1.644965     -2.642975      2.795280
  H       0.730412      0.080615      3.430265
  H      -0.246040     -1.643311      4.966286
  H      -1.336790     -0.630574      3.997011
  H      -0.450911     -3.504459      3.317571
  H      -1.960116     -3.047505      4.059916
  H      -0.425000     -3.816425      0.909577
  H      -0.071270     -2.105643      1.171147
  H      -0.367017     -2.388199     -1.186443
  H      -1.912592     -3.213564     -1.018042
  H      -2.387706     -0.922129     -1.650123
  H      -1.364369     -0.275524     -0.355705
  H      -3.785610     -0.206522      0.304281
  H      -3.890779     -1.960698      0.084093
  H      -3.533826     -1.304698      2.499056
  H      -2.012784     -0.510878      2.014117
  H     -10.069537     -7.106494      7.322830
  H     -10.490742     -6.549779      5.682377
  H     -10.404937     -8.287678      6.015433
  H      -8.102288     -8.186969      6.182548
  H      -7.915049     -6.034596      7.375575
  H      -6.705882     -6.416641      6.136873
  H      -7.487936     -4.096362      6.133057
  H      -9.141857     -4.599913      5.804307
  H      -8.824184     -6.566800      3.507485
  H      -9.844205     -5.177617      3.707265
  H      -9.727976     -5.805344      1.342176
  H      -7.966461     -5.685842      1.336311
  H      -9.696566     -3.550569      0.616907
  H      -7.970766     -3.439891      0.992292
  H     -10.204178     -2.498442      2.775094
  H      -8.561184     -1.129684      3.445717
  H      -6.433313     -2.892240      3.000505
  H      -8.924716     -2.972616      4.749709
  H      -3.832813     -0.802062      9.082468
  H      -3.422649      0.476764      7.916606
  H      -2.164932     -0.191456      9.003724
  H      -2.158365     -1.063771      6.675825
  H      -2.823412     -3.015985      8.743498
  H      -1.189856     -2.460778      8.368446
  H      -1.918490     -3.195976      5.875659
  H      -1.116829     -4.291039      6.967815
  H      -1.811036     -6.389477      7.110304
  H      -3.510356     -6.862586      7.136862
  H      -2.577031     -6.803013      9.400827
  H      -1.977123     -5.170525      9.193165
  H      -4.555118     -5.921330     10.242567
  H      -3.992942     -4.289741      9.917819
  H      -6.086654     -4.684718      8.670224
  H      -5.427468     -6.143376      7.947048
  H      -4.544686     -3.260368      7.474941
  H      -5.300803     -4.358113      6.308354
  N      -4.608763     -2.374939      4.871508
  H      -5.551424     -2.422546      5.266734
  H      -4.612265     -1.564330      4.246341
  H      -3.973957     -2.172905      5.660956
  N      -5.503005     -3.146225      2.473915
  N      -8.117551     -1.960819      3.023215
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.904054414918
  N      -2.865724     -3.837175      2.123236
  C      -3.085019     -4.686544      0.964597
  C      -3.111575     -6.134029      1.439965
  N      -3.966658     -6.244275      2.656286
  C      -5.304845     -6.825864      2.383291
  C      -6.237526     -6.560181      3.561987
  N      -6.398092     -5.133273      3.819625
  Mo     -4.410246     -4.196847      3.463355
  N      -3.352106     -5.043513      5.143217
  C      -2.432879     -6.020104      4.556918
  C      -3.244611     -6.997972      3.721121
  H      -1.879996     -6.608438      5.303312
  H      -1.669247     -5.538022      3.912114
  H      -3.979922     -7.483345      4.372854
  H      -2.623771     -7.780989      3.250836
  H      -7.176220     -7.083047      3.341706
  H      -5.830508     -7.101254      4.445801
  H      -5.700936     -6.328001      1.485786
  H      -5.211034     -7.909938      2.176554
  H      -2.281127     -4.607243      0.219640
  H      -4.035057     -4.442030      0.436313
  H      -2.086610     -6.411073      1.720223
  H      -3.465153     -6.840266      0.670244
  C       1.755506     -1.602423      3.285166
  N       0.518744     -0.839532      3.138962
  C      -0.595942     -1.381454      3.925934
  C      -1.206162     -2.666840      3.369215
  C      -1.943647     -2.674658      2.000109
  C      -0.861290     -2.803751      0.892580
  C      -1.252044     -2.441985     -0.549777
  C      -2.022138     -1.121372     -0.621061
  C      -3.206306     -1.162262      0.344642
  C      -2.713460     -1.352663      1.779279
  C      -9.943304     -7.336900      6.231527
  N      -8.547593     -7.356015      5.809335
  C      -7.778266     -6.204323      6.281724
  C      -8.096295     -4.869587      5.610615
  C      -7.790949     -4.710908      4.079831
  C      -8.881272     -5.497257      3.287447
  C      -8.877458     -5.252821      1.778192
  C      -8.956974     -3.745201      1.401867
  C      -9.194908     -2.894349      2.634024
  C      -8.388350     -3.192603      3.829869
  C      -2.981567     -0.435782      8.348609
  N      -2.744929     -1.471593      7.345938
  C      -2.158161     -2.693743      7.911678
  C      -2.039093     -3.766287      6.827808
  C      -3.214079     -4.791882      6.598807
  C      -2.846813     -6.070829      7.399406
  C      -2.830019     -5.859829      8.920415
  C      -4.153647     -5.263184      9.453100
  C      -5.160766     -5.111572      8.314704
  C      -4.594281     -4.298754      7.146409
  H       2.063451     -1.751219      4.343249
  H       2.569811     -1.089521      2.753550
  H       1.638477     -2.596319      2.827993
  H       0.691938      0.124388      3.428307
  H      -0.277439     -1.592543      4.975268
  H      -1.369814     -0.600048      3.988147
  H      -0.451869     -3.471159      3.340510
  H      -1.965131     -3.024492      4.078802
  H      -0.418166     -3.814214      0.939087
  H      -0.068906     -2.101694      1.196866
  H      -0.334812     -2.385817     -1.159144
  H      -1.876589     -3.223003     -1.012666
  H      -2.359922     -0.935901     -1.654289
  H      -1.359601     -0.280566     -0.345398
  H      -3.793558     -0.231823      0.277239
  H      -3.877360     -1.987038      0.060694
  H      -3.560636     -1.317067      2.478918
  H      -2.042140     -0.508454      2.010573
  H     -10.077699     -7.124274      7.314761
  H     -10.498497     -6.569618      5.673844
  H     -10.406406     -8.306925      6.007485
  H      -8.105690     -8.199989      6.174284
  H      -7.925747     -6.051834      7.375143
  H      -6.713632     -6.426308      6.136013
  H      -7.500019     -4.108697      6.139788
  H      -9.152396     -4.614152      5.806628
  H      -8.833680     -6.569507      3.505850
  H      -9.850836     -5.178098      3.702527
  H      -9.716754     -5.812512      1.336478
  H      -7.958141     -5.676707      1.343867
  H      -9.725352     -3.558800      0.636893
  H      -7.995262     -3.431625      0.976922
  H     -10.197622     -2.485563      2.784709
  H      -8.530334     -1.140498      3.467815
  H      -6.428511     -2.899766      2.993633
  H      -8.925159     -2.976768      4.757336
  H      -3.767723     -0.765979      9.042879
  H      -3.326163      0.483299      7.856505
  H      -2.085177     -0.196429      8.955969
  H      -2.096203     -1.107072      6.643311
  H      -2.811720     -3.016784      8.734803
  H      -1.165487     -2.494253      8.367423
  H      -1.883152     -3.243841      5.877792
  H      -1.115970     -4.344109      6.989233
  H      -1.852215     -6.434470      7.106659
  H      -3.562022     -6.867755      7.138331
  H      -2.620658     -6.826737      9.401066
  H      -1.982871     -5.209100      9.188259
  H      -4.572618     -5.893949     10.250813
  H      -3.975459     -4.277335      9.914172
  H      -6.085274     -4.636051      8.677630
  H      -5.456771     -6.110892      7.959969
  H      -4.529017     -3.246788      7.462335
  H      -5.301112     -4.346466      6.307298
  N      -4.593976     -2.368327      4.861044
  H      -5.531566     -2.410425      5.270306
  H      -4.600687     -1.558057      4.235211
  H      -3.948156     -2.171138      5.642679
  N      -5.506240     -3.153425      2.469972
  N      -8.107443     -1.973529      3.028677
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.906409899538
  N      -2.856190     -3.842897      2.139467
  C      -3.084043     -4.678383      0.971003
  C      -3.124651     -6.130205      1.431861
  N      -3.972736     -6.243792      2.653263
  C      -5.311640     -6.827236      2.386465
  C      -6.239774     -6.562979      3.569123
  N      -6.401620     -5.136646      3.826971
  Mo     -4.413266     -4.196898      3.462280
  N      -3.357173     -5.048476      5.141517
  C      -2.434616     -6.019731      4.552140
  C      -3.244655     -6.997635      3.714504
  H      -1.878773     -6.607943      5.296799
  H      -1.674325     -5.532499      3.907288
  H      -3.977249     -7.486585      4.366734
  H      -2.622779     -7.777771      3.240946
  H      -7.178449     -7.087705      3.352211
  H      -5.828686     -7.103851      4.451200
  H      -5.712140     -6.328983      1.491170
  H      -5.217358     -7.911035      2.178376
  H      -2.278253     -4.599857      0.228202
  H      -4.030941     -4.419815      0.444628
  H      -2.101632     -6.425341      1.700230
  H      -3.493826     -6.821785      0.656423
  C       1.737513     -1.546100      3.315414
  N       0.494142     -0.798477      3.147425
  C      -0.622701     -1.342994      3.927996
  C      -1.216220     -2.639963      3.380822
  C      -1.947383     -2.669952      2.007944
  C      -0.854764     -2.802891      0.909567
  C      -1.229650     -2.448044     -0.539050
  C      -2.007120     -1.132689     -0.624290
  C      -3.204074     -1.179288      0.325711
  C      -2.728211     -1.357912      1.767616
  C      -9.935411     -7.359400      6.236343
  N      -8.539122     -7.371247      5.815413
  C      -7.775876     -6.215665      6.288397
  C      -8.100341     -4.881599      5.618643
  C      -7.794529     -4.716488      4.088019
  C      -8.882183     -5.502847      3.291484
  C      -8.871598     -5.251699      1.783508
  C      -8.969536     -3.742885      1.411453
  C      -9.193128     -2.892181      2.647112
  C      -8.385806     -3.200412      3.844111
  C      -2.909992     -0.434298      8.294908
  N      -2.690606     -1.494063      7.313084
  C      -2.136569     -2.719133      7.905353
  C      -2.025255     -3.808934      6.838643
  C      -3.222987     -4.806201      6.597954
  C      -2.892505     -6.096333      7.396396
  C      -2.872890     -5.886480      8.917443
  C      -4.178830     -5.250713      9.448026
  C      -5.181517     -5.076385      8.309242
  C      -4.595296     -4.283834      7.136875
  H       2.033665     -1.682037      4.378517
  H       2.552647     -1.028779      2.789561
  H       1.637944     -2.545247      2.865688
  H       0.653119      0.170440      3.427374
  H      -0.312040     -1.540219      4.982566
  H      -1.404130     -0.568048      3.974694
  H      -0.452311     -3.435500      3.360736
  H      -1.969749     -2.999017      4.094748
  H      -0.412200     -3.813045      0.965774
  H      -0.065855     -2.098581      1.217681
  H      -0.304395     -2.387165     -1.136089
  H      -1.842602     -3.234478     -1.008369
  H      -2.331813     -0.951702     -1.662369
  H      -1.353380     -0.287379     -0.341132
  H      -3.798433     -0.254379      0.246377
  H      -3.864805     -2.010810      0.035658
  H      -3.585497     -1.326411      2.454887
  H      -2.068980     -0.504927      2.001948
  H     -10.072064     -7.144211      7.318778
  H     -10.495066     -6.597201      5.675813
  H     -10.392299     -8.333175      6.015201
  H      -8.092523     -8.212811      6.180747
  H      -7.924470     -6.064845      7.381904
  H      -6.709720     -6.431452      6.141999
  H      -7.507705     -4.118558      6.149384
  H      -9.158183     -4.631140      5.814018
  H      -8.832373     -6.576724      3.506191
  H      -9.854372     -5.185788      3.704539
  H      -9.701384     -5.819627      1.334091
  H      -7.944226     -5.663244      1.352839
  H      -9.756937     -3.563786      0.663929
  H      -8.021077     -3.418333      0.963146
  H     -10.190690     -2.471662      2.801755
  H      -8.496467     -1.149765      3.494540
  H      -6.422112     -2.905346      2.989110
  H      -8.921079     -2.979718      4.771506
  H      -3.709897     -0.732383      8.988371
  H      -3.228110      0.483847      7.783579
  H      -2.012412     -0.205748      8.905352
  H      -2.026984     -1.158525      6.609541
  H      -2.807330     -3.017583      8.723927
  H      -1.146419     -2.532511      8.372056
  H      -1.839152     -3.302976      5.885430
  H      -1.120767     -4.407857      7.024044
  H      -1.908101     -6.486989      7.105207
  H      -3.628610     -6.872860      7.132326
  H      -2.693247     -6.859168      9.397924
  H      -2.007601     -5.261131      9.187565
  H      -4.614992     -5.866207     10.248000
  H      -3.972663     -4.268661      9.905412
  H      -6.093038     -4.575502      8.670177
  H      -5.503805     -6.069069      7.958597
  H      -4.512091     -3.230470      7.443534
  H      -5.299943     -4.327187      6.295767
  N      -4.576004     -2.360517      4.850424
  H      -5.507629     -2.396276      5.273873
  H      -4.585159     -1.550287      4.224594
  H      -3.918454     -2.168752      5.623740
  N      -5.509270     -3.158058      2.468391
  N      -8.095542     -1.984835      3.039423
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.908732592695
  N      -2.844473     -3.849836      2.156794
  C      -3.081237     -4.671578      0.978942
  C      -3.137061     -6.127735      1.425112
  N      -3.977472     -6.244773      2.652075
  C      -5.316721     -6.830879      2.392750
  C      -6.239908     -6.566291      3.579151
  N      -6.403837     -5.140112      3.834750
  Mo     -4.414482     -4.197650      3.462141
  N      -3.362158     -5.054559      5.141501
  C      -2.435325     -6.019789      4.549292
  C      -3.242466     -6.998237      3.709449
  H      -1.876371     -6.607316      5.292485
  H      -1.678456     -5.526821      3.904860
  H      -3.971798     -7.491608      4.362054
  H      -2.618917     -7.774742      3.232317
  H      -7.177985     -7.093957      3.366712
  H      -5.824181     -7.105138      4.460281
  H      -5.722026     -6.334083      1.498861
  H      -5.221571     -7.914751      2.185269
  H      -2.273466     -4.594277      0.238208
  H      -4.024890     -4.398292      0.454677
  H      -2.116406     -6.441969      1.680619
  H      -3.522668     -6.803960      0.644324
  C       1.719197     -1.486520      3.342411
  N       0.468513     -0.756389      3.154567
  C      -0.648168     -1.305405      3.930342
  C      -1.224848     -2.614159      3.393668
  C      -1.950148     -2.665838      2.017845
  C      -0.849162     -2.799238      0.926884
  C      -1.212360     -2.451395     -0.526910
  C      -2.000127     -1.143229     -0.624176
  C      -3.206903     -1.198055      0.312998
  C      -2.744324     -1.365226      1.760720
  C      -9.938312     -7.377012      6.234787
  N      -8.542509     -7.385819      5.811527
  C      -7.779820     -6.232428      6.288149
  C      -8.105314     -4.895893      5.624642
  C      -7.797583     -4.721677      4.094769
  C      -8.884130     -5.504186      3.292819
  C      -8.863559     -5.249478      1.786956
  C      -8.976452     -3.741079      1.419527
  C      -9.187609     -2.890051      2.658035
  C      -8.382102     -3.207803      3.857047
  C      -2.842876     -0.436447      8.233794
  N      -2.636812     -1.519998      7.274805
  C      -2.112972     -2.744452      7.896032
  C      -2.009665     -3.854532      6.850360
  C      -3.230894     -4.821389      6.598715
  C      -2.937833     -6.121844      7.394945
  C      -2.910204     -5.912453      8.916095
  C      -4.193811     -5.233678      9.447744
  C      -5.195307     -5.037457      8.311473
  C      -4.593341     -4.268549      7.130961
  H       2.004421     -1.610157      4.409920
  H       2.533628     -0.962676      2.822126
  H       1.638453     -2.490545      2.899774
  H       0.612190      0.217458      3.424913
  H      -0.343132     -1.489148      4.989004
  H      -1.437564     -0.538121      3.963504
  H      -0.451171     -3.400271      3.381492
  H      -1.972602     -2.974895      4.112700
  H      -0.404979     -3.807927      0.991197
  H      -0.064669     -2.091251      1.237674
  H      -0.280991     -2.383485     -1.113849
  H      -1.813182     -3.244402     -1.001210
  H      -2.314889     -0.967365     -1.666520
  H      -1.356133     -0.291943     -0.335349
  H      -3.809577     -0.279621      0.223566
  H      -3.857183     -2.036716      0.018661
  H      -3.610019     -1.340525      2.437295
  H      -2.098625     -0.502574      1.997437
  H     -10.074394     -7.164134      7.317866
  H     -10.500216     -6.615059      5.676354
  H     -10.393408     -8.350894      6.013007
  H      -8.094338     -8.228199      6.172618
  H      -7.927613     -6.086660      7.382649
  H      -6.713721     -6.446542      6.138391
  H      -7.514368     -4.134831      6.159682
  H      -9.163813     -4.647417      5.819580
  H      -8.837863     -6.577768      3.505711
  H      -9.856920     -5.184469      3.700264
  H      -9.683758     -5.823202      1.328455
  H      -7.929890     -5.651197      1.362894
  H      -9.780511     -3.569555      0.688751
  H      -8.041832     -3.407300      0.950438
  H     -10.180083     -2.459115      2.815107
  H      -8.461125     -1.159208      3.520800
  H      -6.412337     -2.910634      2.983991
  H      -8.916339     -2.981678      4.783638
  H      -3.655609     -0.704344      8.924996
  H      -3.137045      0.478305      7.702070
  H      -1.945758     -0.214789      8.848050
  H      -1.959139     -1.212643      6.571380
  H      -2.799382     -3.016351      8.711064
  H      -1.125498     -2.567598      8.372356
  H      -1.790993     -3.369295      5.893293
  H      -1.126217     -4.474600      7.063720
  H      -1.965729     -6.540983      7.102465
  H      -3.696579     -6.875943      7.130057
  H      -2.762210     -6.890149      9.396752
  H      -2.024571     -5.315985      9.185845
  H      -4.645284     -5.830615     10.253058
  H      -3.955738     -4.255903      9.898271
  H      -6.091388     -4.509592      8.672388
  H      -5.546374     -6.022937      7.968635
  H      -4.491324     -3.213545      7.425203
  H      -5.298488     -4.309844      6.289841
  N      -4.557246     -2.353130      4.840216
  H      -5.484749     -2.379734      5.273687
  H      -4.563689     -1.542869      4.214429
  H      -3.890662     -2.168766      5.608099
  N      -5.509290     -3.162431      2.467102
  N      -8.081185     -1.995729      3.049692
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.910751641972
  N      -2.835174     -3.853293      2.173266
  C      -3.079351     -4.662747      0.987094
  C      -3.147839     -6.122520      1.419623
  N      -3.980920     -6.244083      2.651659
  C      -5.320378     -6.833068      2.399661
  C      -6.237830     -6.568797      3.590877
  N      -6.404077     -5.142851      3.844980
  Mo     -4.415228     -4.197112      3.463661
  N      -3.367464     -5.060577      5.142110
  C      -2.435758     -6.019742      4.548113
  C      -3.239243     -6.997966      3.704669
  H      -1.874941     -6.607129      5.290472
  H      -1.681083     -5.520981      3.905643
  H      -3.965531     -7.496653      4.356629
  H      -2.613578     -7.770135      3.223584
  H      -7.175690     -7.099431      3.384106
  H      -5.816046     -7.105708      4.470374
  H      -5.731072     -6.337734      1.507525
  H      -5.224192     -7.916949      2.192580
  H      -2.270165     -4.586014      0.248004
  H      -4.020039     -4.376749      0.465105
  H      -2.129443     -6.453111      1.663005
  H      -3.547782     -6.784492      0.634076
  C       1.699432     -1.429582      3.365671
  N       0.441950     -0.715820      3.164253
  C      -0.672365     -1.271211      3.935855
  C      -1.233878     -2.589465      3.407324
  C      -1.953605     -2.659529      2.028765
  C      -0.844537     -2.792290      0.944907
  C      -1.196837     -2.449685     -0.513114
  C      -1.993756     -1.147938     -0.620572
  C      -3.209359     -1.210362      0.304684
  C      -2.759241     -1.368788      1.757265
  C      -9.930779     -7.403688      6.233932
  N      -8.533114     -7.403663      5.815992
  C      -7.778960     -6.245534      6.295323
  C      -8.109516     -4.909234      5.633312
  C      -7.798794     -4.727334      4.104418
  C      -8.881778     -5.509325      3.296499
  C      -8.852389     -5.248252      1.792309
  C      -8.981209     -3.738969      1.430263
  C      -9.182501     -2.888847      2.671733
  C      -8.378329     -3.215346      3.873151
  C      -2.766521     -0.437958      8.146279
  N      -2.571987     -1.551367      7.219621
  C      -2.088674     -2.770957      7.881742
  C      -1.994530     -3.907959      6.865944
  C      -3.242234     -4.837548      6.599956
  C      -2.995257     -6.149198      7.392731
  C      -2.964410     -5.943575      8.914406
  C      -4.222474     -5.217511      9.443686
  C      -5.217221     -4.992557      8.306950
  C      -4.592853     -4.249120      7.122022
  H       1.977034     -1.544122      4.435424
  H       2.510915     -0.898481      2.849930
  H       1.635661     -2.436774      2.928232
  H       0.571052      0.261559      3.427710
  H      -0.370702     -1.445082      4.996908
  H      -1.469193     -0.511573      3.959555
  H      -0.451165     -3.366741      3.401421
  H      -1.976001     -2.951851      4.130503
  H      -0.398654     -3.799702      1.015819
  H      -0.064179     -2.081176      1.258821
  H      -0.260116     -2.375108     -1.090701
  H      -1.786351     -3.248175     -0.992135
  H      -2.299215     -0.975913     -1.666210
  H      -1.358745     -0.291772     -0.326301
  H      -3.818878     -0.297327      0.206817
  H      -3.850756     -2.054865      0.006356
  H      -3.632704     -1.350737      2.423763
  H      -2.125717     -0.497963      1.997041
  H     -10.072542     -7.189470      7.315853
  H     -10.496175     -6.646452      5.672123
  H     -10.378108     -8.381663      6.012679
  H      -8.080114     -8.243240      6.178385
  H      -7.931026     -6.101541      7.389293
  H      -6.710752     -6.453163      6.147633
  H      -7.523424     -4.146306      6.171968
  H      -9.170171     -4.666096      5.825418
  H      -8.834517     -6.584139      3.506062
  H      -9.857263     -5.191136      3.700258
  H      -9.663089     -5.828364      1.324931
  H      -7.911275     -5.638867      1.373458
  H      -9.800379     -3.574062      0.714897
  H      -8.058876     -3.395587      0.942203
  H     -10.171207     -2.449761      2.830894
  H      -8.429189     -1.167294      3.548748
  H      -6.403574     -2.914545      2.982974
  H      -8.911254     -2.984679      4.799607
  H      -3.597212     -0.667902      8.829643
  H      -3.029147      0.469239      7.586203
  H      -1.874249     -0.222432      8.770148
  H      -1.874751     -1.280346      6.520009
  H      -2.795744     -3.006163      8.690172
  H      -1.106369     -2.605045      8.372345
  H      -1.733927     -3.452360      5.905239
  H      -1.139446     -4.551614      7.117242
  H      -2.037355     -6.599757      7.101249
  H      -3.777797     -6.876511      7.122544
  H      -2.854892     -6.926668      9.393512
  H      -2.057938     -5.381613      9.188618
  H      -4.693969     -5.794599     10.251336
  H      -3.949690     -4.247126      9.890316
  H      -6.095143     -4.434213      8.665938
  H      -5.601157     -5.967525      7.968686
  H      -4.468138     -3.193907      7.405842
  H      -5.296009     -4.284287      6.278948
  N      -4.540699     -2.346311      4.833982
  H      -5.463668     -2.365787      5.277058
  H      -4.546045     -1.535855      4.208471
  H      -3.865149     -2.167465      5.596028
  N      -5.509677     -3.164981      2.469634
  N      -8.068636     -2.005679      3.063726
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.912791342637
  N      -2.823722     -3.855793      2.189892
  C      -3.078281     -4.652628      0.995880
  C      -3.160351     -6.115974      1.414610
  N      -3.982615     -6.241978      2.653932
  C      -5.321778     -6.836276      2.413551
  C      -6.231719     -6.569462      3.610019
  N      -6.401977     -5.143165      3.857599
  Mo     -4.413588     -4.193860      3.465953
  N      -3.371397     -5.063020      5.144270
  C      -2.432808     -6.014026      4.548233
  C      -3.230680     -6.994058      3.701593
  H      -1.868585     -6.599706      5.289785
  H      -1.681956     -5.507786      3.907382
  H      -3.951674     -7.500067      4.353728
  H      -2.601559     -7.760113      3.215581
  H      -7.168737     -7.105236      3.412347
  H      -5.801554     -7.100479      4.489152
  H      -5.739976     -6.345971      1.522285
  H      -5.223464     -7.920745      2.210362
  H      -2.268698     -4.577484      0.257129
  H      -4.016439     -4.352519      0.478017
  H      -2.144373     -6.464148      1.642656
  H      -3.577334     -6.762820      0.625416
  C       1.687341     -1.386360      3.376479
  N       0.426931     -0.682439      3.160909
  C      -0.686805     -1.237226      3.932065
  C      -1.238555     -2.564447      3.417285
  C      -1.955047     -2.652802      2.038125
  C      -0.841053     -2.784929      0.958315
  C      -1.186969     -2.448302     -0.502970
  C      -1.993537     -1.153578     -0.618852
  C      -3.214865     -1.223191      0.298315
  C      -2.772883     -1.372368      1.754343
  C      -9.935581     -7.424274      6.226606
  N      -8.537592     -7.421002      5.809235
  C      -7.784723     -6.265797      6.295537
  C      -8.114891     -4.925822      5.641045
  C      -7.798957     -4.731758      4.113972
  C      -8.877353     -5.512235      3.297686
  C      -8.835983     -5.245555      1.795803
  C      -8.980531     -3.736182      1.439985
  C      -9.174369     -2.887196      2.684154
  C      -8.373682     -3.221891      3.889339
  C      -2.721286     -0.447370      8.075188
  N      -2.531125     -1.584869      7.176631
  C      -2.069507     -2.795488      7.871939
  C      -1.980566     -3.958074      6.885430
  C      -3.251681     -4.852220      6.603393
  C      -3.048328     -6.174227      7.390813
  C      -3.009120     -5.972537      8.912916
  C      -4.237859     -5.199244      9.443876
  C      -5.230035     -4.949116      8.310538
  C      -4.590298     -4.231783      7.117407
  H       1.956305     -1.494337      4.449513
  H       2.499647     -0.851282      2.865481
  H       1.634804     -2.396114      2.944153
  H       0.547780      0.297958      3.414869
  H      -0.386582     -1.400222      4.995446
  H      -1.488099     -0.482361      3.945957
  H      -0.448529     -3.334452      3.417540
  H      -1.974789     -2.926346      4.147524
  H      -0.393253     -3.790834      1.034754
  H      -0.063997     -2.070407      1.272742
  H      -0.246758     -2.366912     -1.074229
  H      -1.766484     -3.252695     -0.984386
  H      -2.293093     -0.986211     -1.667059
  H      -1.366555     -0.292229     -0.321761
  H      -3.831187     -0.315693      0.193486
  H      -3.848780     -2.073281     -0.001138
  H      -3.652296     -1.361655      2.412793
  H      -2.151566     -0.493144      1.995514
  H     -10.078903     -7.215006      7.309384
  H     -10.501526     -6.665426      5.667759
  H     -10.381218     -8.401546      6.001322
  H      -8.084006     -8.262059      6.166878
  H      -7.938754     -6.128236      7.390252
  H      -6.716218     -6.472024      6.146798
  H      -7.532369     -4.165689      6.187068
  H      -9.176870     -4.685524      5.830421
  H      -8.830703     -6.587626      3.504460
  H      -9.855543     -5.194370      3.694971
  H      -9.635984     -5.831306      1.317705
  H      -7.887445     -5.625145      1.384430
  H      -9.813763     -3.578947      0.739807
  H      -8.071338     -3.382838      0.934366
  H     -10.159926     -2.441648      2.844189
  H      -8.395648     -1.175327      3.577122
  H      -6.391820     -2.916214      2.981749
  H      -8.905971     -2.986091      4.814975
  H      -3.562542     -0.651501      8.754365
  H      -2.966745      0.450458      7.491772
  H      -1.832276     -0.228320      8.702930
  H      -1.822831     -1.338931      6.478737
  H      -2.788399     -3.001916      8.678408
  H      -1.090293     -2.630462      8.369470
  H      -1.679080     -3.533095      5.922025
  H      -1.153592     -4.621013      7.176417
  H      -2.106087     -6.655019      7.096787
  H      -3.854632     -6.873890      7.117336
  H      -2.937139     -6.959515      9.390888
  H      -2.081791     -5.445800      9.187624
  H      -4.725091     -5.754386     10.257479
  H      -3.928772     -4.236507      9.882697
  H      -6.089183     -4.362410      8.669843
  H      -5.644810     -5.913848      7.980362
  H      -4.446063     -3.175677      7.386787
  H      -5.293978     -4.266023      6.274687
  N      -4.520236     -2.335439      4.826584
  H      -5.439806     -2.344645      5.277200
  H      -4.520180     -1.525189      4.200901
  H      -3.836494     -2.164205      5.584420
  N      -5.508155     -3.164943      2.473345
  N      -8.054222     -2.014412      3.078555
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.914579725159
  N      -2.813566     -3.856805      2.207820
  C      -3.077717     -4.641180      1.006169
  C      -3.173158     -6.107917      1.410515
  N      -3.984721     -6.239928      2.656966
  C      -5.323238     -6.840524      2.428752
  C      -6.225133     -6.570655      3.630888
  N      -6.400533     -5.143989      3.871314
  Mo     -4.412790     -4.190689      3.469948
  N      -3.378849     -5.066658      5.147754
  C      -2.431598     -6.008191      4.550215
  C      -3.221772     -6.990295      3.698804
  H      -1.863742     -6.591519      5.291304
  H      -1.684811     -5.493233      3.911961
  H      -3.936987     -7.505613      4.350038
  H      -2.587767     -7.748478      3.207251
  H      -7.161067     -7.112459      3.444124
  H      -5.784829     -7.094668      4.509399
  H      -5.749546     -6.356715      1.537969
  H      -5.222010     -7.925719      2.230760
  H      -2.267783     -4.567040      0.267742
  H      -4.013275     -4.327122      0.492583
  H      -2.159687     -6.472840      1.623135
  H      -3.606277     -6.739188      0.617695
  C       1.674483     -1.343255      3.382204
  N       0.409912     -0.649821      3.163632
  C      -0.698621     -1.208636      3.936873
  C      -1.242808     -2.542888      3.432308
  C      -1.955853     -2.645663      2.051951
  C      -0.837809     -2.776279      0.975318
  C      -1.179251     -2.444961     -0.488485
  C      -1.994667     -1.156650     -0.611377
  C      -3.220190     -1.232030      0.299669
  C      -2.784526     -1.374051      1.758238
  C      -9.936244     -7.451845      6.216039
  N      -8.535664     -7.440540      5.807509
  C      -7.791320     -6.281801      6.300890
  C      -8.124736     -4.941520      5.647755
  C      -7.800646     -4.737259      4.123375
  C      -8.872864     -5.516108      3.296366
  C      -8.817268     -5.242711      1.796978
  C      -8.975558     -3.732986      1.448694
  C      -9.165524     -2.886373      2.695457
  C      -8.370414     -3.229512      3.906084
  C      -2.664581     -0.456126      7.987740
  N      -2.489493     -1.620011      7.121586
  C      -2.043559     -2.817165      7.850923
  C      -1.969069     -4.007731      6.898351
  C      -3.264330     -4.866464      6.607187
  C      -3.103764     -6.197096      7.389911
  C      -3.059824     -6.000313      8.912463
  C      -4.259531     -5.182706      9.443896
  C      -5.246828     -4.905724      8.313028
  C      -4.590879     -4.214502      7.112868
  H       1.941144     -1.448543      4.455345
  H       2.482797     -0.801353      2.873838
  H       1.631962     -2.354015      2.951142
  H       0.522405      0.333031      3.412186
  H      -0.394707     -1.364607      4.999895
  H      -1.504290     -0.459155      3.948224
  H      -0.446366     -3.306376      3.437530
  H      -1.974184     -2.903958      4.168346
  H      -0.387961     -3.780805      1.056143
  H      -0.063788     -2.058605      1.289710
  H      -0.236618     -2.357308     -1.054914
  H      -1.749864     -3.254807     -0.971235
  H      -2.289807     -0.993490     -1.661438
  H      -1.374588     -0.290832     -0.312603
  H      -3.841838     -0.328835      0.189522
  H      -3.848935     -2.086358      0.000272
  H      -3.669220     -1.370681      2.409379
  H      -2.174454     -0.487497      2.001157
  H     -10.087321     -7.244771      7.298059
  H     -10.502965     -6.694833      5.655035
  H     -10.375250     -8.431696      5.986851
  H      -8.079440     -8.280246      6.165662
  H      -7.953030     -6.147067      7.394684
  H      -6.720621     -6.482130      6.158046
  H      -7.550092     -4.179641      6.200590
  H      -9.189707     -4.707862      5.830292
  H      -8.826792     -6.592201      3.499806
  H      -9.854425     -5.199013      3.685975
  H      -9.606217     -5.832748      1.306500
  H      -7.861162     -5.611673      1.394172
  H      -9.820257     -3.582105      0.761519
  H      -8.077695     -3.370177      0.929085
  H     -10.149249     -2.436728      2.854989
  H      -8.363388     -1.183464      3.606233
  H      -6.380691     -2.917274      2.982740
  H      -8.902433     -2.988478      4.830697
  H      -3.509143     -0.630903      8.670684
  H      -2.897641      0.428845      7.379490
  H      -1.773300     -0.231931      8.609268
  H      -1.777103     -1.403027      6.417405
  H      -2.765146     -2.991451      8.663235
  H      -1.062332     -2.650705      8.344093
  H      -1.632437     -3.617798      5.930302
  H      -1.170001     -4.687265      7.227664
  H      -2.177003     -6.706442      7.094550
  H      -3.931385     -6.869591      7.112022
  H      -3.025129     -6.990168      9.389131
  H      -2.114347     -5.507936      9.188887
  H      -4.762575     -5.717057     10.262008
  H      -3.915995     -4.229175      9.876895
  H      -6.086345     -4.291010      8.672417
  H      -5.692235     -5.858710      7.989279
  H      -4.427916     -3.157849      7.367298
  H      -5.294611     -4.248384      6.270065
  N      -4.503552     -2.326588      4.822604
  H      -5.421808     -2.324405      5.276194
  H      -4.493159     -1.515838      4.198112
  H      -3.814697     -2.166061      5.579332
  N      -5.506484     -3.164224      2.479430
  N      -8.040335     -2.023398      3.095016
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.916090728240
  N      -2.802308     -3.854872      2.220509
  C      -3.078153     -4.630583      1.014349
  C      -3.185336     -6.099091      1.408486
  N      -3.983072     -6.234517      2.664031
  C      -5.320304     -6.844290      2.452793
  C      -6.212788     -6.567176      3.660283
  N      -6.394672     -5.139665      3.887535
  Mo     -4.407916     -4.181586      3.473630
  N      -3.382633     -5.061100      5.152530
  C      -2.424804     -5.991690      4.554365
  C      -3.205586     -6.979146      3.700240
  H      -1.852016     -6.569980      5.296023
  H      -1.683422     -5.467504      3.917778
  H      -3.912572     -7.504789      4.352268
  H      -2.565371     -7.728282      3.203289
  H      -7.147315     -7.116660      3.488445
  H      -5.760469     -7.079584      4.539592
  H      -5.756610     -6.372009      1.560881
  H      -5.214768     -7.930962      2.265109
  H      -2.269667     -4.559479      0.274143
  H      -4.012073     -4.304459      0.506529
  H      -2.174167     -6.478891      1.604291
  H      -3.635586     -6.717399      0.614973
  C       1.675715     -1.324413      3.365068
  N       0.412328     -0.631006      3.139823
  C      -0.695141     -1.179695      3.920970
  C      -1.240154     -2.520473      3.435681
  C      -1.953777     -2.637885      2.057122
  C      -0.836255     -2.768746      0.979203
  C      -1.178887     -2.442925     -0.485735
  C      -2.001621     -1.160165     -0.612709
  C      -3.227509     -1.238778      0.297318
  C      -2.792210     -1.373881      1.756563
  C      -9.943289     -7.465592      6.209524
  N      -8.542606     -7.452849      5.801234
  C      -7.797882     -6.297461      6.302418
  C      -8.131420     -4.954804      5.654127
  C      -7.799061     -4.739211      4.132887
  C      -8.862365     -5.519463      3.294541
  C      -8.791608     -5.239846      1.797634
  C      -8.963614     -3.730056      1.455879
  C      -9.153907     -2.885429      2.703941
  C      -8.365803     -3.234383      3.921056
  C      -2.655918     -0.471041      7.941574
  N      -2.480027     -1.650712      7.096551
  C      -2.036896     -2.835554      7.847635
  C      -1.965207     -4.046361      6.921330
  C      -3.275956     -4.876946      6.613984
  C      -3.149740     -6.218324      7.385396
  C      -3.101829     -6.033495      8.909398
  C      -4.275933     -5.182206      9.445933
  C      -5.260173     -4.879669      8.319701
  C      -4.593482     -4.204144      7.115682
  H       1.939562     -1.425276      4.439600
  H       2.485666     -0.785043      2.856468
  H       1.633829     -2.337190      2.940093
  H       0.526240      0.353858      3.376518
  H      -0.386682     -1.324257      4.984696
  H      -1.500763     -0.430040      3.926128
  H      -0.440515     -3.281006      3.446515
  H      -1.966706     -2.875974      4.181437
  H      -0.385063     -3.772228      1.062866
  H      -0.063140     -2.048621      1.290026
  H      -0.236152     -2.350661     -1.051378
  H      -1.743798     -3.257373     -0.967009
  H      -2.296493     -1.001320     -1.663339
  H      -1.385880     -0.290848     -0.315342
  H      -3.852999     -0.338785      0.184245
  H      -3.854402     -2.095954      0.001499
  H      -3.679650     -1.376743      2.403654
  H      -2.191305     -0.480964      1.999002
  H     -10.094671     -7.266694      7.293203
  H     -10.508912     -6.703827      5.653868
  H     -10.383370     -8.442917      5.973258
  H      -8.087332     -8.295366      6.153852
  H      -7.962119     -6.168105      7.396688
  H      -6.727103     -6.497015      6.160591
  H      -7.563035     -4.193826      6.214655
  H      -9.198524     -4.725922      5.830763
  H      -8.813920     -6.596456      3.495555
  H      -9.848911     -5.205338      3.675127
  H      -9.569146     -5.834547      1.294715
  H      -7.827575     -5.597973      1.404419
  H      -9.817422     -3.586481      0.779138
  H      -8.075519     -3.357347      0.925671
  H     -10.137740     -2.435359      2.861820
  H      -8.333178     -1.189905      3.631850
  H      -6.368002     -2.913968      2.982461
  H      -8.898041     -2.987134      4.843812
  H      -3.503407     -0.632814      8.624966
  H      -2.886171      0.403667      7.317258
  H      -1.765334     -0.236329      8.560718
  H      -1.765543     -1.447413      6.390860
  H      -2.758202     -2.991712      8.664485
  H      -1.054637     -2.661619      8.336276
  H      -1.595071     -3.685220      5.953354
  H      -1.191198     -4.736193      7.287294
  H      -2.236368     -6.749581      7.085747
  H      -3.994180     -6.866650      7.100873
  H      -3.098224     -7.027189      9.380303
  H      -2.142293     -5.571100      9.188651
  H      -4.790090     -5.702238     10.266859
  H      -3.903900     -4.238286      9.876510
  H      -6.083382     -4.244776      8.682794
  H      -5.728889     -5.821651      7.998211
  H      -4.417512     -3.147666      7.361041
  H      -5.297227     -4.236415      6.272704
  N      -4.486127     -2.309633      4.814379
  H      -5.406907     -2.291704      5.263455
  H      -4.456943     -1.499336      4.190091
  H      -3.797739     -2.162654      5.575744
  N      -5.502380     -3.159427      2.484349
  N      -8.025676     -2.029753      3.109511
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.917382321731
  N      -2.790933     -3.853490      2.232557
  C      -3.075475     -4.621717      1.022343
  C      -3.195694     -6.092030      1.405648
  N      -3.981648     -6.232315      2.669045
  C      -5.317498     -6.850626      2.473662
  C      -6.199828     -6.566343      3.687405
  N      -6.388664     -5.138277      3.903262
  Mo     -4.402635     -4.175531      3.476956
  N      -3.389562     -5.060198      5.156242
  C      -2.420983     -5.981224      4.558979
  C      -3.191102     -6.972720      3.699887
  H      -1.845013     -6.554704      5.302357
  H      -1.683236     -5.448656      3.925554
  H      -3.890814     -7.509831      4.350667
  H      -2.543787     -7.711823      3.197448
  H      -7.132714     -7.123557      3.531911
  H      -5.733878     -7.067638      4.566038
  H      -5.763511     -6.390190      1.580610
  H      -5.207606     -7.938650      2.296525
  H      -2.267183     -4.552989      0.281626
  H      -4.007103     -4.283971      0.518460
  H      -2.187224     -6.486851      1.585875
  H      -3.661718     -6.696502      0.610860
  C       1.673549     -1.290418      3.355182
  N       0.406421     -0.603718      3.137543
  C      -0.693917     -1.158585      3.923215
  C      -1.237561     -2.503198      3.444680
  C      -1.952051     -2.629743      2.066991
  C      -0.837380     -2.756156      0.985503
  C      -1.187151     -2.435675     -0.479317
  C      -2.019860     -1.159851     -0.607239
  C      -3.242621     -1.243167      0.306424
  C      -2.802502     -1.373478      1.764734
  C      -9.944799     -7.488381      6.202486
  N      -8.541861     -7.468986      5.802463
  C      -7.805060     -6.309978      6.309048
  C      -8.140418     -4.969054      5.658268
  C      -7.798206     -4.744408      4.140415
  C      -8.852330     -5.523922      3.288843
  C      -8.764484     -5.238974      1.794830
  C      -8.945761     -3.729817      1.461094
  C      -9.141236     -2.888335      2.710419
  C      -8.362651     -3.242955      3.934926
  C      -2.610544     -0.486496      7.871294
  N      -2.442344     -1.685320      7.052768
  C      -2.016802     -2.857845      7.832031
  C      -1.960287     -4.093357      6.939353
  C      -3.291492     -4.888249      6.618167
  C      -3.208956     -6.237211      7.382926
  C      -3.158923     -6.060518      8.907806
  C      -4.301357     -5.167274      9.444491
  C      -5.279191     -4.836805      8.320689
  C      -4.596478     -4.186225      7.111446
  H       1.938732     -1.397669      4.428621
  H       2.479092     -0.741159      2.850539
  H       1.637829     -2.301143      2.922769
  H       0.515593      0.382190      3.375319
  H      -0.377281     -1.300895      4.984526
  H      -1.502063     -0.412689      3.933724
  H      -0.434617     -3.259954      3.457881
  H      -1.959245     -2.854856      4.196966
  H      -0.381833     -3.757422      1.069505
  H      -0.066470     -2.031861      1.291420
  H      -0.246698     -2.337010     -1.047817
  H      -1.746873     -3.255784     -0.957211
  H      -2.318684     -1.005641     -1.657662
  H      -1.408571     -0.285886     -0.313568
  H      -3.872387     -0.346186      0.193813
  H      -3.869558     -2.102868      0.016226
  H      -3.690953     -1.385450      2.410009
  H      -2.211680     -0.473947      2.006992
  H     -10.103018     -7.294003      7.285880
  H     -10.510061     -6.726349      5.646540
  H     -10.380118     -8.466775      5.960203
  H      -8.084455     -8.310049      6.156402
  H      -7.978032     -6.180750      7.401770
  H      -6.732675     -6.505158      6.175524
  H      -7.581094     -4.205378      6.225064
  H      -9.210487     -4.747068      5.825443
  H      -8.804577     -6.600478      3.488223
  H      -9.842765     -5.210560      3.658006
  H      -9.531244     -5.835131      1.278284
  H      -7.794125     -5.588578      1.412513
  H      -9.804455     -3.591581      0.790638
  H      -8.064302     -3.348671      0.926710
  H     -10.126723     -2.441514      2.865585
  H      -8.305517     -1.201071      3.657393
  H      -6.355605     -2.911612      2.982757
  H      -8.895215     -2.989439      4.855577
  H      -3.464272     -0.625612      8.552178
  H      -2.827907      0.376907      7.227153
  H      -1.721515     -0.247500      8.490525
  H      -1.720823     -1.505388      6.347317
  H      -2.739097     -2.984954      8.653327
  H      -1.032143     -2.684789      8.315831
  H      -1.552148     -3.771304      5.971790
  H      -1.219394     -4.795727      7.347919
  H      -2.312791     -6.796810      7.082145
  H      -4.073230     -6.856346      7.093012
  H      -3.194376     -7.055080      9.375618
  H      -2.183791     -5.634650      9.190719
  H      -4.830126     -5.666119     10.269448
  H      -3.895336     -4.235117      9.869685
  H      -6.081005     -4.175441      8.684559
  H      -5.777948     -5.764777      8.003833
  H      -4.401477     -3.130824      7.344212
  H      -5.299661     -4.215938      6.267383
  N      -4.472501     -2.298034      4.808248
  H      -5.396703     -2.265317      5.248834
  H      -4.421479     -1.487441      4.186391
  H      -3.786704     -2.166478      5.576172
  N      -5.496025     -3.156019      2.488900
  N      -8.011357     -2.038439      3.124192
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.918387727623
  N      -2.782268     -3.848700      2.236480
  C      -3.076518     -4.614988      1.026455
  C      -3.205230     -6.084849      1.405969
  N      -3.978313     -6.226109      2.677606
  C      -5.312444     -6.853265      2.499225
  C      -6.184525     -6.560492      3.718111
  N      -6.379823     -5.131959      3.921021
  Mo     -4.394805     -4.163614      3.479981
  N      -3.389520     -5.046950      5.161012
  C      -2.412978     -5.962165      4.565210
  C      -3.174669     -6.959358      3.704713
  H      -1.834595     -6.530240      5.311309
  H      -1.678257     -5.424809      3.932619
  H      -3.866657     -7.505509      4.356483
  H      -2.521407     -7.690310      3.198247
  H      -7.115884     -7.124878      3.579430
  H      -5.705461     -7.049750      4.596352
  H      -5.767986     -6.405890      1.604579
  H      -5.198006     -7.942744      2.334177
  H      -2.270406     -4.550773      0.283081
  H      -4.007146     -4.269832      0.526953
  H      -2.198730     -6.490276      1.572373
  H      -3.685382     -6.680690      0.613186
  C       1.686033     -1.292318      3.310581
  N       0.422098     -0.599273      3.095652
  C      -0.675106     -1.140051      3.895970
  C      -1.227745     -2.487977      3.436329
  C      -1.947847     -2.622959      2.063426
  C      -0.838986     -2.752372      0.975864
  C      -1.197481     -2.437925     -0.488176
  C      -2.032859     -1.164307     -0.616606
  C      -3.251127     -1.243861      0.303681
  C      -2.803599     -1.369737      1.760024
  C      -9.955652     -7.499274      6.188021
  N      -8.550868     -7.478883      5.795649
  C      -7.816259     -6.321723      6.312405
  C      -8.148966     -4.979701      5.662847
  C      -7.795086     -4.745854      4.149130
  C      -8.838036     -5.528293      3.285206
  C      -8.736115     -5.236350      1.793309
  C      -8.926726     -3.726927      1.466370
  C      -9.129050     -2.888947      2.716535
  C      -8.358492     -3.247824      3.947849
  C      -2.635911     -0.501561      7.883616
  N      -2.452701     -1.699276      7.065553
  C      -2.021988     -2.868344      7.846801
  C      -1.960878     -4.111833      6.965330
  C      -3.298753     -4.889615      6.625057
  C      -3.239448     -6.248793      7.375843
  C      -3.190086     -6.088804      8.902858
  C      -4.312414     -5.173458      9.446372
  C      -5.288312     -4.820980      8.327846
  C      -4.599274     -4.177706      7.116908
  H       1.955609     -1.396601      4.383097
  H       2.491953     -0.749644      2.800163
  H       1.642936     -2.304787      2.884087
  H       0.539583      0.388028      3.322141
  H      -0.349116     -1.273197      4.955754
  H      -1.479737     -0.390404      3.905881
  H      -0.425759     -3.246069      3.452417
  H      -1.945107     -2.830808      4.198906
  H      -0.383324     -3.753501      1.060743
  H      -0.066023     -2.026916      1.273888
  H      -0.260032     -2.339538     -1.062115
  H      -1.757946     -3.261035     -0.959721
  H      -2.336862     -1.014520     -1.665800
  H      -1.420539     -0.289036     -0.329317
  H      -3.880222     -0.346354      0.191986
  H      -3.883213     -2.102965      0.021612
  H      -3.691387     -1.384290      2.406097
  H      -2.216355     -0.466949      1.999165
  H     -10.119142     -7.313802      7.272101
  H     -10.516681     -6.731533      5.635774
  H     -10.391462     -8.474998      5.935159
  H      -8.096138     -8.322555      6.146958
  H      -7.997281     -6.195721      7.404052
  H      -6.743279     -6.516684      6.186785
  H      -7.597834     -4.215815      6.237496
  H      -9.221282     -4.762305      5.820524
  H      -8.786209     -6.605647      3.482005
  H      -9.834075     -5.219873      3.645388
  H      -9.493186     -5.834778      1.265123
  H      -7.758966     -5.576864      1.419626
  H      -9.788565     -3.592757      0.799447
  H      -8.049289     -3.337583      0.930188
  H     -10.117432     -2.447092      2.869491
  H      -8.282132     -1.208983      3.678313
  H      -6.345407     -2.904774      2.984299
  H      -8.891208     -2.988084      4.866698
  H      -3.493003     -0.648385      8.559868
  H      -2.857138      0.360544      7.238613
  H      -1.751672     -0.254054      8.506914
  H      -1.728575     -1.513084      6.365439
  H      -2.741796     -2.994994      8.670765
  H      -1.036671     -2.689159      8.327297
  H      -1.524479     -3.806695      6.003366
  H      -1.239896     -4.818746      7.401830
  H      -2.352744     -6.821800      7.069999
  H      -4.114204     -6.849489      7.078382
  H      -3.250706     -7.087193      9.361223
  H      -2.206209     -5.688185      9.191731
  H      -4.847990     -5.663863     10.272778
  H      -3.885546     -4.250595      9.871485
  H      -6.077255     -4.146669      8.697321
  H      -5.803830     -5.739079      8.010821
  H      -4.397284     -3.122878      7.345299
  H      -5.302017     -4.205253      6.272156
  N      -4.458662     -2.278584      4.798782
  H      -5.388928     -2.228432      5.225675
  H      -4.381182     -1.469077      4.178655
  H      -3.780719     -2.162705      5.576900
  N      -5.489702     -3.148380      2.493625
  N      -7.998049     -2.043263      3.137197
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.919482000147
  N      -2.772687     -3.844357      2.242304
  C      -3.073844     -4.609026      1.032275
  C      -3.213581     -6.078921      1.406561
  N      -3.975128     -6.222627      2.685619
  C      -5.307175     -6.858695      2.524200
  C      -6.167787     -6.557640      3.749702
  N      -6.370815     -5.128955      3.940002
  Mo     -4.386863     -4.154358      3.483409
  N      -3.393186     -5.038510      5.165191
  C      -2.408023     -5.948686      4.573166
  C      -3.159218     -6.950064      3.708653
  H      -1.829986     -6.512129      5.323653
  H      -1.673897     -5.407094      3.943814
  H      -3.843879     -7.507399      4.358862
  H      -2.498524     -7.670971      3.197777
  H      -7.097011     -7.130072      3.630224
  H      -5.673309     -7.033542      4.626475
  H      -5.772566     -6.424741      1.628274
  H      -5.187675     -7.949417      2.371269
  H      -2.268150     -4.549094      0.287985
  H      -4.002309     -4.255942      0.534911
  H      -2.209966     -6.496928      1.559224
  H      -3.707938     -6.663922      0.614675
  C       1.694495     -1.273522      3.295262
  N       0.428160     -0.582843      3.085514
  C      -0.664852     -1.124288      3.891123
  C      -1.220402     -2.474062      3.437723
  C      -1.944512     -2.614245      2.067515
  C      -0.841500     -2.738793      0.973644
  C      -1.210620     -2.426423     -0.488165
  C      -2.052279     -1.156995     -0.612780
  C      -3.264755     -1.238372      0.314316
  C      -2.808687     -1.364946      1.767774
  C      -9.966720     -7.517229      6.185669
  N      -8.562074     -7.496959      5.792645
  C      -7.825784     -6.344141      6.315281
  C      -8.155025     -4.999917      5.668922
  C      -7.792189     -4.752725      4.158780
  C      -8.822404     -5.537231      3.280692
  C      -8.705592     -5.235841      1.791783
  C      -8.904288     -3.726210      1.474844
  C      -9.116947     -2.893768      2.726949
  C      -8.356634     -3.258557      3.964374
  C      -2.606068     -0.511594      7.815011
  N      -2.422594     -1.726967      7.024363
  C      -2.011689     -2.881986      7.835320
  C      -1.960501     -4.148676      6.988693
  C      -3.313055     -4.894055      6.629743
  C      -3.293543     -6.261865      7.368328
  C      -3.248001     -6.118702      8.897593
  C      -4.338732     -5.167418      9.443843
  C      -5.306573     -4.784850      8.328258
  C      -4.603163     -4.159489      7.115347
  H       1.964975     -1.382868      4.367343
  H       2.498833     -0.725748      2.787510
  H       1.654109     -2.284093      2.863517
  H       0.544295      0.404695      3.311767
  H      -0.332099     -1.255333      4.949554
  H      -1.470107     -0.375101      3.904932
  H      -0.417674     -3.231360      3.454902
  H      -1.933259     -2.809913      4.207196
  H      -0.382037     -3.738317      1.055760
  H      -0.069202     -2.010782      1.266005
  H      -0.277154     -2.324175     -1.067584
  H      -1.769806     -3.252224     -0.955554
  H      -2.362679     -1.009276     -1.660021
  H      -1.441417     -0.279698     -0.329879
  H      -3.894636     -0.340850      0.207332
  H      -3.901423     -2.096222      0.038421
  H      -3.695927     -1.387379      2.413935
  H      -2.227668     -0.458569      2.008051
  H     -10.129555     -7.343173      7.271966
  H     -10.525340     -6.742108      5.641528
  H     -10.405775     -8.488287      5.922790
  H      -8.108752     -8.343220      6.138941
  H      -8.010364     -6.221873      7.407095
  H      -6.753324     -6.541522      6.192705
  H      -7.609524     -4.238180      6.251889
  H      -9.228920     -4.785619      5.819637
  H      -8.765876     -6.615211      3.473784
  H      -9.824334     -5.234784      3.630827
  H      -9.452956     -5.834533      1.250315
  H      -7.722285     -5.567094      1.427123
  H      -9.766935     -3.594970      0.809005
  H      -8.029189     -3.327566      0.941330
  H     -10.109393     -2.460042      2.877698
  H      -8.261321     -1.223888      3.709330
  H      -6.336976     -2.898867      2.987130
  H      -8.889233     -2.993005      4.881464
  H      -3.472386     -0.639315      8.483046
  H      -2.813727      0.338039      7.149676
  H      -1.727871     -0.257007      8.443825
  H      -1.688693     -1.561630      6.328837
  H      -2.735662     -2.981710      8.658948
  H      -1.026436     -2.703062      8.315839
  H      -1.483589     -3.884555      6.033688
  H      -1.275722     -4.861713      7.470438
  H      -2.422649     -6.857987      7.059878
  H      -4.184049     -6.834085      7.061452
  H      -3.349021     -7.118475      9.345972
  H      -2.252323     -5.757106      9.196516
  H      -4.887196     -5.640345     10.272053
  H      -3.880923     -4.258615      9.867110
  H      -6.074764     -4.088483      8.700911
  H      -5.848931     -5.687793      8.012101
  H      -4.385237     -3.106674      7.336960
  H      -5.304058     -4.181502      6.268505
  N      -4.447445     -2.263288      4.790531
  H      -5.381658     -2.199364      5.205300
  H      -4.346975     -1.454363      4.173509
  H      -3.774309     -2.161341      5.576024
  N      -5.483399     -3.142003      2.498445
  N      -7.986010     -2.052232      3.155460
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.920567057276
  N      -2.765449     -3.835510      2.244229
  C      -3.073435     -4.600551      1.035763
  C      -3.221293     -6.069777      1.407674
  N      -3.969337     -6.215019      2.694731
  C      -5.298263     -6.862049      2.553065
  C      -6.145851     -6.552456      3.786383
  N      -6.359678     -5.123753      3.961147
  Mo     -4.378524     -4.141050      3.486546
  N      -3.394639     -5.022819      5.168968
  C      -2.399873     -5.926552      4.580625
  C      -3.138933     -6.933980      3.713161
  H      -1.821321     -6.484119      5.335291
  H      -1.667483     -5.379819      3.954392
  H      -3.813844     -7.504235      4.362211
  H      -2.469548     -7.643011      3.197552
  H      -7.071538     -7.135205      3.689615
  H      -5.632611     -7.010764      4.661469
  H      -5.775392     -6.443057      1.656509
  H      -5.172053     -7.953786      2.413041
  H      -2.269041     -4.545241      0.289750
  H      -4.000385     -4.241666      0.540348
  H      -2.220054     -6.498078      1.546458
  H      -3.729516     -6.646145      0.618443
  C       1.704662     -1.263416      3.262949
  N       0.438717     -0.569705      3.063452
  C      -0.648834     -1.108113      3.878218
  C      -1.211203     -2.458556      3.432994
  C      -1.940647     -2.603233      2.066408
  C      -0.843889     -2.728311      0.966261
  C      -1.224087     -2.422157     -0.494139
  C      -2.068066     -1.154283     -0.618434
  C      -3.274253     -1.230626      0.317439
  C      -2.809179     -1.355401      1.768227
  C      -9.976068     -7.537444      6.179006
  N      -8.568725     -7.514323      5.796824
  C      -7.838224     -6.359776      6.325142
  C      -8.162786     -5.016151      5.675590
  C      -7.787971     -4.759784      4.169624
  C      -8.804026     -5.549137      3.278434
  C      -8.674476     -5.239089      1.792343
  C      -8.881466     -3.729393      1.483926
  C      -9.107067     -2.901962      2.737036
  C      -8.355847     -3.270661      3.980316
  C      -2.587123     -0.525835      7.783498
  N      -2.404940     -1.751808      7.009861
  C      -2.004966     -2.897875      7.838393
  C      -1.963749     -4.180984      7.016915
  C      -3.327535     -4.894651      6.634607
  C      -3.348926     -6.273411      7.354090
  C      -3.312076     -6.155914      8.886270
  C      -4.367236     -5.168656      9.438036
  C      -5.325593     -4.750252      8.326748
  C      -4.607205     -4.139503      7.114749
  H       1.980195     -1.378748      4.332998
  H       2.507125     -0.714043      2.754388
  H       1.660718     -2.271953      2.826638
  H       0.558749      0.417575      3.288984
  H      -0.307171     -1.237537      4.934116
  H      -1.452309     -0.357285      3.897614
  H      -0.409613     -3.217167      3.451304
  H      -1.920042     -2.785355      4.209898
  H      -0.382305     -3.727021      1.048337
  H      -0.070712     -1.998029      1.250458
  H      -0.294848     -2.321060     -1.080859
  H      -1.785250     -3.251022     -0.953618
  H      -2.385363     -1.011475     -1.664172
  H      -1.455733     -0.275368     -0.343654
  H      -3.901847     -0.330965      0.213218
  H      -3.918422     -2.086319      0.050645
  H      -3.695436     -1.380913      2.415481
  H      -2.230663     -0.446961      2.006827
  H     -10.146879     -7.369219      7.264812
  H     -10.531053     -6.759475      5.635140
  H     -10.412860     -8.507648      5.907451
  H      -8.116019     -8.359953      6.145706
  H      -8.033940     -6.236397      7.414653
  H      -6.764857     -6.557524      6.214451
  H      -7.625345     -4.253922      6.265757
  H      -9.238698     -4.805338      5.815403
  H      -8.740867     -6.627367      3.468226
  H      -9.812028     -5.254610      3.619000
  H      -9.412425     -5.838750      1.239107
  H      -7.685174     -5.560699      1.436025
  H      -9.742923     -3.601031      0.816405
  H      -8.006676     -3.322211      0.955717
  H     -10.104553     -2.478400      2.884840
  H      -8.246676     -1.241035      3.735677
  H      -6.331006     -2.891169      2.989857
  H      -8.888458     -2.999477      4.895826
  H      -3.456830     -0.642881      8.448855
  H      -2.789312      0.315796      7.106098
  H      -1.711194     -0.265669      8.412587
  H      -1.667238     -1.598915      6.315133
  H      -2.728790     -2.979506      8.664205
  H      -1.017759     -2.720189      8.315474
  H      -1.451273     -3.950058      6.071448
  H      -1.313046     -4.900028      7.535882
  H      -2.493832     -6.890217      7.041447
  H      -4.253479     -6.815032      7.032375
  H      -3.459268     -7.157235      9.317519
  H      -2.305949     -5.840490      9.201177
  H      -4.928844     -5.624677     10.266586
  H      -3.876380     -4.277710      9.862117
  H      -6.070984     -4.032715      8.705236
  H      -5.896395     -5.634897      8.007732
  H      -4.373229     -3.089887      7.333498
  H      -5.305225     -4.152677      6.265064
  N      -4.437400     -2.243884      4.781409
  H      -5.375099     -2.167909      5.184823
  H      -4.316412     -1.436046      4.167378
  H      -3.768550     -2.153961      5.572911
  N      -5.478386     -3.133946      2.503105
  N      -7.976922     -2.061870      3.172488
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.921603001675
  N      -2.759357     -3.826964      2.245065
  C      -3.074610     -4.593353      1.038966
  C      -3.230005     -6.061931      1.409954
  N      -3.963110     -6.207401      2.705680
  C      -5.288454     -6.866155      2.586225
  C      -6.121902     -6.546663      3.827663
  N      -6.348128     -5.118113      3.983276
  Mo     -4.370232     -4.127553      3.489944
  N      -3.394713     -5.005040      5.172879
  C      -2.390348     -5.902153      4.588593
  C      -3.117174     -6.916511      3.719274
  H      -1.810877     -6.453158      5.347585
  H      -1.660074     -5.350500      3.964917
  H      -3.781129     -7.499907      4.367794
  H      -2.439036     -7.613360      3.198971
  H      -7.043036     -7.140688      3.756190
  H      -5.588271     -6.983457      4.701272
  H      -5.778666     -6.463293      1.689665
  H      -5.154861     -7.958748      2.459851
  H      -2.272017     -4.543163      0.290672
  H      -4.000459     -4.229454      0.545698
  H      -2.231229     -6.500109      1.534129
  H      -3.752666     -6.630551      0.624557
  C       1.715647     -1.253719      3.235431
  N       0.449713     -0.557732      3.042996
  C      -0.634053     -1.093024      3.864678
  C      -1.202399     -2.443968      3.426830
  C      -1.937182     -2.593096      2.063894
  C      -0.846361     -2.718180      0.957822
  C      -1.236352     -2.416082     -0.500822
  C      -2.082020     -1.149333     -0.623602
  C      -3.282384     -1.221848      0.319728
  C      -2.809151     -1.346217      1.767838
  C      -9.990695     -7.554522      6.172806
  N      -8.582417     -7.533310      5.794741
  C      -7.850659     -6.383338      6.329829
  C      -8.167448     -5.036461      5.683651
  C      -7.782814     -4.767790      4.181676
  C      -8.783881     -5.562702      3.277709
  C      -8.644040     -5.242094      1.794511
  C      -8.860034     -3.732281      1.495147
  C      -9.098501     -2.910645      2.749973
  C      -8.355567     -3.283707      3.997575
  C      -2.560367     -0.535021      7.744900
  N      -2.381168     -1.773434      6.991293
  C      -2.001954     -2.910052      7.841147
  C      -1.970517     -4.209757      7.046388
  C      -3.342828     -4.893161      6.639304
  C      -3.404157     -6.282657      7.336867
  C      -3.378690     -6.193779      8.871624
  C      -4.396576     -5.172395      9.430562
  C      -5.345221     -4.718574      8.324621
  C      -4.613319     -4.120130      7.113973
  H       1.994291     -1.373893      4.304200
  H       2.517199     -0.703019      2.726940
  H       1.669519     -2.260458      2.795247
  H       0.572539      0.429253      3.267850
  H      -0.285906     -1.220739      4.919000
  H      -1.436072     -0.340546      3.887754
  H      -0.402085     -3.204016      3.446256
  H      -1.907418     -2.761376      4.210726
  H      -0.382899     -3.716171      1.038995
  H      -0.072316     -1.986311      1.235181
  H      -0.310972     -2.315926     -1.093731
  H      -1.799475     -3.246677     -0.954052
  H      -2.405424     -1.009860     -1.667611
  H      -1.468478     -0.269523     -0.355319
  H      -3.907732     -0.320141      0.218745
  H      -3.933213     -2.075065      0.060482
  H      -3.694405     -1.374538      2.416100
  H      -2.232389     -0.436456      2.005585
  H     -10.164228     -7.395746      7.259642
  H     -10.540913     -6.769656      5.634547
  H     -10.430363     -8.520183      5.891079
  H      -8.132843     -8.381390      6.140868
  H      -8.052350     -6.262847      7.418773
  H      -6.777947     -6.585750      6.224788
  H      -7.633954     -4.278247      6.282472
  H      -9.244166     -4.825765      5.816378
  H      -8.711615     -6.641574      3.462734
  H      -9.798253     -5.278564      3.610381
  H      -9.373114     -5.842685      1.230438
  H      -7.649037     -5.553331      1.444767
  H      -9.719948     -3.606467      0.825269
  H      -7.985288     -3.316157      0.972895
  H     -10.100912     -2.497385      2.895261
  H      -8.235958     -1.258732      3.765778
  H      -6.327245     -2.883357      2.993072
  H      -8.888044     -3.007971      4.911832
  H      -3.437501     -0.636319      8.402972
  H      -2.749562      0.297686      7.053263
  H      -1.689016     -0.272107      8.378865
  H      -1.635480     -1.638013      6.301432
  H      -2.730691     -2.969734      8.664196
  H      -1.015404     -2.736480      8.320837
  H      -1.423406     -4.012923      6.112532
  H      -1.355045     -4.932324      7.602024
  H      -2.564310     -6.917876      7.019188
  H      -4.320614     -6.793273      6.998002
  H      -3.573424     -7.195393      9.282738
  H      -2.364329     -5.927118      9.204024
  H      -4.969792     -5.611734     10.260003
  H      -3.873154     -4.300446      9.855054
  H      -6.068400     -3.982221      8.710096
  H      -5.942427     -5.584682      8.002231
  H      -4.365371     -3.073548      7.330597
  H      -5.308108     -4.125331      6.261509
  N      -4.425771     -2.223976      4.771864
  H      -5.365304     -2.137423      5.167431
  H      -4.288274     -1.417606      4.159739
  H      -3.758579     -2.144393      5.566565
  N      -5.475025     -3.125907      2.507785
  N      -7.969852     -2.071882      3.191173
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.922594155310
  N      -2.756109     -3.817794      2.246316
  C      -3.077927     -4.584587      1.042168
  C      -3.241142     -6.053047      1.411410
  N      -3.959066     -6.199724      2.715486
  C      -5.280821     -6.869509      2.617412
  C      -6.099609     -6.541641      3.867455
  N      -6.338479     -5.113678      4.006080
  Mo     -4.364171     -4.115062      3.494479
  N      -3.395032     -4.987968      5.176703
  C      -2.382655     -5.879974      4.595783
  C      -3.098057     -6.899938      3.723764
  H      -1.802911     -6.425643      5.358693
  H      -1.653697     -5.324032      3.975086
  H      -3.750934     -7.497007      4.371052
  H      -2.411465     -7.584190      3.198226
  H      -7.015731     -7.146442      3.821468
  H      -5.544858     -6.957122      4.737891
  H      -5.784391     -6.481060      1.722250
  H      -5.139990     -7.962482      2.502475
  H      -2.276746     -4.539042      0.292064
  H      -4.002464     -4.215300      0.550487
  H      -2.245010     -6.501443      1.520291
  H      -3.778528     -6.612949      0.629898
  C       1.725638     -1.248493      3.210012
  N       0.460296     -0.549138      3.025947
  C      -0.619606     -1.081469      3.854689
  C      -1.194737     -2.432225      3.422906
  C      -1.934535     -2.583528      2.063323
  C      -0.848776     -2.710360      0.952485
  C      -1.247224     -2.412596     -0.504724
  C      -2.092250     -1.145374     -0.627252
  C      -3.287352     -1.211363      0.323144
  C      -2.807124     -1.335786      1.768890
  C     -10.009235     -7.576768      6.154875
  N      -8.598018     -7.556390      5.789424
  C      -7.868857     -6.409291      6.334780
  C      -8.176344     -5.059112      5.690894
  C      -7.779442     -4.777854      4.193807
  C      -8.764546     -5.577228      3.275405
  C      -8.615361     -5.243642      1.795753
  C      -8.840164     -3.733447      1.507479
  C      -9.092506     -2.919712      2.765183
  C      -8.357542     -3.298637      4.016204
  C      -2.533038     -0.539795      7.703099
  N      -2.359931     -1.790913      6.970140
  C      -1.999237     -2.917240      7.840690
  C      -1.977238     -4.232934      7.072654
  C      -3.355739     -4.889826      6.643676
  C      -3.452124     -6.287635      7.321099
  C      -3.436174     -6.225062      8.857543
  C      -4.414821     -5.170632      9.424832
  C      -5.357894     -4.685740      8.326784
  C      -4.617499     -4.100765      7.113934
  H       2.008281     -1.373890      4.277130
  H       2.526245     -0.697101      2.700921
  H       1.675954     -2.253297      2.765775
  H       0.586932      0.437400      3.250792
  H      -0.265132     -1.208421      4.907159
  H      -1.419667     -0.326970      3.882205
  H      -0.396417     -3.194395      3.442958
  H      -1.896702     -2.740879      4.212785
  H      -0.384560     -3.708168      1.033516
  H      -0.073274     -1.977651      1.223365
  H      -0.325261     -2.315563     -1.103544
  H      -1.813664     -3.244348     -0.951268
  H      -2.421147     -1.009497     -1.669801
  H      -1.476134     -0.265379     -0.365963
  H      -3.908752     -0.306467      0.224689
  H      -3.945852     -2.061173      0.071284
  H      -3.691542     -1.364559      2.418092
  H      -2.229864     -0.426066      2.005589
  H     -10.191650     -7.425867      7.241217
  H     -10.552686     -6.786199      5.618422
  H     -10.448941     -8.539228      5.861556
  H      -8.152632     -8.406428      6.135703
  H      -8.081607     -6.291192      7.421815
  H      -6.796164     -6.615661      6.241041
  H      -7.648027     -4.304669      6.299347
  H      -9.254047     -4.848499      5.814639
  H      -8.682348     -6.656773      3.453246
  H      -9.785088     -5.305186      3.600884
  H      -9.335522     -5.844302      1.220416
  H      -7.614873     -5.543786      1.451677
  H      -9.697112     -3.608382      0.833653
  H      -7.964341     -3.308516      0.993550
  H     -10.099555     -2.516624      2.907627
  H      -8.229629     -1.278274      3.798459
  H      -6.326078     -2.875556      2.998888
  H      -8.889900     -3.020113      4.929819
  H      -3.415053     -0.624853      8.356788
  H      -2.711514      0.283448      6.997411
  H      -1.664107     -0.273781      8.338598
  H      -1.608664     -1.673857      6.282871
  H      -2.731932     -2.955558      8.661502
  H      -1.012978     -2.746964      8.322209
  H      -1.398789     -4.069709      6.150851
  H      -1.394984     -4.955850      7.662823
  H      -2.626647     -6.938914      6.997225
  H      -4.378893     -6.768645      6.967538
  H      -3.676985     -7.224192      9.250178
  H      -2.414999     -6.007204      9.204134
  H      -4.995055     -5.591239     10.259230
  H      -3.858543     -4.317104      9.844488
  H      -6.058651     -3.931952      8.720241
  H      -5.980414     -5.534286      8.004916
  H      -4.357293     -3.056397      7.325209
  H      -5.311190     -4.101564      6.260386
  N      -4.414259     -2.207179      4.766440
  H      -5.353909     -2.112422      5.158200
  H      -4.264554     -1.401716      4.156653
  H      -3.745434     -2.137500      5.561133
  N      -5.473687     -3.117829      2.515018
  N      -7.965543     -2.081987      3.213058
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.923596605501
  N      -2.754799     -3.809005      2.246066
  C      -3.083231     -4.577362      1.044907
  C      -3.255177     -6.045447      1.413791
  N      -3.957297     -6.191624      2.726489
  C      -5.275472     -6.871843      2.650102
  C      -6.079924     -6.534700      3.907583
  N      -6.330423     -5.107547      4.029927
  Mo     -4.359171     -4.101732      3.499602
  N      -3.394655     -4.968439      5.181329
  C      -2.375792     -5.856568      4.603426
  C      -3.080985     -6.882115      3.729543
  H      -1.796164     -6.397481      5.370007
  H      -1.647673     -5.297370      3.985357
  H      -3.722038     -7.492553      4.376220
  H      -2.386332     -7.553886      3.198794
  H      -6.990999     -7.148988      3.886584
  H      -5.505203     -6.928803      4.774230
  H      -5.792252     -6.497930      1.756575
  H      -5.127647     -7.965074      2.546621
  H      -2.283334     -4.537554      0.293009
  H      -4.006304     -4.203017      0.554215
  H      -2.262289     -6.504795      1.506755
  H      -3.808315     -6.596760      0.637246
  C       1.737247     -1.249240      3.184031
  N       0.473125     -0.545464      3.007153
  C      -0.603810     -1.073270      3.843066
  C      -1.186931     -2.423280      3.417334
  C      -1.932110     -2.575756      2.061188
  C      -0.851548     -2.704797      0.945582
  C      -1.257862     -2.410334     -0.510029
  C      -2.101408     -1.142102     -0.631863
  C      -3.291105     -1.201548      0.325295
  C      -2.803877     -1.326305      1.768680
  C     -10.024128     -7.599850      6.129118
  N      -8.609092     -7.578651      5.779974
  C      -7.885264     -6.433667      6.339057
  C      -8.186347     -5.080289      5.697456
  C      -7.777132     -4.786503      4.205756
  C      -8.745157     -5.590191      3.272576
  C      -8.587649     -5.242142      1.797068
  C      -8.821265     -3.731765      1.520657
  C      -9.087815     -2.927007      2.781633
  C      -8.360941     -3.312556      4.034494
  C      -2.509510     -0.539223      7.662880
  N      -2.339411     -1.802362      6.950606
  C      -2.003032     -2.918289      7.842710
  C      -1.987101     -4.249362      7.101493
  C      -3.368102     -4.885080      6.649428
  C      -3.491088     -6.291502      7.305849
  C      -3.484772     -6.255461      8.843354
  C      -4.427954     -5.174495      9.420994
  C      -5.368941     -4.662924      8.332955
  C      -4.624713     -4.086541      7.117142
  H       2.023822     -1.378557      4.249755
  H       2.537591     -0.698751      2.673371
  H       1.682881     -2.252645      2.737130
  H       0.604696      0.440667      3.231301
  H      -0.243731     -1.199495      4.893941
  H      -1.401128     -0.315927      3.874418
  H      -0.391657     -3.188650      3.438163
  H      -1.886451     -2.722383      4.212988
  H      -0.387063     -3.702597      1.026181
  H      -0.074297     -1.971853      1.210397
  H      -0.339252     -2.316901     -1.114334
  H      -1.828105     -3.242321     -0.950537
  H      -2.435725     -1.009203     -1.672867
  H      -1.482518     -0.262375     -0.377202
  H      -3.908290     -0.293374      0.229388
  H      -3.956977     -2.047725      0.080422
  H      -3.687018     -1.354314      2.419448
  H      -2.224810     -0.417422      2.003913
  H     -10.218142     -7.458560      7.214611
  H     -10.560061     -6.803061      5.594426
  H     -10.462341     -8.558844      5.821566
  H      -8.168176     -8.431067      6.126263
  H      -8.111082     -6.319419      7.423827
  H      -6.811875     -6.641770      6.258779
  H      -7.664798     -4.328055      6.315001
  H      -9.265640     -4.871958      5.812086
  H      -8.651179     -6.670267      3.441989
  H      -9.771993     -5.332421      3.591070
  H      -9.298938     -5.842706      1.210509
  H      -7.581997     -5.530475      1.458143
  H      -9.674126     -3.606671      0.841609
  H      -7.943707     -3.297696      1.017027
  H     -10.099355     -2.534238      2.921076
  H      -8.227583     -1.297630      3.833038
  H      -6.327226     -2.865792      3.004718
  H      -8.892948     -3.031835      4.947468
  H      -3.399605     -0.608337      8.307537
  H      -2.673417      0.274668      6.943234
  H      -1.646062     -0.270714      8.304592
  H      -1.579095     -1.704008      6.270688
  H      -2.744054     -2.934784      8.656478
  H      -1.019989     -2.751812      8.332033
  H      -1.377014     -4.119252      6.194766
  H      -1.437813     -4.969143      7.726141
  H      -2.676061     -6.952897      6.974796
  H      -4.424644     -6.748472      6.938629
  H      -3.766027     -7.251694      9.217439
  H      -2.459371     -6.081474      9.201979
  H      -5.010558     -5.579505     10.261986
  H      -3.843079     -4.337121      9.834087
  H      -6.050054     -3.895998      8.736180
  H      -6.012420     -5.496247      8.012529
  H      -4.357521     -3.043144      7.323556
  H      -5.317722     -4.085638      6.263036
  N      -4.403548     -2.189409      4.761180
  H      -5.344330     -2.084847      5.147265
  H      -4.239853     -1.385271      4.153443
  H      -3.735134     -2.130687      5.557443
  N      -5.473429     -3.108427      2.521611
  N      -7.962835     -2.090472      3.235626
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.924592525368
  N      -2.755466     -3.798523      2.244918
  C      -3.089554     -4.568090      1.046515
  C      -3.269653     -6.035845      1.414895
  N      -3.955495     -6.181821      2.736041
  C      -5.269489     -6.872737      2.680911
  C      -6.059733     -6.527587      3.945919
  N      -6.322673     -5.101480      4.053929
  Mo     -4.355692     -4.087801      3.504256
  N      -3.394199     -4.947798      5.184988
  C      -2.368889     -5.831306      4.609611
  C      -3.063856     -6.862173      3.733767
  H      -1.789012     -6.367758      5.379266
  H      -1.641898     -5.268325      3.994491
  H      -3.692506     -7.486116      4.379878
  H      -2.361043     -7.520988      3.197830
  H      -6.964863     -7.151288      3.949310
  H      -5.465217     -6.901045      4.807827
  H      -5.799970     -6.512895      1.789882
  H      -5.114056     -7.965835      2.587579
  H      -2.290678     -4.533589      0.293273
  H      -4.010925     -4.189052      0.556238
  H      -2.280320     -6.506025      1.491373
  H      -3.838725     -6.578094      0.643698
  C       1.747310     -1.251254      3.161335
  N       0.484969     -0.542302      2.990871
  C      -0.589831     -1.065143      3.832768
  C      -1.181228     -2.413740      3.412180
  C      -1.930594     -2.566960      2.058621
  C      -0.853308     -2.699895      0.940166
  C      -1.264361     -2.408808     -0.514661
  C      -2.104823     -1.138534     -0.637751
  C      -3.290893     -1.189994      0.324043
  C      -2.799531     -1.314862      1.766004
  C     -10.034349     -7.624327      6.108230
  N      -8.615007     -7.600216      5.777408
  C      -7.899671     -6.454646      6.347904
  C      -8.195672     -5.100219      5.705121
  C      -7.774688     -4.795904      4.218387
  C      -8.725395     -5.604314      3.271248
  C      -8.561178     -5.241320      1.799942
  C      -8.805370     -3.730856      1.534992
  C      -9.085326     -2.935251      2.799377
  C      -8.365080     -3.327568      4.053259
  C      -2.483534     -0.540306      7.618570
  N      -2.319714     -1.816792      6.929659
  C      -2.009346     -2.920680      7.845099
  C      -2.000489     -4.267438      7.132529
  C      -3.382241     -4.881157      6.654224
  C      -3.532188     -6.295614      7.288272
  C      -3.535582     -6.286178      8.826296
  C      -4.441099     -5.179412      9.414735
  C      -5.380588     -4.641516      8.337732
  C      -4.633913     -4.074002      7.118424
  H       2.037473     -1.384045      4.225632
  H       2.547766     -0.702629      2.648985
  H       1.687734     -2.253363      2.712387
  H       0.621779      0.443155      3.214614
  H      -0.225099     -1.191459      4.882175
  H      -1.383944     -0.304437      3.867512
  H      -0.389375     -3.182711      3.434329
  H      -1.878944     -2.703235      4.212544
  H      -0.389668     -3.698210      1.021611
  H      -0.074062     -1.967392      1.200052
  H      -0.347871     -2.320228     -1.122735
  H      -1.838408     -3.240574     -0.949928
  H      -2.442544     -1.008556     -1.677725
  H      -1.482817     -0.259638     -0.388940
  H      -3.903005     -0.278085      0.229111
  H      -3.963797     -2.032271      0.085005
  H      -3.682310     -1.340172      2.417291
  H      -2.217514     -0.407544      1.999821
  H     -10.241766     -7.489775      7.192036
  H     -10.563922     -6.824076      5.571979
  H     -10.468475     -8.581734      5.788836
  H      -8.177036     -8.453022      6.127043
  H      -8.139896     -6.341960      7.429667
  H      -6.825368     -6.662837      6.282980
  H      -7.681651     -4.348394      6.329912
  H      -9.276574     -4.894899      5.810300
  H      -8.618315     -6.684628      3.431840
  H      -9.758379     -5.362278      3.583493
  H      -9.263144     -5.842720      1.202716
  H      -7.550007     -5.516420      1.465685
  H      -9.654631     -3.605838      0.851018
  H      -7.926380     -3.287594      1.040952
  H     -10.101078     -2.551978      2.935708
  H      -8.227963     -1.318160      3.867044
  H      -6.330321     -2.855874      3.010248
  H      -8.896319     -3.045060      4.966071
  H      -3.380920     -0.590619      8.254702
  H      -2.631885      0.262839      6.883712
  H      -1.624571     -0.269607      8.265142
  H      -1.550868     -1.739710      6.256682
  H      -2.759679     -2.912983      8.650217
  H      -1.030180     -2.758140      8.343659
  H      -1.358356     -4.172540      6.243947
  H      -1.487005     -4.982560      7.791990
  H      -2.728170     -6.966692      6.949284
  H      -4.472263     -6.728015      6.908140
  H      -3.858174     -7.276953      9.181493
  H      -2.507496     -6.157689      9.196090
  H      -5.024209     -5.568262     10.263152
  H      -3.827585     -4.358924      9.820072
  H      -6.041143     -3.862133      8.751322
  H      -6.045176     -5.459179      8.019304
  H      -4.360467     -3.031322      7.319286
  H      -5.326409     -4.072678      6.263777
  N      -4.393896     -2.172107      4.756743
  H      -5.334244     -2.060144      5.140641
  H      -4.220961     -1.369049      4.150602
  H      -3.722939     -2.122432      5.551970
  N      -5.475045     -3.099059      2.528063
  N      -7.961898     -2.099550      3.258711
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.925579567968
  N      -2.756048     -3.788494      2.242904
  C      -3.094155     -4.560150      1.047607
  C      -3.282981     -6.027396      1.416520
  N      -3.953919     -6.171992      2.745390
  C      -5.263750     -6.872532      2.709657
  C      -6.041286     -6.519589      3.980740
  N      -6.315406     -5.094655      4.076787
  Mo     -4.352645     -4.073925      3.508051
  N      -3.393778     -4.925734      5.188940
  C      -2.363222     -5.806316      4.616865
  C      -3.048631     -6.842114      3.739058
  H      -1.784223     -6.338984      5.390031
  H      -1.636093     -5.240759      4.004976
  H      -3.665748     -7.478353      4.384597
  H      -2.337985     -7.488951      3.198996
  H      -6.940686     -7.151295      4.005906
  H      -5.429528     -6.874585      4.837929
  H      -5.806601     -6.526006      1.820961
  H      -5.101196     -7.965362      2.625757
  H      -2.295308     -4.531330      0.293916
  H      -4.013345     -4.176943      0.556284
  H      -2.297751     -6.508746      1.477628
  H      -3.867465     -6.560781      0.650837
  C       1.757806     -1.255869      3.140462
  N       0.497807     -0.541180      2.974992
  C      -0.575892     -1.058382      3.822095
  C      -1.175967     -2.405222      3.406397
  C      -1.929301     -2.558703      2.055390
  C      -0.855298     -2.694634      0.934164
  C      -1.271014     -2.406509     -0.519864
  C      -2.109242     -1.134866     -0.643783
  C      -3.291491     -1.179859      0.322508
  C      -2.795806     -1.304479      1.763086
  C     -10.038677     -7.647168      6.087799
  N      -8.615388     -7.620125      5.775189
  C      -7.909038     -6.473872      6.356665
  C      -8.202254     -5.118711      5.712884
  C      -7.771832     -4.804334      4.230424
  C      -8.705839     -5.617428      3.270954
  C      -8.537155     -5.239997      1.803698
  C      -8.792293     -3.730154      1.549397
  C      -9.083696     -2.943067      2.817009
  C      -8.369072     -3.341870      4.070600
  C      -2.455060     -0.539568      7.576590
  N      -2.299897     -1.829012      6.910788
  C      -2.018725     -2.920914      7.849020
  C      -2.017573     -4.282612      7.165008
  C      -3.397841     -4.876322      6.659292
  C      -3.571452     -6.298656      7.270038
  C      -3.585442     -6.316474      8.808160
  C      -4.453740     -5.186835      9.408427
  C      -5.393082     -4.624330      8.343575
  C      -4.646546     -4.063825      7.120052
  H       2.050768     -1.391602      4.203767
  H       2.559141     -0.709794      2.626462
  H       1.692611     -2.256970      2.690031
  H       0.640325      0.443613      3.198208
  H      -0.207484     -1.185010      4.870346
  H      -1.366312     -0.293885      3.859514
  H      -0.388061     -3.178155      3.429833
  H      -1.872377     -2.685315      4.211080
  H      -0.392088     -3.693123      1.016193
  H      -0.074543     -1.962304      1.189572
  H      -0.356648     -2.321803     -1.131404
  H      -1.848297     -3.238137     -0.950591
  H      -2.450611     -1.007594     -1.682822
  H      -1.484732     -0.256419     -0.400407
  H      -3.899501     -0.265038      0.228538
  H      -3.970066     -2.018913      0.088773
  H      -3.677708     -1.327204      2.415579
  H      -2.210966     -0.398575      1.995053
  H     -10.259540     -7.519109      7.169695
  H     -10.561744     -6.843832      5.549789
  H     -10.468423     -8.602832      5.756892
  H      -8.180464     -8.473125      6.128288
  H      -8.162552     -6.363335      7.435664
  H      -6.833640     -6.680975      6.305692
  H      -7.695355     -4.366726      6.343453
  H      -9.284734     -4.917170      5.810317
  H      -8.584742     -6.697500      3.423077
  H      -9.744435     -5.391801      3.577836
  H      -9.230250     -5.842467      1.196984
  H      -7.521202     -5.501643      1.473223
  H      -9.638577     -3.605642      0.861261
  H      -7.912826     -3.278269      1.063984
  H     -10.103067     -2.568306      2.950471
  H      -8.229889     -1.338547      3.899494
  H      -6.334133     -2.845569      3.013548
  H      -8.898988     -3.057418      4.983292
  H      -3.360081     -0.569343      8.203050
  H      -2.585329      0.252950      6.827015
  H      -1.600643     -0.268667      8.228796
  H      -1.522011     -1.774333      6.246214
  H      -2.779635     -2.887877      8.643346
  H      -1.044501     -2.763312      8.358922
  H      -1.345102     -4.222776      6.296262
  H      -1.540330     -4.991365      7.857854
  H      -2.777159     -6.977163      6.922356
  H      -4.516774     -6.708184      6.877703
  H      -3.948888     -7.300295      9.143208
  H      -2.556699     -6.233827      9.188986
  H      -5.035196     -5.561175     10.264720
  H      -3.813663     -4.382768      9.805680
  H      -6.034324     -3.834717      8.768290
  H      -6.076573     -5.427419      8.027757
  H      -4.369793     -3.020943      7.314725
  H      -5.339035     -4.064630      6.265217
  N      -4.385080     -2.154767      4.751001
  H      -5.325924     -2.034203      5.130948
  H      -4.201374     -1.353126      4.146252
  H      -3.713709     -2.114974      5.546821
  N      -5.476876     -3.089904      2.532112
  N      -7.961446     -2.108247      3.280081
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.926568835001
  N      -2.757951     -3.777818      2.241132
  C      -3.098352     -4.550654      1.048136
  C      -3.294919     -6.017456      1.416780
  N      -3.952227     -6.161896      2.752257
  C      -5.257802     -6.871351      2.732820
  C      -6.024270     -6.513679      4.009516
  N      -6.308925     -5.090135      4.098782
  Mo     -4.350981     -4.061433      3.511770
  N      -3.393153     -4.904763      5.192585
  C      -2.358457     -5.783263      4.623192
  C      -3.034732     -6.822753      3.742152
  H      -1.780916     -6.313428      5.399375
  H      -1.630550     -5.215272      4.015202
  H      -3.641057     -7.471241      4.385976
  H      -2.316378     -7.457484      3.198109
  H      -6.917940     -7.152650      4.052633
  H      -5.397466     -6.853669      4.861456
  H      -5.811643     -6.535769      1.846818
  H      -5.088400     -7.963607      2.655615
  H      -2.298922     -4.526466      0.294864
  H      -4.015063     -4.163759      0.554934
  H      -2.313795     -6.509088      1.463461
  H      -3.893559     -6.541703      0.656059
  C       1.767564     -1.263860      3.123323
  N       0.510482     -0.542553      2.962989
  C      -0.562561     -1.053695      3.814938
  C      -1.171921     -2.398116      3.403046
  C      -1.928226     -2.550194      2.053837
  C      -0.855901     -2.689862      0.931334
  C      -1.273752     -2.403715     -0.522308
  C      -2.107852     -1.129431     -0.647702
  C      -3.287766     -1.166763      0.321402
  C      -2.790141     -1.292471      1.761184
  C     -10.046573     -7.669232      6.068758
  N      -8.619817     -7.641186      5.772709
  C      -7.919917     -6.496073      6.365084
  C      -8.208608     -5.139434      5.721694
  C      -7.769342     -4.814852      4.243338
  C      -8.688129     -5.630990      3.272173
  C      -8.517176     -5.237995      1.808918
  C      -8.783435     -3.728595      1.566027
  C      -9.083546     -2.950718      2.837766
  C      -8.373000     -3.357764      4.090033
  C      -2.429453     -0.536592      7.522156
  N      -2.283805     -1.840896      6.884411
  C      -2.031687     -2.916634      7.848418
  C      -2.036196     -4.294104      7.196668
  C      -3.412378     -4.871302      6.664056
  C      -3.605068     -6.300368      7.253806
  C      -3.629103     -6.342741      8.791642
  C      -4.460003     -5.191648      9.403061
  C      -5.402234     -4.608770      8.351425
  C      -4.659604     -4.055784      7.121198
  H       2.063715     -1.402028      4.185393
  H       2.569807     -0.721464      2.606948
  H       1.695770     -2.264121      2.672151
  H       0.659310      0.441441      3.185724
  H      -0.190839     -1.181355      4.861979
  H      -1.348797     -0.284891      3.855086
  H      -0.388355     -3.175415      3.427495
  H      -1.867757     -2.669706      4.211007
  H      -0.394303     -3.689145      1.014309
  H      -0.073228     -1.958640      1.183680
  H      -0.360494     -2.323907     -1.135967
  H      -1.854676     -3.234310     -0.949555
  H      -2.451237     -1.003917     -1.686001
  H      -1.480024     -0.252474     -0.408597
  H      -3.890484     -0.248260      0.227920
  H      -3.972217     -2.001751      0.091305
  H      -3.671887     -1.311068      2.414006
  H      -2.201117     -0.389016      1.992038
  H     -10.279479     -7.547673      7.148927
  H     -10.562771     -6.862100      5.529571
  H     -10.473504     -8.622472      5.726783
  H      -8.189066     -8.495410      6.128251
  H      -8.184939     -6.388218      7.441713
  H      -6.844165     -6.703729      6.326298
  H      -7.707315     -4.388540      6.358115
  H      -9.292003     -4.939976      5.812557
  H      -8.553004     -6.710675      3.414595
  H      -9.731598     -5.422018      3.575464
  H      -9.201988     -5.841146      1.193252
  H      -7.496723     -5.485786      1.480898
  H      -9.627948     -3.603355      0.875086
  H      -7.903952     -3.268804      1.087641
  H     -10.105743     -2.582378      2.969009
  H      -8.230789     -1.359967      3.934394
  H      -6.339245     -2.836091      3.017991
  H      -8.900710     -3.071966      5.003495
  H      -3.342077     -0.543064      8.138056
  H      -2.540773      0.242095      6.755269
  H      -1.579718     -0.263405      8.179346
  H      -1.497374     -1.810993      6.228561
  H      -2.803992     -2.856901      8.630043
  H      -1.063569     -2.760977      8.370714
  H      -1.334017     -4.271291      6.350080
  H      -1.595974     -4.992377      7.923828
  H      -2.818907     -6.984367      6.897808
  H      -4.554488     -6.690151      6.851634
  H      -4.032622     -7.317334      9.107885
  H      -2.601270     -6.305470      9.182231
  H      -5.036548     -5.550943     10.269396
  H      -3.794557     -4.402623      9.788656
  H      -6.025370     -3.810365      8.786857
  H      -6.102484     -5.399424      8.041180
  H      -4.381979     -3.011573      7.307137
  H      -5.353467     -4.062409      6.267135
  N      -4.377981     -2.140733      4.747598
  H      -5.317832     -2.014699      5.127207
  H      -4.188436     -1.339661      4.144347
  H      -3.703103     -2.109158      5.541240
  N      -5.479890     -3.081716      2.537108
  N      -7.961226     -2.117983      3.304066
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.927533558788
  N      -2.760182     -3.768142      2.238395
  C      -3.101163     -4.542818      1.047828
  C      -3.305294     -6.008980      1.417176
  N      -3.950806     -6.152171      2.758297
  C      -5.252345     -6.869482      2.752668
  C      -6.009961     -6.507900      4.033498
  N      -6.303580     -5.085677      4.118306
  Mo     -4.350267     -4.049546      3.514300
  N      -3.393252     -4.883702      5.196327
  C      -2.355226     -5.760989      4.629933
  C      -3.022718     -6.803788      3.745395
  H      -1.779822     -6.289416      5.409039
  H      -1.625882     -5.191038      4.026116
  H      -3.619207     -7.463801      4.386882
  H      -2.296764     -7.426967      3.198199
  H      -6.898518     -7.152958      4.090673
  H      -5.371419     -6.835213      4.880918
  H      -5.815230     -6.543508      1.868812
  H      -5.076844     -7.961143      2.681143
  H      -2.300275     -4.523332      0.295822
  H      -4.015185     -4.153090      0.551489
  H      -2.328381     -6.510344      1.451401
  H      -3.916734     -6.525113      0.661272
  C       1.777221     -1.274604      3.108901
  N       0.523517     -0.546242      2.951148
  C      -0.550227     -1.050013      3.807190
  C      -1.168849     -2.392033      3.399347
  C      -1.927773     -2.542796      2.051678
  C      -0.857375     -2.685057      0.927682
  C      -1.277949     -2.400823     -0.525506
  C      -2.109418     -1.124934     -0.651877
  C      -3.286426     -1.156593      0.320305
  C      -2.786042     -1.282451      1.759198
  C     -10.049004     -7.691877      6.048901
  N      -8.618875     -7.661888      5.769899
  C      -7.926831     -6.516964      6.372249
  C      -8.213267     -5.159244      5.729211
  C      -7.767146     -4.824875      4.254333
  C      -8.671573     -5.643593      3.272585
  C      -8.499705     -5.235745      1.813407
  C      -8.777429     -3.727307      1.581398
  C      -9.084557     -2.958062      2.857359
  C      -8.377328     -3.373075      4.107057
  C      -2.396390     -0.532609      7.480583
  N      -2.266976     -1.849481      6.866390
  C      -2.042905     -2.911837      7.851113
  C      -2.056947     -4.302553      7.227792
  C      -3.427826     -4.864977      6.668689
  C      -3.636331     -6.300108      7.239209
  C      -3.672009     -6.364675      8.776235
  C      -4.465714     -5.193478      9.397135
  C      -5.412096     -4.593118      8.358775
  C      -4.674941     -4.048115      7.120955
  H       2.075333     -1.413931      4.170499
  H       2.581451     -0.737000      2.590106
  H       1.698642     -2.274578      2.658228
  H       0.678997      0.437014      3.172651
  H      -0.176341     -1.177913      4.853583
  H      -1.332053     -0.276604      3.848527
  H      -0.389855     -3.173782      3.424991
  H      -1.864675     -2.655384      4.210199
  H      -0.396509     -3.684602      1.011322
  H      -0.073525     -1.954301      1.177095
  H      -0.366089     -2.324605     -1.141339
  H      -1.861742     -3.230765     -0.949650
  H      -2.455507     -1.001300     -1.689490
  H      -1.479229     -0.248725     -0.416977
  H      -3.885384     -0.235543      0.227287
  H      -3.975166     -1.988746      0.093816
  H      -3.666891     -1.297285      2.413270
  H      -2.193282     -0.381065      1.988261
  H     -10.294527     -7.575901      7.126888
  H     -10.558771     -6.882034      5.507620
  H     -10.471911     -8.643322      5.696720
  H      -8.191661     -8.516585      6.128673
  H      -8.202657     -6.412039      7.446576
  H      -6.850309     -6.723553      6.344556
  H      -7.717226     -4.409154      6.370315
  H      -9.297697     -4.962517      5.814810
  H      -8.522399     -6.722437      3.405463
  H      -9.719218     -5.451270      3.572754
  H      -9.176558     -5.839730      1.189671
  H      -7.475465     -5.469817      1.487353
  H      -9.620821     -3.601929      0.888520
  H      -7.898923     -3.259650      1.108873
  H     -10.108997     -2.595200      2.986664
  H      -8.233908     -1.381073      3.966550
  H      -6.345208     -2.826183      3.019710
  H      -8.902421     -3.086072      5.021470
  H      -3.313418     -0.514713      8.089369
  H      -2.489510      0.234426      6.699464
  H      -1.547872     -0.261685      8.139735
  H      -1.474965     -1.843963      6.216610
  H      -2.824047     -2.826827      8.621735
  H      -1.079497     -2.760901      8.383757
  H      -1.327346     -4.315482      6.404174
  H      -1.653597     -4.990487      7.985773
  H      -2.856093     -6.987518      6.876668
  H      -4.588002     -6.673556      6.827630
  H      -4.114792     -7.327964      9.074603
  H      -2.647165     -6.371725      9.176595
  H      -5.035126     -5.537078     10.274707
  H      -3.775861     -4.418595      9.768167
  H      -6.017857     -3.786784      8.804007
  H      -6.127945     -5.372603      8.055412
  H      -4.398391     -3.001892      7.296742
  H      -5.370248     -4.063065      6.267830
  N      -4.372915     -2.127440      4.742930
  H      -5.312063     -1.996418      5.122264
  H      -4.178357     -1.326932      4.140583
  H      -3.694819     -2.103582      5.534607
  N      -5.483393     -3.073623      2.539529
  N      -7.962000     -2.127291      3.325668
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.932037530943
  N      -2.763507     -3.769801      2.224031
  C      -3.102866     -4.549662      1.038161
  C      -3.309841     -6.013977      1.417308
  N      -3.952848     -6.147040      2.760150
  C      -5.254596     -6.863548      2.759107
  C      -6.005937     -6.501098      4.042401
  N      -6.302185     -5.079166      4.132028
  Mo     -4.350404     -4.040717      3.510357
  N      -3.393664     -4.866913      5.194921
  C      -2.356506     -5.746676      4.632818
  C      -3.024248     -6.792734      3.751115
  H      -1.783385     -6.274129      5.414062
  H      -1.625297     -5.179250      4.029561
  H      -3.619987     -7.452725      4.393806
  H      -2.295830     -7.416379      3.207375
  H      -6.892508     -7.148256      4.107292
  H      -5.359706     -6.823197      4.885213
  H      -5.821151     -6.538341      1.877240
  H      -5.079350     -7.955270      2.687784
  H      -2.300332     -4.536666      0.287532
  H      -4.015753     -4.161856      0.537148
  H      -2.334434     -6.519071      1.451326
  H      -3.925095     -6.531475      0.665696
  C       1.787160     -1.306080      3.095424
  N       0.536971     -0.570614      2.937146
  C      -0.540932     -1.066742      3.793580
  C      -1.166721     -2.405404      3.383761
  C      -1.923735     -2.550768      2.034570
  C      -0.849062     -2.703185      0.916446
  C      -1.260952     -2.421135     -0.539786
  C      -2.083676     -1.140020     -0.674819
  C      -3.263822     -1.160906      0.292916
  C      -2.770375     -1.284869      1.734920
  C     -10.025153     -7.755024      6.010605
  N      -8.591652     -7.707743      5.749290
  C      -7.916431     -6.564669      6.373750
  C      -8.211229     -5.199573      5.748562
  C      -7.765998     -4.834959      4.279821
  C      -8.658925     -5.632684      3.274611
  C      -8.488888     -5.173144      1.830657
  C      -8.779134     -3.660756      1.641757
  C      -9.089364     -2.928186      2.938512
  C      -8.384222     -3.388014      4.170935
  C      -2.430876     -0.501215      7.464498
  N      -2.290164     -1.822975      6.861920
  C      -2.078297     -2.879041      7.856477
  C      -2.080391     -4.275276      7.243340
  C      -3.438167     -4.848645      6.667996
  C      -3.639668     -6.286426      7.233183
  C      -3.689577     -6.358585      8.768826
  C      -4.489407     -5.190509      9.386101
  C      -5.434966     -4.593699      8.344913
  C      -4.695429     -4.043714      7.110501
  H       2.086173     -1.443729      4.157577
  H       2.594511     -0.775053      2.573196
  H       1.701282     -2.306787      2.646781
  H       0.698883      0.412213      3.157563
  H      -0.170111     -1.195727      4.840891
  H      -1.318434     -0.288486      3.833511
  H      -0.394002     -3.193022      3.411005
  H      -1.866157     -2.664819      4.192775
  H      -0.394447     -3.705235      1.005530
  H      -0.061935     -1.976454      1.167408
  H      -0.346128     -2.352812     -1.151365
  H      -1.848030     -3.248639     -0.964237
  H      -2.424840     -1.017790     -1.714740
  H      -1.449642     -0.266318     -0.440786
  H      -3.855380     -0.235394      0.194340
  H      -3.956176     -1.989022      0.065581
  H      -3.652556     -1.289153      2.386640
  H      -2.170308     -0.388145      1.961879
  H     -10.284231     -7.654658      7.087287
  H     -10.535849     -6.942943      5.472193
  H     -10.435436     -8.705958      5.641424
  H      -8.160023     -8.562639      6.103561
  H      -8.201403     -6.477958      7.447547
  H      -6.837706     -6.761774      6.353695
  H      -7.723173     -4.456645      6.403269
  H      -9.297531     -5.012316      5.835003
  H      -8.495017     -6.711811      3.369713
  H      -9.707977     -5.466317      3.579161
  H      -9.155907     -5.765148      1.184926
  H      -7.461155     -5.382546      1.501157
  H      -9.622984     -3.520911      0.950035
  H      -7.903222     -3.173969      1.184606
  H     -10.112211     -2.562559      3.069882
  H      -8.283382     -1.358517      4.019301
  H      -6.347789     -2.782594      3.024997
  H      -8.903153     -3.124670      5.094892
  H      -3.357179     -0.479040      8.059159
  H      -2.512829      0.260125      6.676095
  H      -1.592590     -0.224059      8.134426
  H      -1.490425     -1.820302      6.222016
  H      -2.871148     -2.789493      8.615284
  H      -1.122389     -2.724172      8.401994
  H      -1.337500     -4.291265      6.431231
  H      -1.685318     -4.955637      8.013548
  H      -2.851475     -6.965882      6.874272
  H      -4.584956     -6.663764      6.811364
  H      -4.135322     -7.323434      9.059495
  H      -2.668248     -6.366982      9.179187
  H      -5.058832     -5.535836     10.263236
  H      -3.802491     -4.412531      9.756495
  H      -6.045895     -3.791033      8.788922
  H      -6.146621     -5.376632      8.037993
  H      -4.429315     -2.994741      7.287269
  H      -5.383879     -4.065816      6.251718
  N      -4.354637     -2.125562      4.747429
  H      -5.290190     -1.990636      5.135510
  H      -4.161914     -1.321788      4.147459
  H      -3.667854     -2.112656      5.532089
  N      -5.479856     -3.060577      2.532570
  N      -7.957185     -2.128999      3.447547
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.930588522790
  N      -2.773960     -3.769226      2.204093
  C      -3.109258     -4.555082      1.023340
  C      -3.313907     -6.018646      1.414513
  N      -3.954329     -6.142039      2.759196
  C      -5.254408     -6.861586      2.764387
  C      -5.999271     -6.499235      4.050923
  N      -6.302531     -5.077788      4.143739
  Mo     -4.358916     -4.032052      3.500583
  N      -3.400533     -4.848451      5.188668
  C      -2.360585     -5.726498      4.631398
  C      -3.024042     -6.778767      3.754173
  H      -1.787015     -6.249868      5.414863
  H      -1.630037     -5.159263      4.028194
  H      -3.616758     -7.439693      4.398876
  H      -2.291090     -7.401268      3.214774
  H      -6.881862     -7.150647      4.125589
  H      -5.342986     -6.812594      4.888861
  H      -5.826709     -6.539752      1.884706
  H      -5.076040     -7.952922      2.694395
  H      -2.305488     -4.546538      0.273851
  H      -4.022611     -4.172638      0.517692
  H      -2.337989     -6.523235      1.449505
  H      -3.930322     -6.541090      0.667517
  C       1.783150     -1.321880      3.088586
  N       0.534288     -0.583817      2.927141
  C      -0.547848     -1.076104      3.781403
  C      -1.175933     -2.412752      3.366862
  C      -1.928899     -2.553633      2.014187
  C      -0.846278     -2.712269      0.904771
  C      -1.244179     -2.430093     -0.555099
  C      -2.058810     -1.144137     -0.698122
  C      -3.245347     -1.159059      0.260874
  C      -2.765262     -1.283707      1.708077
  C     -10.018100     -7.800243      5.993492
  N      -8.580465     -7.746337      5.753840
  C      -7.917233     -6.603410      6.390615
  C      -8.211093     -5.236201      5.768590
  C      -7.763626     -4.854343      4.303303
  C      -8.643877     -5.635719      3.277255
  C      -8.463763     -5.138618      1.846549
  C      -8.752414     -3.622492      1.685572
  C      -9.069355     -2.916383      2.996099
  C      -8.380140     -3.412969      4.218509
  C      -2.431172     -0.487216      7.462233
  N      -2.277420     -1.811651      6.868082
  C      -2.093396     -2.867391      7.868141
  C      -2.099895     -4.264050      7.255257
  C      -3.451771     -4.830920      6.662929
  C      -3.656671     -6.270354      7.220721
  C      -3.717539     -6.352466      8.754485
  C      -4.516723     -5.184539      9.371854
  C      -5.457529     -4.582658      8.329524
  C      -4.712706     -4.029257      7.100002
  H       2.081458     -1.456299      4.151671
  H       2.592548     -0.794891      2.564380
  H       1.694200     -2.323501      2.641792
  H       0.698977      0.399187      3.146360
  H      -0.182518     -1.205784      4.830477
  H      -1.323423     -0.295382      3.818547
  H      -0.407873     -3.204472      3.396060
  H      -1.879728     -2.671210      4.171601
  H      -0.396460     -3.716249      0.998832
  H      -0.058046     -1.988640      1.161275
  H      -0.324255     -2.367019     -1.158997
  H      -1.831953     -3.255039     -0.983944
  H      -2.391177     -1.020841     -1.741162
  H      -1.423223     -0.272566     -0.460171
  H      -3.830905     -0.229996      0.156822
  H      -3.936826     -1.984092      0.026326
  H      -3.650813     -1.280956      2.355657
  H      -2.160294     -0.391056      1.936959
  H     -10.293107     -7.702808      7.066756
  H     -10.523395     -6.988818      5.447614
  H     -10.419749     -8.752049      5.616248
  H      -8.149872     -8.599805      6.113985
  H      -8.213586     -6.521863      7.462051
  H      -6.837968     -6.798422      6.383858
  H      -7.729118     -4.496501      6.431762
  H      -9.298338     -5.053253      5.851166
  H      -8.470361     -6.714186      3.343530
  H      -9.695502     -5.488635      3.577711
  H      -9.119844     -5.719267      1.179278
  H      -7.430983     -5.332891      1.524530
  H      -9.588569     -3.464492      0.986105
  H      -7.870823     -3.130239      1.249015
  H     -10.085617     -2.532527      3.117745
  H      -8.281764     -1.304571      4.140967
  H      -6.361581     -2.733806      3.015970
  H      -8.902039     -3.163239      5.143961
  H      -3.374346     -0.461411      8.030670
  H      -2.490319      0.271835      6.669244
  H      -1.610565     -0.209336      8.153766
  H      -1.464295     -1.814142      6.245258
  H      -2.899568     -2.768944      8.612138
  H      -1.145453     -2.722393      8.430297
  H      -1.345253     -4.284630      6.453520
  H      -1.719539     -4.946531      8.031878
  H      -2.866696     -6.947469      6.862889
  H      -4.599375     -6.642209      6.788941
  H      -4.169626     -7.317179      9.037290
  H      -2.698595     -6.367870      9.171781
  H      -5.088465     -5.531295     10.247060
  H      -3.828642     -4.408294      9.744586
  H      -6.068262     -3.780866      8.774626
  H      -6.170148     -5.363661      8.017413
  H      -4.449118     -2.980441      7.282248
  H      -5.395490     -4.049685      6.236178
  N      -4.351954     -2.125167      4.744962
  H      -5.285099     -1.988168      5.138953
  H      -4.162742     -1.318165      4.146729
  H      -3.659109     -2.118987      5.525393
  N      -5.486275     -3.050561      2.517696
  N      -7.923892     -2.166236      3.541532
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.937656313631
  N      -2.786592     -3.774473      2.192843
  C      -3.113869     -4.563004      1.014169
  C      -3.316006     -6.026013      1.414748
  N      -3.956685     -6.138800      2.759919
  C      -5.257373     -6.857229      2.762618
  C      -6.006565     -6.499935      4.045693
  N      -6.310195     -5.077534      4.147904
  Mo     -4.373999     -4.030031      3.494526
  N      -3.403020     -4.835368      5.191223
  C      -2.363668     -5.710561      4.632844
  C      -3.025383     -6.767099      3.758137
  H      -1.786682     -6.233800      5.414031
  H      -1.635073     -5.141948      4.028289
  H      -3.615155     -7.428624      4.404467
  H      -2.288751     -7.388177      3.221527
  H      -6.888346     -7.152425      4.110857
  H      -5.355965     -6.817462      4.885898
  H      -5.827685     -6.530858      1.882436
  H      -5.081028     -7.948641      2.688275
  H      -2.306716     -4.555320      0.267947
  H      -4.027359     -4.186486      0.502699
  H      -2.339227     -6.528477      1.453479
  H      -3.932271     -6.554691      0.671640
  C       1.773525     -1.346093      3.095139
  N       0.529063     -0.604298      2.920162
  C      -0.559979     -1.087517      3.771654
  C      -1.189445     -2.423677      3.357817
  C      -1.936834     -2.563260      2.001656
  C      -0.847488     -2.726663      0.899674
  C      -1.232584     -2.445561     -0.563559
  C      -2.042219     -1.157447     -0.712454
  C      -3.234999     -1.171500      0.238724
  C      -2.767018     -1.293450      1.690939
  C     -10.000422     -7.831854      5.953805
  N      -8.561218     -7.769374      5.724738
  C      -7.906571     -6.635596      6.381599
  C      -8.206387     -5.262046      5.779728
  C      -7.764987     -4.859077      4.316272
  C      -8.654706     -5.612608      3.276739
  C      -8.477253     -5.092194      1.852955
  C      -8.744391     -3.570518      1.713371
  C      -9.038508     -2.884326      3.041064
  C      -8.366715     -3.412981      4.253698
  C      -2.445519     -0.461369      7.456579
  N      -2.284262     -1.791026      6.874907
  C      -2.111531     -2.841965      7.880291
  C      -2.116675     -4.238909      7.268685
  C      -3.457009     -4.818776      6.668606
  C      -3.634823     -6.259415      7.232153
  C      -3.696841     -6.337923      8.766097
  C      -4.510966     -5.180025      9.378909
  C      -5.463329     -4.598387      8.336597
  C      -4.731517     -4.038036      7.103192
  H       2.067281     -1.469261      4.160849
  H       2.587366     -0.829094      2.567311
  H       1.680262     -2.352086      2.658509
  H       0.697943      0.380028      3.132272
  H      -0.202048     -1.212836      4.823153
  H      -1.332884     -0.304099      3.800055
  H      -0.426080     -3.219076      3.390265
  H      -1.901699     -2.684210      4.155852
  H      -0.400875     -3.731060      0.998987
  H      -0.060169     -2.003947      1.161434
  H      -0.307655     -2.384779     -1.160489
  H      -1.819895     -3.269275     -0.997667
  H      -2.367806     -1.033565     -1.758528
  H      -1.406214     -0.286336     -0.470580
  H      -3.819557     -0.242954      0.128758
  H      -3.919349     -1.998074     -0.005699
  H      -3.653296     -1.285276      2.339134
  H      -2.159311     -0.402377      1.918977
  H     -10.284532     -7.748500      7.025980
  H     -10.503665     -7.017230      5.412283
  H     -10.394983     -8.779644      5.562769
  H      -8.130427     -8.624996      6.077637
  H      -8.204339     -6.572609      7.454562
  H      -6.825416     -6.823391      6.373016
  H      -7.723400     -4.531913      6.450828
  H      -9.292994     -5.081965      5.869628
  H      -8.485765     -6.692727      3.317295
  H      -9.704207     -5.468882      3.583939
  H      -9.139116     -5.656465      1.178321
  H      -7.447373     -5.290848      1.526279
  H      -9.577453     -3.384003      1.017842
  H      -7.857293     -3.090891      1.282220
  H     -10.037417     -2.460985      3.161488
  H      -8.204465     -1.371298      4.180049
  H      -6.367496     -2.691775      2.992756
  H      -8.888804     -3.175545      5.182329
  H      -3.397491     -0.427380      8.010409
  H      -2.490948      0.291285      6.656340
  H      -1.633767     -0.179728      8.157281
  H      -1.465311     -1.797469      6.260328
  H      -2.926023     -2.737139      8.615214
  H      -1.168645     -2.698905      8.451199
  H      -1.357549     -4.259207      6.469820
  H      -1.739191     -4.919755      8.048251
  H      -2.831998     -6.922077      6.877922
  H      -4.569917     -6.650770      6.803126
  H      -4.140409     -7.306271      9.049369
  H      -2.678822     -6.342111      9.187008
  H      -5.073271     -5.531146     10.258074
  H      -3.833812     -4.390183      9.743818
  H      -6.086557     -3.806150      8.780714
  H      -6.162203     -5.392854      8.028164
  H      -4.487074     -2.983442      7.283273
  H      -5.414336     -4.075459      6.239015
  N      -4.367577     -2.130008      4.743895
  H      -5.300877     -1.994383      5.141141
  H      -4.186190     -1.322027      4.142784
  H      -3.675092     -2.119937      5.524931
  N      -5.499106     -3.049707      2.502268
  N      -7.887486     -2.171935      3.617289
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.940206961383
  N      -2.787713     -3.776708      2.194090
  C      -3.116305     -4.566053      1.017425
  C      -3.321016     -6.027732      1.420897
  N      -3.954640     -6.133770      2.769782
  C      -5.254836     -6.853379      2.780973
  C      -5.997234     -6.496676      4.068054
  N      -6.305091     -5.074199      4.169268
  Mo     -4.377228     -4.022739      3.497200
  N      -3.401805     -4.821734      5.196340
  C      -2.359788     -5.694737      4.639715
  C      -3.018433     -6.755692      3.767749
  H      -1.780544     -6.215272      5.421553
  H      -1.632717     -5.126124      4.033698
  H      -3.603174     -7.419610      4.416235
  H      -2.279385     -7.373657      3.231340
  H      -6.877865     -7.150983      4.139257
  H      -5.341123     -6.810194      4.905918
  H      -5.830180     -6.527171      1.904194
  H      -5.078718     -7.944785      2.705345
  H      -2.309474     -4.560545      0.270948
  H      -4.029778     -4.189850      0.505370
  H      -2.345963     -6.533068      1.454502
  H      -3.943869     -6.555859      0.682786
  C       1.781629     -1.359591      3.104060
  N       0.539812     -0.616218      2.917889
  C      -0.553399     -1.091659      3.768537
  C      -1.186172     -2.427794      3.359862
  C      -1.931698     -2.571212      2.002319
  C      -0.842087     -2.745796      0.902171
  C      -1.225235     -2.470628     -0.562436
  C      -2.029056     -1.179296     -0.717476
  C      -3.223585     -1.184623      0.232513
  C      -2.756956     -1.299814      1.685077
  C      -9.982458     -7.879638      5.892629
  N      -8.541076     -7.807498      5.681364
  C      -7.897925     -6.686512      6.371054
  C      -8.200411     -5.300848      5.800588
  C      -7.759322     -4.861180      4.347707
  C      -8.658102     -5.586938      3.294251
  C      -8.487724     -5.037021      1.879803
  C      -8.739285     -3.509258      1.770236
  C      -9.006144     -2.842455      3.113389
  C      -8.346813     -3.409789      4.316892
  C      -2.494071     -0.437924      7.362404
  N      -2.335014     -1.783544      6.818438
  C      -2.148400     -2.804886      7.851701
  C      -2.135604     -4.215332      7.273556
  C      -3.465730     -4.812617      6.671609
  C      -3.635573     -6.258842      7.227211
  C      -3.710954     -6.347605      8.760638
  C      -4.528157     -5.191975      9.373834
  C      -5.481400     -4.613145      8.330633
  C      -4.749541     -4.045122      7.100331
  H       2.072279     -1.472137      4.171370
  H       2.597846     -0.850612      2.573006
  H       1.686847     -2.369643      2.678042
  H       0.710514      0.369267      3.122156
  H      -0.198810     -1.211518      4.821717
  H      -1.323914     -0.305926      3.789992
  H      -0.425589     -3.225925      3.396693
  H      -1.903548     -2.684343      4.155257
  H      -0.400052     -3.751749      1.007237
  H      -0.052179     -2.024937      1.160685
  H      -0.299684     -2.417445     -1.159534
  H      -1.816488     -3.293571     -0.992389
  H      -2.353892     -1.059278     -1.763662
  H      -1.389430     -0.309871     -0.479944
  H      -3.806410     -0.255658      0.116778
  H      -3.908296     -2.013071     -0.009871
  H      -3.642696     -1.284050      2.334246
  H      -2.145371     -0.409707      1.907549
  H     -10.278991     -7.820583      6.962687
  H     -10.482446     -7.055563      5.362999
  H     -10.368645     -8.820448      5.476595
  H      -8.111337     -8.669093      6.020992
  H      -8.203817     -6.650504      7.442848
  H      -6.815755     -6.868452      6.366857
  H      -7.721318     -4.585181      6.488678
  H      -9.287716     -5.125345      5.892879
  H      -8.489983     -6.669614      3.306607
  H      -9.706781     -5.448571      3.611457
  H      -9.159447     -5.582353      1.199446
  H      -7.461525     -5.239119      1.541783
  H      -9.577399     -3.298349      1.089822
  H      -7.849780     -3.035006      1.334093
  H      -9.991141     -2.388980      3.244445
  H      -8.107779     -1.369103      4.270987
  H      -6.354311     -2.645484      2.975155
  H      -8.866424     -3.184886      5.251508
  H      -3.439676     -0.387202      7.924279
  H      -2.547894      0.290254      6.540650
  H      -1.676070     -0.134139      8.046268
  H      -1.523109     -1.804283      6.195685
  H      -2.963979     -2.690217      8.583576
  H      -1.207019     -2.638581      8.418478
  H      -1.371662     -4.244850      6.479930
  H      -1.756078     -4.875984      8.068208
  H      -2.825249     -6.913890      6.874683
  H      -4.565005     -6.654995      6.789003
  H      -4.160521     -7.316344      9.032209
  H      -2.697971     -6.358597      9.192100
  H      -5.089506     -5.544831     10.252775
  H      -3.853818     -4.399932      9.738941
  H      -6.110329     -3.825780      8.775889
  H      -6.174945     -5.411194      8.017929
  H      -4.516299     -2.987778      7.281387
  H      -5.427518     -4.090376      6.233057
  N      -4.364259     -2.123208      4.742338
  H      -5.294003     -1.985900      5.146270
  H      -4.187725     -1.316973      4.138498
  H      -3.665584     -2.111308      5.516579
  N      -5.498899     -3.042619      2.502024
  N      -7.838091     -2.166690      3.706004
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.942663881266
  N      -2.795259     -3.778542      2.183612
  C      -3.116766     -4.572978      1.009353
  C      -3.317318     -6.033514      1.417776
  N      -3.949870     -6.132238      2.767353
  C      -5.249855     -6.852643      2.779516
  C      -5.993876     -6.501867      4.066719
  N      -6.304720     -5.079095      4.173442
  Mo     -4.392352     -4.021555      3.482952
  N      -3.401962     -4.807337      5.189573
  C      -2.358001     -5.677968      4.633778
  C      -3.011873     -6.746109      3.767432
  H      -1.773386     -6.193386      5.415537
  H      -1.634594     -5.109719      4.023240
  H      -3.592662     -7.410498      4.418811
  H      -2.269797     -7.362194      3.233396
  H      -6.876016     -7.155765      4.129491
  H      -5.341148     -6.820075      4.905897
  H      -5.825300     -6.522377      1.904208
  H      -5.074763     -7.943965      2.699008
  H      -2.308267     -4.566174      0.265339
  H      -4.031106     -4.203868      0.493192
  H      -2.340863     -6.535072      1.453060
  H      -3.939917     -6.567535      0.683582
  C       1.762248     -1.346083      3.125802
  N       0.520412     -0.608262      2.920242
  C      -0.579214     -1.082260      3.762844
  C      -1.203481     -2.421988      3.355586
  C      -1.938606     -2.573361      1.992598
  C      -0.840697     -2.750875      0.900586
  C      -1.212084     -2.479601     -0.567509
  C      -2.016507     -1.189486     -0.730476
  C      -3.220026     -1.196591      0.209538
  C      -2.764299     -1.304670      1.665387
  C      -9.998527     -7.880368      5.886449
  N      -8.553745     -7.818236      5.696163
  C      -7.914356     -6.696342      6.388025
  C      -8.205138     -5.311883      5.810315
  C      -7.757410     -4.870452      4.359572
  C      -8.661361     -5.586881      3.303199
  C      -8.490434     -5.036106      1.888199
  C      -8.726348     -3.504421      1.777595
  C      -8.970341     -2.833032      3.121973
  C      -8.330213     -3.414063      4.333595
  C      -2.470834     -0.439637      7.404475
  N      -2.311880     -1.779349      6.847113
  C      -2.138465     -2.813872      7.868339
  C      -2.132948     -4.217624      7.274322
  C      -3.465144     -4.804778      6.664857
  C      -3.635448     -6.254777      7.212613
  C      -3.707204     -6.350474      8.746550
  C      -4.513728     -5.191991      9.368625
  C      -5.472861     -4.608937      8.333488
  C      -4.746910     -4.038387      7.100976
  H       2.044110     -1.445083      4.196259
  H       2.581077     -0.841472      2.595701
  H       1.673779     -2.361169      2.711380
  H       0.685766      0.379238      3.117584
  H      -0.233590     -1.193852      4.819846
  H      -1.352513     -0.299301      3.771920
  H      -0.440767     -3.217977      3.400214
  H      -1.929847     -2.682137      4.142104
  H      -0.398517     -3.756084      1.012597
  H      -0.054058     -2.027821      1.163141
  H      -0.281595     -2.426496     -1.157484
  H      -1.798959     -3.303718     -1.000816
  H      -2.333912     -1.072180     -1.778682
  H      -1.379930     -0.318804     -0.490059
  H      -3.807196     -0.271526      0.085521
  H      -3.895471     -2.031428     -0.039325
  H      -3.652456     -1.286918      2.311503
  H      -2.155416     -0.411790      1.886065
  H     -10.310994     -7.810735      6.950951
  H     -10.486003     -7.058910      5.341999
  H     -10.382687     -8.823111      5.472764
  H      -8.134758     -8.679887      6.049094
  H      -8.232184     -6.654702      7.455978
  H      -6.832984     -6.880834      6.397480
  H      -7.727711     -4.596084      6.499289
  H      -9.292074     -5.130134      5.895947
  H      -8.493550     -6.671797      3.309575
  H      -9.710380     -5.447098      3.623129
  H      -9.169459     -5.575697      1.210746
  H      -7.466722     -5.250141      1.547488
  H      -9.568567     -3.283955      1.107607
  H      -7.835831     -3.043499      1.327561
  H      -9.940293     -2.345599      3.250926
  H      -8.044142     -1.377127      4.278640
  H      -6.357811     -2.610298      2.913280
  H      -8.859459     -3.189952      5.264829
  H      -3.422837     -0.389196      7.954855
  H      -2.510331      0.297629      6.590334
  H      -1.659703     -0.147991      8.101452
  H      -1.495985     -1.795801      6.229720
  H      -2.957501     -2.701094      8.596479
  H      -1.199483     -2.662223      8.442596
  H      -1.368948     -4.244375      6.481107
  H      -1.757838     -4.887264      8.062808
  H      -2.826518     -6.909201      6.854983
  H      -4.566766     -6.648295      6.775362
  H      -4.165155     -7.316488      9.013016
  H      -2.694058     -6.373380      9.176308
  H      -5.068768     -5.543449     10.252001
  H      -3.833861     -4.402188      9.728410
  H      -6.097875     -3.821998      8.785603
  H      -6.169238     -5.405109      8.022071
  H      -4.512170     -2.981574      7.284985
  H      -5.428256     -4.081527      6.236474
  N      -4.398617     -2.121292      4.716782
  H      -5.330294     -1.989354      5.117442
  H      -4.229957     -1.318531      4.107087
  H      -3.702935     -2.095068      5.494205
  N      -5.511049     -3.051514      2.477907
  N      -7.787537     -2.184904      3.725308
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.944644858879
  N      -2.797241     -3.785005      2.185873
  C      -3.120432     -4.576159      1.010689
  C      -3.325688     -6.036741      1.416449
  N      -3.954500     -6.131893      2.767708
  C      -5.257902     -6.847422      2.782255
  C      -5.999861     -6.500572      4.071269
  N      -6.305931     -5.076658      4.183859
  Mo     -4.404057     -4.022226      3.480243
  N      -3.401945     -4.805815      5.187997
  C      -2.359015     -5.675507      4.629931
  C      -3.014096     -6.745552      3.765479
  H      -1.769608     -6.189282      5.409223
  H      -1.638926     -5.107596      4.015366
  H      -3.592337     -7.411360      4.417516
  H      -2.272454     -7.360204      3.229145
  H      -6.886906     -7.148932      4.126499
  H      -5.351830     -6.827503      4.910323
  H      -5.833889     -6.508744      1.910180
  H      -5.089126     -7.939308      2.694733
  H      -2.312249     -4.569148      0.266695
  H      -4.034679     -4.204802      0.494940
  H      -2.350949     -6.541829      1.448512
  H      -3.953302     -6.568431      0.684839
  C       1.762983     -1.363621      3.136267
  N       0.522824     -0.625168      2.923007
  C      -0.579235     -1.092361      3.766442
  C      -1.204372     -2.431712      3.362923
  C      -1.935848     -2.582907      1.998017
  C      -0.835892     -2.762284      0.908196
  C      -1.202665     -2.487304     -0.560574
  C      -2.004082     -1.195234     -0.722991
  C      -3.210871     -1.202458      0.213668
  C      -2.757337     -1.311173      1.669572
  C      -9.987381     -7.906902      5.845230
  N      -8.541044     -7.837416      5.668773
  C      -7.912892     -6.721306      6.380289
  C      -8.206117     -5.330656      5.819930
  C      -7.755623     -4.868295      4.377719
  C      -8.660858     -5.569408      3.312632
  C      -8.490007     -5.005932      1.902663
  C      -8.719981     -3.472690      1.806238
  C      -8.943916     -2.810497      3.157371
  C      -8.317760     -3.408530      4.371093
  C      -2.504647     -0.424199      7.353714
  N      -2.348091     -1.770973      6.813484
  C      -2.161733     -2.790287      7.847486
  C      -2.140997     -4.201839      7.272198
  C      -3.466398     -4.804453      6.663012
  C      -3.621696     -6.253386      7.218473
  C      -3.689068     -6.339304      8.753609
  C      -4.496738     -5.179563      9.371125
  C      -5.468744     -4.614831      8.337946
  C      -4.754637     -4.047977      7.096924
  H       2.044895     -1.451683      4.207769
  H       2.582945     -0.866834      2.600325
  H       1.672022     -2.383096      2.733350
  H       0.689379      0.363806      3.112019
  H      -0.235122     -1.198759      4.824543
  H      -1.351369     -0.308204      3.769860
  H      -0.442885     -3.228796      3.409553
  H      -1.936663     -2.693035      4.143683
  H      -0.397055     -3.768793      1.020596
  H      -0.048067     -2.041382      1.173988
  H      -0.270555     -2.435225     -1.148034
  H      -1.790292     -3.308941     -0.997364
  H      -2.319304     -1.075543     -1.771705
  H      -1.365988     -0.326551     -0.479575
  H      -3.798712     -0.278223      0.087872
  H      -3.883230     -2.038402     -0.038678
  H      -3.644449     -1.289835      2.317033
  H      -2.146144     -0.419324      1.888801
  H     -10.309847     -7.849856      6.907453
  H     -10.473611     -7.082157      5.304905
  H     -10.363062     -8.847119      5.418389
  H      -8.122834     -8.701499      6.016357
  H      -8.238680     -6.695678      7.446283
  H      -6.829977     -6.899072      6.394984
  H      -7.733933     -4.622299      6.520233
  H      -9.293710     -5.151761      5.902998
  H      -8.490166     -6.654189      3.305877
  H      -9.709543     -5.434044      3.634775
  H      -9.174397     -5.535942      1.223093
  H      -7.468708     -5.223837      1.557372
  H      -9.571680     -3.244179      1.151262
  H      -7.834986     -3.014810      1.343014
  H      -9.900566     -2.299137      3.292356
  H      -8.013562     -1.379943      4.345090
  H      -6.356040     -2.565341      2.864535
  H      -8.854281     -3.192457      5.299796
  H      -3.452361     -0.365951      7.910900
  H      -2.550501      0.301713      6.529661
  H      -1.688521     -0.122032      8.040446
  H      -1.538064     -1.793327      6.188678
  H      -2.981093     -2.676487      8.575217
  H      -1.223720     -2.621494      8.418742
  H      -1.374623     -4.232734      6.481561
  H      -1.763161     -4.858902      8.070458
  H      -2.806950     -6.901875      6.864114
  H      -4.549503     -6.659061      6.785997
  H      -4.145349     -7.304430      9.026552
  H      -2.674917     -6.358101      9.181564
  H      -5.040848     -5.524881     10.263749
  H      -3.819265     -4.380833      9.715235
  H      -6.098348     -3.830055      8.787564
  H      -6.159099     -5.420182      8.037466
  H      -4.530227     -2.987161      7.270367
  H      -5.438593     -4.107221      6.235424
  N      -4.414206     -2.128161      4.714608
  H      -5.346944     -1.998782      5.114763
  H      -4.246950     -1.325032      4.104569
  H      -3.719997     -2.100699      5.493558
  N      -5.514243     -3.051691      2.472177
  N      -7.748596     -2.188654      3.769017
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.946102363219
  N      -2.787198     -3.790874      2.188230
  C      -3.110958     -4.581532      1.012775
  C      -3.319237     -6.042270      1.416754
  N      -3.945048     -6.135414      2.769814
  C      -5.248289     -6.851446      2.790162
  C      -5.987575     -6.502794      4.080416
  N      -6.296633     -5.078540      4.187146
  Mo     -4.407111     -4.025312      3.470985
  N      -3.396783     -4.799162      5.181725
  C      -2.351310     -5.668302      4.629166
  C      -3.003021     -6.744225      3.769066
  H      -1.759507     -6.175083      5.411223
  H      -1.633971     -5.101962      4.010268
  H      -3.579719     -7.410188      4.422655
  H      -2.259852     -7.357969      3.234002
  H      -6.874645     -7.150633      4.136492
  H      -5.339351     -6.828193      4.920025
  H      -5.827168     -6.512733      1.920050
  H      -5.080145     -7.943501      2.702673
  H      -2.302950     -4.573756      0.268557
  H      -4.025344     -4.209510      0.497078
  H      -2.345901     -6.550420      1.446100
  H      -3.950742     -6.572096      0.687285
  C       1.759507     -1.342571      3.151118
  N       0.515321     -0.613225      2.930504
  C      -0.587468     -1.084769      3.769905
  C      -1.203940     -2.427777      3.367539
  C      -1.929828     -2.586985      2.000305
  C      -0.830026     -2.766179      0.910360
  C      -1.200452     -2.497720     -0.559174
  C      -2.008888     -1.210502     -0.726177
  C      -3.215118     -1.219266      0.211762
  C      -2.755949     -1.318064      1.666009
  C      -9.986700     -7.913995      5.837705
  N      -8.540467     -7.849654      5.657169
  C      -7.906440     -6.739722      6.374313
  C      -8.195860     -5.343150      5.825784
  C      -7.747424     -4.868489      4.387731
  C      -8.655821     -5.563252      3.320607
  C      -8.494445     -4.991076      1.914099
  C      -8.734911     -3.459697      1.831603
  C      -8.934513     -2.802533      3.187303
  C      -8.307553     -3.406992      4.400768
  C      -2.476686     -0.427251      7.351146
  N      -2.335150     -1.774785      6.809351
  C      -2.160210     -2.795046      7.844586
  C      -2.143881     -4.209225      7.275017
  C      -3.471112     -4.801541      6.654778
  C      -3.642742     -6.250963      7.204011
  C      -3.721095     -6.341234      8.738800
  C      -4.513031     -5.170640      9.355707
  C      -5.479402     -4.596946      8.321634
  C      -4.756715     -4.036555      7.082204
  H       2.039001     -1.423124      4.223982
  H       2.577933     -0.843654      2.614681
  H       1.676360     -2.365136      2.754371
  H       0.673391      0.377439      3.116780
  H      -0.245993     -1.186100      4.829548
  H      -1.363908     -0.304844      3.768480
  H      -0.438082     -3.220460      3.419322
  H      -1.940020     -2.690459      4.143789
  H      -0.388263     -3.771108      1.025982
  H      -0.044242     -2.041812      1.172746
  H      -0.269551     -2.443528     -1.148171
  H      -1.784544     -3.323865     -0.991969
  H      -2.326121     -1.096746     -1.774989
  H      -1.374396     -0.338196     -0.486860
  H      -3.809115     -0.299566      0.081413
  H      -3.883968     -2.060595     -0.033070
  H      -3.641033     -1.295440      2.315786
  H      -2.147768     -0.422471      1.877895
  H     -10.305271     -7.862077      6.901420
  H     -10.472068     -7.083929      5.304527
  H     -10.367088     -8.850580      5.406589
  H      -8.125669     -8.718090      5.998175
  H      -8.230674     -6.720960      7.440679
  H      -6.823852     -6.920303      6.385624
  H      -7.720505     -4.641854      6.532223
  H      -9.282625     -5.160184      5.911604
  H      -8.479303     -6.646453      3.305899
  H      -9.703054     -5.433941      3.648530
  H      -9.184472     -5.517672      1.237289
  H      -7.476233     -5.205567      1.558513
  H      -9.607563     -3.237301      1.201877
  H      -7.867192     -2.994072      1.342524
  H      -9.884335     -2.282787      3.337326
  H      -7.981360     -1.370550      4.376160
  H      -6.348342     -2.544458      2.796851
  H      -8.844555     -3.198306      5.329718
  H      -3.425107     -0.358847      7.906537
  H      -2.511677      0.300609      6.528241
  H      -1.658947     -0.135828      8.040790
  H      -1.524631     -1.805461      6.184828
  H      -2.981908     -2.676249      8.568696
  H      -1.224132     -2.629466      8.420459
  H      -1.370303     -4.250689      6.492096
  H      -1.779406     -4.865320      8.080312
  H      -2.831431     -6.905519      6.853132
  H      -4.570838     -6.647658      6.763878
  H      -4.196145     -7.299351      9.004938
  H      -2.710248     -6.379209      9.173246
  H      -5.059410     -5.506987     10.250496
  H      -3.825385     -4.379379      9.696234
  H      -6.102367     -3.806288      8.770191
  H      -6.177031     -5.395698      8.019705
  H      -4.526336     -2.977138      7.253218
  H      -5.437204     -4.093516      6.217926
  N      -4.435761     -2.129428      4.693592
  H      -5.372084     -2.006476      5.087378
  H      -4.269419     -1.328136      4.081032
  H      -3.744903     -2.094258      5.475638
  N      -5.510344     -3.064851      2.454294
  N      -7.733050     -2.181915      3.798137
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.947269859023
  N      -2.782342     -3.800259      2.192729
  C      -3.105393     -4.587217      1.015300
  C      -3.317728     -6.048564      1.416295
  N      -3.942909     -6.141579      2.769517
  C      -5.247281     -6.854922      2.786654
  C      -5.989176     -6.510653      4.075111
  N      -6.293143     -5.085341      4.190331
  Mo     -4.416683     -4.033973      3.466369
  N      -3.391619     -4.798666      5.177060
  C      -2.348067     -5.668583      4.625701
  C      -3.001047     -6.748231      3.770126
  H      -1.752712     -6.171010      5.408056
  H      -1.634633     -5.103905      4.001020
  H      -3.577856     -7.413166      4.424869
  H      -2.257884     -7.362657      3.235630
  H      -6.879463     -7.154185      4.118886
  H      -5.348448     -6.846565      4.915956
  H      -5.825036     -6.509569      1.918094
  H      -5.082250     -7.946926      2.693040
  H      -2.296371     -4.578901      0.272032
  H      -4.018994     -4.213416      0.498621
  H      -2.346206     -6.560665      1.444326
  H      -3.952244     -6.574976      0.687062
  C       1.755607     -1.344110      3.162216
  N       0.509730     -0.618962      2.938076
  C      -0.593676     -1.090501      3.777556
  C      -1.205870     -2.435597      3.375854
  C      -1.926448     -2.595839      2.006538
  C      -0.823869     -2.773217      0.919189
  C      -1.189793     -2.501861     -0.551449
  C      -1.999865     -1.216013     -0.719763
  C      -3.208209     -1.227936      0.214850
  C      -2.749657     -1.325052      1.669609
  C     -10.022306     -7.894133      5.818659
  N      -8.573077     -7.848689      5.655364
  C      -7.934550     -6.745414      6.378972
  C      -8.204575     -5.345399      5.826799
  C      -7.743409     -4.868584      4.391550
  C      -8.650760     -5.553129      3.317966
  C      -8.486813     -4.973300      1.915674
  C      -8.737225     -3.444024      1.842489
  C      -8.913003     -2.789802      3.201179
  C      -8.291811     -3.402364      4.413031
  C      -2.520506     -0.407034      7.339584
  N      -2.388571     -1.754936      6.795325
  C      -2.176529     -2.770692      7.827897
  C      -2.142268     -4.186717      7.262986
  C      -3.463115     -4.801804      6.651056
  C      -3.605718     -6.253058      7.201989
  C      -3.668690     -6.345144      8.737683
  C      -4.461000     -5.180275      9.363103
  C      -5.452162     -4.623545      8.343232
  C      -4.756881     -4.057504      7.090433
  H       2.036908     -1.416559      4.235566
  H       2.572696     -0.847757      2.620735
  H       1.673423     -2.369846      2.773131
  H       0.664705      0.373060      3.120831
  H      -0.253070     -1.188174      4.837814
  H      -1.371781     -0.312201      3.773461
  H      -0.438017     -3.225992      3.430074
  H      -1.945833     -2.701106      4.148051
  H      -0.383136     -3.778567      1.034301
  H      -0.038487     -2.049885      1.185343
  H      -0.257081     -2.444859     -1.137008
  H      -1.770858     -3.328116     -0.988255
  H      -2.314076     -1.101140     -1.769744
  H      -1.367446     -0.343082     -0.476740
  H      -3.804669     -0.310176      0.081967
  H      -3.874142     -2.070943     -0.029822
  H      -3.633659     -1.297802      2.320458
  H      -2.139467     -0.430410      1.879106
  H     -10.352668     -7.835657      6.878597
  H     -10.490701     -7.059095      5.278078
  H     -10.409463     -8.826728      5.385288
  H      -8.174652     -8.722503      6.002281
  H      -8.271381     -6.723580      7.441502
  H      -6.854112     -6.936323      6.403183
  H      -7.730753     -4.650302      6.539057
  H      -9.290169     -5.152325      5.904153
  H      -8.472849     -6.635045      3.297967
  H      -9.698377     -5.426411      3.643346
  H      -9.176582     -5.496620      1.235921
  H      -7.468862     -5.184350      1.558869
  H      -9.628881     -3.228971      1.235965
  H      -7.888095     -2.971409      1.329207
  H      -9.851073     -2.252488      3.361319
  H      -7.958849     -1.376775      4.383626
  H      -6.349150     -2.531025      2.728477
  H      -8.831626     -3.194840      5.339428
  H      -3.452710     -0.340339      7.921785
  H      -2.580485      0.320149      6.517386
  H      -1.684849     -0.112306      8.006132
  H      -1.596087     -1.781410      6.148406
  H      -2.988111     -2.665837      8.565791
  H      -1.234131     -2.585623      8.387960
  H      -1.373202     -4.219697      6.474836
  H      -1.763021     -4.833587      8.068995
  H      -2.786516     -6.893777      6.843969
  H      -4.530697     -6.665674      6.770603
  H      -4.137151     -7.305717      9.007282
  H      -2.653507     -6.378733      9.162665
  H      -4.985976     -5.517233     10.270459
  H      -3.775630     -4.379529      9.685018
  H      -6.079924     -3.840866      8.798723
  H      -6.142027     -5.433475      8.054818
  H      -4.543010     -2.993317      7.252136
  H      -5.447290     -4.132229      6.235343
  N      -4.458658     -2.141733      4.686806
  H      -5.397919     -2.027347      5.076732
  H      -4.295724     -1.339019      4.074950
  H      -3.768904     -2.103266      5.468888
  N      -5.512643     -3.081406      2.441804
  N      -7.703098     -2.182990      3.811902
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.948318705678
  N      -2.775729     -3.809063      2.198981
  C      -3.098036     -4.595640      1.021278
  C      -3.314840     -6.056940      1.422833
  N      -3.939429     -6.148889      2.776258
  C      -5.242771     -6.864421      2.795155
  C      -5.985845     -6.517735      4.082172
  N      -6.286578     -5.091951      4.194110
  Mo     -4.423137     -4.041276      3.464557
  N      -3.389535     -4.794264      5.175315
  C      -2.344790     -5.664741      4.629155
  C      -2.996275     -6.749756      3.778764
  H      -1.747192     -6.160896      5.413407
  H      -1.635023     -5.101008      3.999688
  H      -3.572168     -7.413812      4.435071
  H      -2.251772     -7.364278      3.245917
  H      -6.877387     -7.160039      4.124777
  H      -5.348176     -6.853458      4.925348
  H      -5.821956     -6.520913      1.926639
  H      -5.076753     -7.956348      2.703027
  H      -2.287699     -4.589953      0.279250
  H      -4.010144     -4.221038      0.502193
  H      -2.345529     -6.573529      1.450305
  H      -3.952146     -6.580396      0.693969
  C       1.752339     -1.338076      3.165660
  N       0.503790     -0.617625      2.942540
  C      -0.597877     -1.091889      3.782861
  C      -1.206374     -2.438996      3.381194
  C      -1.924916     -2.602132      2.011390
  C      -0.821044     -2.776598      0.924895
  C      -1.187045     -2.507029     -0.546406
  C      -2.002715     -1.225013     -0.717389
  C      -3.210062     -1.239349      0.217914
  C      -2.747975     -1.331604      1.672272
  C     -10.000247     -7.914847      5.789466
  N      -8.551570     -7.864459      5.621897
  C      -7.912797     -6.772775      6.362231
  C      -8.187628     -5.364573      5.832715
  C      -7.733261     -4.868832      4.401198
  C      -8.645202     -5.536531      3.322557
  C      -8.488456     -4.934221      1.929133
  C      -8.757711     -3.407692      1.880257
  C      -8.899979     -2.768367      3.249101
  C      -8.269185     -3.399157      4.444014
  C      -2.499408     -0.401683      7.289342
  N      -2.382735     -1.758996      6.765354
  C      -2.188017     -2.760813      7.814780
  C      -2.154565     -4.184547      7.270880
  C      -3.471546     -4.797328      6.649566
  C      -3.623379     -6.247300      7.200961
  C      -3.699848     -6.341188      8.736075
  C      -4.481662     -5.167619      9.356474
  C      -5.467300     -4.607618      8.333207
  C      -4.765773     -4.049132      7.080143
  H       2.037117     -1.406238      4.238455
  H       2.566524     -0.841404      2.620053
  H       1.671611     -2.365311      2.780063
  H       0.654978      0.375047      3.124916
  H      -0.256427     -1.188333      4.842908
  H      -1.377865     -0.315464      3.779203
  H      -0.435918     -3.226559      3.436993
  H      -1.946482     -2.705386      4.152896
  H      -0.378059     -3.780987      1.039952
  H      -0.037276     -2.051690      1.191310
  H      -0.254046     -2.446059     -1.131107
  H      -1.763812     -3.336337     -0.983269
  H      -2.316488     -1.112660     -1.767880
  H      -1.374125     -0.349016     -0.474897
  H      -3.809418     -0.323604      0.083078
  H      -3.874955     -2.084601     -0.021712
  H      -3.629760     -1.299589      2.325867
  H      -2.135752     -0.437368      1.877075
  H     -10.326467     -7.874186      6.851675
  H     -10.471634     -7.071445      5.264661
  H     -10.388175     -8.840477      5.342327
  H      -8.151397     -8.743862      5.952192
  H      -8.246145     -6.769047      7.426229
  H      -6.831818     -6.961978      6.379286
  H      -7.710891     -4.680727      6.553862
  H      -9.272821     -5.173843      5.918051
  H      -8.465367     -6.617318      3.286652
  H      -9.691788     -5.417230      3.653336
  H      -9.176887     -5.451890      1.243596
  H      -7.470366     -5.130641      1.565192
  H      -9.672951     -3.199656      1.306436
  H      -7.934306     -2.917740      1.341303
  H      -9.826757     -2.218880      3.432363
  H      -7.933106     -1.377202      4.423051
  H      -6.347796     -2.528172      2.671125
  H      -8.796616     -3.194890      5.377840
  H      -3.434729     -0.313904      7.863903
  H      -2.542905      0.314909      6.456894
  H      -1.664219     -0.110054      7.958040
  H      -1.586150     -1.805215      6.124462
  H      -3.007501     -2.642584      8.542292
  H      -1.250947     -2.571127      8.382535
  H      -1.374260     -4.233952      6.494484
  H      -1.791850     -4.822347      8.091621
  H      -2.803915     -6.890904      6.849612
  H      -4.546382     -6.656434      6.762070
  H      -4.184579     -7.295274      9.000148
  H      -2.688696     -6.389868      9.169466
  H      -5.008292     -5.495622     10.266115
  H      -3.788874     -4.371222      9.673024
  H      -6.092051     -3.820449      8.784732
  H      -6.160876     -5.414692      8.044817
  H      -4.550769     -2.984210      7.236182
  H      -5.452352     -4.127701      6.222125
  N      -4.482322     -2.149832      4.681354
  H      -5.426538     -2.044579      5.061413
  H      -4.319955     -1.345126      4.072103
  H      -3.798185     -2.108541      5.467235
  N      -5.514182     -3.099714      2.429646
  N      -7.674982     -2.182009      3.849544
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.949330289583
  N      -2.764840     -3.818701      2.201282
  C      -3.088841     -4.605324      1.024047
  C      -3.313213     -6.065193      1.426873
  N      -3.935781     -6.155445      2.781331
  C      -5.238245     -6.872392      2.804018
  C      -5.980228     -6.521504      4.090328
  N      -6.276165     -5.095449      4.198554
  Mo     -4.425214     -4.046694      3.460359
  N      -3.382904     -4.786525      5.170004
  C      -2.337973     -5.659122      4.627737
  C      -2.989714     -6.750092      3.784675
  H      -1.737248     -6.148304      5.413719
  H      -1.633076     -5.097188      3.991505
  H      -3.563738     -7.412300      4.444289
  H      -2.245334     -7.365646      3.252615
  H      -6.873939     -7.161522      4.133824
  H      -5.343964     -6.857359      4.934798
  H      -5.819899     -6.531713      1.935881
  H      -5.071792     -7.964420      2.714844
  H      -2.277382     -4.605341      0.282892
  H      -3.998523     -4.228186      0.502609
  H      -2.347500     -6.588690      1.452295
  H      -3.955341     -6.583797      0.698789
  C       1.756574     -1.336039      3.161571
  N       0.506111     -0.617983      2.942567
  C      -0.593190     -1.097158      3.783008
  C      -1.199876     -2.445214      3.379802
  C      -1.918925     -2.609941      2.010885
  C      -0.816769     -2.783135      0.922278
  C      -1.188219     -2.518365     -0.548565
  C      -2.009369     -1.240007     -0.721751
  C      -3.212336     -1.252872      0.218830
  C      -2.741819     -1.339306      1.671162
  C     -10.009271     -7.910488      5.768165
  N      -8.559903     -7.867503      5.604320
  C      -7.916468     -6.785161      6.354399
  C      -8.181417     -5.371197      5.833800
  C      -7.721869     -4.866619      4.406758
  C      -8.627899     -5.526657      3.320603
  C      -8.472140     -4.904315      1.936000
  C      -8.778704     -3.384656      1.906870
  C      -8.896639     -2.757195      3.283152
  C      -8.252804     -3.396235      4.464423
  C      -2.521006     -0.389301      7.301431
  N      -2.414125     -1.745493      6.772157
  C      -2.204763     -2.748240      7.817736
  C      -2.160676     -4.171913      7.274141
  C      -3.470938     -4.791571      6.645336
  C      -3.616590     -6.243477      7.192731
  C      -3.696408     -6.343641      8.727514
  C      -4.473627     -5.168795      9.350469
  C      -5.465559     -4.612694      8.331362
  C      -4.771052     -4.053395      7.074412
  H       2.044370     -1.405707      4.233363
  H       2.568348     -0.836917      2.614874
  H       1.676807     -2.362628      2.774265
  H       0.654451      0.374009      3.130234
  H      -0.249252     -1.195385      4.842046
  H      -1.374428     -0.322011      3.783187
  H      -0.427360     -3.230736      3.436437
  H      -1.938761     -2.710920      4.153286
  H      -0.371445     -3.786579      1.037093
  H      -0.033517     -2.056424      1.184911
  H      -0.257112     -2.455298     -1.136184
  H      -1.762761     -3.351493     -0.980908
  H      -2.326180     -1.132352     -1.771603
  H      -1.383107     -0.360990     -0.484243
  H      -3.813172     -0.338007      0.083379
  H      -3.879341     -2.099178     -0.011551
  H      -3.619359     -1.300919      2.330023
  H      -2.125668     -0.446135      1.868812
  H     -10.337163     -7.876193      6.830055
  H     -10.474296     -7.059789      5.249574
  H     -10.402425     -8.829954      5.312840
  H      -8.166369     -8.752471      5.927694
  H      -8.253608     -6.786607      7.417131
  H      -6.836943     -6.981635      6.373967
  H      -7.703369     -4.696113      6.562017
  H      -9.265870     -5.175638      5.917933
  H      -8.439253     -6.605972      3.273987
  H      -9.676943     -5.419813      3.649269
  H      -9.146622     -5.425317      1.239059
  H      -7.447805     -5.074318      1.575609
  H      -9.717545     -3.197969      1.364527
  H      -7.988128     -2.867655      1.343245
  H      -9.818961     -2.206229      3.485563
  H      -7.915894     -1.369962      4.456422
  H      -6.342480     -2.536347      2.606902
  H      -8.769587     -3.192915      5.404995
  H      -3.447402     -0.301619      7.889997
  H      -2.574970      0.330076      6.472205
  H      -1.675644     -0.101980      7.959122
  H      -1.625861     -1.790693      6.120943
  H      -3.021385     -2.639616      8.550138
  H      -1.266840     -2.549686      8.381120
  H      -1.374072     -4.219679      6.504249
  H      -1.801800     -4.806030      8.099555
  H      -2.793440     -6.882054      6.841039
  H      -4.536861     -6.655306      6.750305
  H      -4.187648     -7.295760      8.986593
  H      -2.686460     -6.399994      9.162861
  H      -4.993108     -5.493792     10.265242
  H      -3.778272     -4.371298      9.658552
  H      -6.091360     -3.827154      8.784264
  H      -6.157634     -5.422693      8.046468
  H      -4.565781     -2.985778      7.224232
  H      -5.457750     -4.142556      6.217636
  N      -4.499121     -2.149705      4.663526
  H      -5.447430     -2.054415      5.035125
  H      -4.340596     -1.345288      4.053313
  H      -3.815771     -2.101304      5.449075
  N      -5.511776     -3.119362      2.411056
  N      -7.663741     -2.173801      3.871696
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.950276556115
  N      -2.753820     -3.826434      2.209306
  C      -3.073676     -4.610616      1.029500
  C      -3.302953     -6.070609      1.428747
  N      -3.928616     -6.164471      2.781702
  C      -5.229853     -6.883064      2.799193
  C      -5.975121     -6.536552      4.084499
  N      -6.266067     -5.110459      4.198784
  Mo     -4.427890     -4.059105      3.460187
  N      -3.377888     -4.789410      5.167646
  C      -2.332043     -5.662356      4.626993
  C      -2.982753     -6.756529      3.786755
  H      -1.728467     -6.147332      5.413302
  H      -1.631825     -5.099815      3.986641
  H      -3.556883     -7.418126      4.446775
  H      -2.237591     -7.372259      3.255916
  H      -6.871141     -7.173853      4.120409
  H      -5.343357     -6.879805      4.929936
  H      -5.810803     -6.539916      1.931330
  H      -5.062516     -7.974640      2.707052
  H      -2.258642     -4.612381      0.291902
  H      -3.980317     -4.231932      0.503971
  H      -2.339405     -6.597951      1.454077
  H      -3.945607     -6.584097      0.697402
  C       1.756275     -1.325167      3.171183
  N       0.502528     -0.611663      2.956313
  C      -0.593451     -1.098804      3.796930
  C      -1.195889     -2.448174      3.390094
  C      -1.915379     -2.612728      2.021404
  C      -0.813256     -2.777579      0.931127
  C      -1.189109     -2.513543     -0.538614
  C      -2.018794     -1.240318     -0.709687
  C      -3.218487     -1.258839      0.234802
  C      -2.741676     -1.343825      1.685291
  C     -10.035767     -7.901372      5.759955
  N      -8.584929     -7.873750      5.606084
  C      -7.934939     -6.796221      6.357164
  C      -8.180817     -5.379926      5.832281
  C      -7.710995     -4.873769      4.408409
  C      -8.613847     -5.519998      3.312612
  C      -8.455079     -4.875081      1.938425
  C      -8.797913     -3.362763      1.930560
  C      -8.888840     -2.748719      3.315208
  C      -8.231409     -3.400585      4.480708
  C      -2.519251     -0.384189      7.240981
  N      -2.422405     -1.749222      6.732850
  C      -2.210432     -2.735688      7.793541
  C      -2.161802     -4.166765      7.270701
  C      -3.468309     -4.793251      6.643552
  C      -3.609841     -6.244400      7.194772
  C      -3.691521     -6.341964      8.729993
  C      -4.464848     -5.163295      9.350379
  C      -5.460564     -4.613247      8.332037
  C      -4.771306     -4.059291      7.069541
  H       2.047553     -1.395203      4.241852
  H       2.564533     -0.822350      2.622814
  H       1.679142     -2.351376      2.782566
  H       0.646786      0.380229      3.148027
  H      -0.247402     -1.200055      4.855056
  H      -1.377575     -0.326535      3.801296
  H      -0.419672     -3.230182      3.445244
  H      -1.932584     -2.717779      4.164699
  H      -0.362596     -3.778993      1.042618
  H      -0.033182     -2.047420      1.193586
  H      -0.259484     -2.443626     -1.127995
  H      -1.758802     -3.350422     -0.970003
  H      -2.338109     -1.134426     -1.758770
  H      -1.397456     -0.357374     -0.473635
  H      -3.823251     -0.346111      0.102016
  H      -3.883628     -2.107676      0.007939
  H      -3.615181     -1.303871      2.349112
  H      -2.123940     -0.450866      1.879882
  H     -10.370471     -7.860512      6.819329
  H     -10.488242     -7.047485      5.235786
  H     -10.435561     -8.817955      5.304621
  H      -8.202995     -8.762145      5.933892
  H      -8.279936     -6.790729      7.417228
  H      -6.858147     -7.005001      6.386105
  H      -7.700752     -4.710163      6.563991
  H      -9.263828     -5.173887      5.911083
  H      -8.420801     -6.598372      3.252232
  H      -9.665479     -5.422466      3.637770
  H      -9.112028     -5.397577      1.226030
  H      -7.423134     -5.017377      1.586737
  H      -9.757554     -3.196134      1.419539
  H      -8.040905     -2.819166      1.345187
  H      -9.804558     -2.193294      3.535986
  H      -7.884172     -1.373897      4.488565
  H      -6.339528     -2.556955      2.548630
  H      -8.735335     -3.198709      5.429569
  H      -3.441689     -0.282225      7.833326
  H      -2.573912      0.322386      6.401019
  H      -1.668371     -0.091969      7.889314
  H      -1.637364     -1.808607      6.078844
  H      -3.027955     -2.619722      8.523899
  H      -1.273586     -2.525499      8.354351
  H      -1.370400     -4.225455      6.506618
  H      -1.808286     -4.789259      8.107301
  H      -2.784580     -6.881437      6.845442
  H      -4.528749     -6.659692      6.752540
  H      -4.188238     -7.291097      8.989369
  H      -2.682532     -6.402897      9.166855
  H      -4.979451     -5.482315     10.269906
  H      -3.767361     -4.364204      9.649426
  H      -6.086390     -3.826473      8.782850
  H      -6.152268     -5.426072      8.052977
  H      -4.572122     -2.989269      7.210213
  H      -5.458603     -4.159405      6.214637
  N      -4.526009     -2.162213      4.658683
  H      -5.482074     -2.080974      5.013298
  H      -4.368934     -1.354419      4.052732
  H      -3.852290     -2.109021      5.451662
  N      -5.510949     -3.146612      2.394683
  N      -7.646334     -2.173370      3.890208
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.951233634351
  N      -2.747153     -3.838817      2.209781
  C      -3.062304     -4.626502      1.031815
  C      -3.295859     -6.084700      1.435677
  N      -3.922891     -6.174431      2.788495
  C      -5.222280     -6.896117      2.806815
  C      -5.970211     -6.547955      4.090050
  N      -6.256918     -5.120986      4.201186
  Mo     -4.430878     -4.069788      3.457921
  N      -3.373257     -4.783211      5.167520
  C      -2.326146     -5.657066      4.629935
  C      -2.975519     -6.758018      3.797159
  H      -1.719382     -6.135743      5.417752
  H      -1.630756     -5.095586      3.983960
  H      -3.548245     -7.416518      4.461559
  H      -2.229392     -7.375754      3.270119
  H      -6.868050     -7.182522      4.123293
  H      -5.342666     -6.893076      4.938477
  H      -5.803416     -6.555927      1.937724
  H      -5.053089     -7.987631      2.717845
  H      -2.243541     -4.633861      0.298144
  H      -3.966032     -4.249110      0.500160
  H      -2.334064     -6.614974      1.462584
  H      -3.939567     -6.597550      0.704730
  C       1.756330     -1.328213      3.163146
  N       0.501485     -0.615569      2.950730
  C      -0.592052     -1.105474      3.793713
  C      -1.192636     -2.456187      3.387564
  C      -1.913695     -2.622232      2.020114
  C      -0.812053     -2.783004      0.928425
  C      -1.191808     -2.521413     -0.540708
  C      -2.026701     -1.251387     -0.711158
  C      -3.223367     -1.271655      0.237263
  C      -2.741425     -1.354614      1.686006
  C     -10.049116     -7.896332      5.729465
  N      -8.597602     -7.878200      5.581080
  C      -7.941717     -6.812713      6.343425
  C      -8.174450     -5.390128      5.830473
  C      -7.699477     -4.874208      4.411999
  C      -8.607478     -5.499683      3.308307
  C      -8.447373     -4.831707      1.944975
  C      -8.817626     -3.325914      1.959283
  C      -8.871475     -2.723974      3.351945
  C      -8.199324     -3.394746      4.498319
  C      -2.550212     -0.364957      7.249357
  N      -2.456969     -1.730131      6.739759
  C      -2.228290     -2.716655      7.796779
  C      -2.168023     -4.147218      7.272362
  C      -3.465999     -4.787321      6.644306
  C      -3.590424     -6.240595      7.195209
  C      -3.672946     -6.339407      8.730688
  C      -4.453660     -5.165748      9.351097
  C      -5.457855     -4.628108      8.334823
  C      -4.778343     -4.070042      7.068751
  H       2.050748     -1.396805      4.232919
  H       2.562725     -0.825587      2.611795
  H       1.678490     -2.354744      2.775585
  H       0.645511      0.376202      3.144364
  H      -0.243943     -1.206988      4.851117
  H      -1.377731     -0.334672      3.799761
  H      -0.414873     -3.236638      3.442833
  H      -1.928056     -2.727270      4.163826
  H      -0.357621     -3.782766      1.038853
  H      -0.034193     -2.049951      1.189582
  H      -0.263733     -2.447873     -1.132198
  H      -1.758978     -3.361099     -0.969855
  H      -2.349100     -1.148283     -1.759571
  H      -1.407882     -0.365614     -0.478694
  H      -3.829877     -0.359869      0.106263
  H      -3.887089     -2.122091      0.012905
  H      -3.610426     -1.310825      2.355040
  H      -2.120506     -0.462616      1.876310
  H     -10.387628     -7.862064      6.787785
  H     -10.493081     -7.034864      5.210537
  H     -10.453962     -8.805932      5.264879
  H      -8.223154     -8.772194      5.902040
  H      -8.289421     -6.812591      7.402651
  H      -6.866605     -7.030926      6.373934
  H      -7.689493     -4.731530      6.568308
  H      -9.255649     -5.175429      5.910026
  H      -8.416455     -6.577277      3.229572
  H      -9.659585     -5.406736      3.634106
  H      -9.089018     -5.352179      1.217427
  H      -7.409218     -4.949936      1.602168
  H      -9.796533     -3.172942      1.481997
  H      -8.092702     -2.762359      1.351923
  H      -9.774592     -2.156251      3.592377
  H      -7.828312     -1.377391      4.516113
  H      -6.339606     -2.579276      2.487725
  H      -8.682053     -3.190815      5.458095
  H      -3.464189     -0.263631      7.854509
  H      -2.617782      0.341324      6.410118
  H      -1.690592     -0.071533      7.885543
  H      -1.680159     -1.786780      6.076214
  H      -3.042564     -2.609712      8.532240
  H      -1.290179     -2.498585      8.352302
  H      -1.374712     -4.199969      6.509615
  H      -1.810858     -4.766223      8.110007
  H      -2.757406     -6.867741      6.846517
  H      -4.504259     -6.666525      6.752590
  H      -4.166288     -7.290841      8.988001
  H      -2.664550     -6.396412      9.169429
  H      -4.961022     -5.486224     10.274058
  H      -3.761841     -4.359377      9.643830
  H      -6.090768     -3.847154      8.785878
  H      -6.141466     -5.448981      8.058974
  H      -4.594921     -2.996467      7.204170
  H      -5.464866     -4.184816      6.215117
  N      -4.550099     -2.168104      4.642425
  H      -5.512258     -2.100593      4.983652
  H      -4.399697     -1.359914      4.035268
  H      -3.882693     -2.104285      5.439957
  N      -5.512334     -3.177169      2.372006
  N      -7.611004     -2.170247      3.904238
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.952141998761
  N      -2.743078     -3.845875      2.213392
  C      -3.055694     -4.634193      1.036220
  C      -3.297235     -6.090977      1.441379
  N      -3.924048     -6.177243      2.794621
  C      -5.223448     -6.898823      2.813772
  C      -5.972290     -6.551359      4.096623
  N      -6.250655     -5.123098      4.210054
  Mo     -4.433639     -4.074306      3.460873
  N      -3.369671     -4.777952      5.170280
  C      -2.323721     -5.653372      4.631744
  C      -2.975460     -6.757436      3.804399
  H      -1.713972     -6.129249      5.418883
  H      -1.632232     -5.093038      3.981035
  H      -3.547715     -7.412700      4.472473
  H      -2.230648     -7.377987      3.278947
  H      -6.875617     -7.178759      4.123448
  H      -5.351325     -6.904927      4.946736
  H      -5.804322     -6.557439      1.944951
  H      -5.055450     -7.990517      2.724530
  H      -2.233418     -4.647078      0.306304
  H      -3.955879     -4.254404      0.499766
  H      -2.338528     -6.626830      1.467468
  H      -3.944454     -6.600163      0.711000
  C       1.761353     -1.337493      3.163721
  N       0.506936     -0.622279      2.955573
  C      -0.585307     -1.114875      3.798723
  C      -1.186790     -2.464215      3.389973
  C      -1.911405     -2.627900      2.023840
  C      -0.813395     -2.785406      0.927962
  C      -1.201428     -2.525574     -0.539445
  C      -2.039221     -1.257026     -0.706641
  C      -3.230518     -1.276868      0.248919
  C      -2.739754     -1.359849      1.694231
  C     -10.048885     -7.898166      5.690913
  N      -8.596277     -7.880051      5.555199
  C      -7.945899     -6.822303      6.332189
  C      -8.173390     -5.395638      5.830409
  C      -7.691492     -4.870867      4.418872
  C      -8.593538     -5.488949      3.306694
  C      -8.429406     -4.803783      1.952911
  C      -8.843531     -3.310608      1.980721
  C      -8.872045     -2.711646      3.376220
  C      -8.183001     -3.388509      4.511594
  C      -2.562300     -0.354572      7.229769
  N      -2.474195     -1.723415      6.729148
  C      -2.236293     -2.702807      7.790653
  C      -2.169507     -4.136562      7.275038
  C      -3.462735     -4.783679      6.647350
  C      -3.579298     -6.238076      7.198520
  C      -3.661556     -6.335485      8.734469
  C      -4.442390     -5.162041      9.354607
  C      -5.452508     -4.631012      8.340919
  C      -4.779332     -4.074050      7.070889
  H       2.057811     -1.409042      4.232666
  H       2.567322     -0.834668      2.611800
  H       1.681130     -2.362900      2.773717
  H       0.652794      0.368218      3.154049
  H      -0.235630     -1.220242      4.855187
  H      -1.371045     -0.344091      3.807993
  H      -0.409276     -3.245091      3.442703
  H      -1.920639     -2.737289      4.167268
  H      -0.356034     -3.783979      1.036364
  H      -0.036478     -2.050225      1.185969
  H      -0.276892     -2.450580     -1.136257
  H      -1.769529     -3.366766     -0.964323
  H      -2.368472     -1.156407     -1.753300
  H      -1.419978     -0.369874     -0.480341
  H      -3.837288     -0.364793      0.121807
  H      -3.894764     -2.127534      0.027608
  H      -3.602749     -1.312268      2.370091
  H      -2.114852     -0.469308      1.879401
  H     -10.396930     -7.873313      6.746400
  H     -10.487556     -7.031843      5.175545
  H     -10.449972     -8.803271      5.214581
  H      -8.224437     -8.776863      5.870914
  H      -8.301084     -6.829936      7.388990
  H      -6.870977     -7.041708      6.368589
  H      -7.689755     -4.743883      6.575189
  H      -9.254286     -5.178387      5.906288
  H      -8.393081     -6.564057      3.215431
  H      -9.648049     -5.408032      3.627496
  H      -9.043027     -5.331905      1.207026
  H      -7.381497     -4.888164      1.630438
  H      -9.841109     -3.186905      1.534387
  H      -8.156591     -2.723305      1.351236
  H      -9.770285     -2.141352      3.628220
  H      -7.808083     -1.374478      4.522160
  H      -6.341193     -2.598734      2.436228
  H      -8.649398     -3.181417      5.478424
  H      -3.470243     -0.247777      7.843167
  H      -2.638177      0.345112      6.385667
  H      -1.696023     -0.056652      7.854787
  H      -1.703417     -1.784622      6.058919
  H      -3.048991     -2.595744      8.527963
  H      -1.297440     -2.477289      8.341967
  H      -1.373421     -4.192591      6.515205
  H      -1.813777     -4.749050      8.118071
  H      -2.742906     -6.860930      6.850726
  H      -4.490902     -6.669610      6.756707
  H      -4.156016     -7.286449      8.991518
  H      -2.653597     -6.393031      9.174073
  H      -4.944175     -5.480684     10.281218
  H      -3.751472     -4.352562      9.640842
  H      -6.086635     -3.851406      8.792542
  H      -6.133866     -5.455151      8.069285
  H      -4.604033     -2.998377      7.200888
  H      -5.466004     -4.198775      6.218767
  N      -4.567094     -2.170530      4.634839
  H      -5.533896     -2.116090      4.964807
  H      -4.423354     -1.361221      4.027842
  H      -3.905280     -2.098341      5.436211
  N      -5.513634     -3.198981      2.354920
  N      -7.600166     -2.164955      3.905639
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.952986869027
  N      -2.735472     -3.850715      2.213757
  C      -3.042008     -4.641075      1.037588
  C      -3.288231     -6.097318      1.443861
  N      -3.914866     -6.181005      2.797150
  C      -5.212045     -6.906574      2.817599
  C      -5.962467     -6.561223      4.100043
  N      -6.239922     -5.132233      4.214693
  Mo     -4.429830     -4.081013      3.460743
  N      -3.362637     -4.774483      5.171735
  C      -2.315120     -5.648984      4.633881
  C      -2.965326     -6.756428      3.809186
  H      -1.703827     -6.121978      5.421412
  H      -1.625998     -5.088360      3.981350
  H      -3.537050     -7.410312      4.479110
  H      -2.219383     -7.377725      3.286204
  H      -6.867341     -7.186059      4.122166
  H      -5.345479     -6.918719      4.951257
  H      -5.793677     -6.567234      1.948586
  H      -5.041067     -7.997933      2.729270
  H      -2.215465     -4.656830      0.312415
  H      -3.939181     -4.261162      0.495505
  H      -2.331422     -6.636788      1.469417
  H      -3.937809     -6.604494      0.714357
  C       1.765245     -1.338951      3.158889
  N       0.510141     -0.622981      2.955795
  C      -0.579893     -1.118426      3.799974
  C      -1.179854     -2.467554      3.389693
  C      -1.907041     -2.630237      2.024842
  C      -0.811907     -2.782084      0.925573
  C      -1.207608     -2.523946     -0.540345
  C      -2.050371     -1.258335     -0.704719
  C      -3.237164     -1.280734      0.256740
  C      -2.738594     -1.363179      1.699008
  C     -10.069037     -7.888517      5.674542
  N      -8.616068     -7.884714      5.542167
  C      -7.956627     -6.837093      6.325372
  C      -8.168912     -5.405646      5.830748
  C      -7.680898     -4.875995      4.423718
  C      -8.583709     -5.481040      3.304584
  C      -8.418103     -4.775121      1.962759
  C      -8.868789     -3.295396      2.010660
  C      -8.865382     -2.702408      3.409079
  C      -8.159210     -3.390891      4.529062
  C      -2.573872     -0.346569      7.209429
  N      -2.489993     -1.719051      6.718430
  C      -2.249981     -2.690799      7.786261
  C      -2.174795     -4.128403      7.281909
  C      -3.461033     -4.782539      6.648491
  C      -3.574255     -6.237618      7.199372
  C      -3.664159     -6.334134      8.735210
  C      -4.446653     -5.160190      9.351295
  C      -5.457297     -4.633794      8.335646
  C      -4.783112     -4.078873      7.065051
  H       2.064398     -1.412731      4.227003
  H       2.569805     -0.835010      2.605758
  H       1.683765     -2.363519      2.766899
  H       0.656799      0.366631      3.157770
  H      -0.228519     -1.225610      4.855677
  H      -1.366920     -0.348909      3.811337
  H      -0.401447     -3.247680      3.439605
  H      -1.912057     -2.744202      4.167227
  H      -0.349453     -3.778446      1.032378
  H      -0.037635     -2.043247      1.181372
  H      -0.286328     -2.445886     -1.141644
  H      -1.774939     -3.367229     -0.961953
  H      -2.386282     -1.160697     -1.749742
  H      -1.432510     -0.368800     -0.484029
  H      -3.846005     -0.369618      0.132949
  H      -3.900199     -2.132938      0.037609
  H      -3.597073     -1.314905      2.380081
  H      -2.112922     -0.472248      1.880219
  H     -10.419607     -7.865639      6.729280
  H     -10.497487     -7.015201      5.162355
  H     -10.477895     -8.787138      5.192546
  H      -8.253493     -8.786610      5.854332
  H      -8.314052     -6.845568      7.381457
  H      -6.883969     -7.066976      6.363376
  H      -7.679772     -4.762901      6.580006
  H      -9.247505     -5.177038      5.906310
  H      -8.378908     -6.553319      3.196257
  H      -9.638328     -5.408177      3.625704
  H      -9.007106     -5.304979      1.198453
  H      -7.362705     -4.828175      1.658871
  H      -9.884835     -3.196564      1.599942
  H      -8.219604     -2.687212      1.360055
  H      -9.755463     -2.126928      3.677175
  H      -7.766101     -1.377746      4.532489
  H      -6.340073     -2.622517      2.389503
  H      -8.603299     -3.181630      5.505416
  H      -3.478696     -0.233555      7.826481
  H      -2.653309      0.346502      6.360094
  H      -1.704036     -0.044542      7.827546
  H      -1.721883     -1.786156      6.045724
  H      -3.064679     -2.582065      8.521257
  H      -1.312885     -2.458164      8.337845
  H      -1.372165     -4.188740      6.529191
  H      -1.824781     -4.733127      8.132947
  H      -2.733590     -6.857112      6.856586
  H      -4.481690     -6.673580      6.753439
  H      -4.161733     -7.284308      8.989645
  H      -2.658809     -6.393108      9.180614
  H      -4.947742     -5.476673     10.279082
  H      -3.756911     -4.348758      9.634724
  H      -6.093077     -3.854435      8.785182
  H      -6.136960     -5.459667      8.065229
  H      -4.614708     -3.001515      7.190279
  H      -5.465720     -4.212218      6.210925
  N      -4.576820     -2.178462      4.629714
  H      -5.546441     -2.136603      4.952914
  H      -4.440349     -1.366406      4.024889
  H      -3.919038     -2.101229      5.433816
  N      -5.509922     -3.222949      2.337145
  N      -7.577785     -2.171434      3.911519
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.953777018826
  N      -2.731777     -3.852619      2.215908
  C      -3.032432     -4.645845      1.041053
  C      -3.285739     -6.101033      1.448757
  N      -3.912641     -6.180348      2.801851
  C      -5.208962     -6.907855      2.823096
  C      -5.961699     -6.563192      4.103966
  N      -6.237169     -5.133338      4.219553
  Mo     -4.427718     -4.081563      3.461400
  N      -3.359784     -4.769269      5.175365
  C      -2.313131     -5.645363      4.638606
  C      -2.964316     -6.754109      3.816403
  H      -1.702064     -6.117220      5.427117
  H      -1.623649     -5.086826      3.984948
  H      -3.537869     -7.404728      4.487838
  H      -2.218932     -7.378335      3.296036
  H      -6.869692     -7.183921      4.119180
  H      -5.351171     -6.925884      4.957377
  H      -5.790170     -6.570290      1.953210
  H      -5.036180     -7.999069      2.736038
  H      -2.201343     -4.665229      0.321227
  H      -3.925811     -4.264911      0.492900
  H      -2.331718     -6.645613      1.474542
  H      -3.938326     -6.605822      0.720550
  C       1.769430     -1.344248      3.157667
  N       0.514864     -0.626294      2.957664
  C      -0.574874     -1.121517      3.802034
  C      -1.174257     -2.470122      3.391182
  C      -1.903332     -2.631712      2.027455
  C      -0.811580     -2.780107      0.924908
  C      -1.214467     -2.523017     -0.539428
  C      -2.059779     -1.258732     -0.701297
  C      -3.242416     -1.281494      0.265821
  C      -2.736235     -1.364080      1.705089
  C     -10.074234     -7.890917      5.646477
  N      -8.620469     -7.887863      5.524029
  C      -7.965945     -6.843976      6.316586
  C      -8.174016     -5.409915      5.827361
  C      -7.679346     -4.876568      4.424950
  C      -8.576610     -5.479045      3.299851
  C      -8.409901     -4.757253      1.967725
  C      -8.902143     -3.294221      2.029716
  C      -8.873286     -2.699956      3.426797
  C      -8.151610     -3.390226      4.538183
  C      -2.568881     -0.342447      7.191003
  N      -2.489490     -1.717549      6.707475
  C      -2.251598     -2.683195      7.780929
  C      -2.175425     -4.124415      7.287280
  C      -3.460373     -4.779587      6.651729
  C      -3.572458     -6.234990      7.200919
  C      -3.661669     -6.332484      8.736937
  C      -4.440054     -5.157300      9.354873
  C      -5.454420     -4.630575      8.342880
  C      -4.783461     -4.077610      7.069447
  H       2.069796     -1.419822      4.225397
  H       2.573781     -0.840595      2.604038
  H       1.686085     -2.368248      2.764661
  H       0.663249      0.362641      3.161533
  H      -0.223644     -1.228764      4.857842
  H      -1.362196     -0.352273      3.812794
  H      -0.396001     -3.250583      3.438767
  H      -1.906261     -2.749431      4.167599
  H      -0.345354     -3.774864      1.030589
  H      -0.038816     -2.038803      1.178463
  H      -0.296198     -2.444100     -1.145113
  H      -1.782794     -3.367123     -0.957791
  H      -2.402334     -1.163822     -1.744468
  H      -1.441605     -0.368117     -0.486394
  H      -3.851959     -0.370465      0.144707
  H      -3.906149     -2.134034      0.049386
  H      -3.591059     -1.314996      2.390595
  H      -2.109606     -0.473065      1.882769
  H     -10.432132     -7.873159      6.698908
  H     -10.498361     -7.014531      5.135889
  H     -10.480349     -8.786877      5.157040
  H      -8.260409     -8.791392      5.834402
  H      -8.330473     -6.857155      7.370212
  H      -6.893566     -7.073615      6.360589
  H      -7.686703     -4.771135      6.581442
  H      -9.252234     -5.178092      5.898759
  H      -8.361948     -6.548001      3.180824
  H      -9.631847     -5.416863      3.620291
  H      -8.970147     -5.292587      1.185745
  H      -7.347232     -4.777385      1.685094
  H      -9.935364     -3.228876      1.655165
  H      -8.293602     -2.666377      1.357281
  H      -9.758491     -2.122324      3.706600
  H      -7.745213     -1.378244      4.524205
  H      -6.340092     -2.639953      2.347577
  H      -8.577330     -3.176832      5.521583
  H      -3.472215     -0.224396      7.809385
  H      -2.649169      0.345932      6.337850
  H      -1.697210     -0.038055      7.805363
  H      -1.722802     -1.791097      6.033855
  H      -3.067175     -2.569809      8.514268
  H      -1.314862     -2.447546      8.332146
  H      -1.369002     -4.192082      6.539261
  H      -1.831225     -4.723107      8.144881
  H      -2.730969     -6.853345      6.857850
  H      -4.479175     -6.671999      6.754678
  H      -4.161882     -7.281509      8.990862
  H      -2.656282     -6.394676      9.181880
  H      -4.937317     -5.472368     10.285309
  H      -3.748277     -4.346373      9.634472
  H      -6.087181     -3.850120      8.794702
  H      -6.136486     -5.455620      8.075928
  H      -4.616852     -2.999757      7.191344
  H      -5.466736     -4.215133      6.216718
  N      -4.580309     -2.180341      4.627193
  H      -5.550445     -2.145326      4.948940
  H      -4.448499     -1.366213      4.024211
  H      -3.924452     -2.100881      5.432633
  N      -5.506187     -3.237370      2.322145
  N      -7.574415     -2.176677      3.903332
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.954518801761
  N      -2.725633     -3.852168      2.216523
  C      -3.019257     -4.648560      1.042341
  C      -3.276733     -6.103011      1.451097
  N      -3.903907     -6.179924      2.804058
  C      -5.199099     -6.910398      2.825131
  C      -5.954491     -6.567876      4.104465
  N      -6.230236     -5.138017      4.222574
  Mo     -4.422089     -4.082724      3.458886
  N      -3.353150     -4.765363      5.175838
  C      -2.305728     -5.641428      4.641192
  C      -2.955994     -6.751776      3.820390
  H      -1.694315     -6.111501      5.430472
  H      -1.616151     -5.083585      3.987000
  H      -3.530608     -7.400724      4.492297
  H      -2.210325     -7.377113      3.301599
  H      -6.863880     -7.187037      4.112802
  H      -5.349024     -6.934777      4.959611
  H      -5.780907     -6.574461      1.954896
  H      -5.023092     -8.001080      2.738166
  H      -2.183836     -4.669293      0.327503
  H      -3.909676     -4.268490      0.488572
  H      -2.324681     -6.651161      1.476933
  H      -3.931449     -6.606071      0.723786
  C       1.773084     -1.339327      3.155369
  N       0.517915     -0.621953      2.958160
  C      -0.571135     -1.118740      3.802213
  C      -1.167936     -2.468097      3.390789
  C      -1.898558     -2.630397      2.027844
  C      -0.810231     -2.775986      0.922170
  C      -1.220423     -2.523467     -0.540754
  C      -2.069826     -1.261857     -0.702563
  C      -3.247828     -1.284414      0.270426
  C      -2.733916     -1.363462      1.707225
  C     -10.089147     -7.883528      5.635222
  N      -8.635227     -7.890890      5.514405
  C      -7.974604     -6.854379      6.312075
  C      -8.171865     -5.416457      5.827916
  C      -7.672820     -4.880734      4.427328
  C      -8.568756     -5.480294      3.299853
  C      -8.406245     -4.743660      1.975806
  C      -8.934580     -3.296347      2.053906
  C      -8.872013     -2.699903      3.448130
  C      -8.134996     -3.391640      4.549002
  C      -2.564188     -0.343109      7.182634
  N      -2.489670     -1.719811      6.703450
  C      -2.254886     -2.681678      7.780817
  C      -2.177613     -4.124945      7.294173
  C      -3.460441     -4.778561      6.651581
  C      -3.578425     -6.233570      7.199564
  C      -3.675931     -6.332461      8.735122
  C      -4.450518     -5.153868      9.350764
  C      -5.460558     -4.623325      8.336312
  C      -4.784209     -4.074257      7.063929
  H       2.074706     -1.416551      4.222659
  H       2.576370     -0.834245      2.601660
  H       1.689975     -2.362794      2.761012
  H       0.665733      0.366674      3.163875
  H      -0.220062     -1.224865      4.858244
  H      -1.359662     -0.350846      3.812388
  H      -0.388288     -3.247348      3.436280
  H      -1.899609     -2.751095      4.165999
  H      -0.338888     -3.768348      1.028041
  H      -0.039770     -2.031014      1.171953
  H      -0.305049     -2.443953     -1.150754
  H      -1.788692     -3.370038     -0.954236
  H      -2.418426     -1.171863     -1.744095
  H      -1.452838     -0.368947     -0.494297
  H      -3.859290     -0.374542      0.149820
  H      -3.911935     -2.138137      0.059869
  H      -3.585487     -1.313607      2.396839
  H      -2.107515     -0.471424      1.879929
  H     -10.447944     -7.867679      6.687396
  H     -10.506030     -7.001527      5.128412
  H     -10.501662     -8.774194      5.141417
  H      -8.282754     -8.798559      5.821581
  H      -8.341496     -6.869883      7.364780
  H      -6.903845     -7.090525      6.357109
  H      -7.680724     -4.784871      6.585600
  H      -9.248276     -5.176249      5.899536
  H      -8.347713     -6.546912      3.172267
  H      -9.623302     -5.425748      3.624244
  H      -8.945319     -5.281425      1.180665
  H      -7.339825     -4.736682      1.705290
  H      -9.984425     -3.263824      1.722657
  H      -8.371269     -2.651862      1.357526
  H      -9.747489     -2.115027      3.744084
  H      -7.709320     -1.384294      4.514413
  H      -6.337147     -2.659807      2.306764
  H      -8.539076     -3.171782      5.540281
  H      -3.466195     -0.221368      7.802205
  H      -2.644109      0.343237      6.327823
  H      -1.690924     -0.038950      7.794864
  H      -1.723675     -1.798894      6.029658
  H      -3.072145     -2.565926      8.511950
  H      -1.319473     -2.443536      8.333420
  H      -1.365711     -4.198609      6.552792
  H      -1.841801     -4.720099      8.157451
  H      -2.736345     -6.853560      6.860929
  H      -4.483402     -6.668721      6.747948
  H      -4.182625     -7.278922      8.985714
  H      -2.672997     -6.400803      9.184753
  H      -4.950614     -5.466178     10.280651
  H      -3.755896     -4.345609      9.630931
  H      -6.090625     -3.839698      8.786381
  H      -6.146051     -5.445360      8.068722
  H      -4.616456     -2.996310      7.183123
  H      -5.464299     -4.213500      6.208909
  N      -4.580402     -2.183655      4.624805
  H      -5.548999     -2.154366      4.951548
  H      -4.454959     -1.367024      4.023804
  H      -3.922703     -2.102640      5.428601
  N      -5.500107     -3.251619      2.309253
  N      -7.559348     -2.187961      3.894911
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.955224681146
  N      -2.721619     -3.852437      2.217883
  C      -3.007614     -4.654704      1.045615
  C      -3.270653     -6.107236      1.458048
  N      -3.899113     -6.179807      2.810699
  C      -5.193279     -6.912702      2.832331
  C      -5.951455     -6.568909      4.109105
  N      -6.228786     -5.139448      4.225123
  Mo     -4.416710     -4.081283      3.456511
  N      -3.349965     -4.759315      5.178387
  C      -2.302509     -5.637223      4.647700
  C      -2.952239     -6.749440      3.829541
  H      -1.691813     -6.105281      5.438967
  H      -1.611582     -5.081522      3.992989
  H      -3.528409     -7.395735      4.502571
  H      -2.206736     -7.376852      3.312985
  H      -6.860849     -7.188317      4.113868
  H      -5.349629     -6.935950      4.966884
  H      -5.775414     -6.580628      1.960745
  H      -5.013750     -8.002982      2.748303
  H      -2.167226     -4.679383      0.337021
  H      -3.893869     -4.276004      0.484326
  H      -2.321092     -6.659665      1.485281
  H      -3.927167     -6.608853      0.731446
  C       1.778126     -1.343277      3.150696
  N       0.523862     -0.623556      2.957470
  C      -0.564804     -1.119758      3.802383
  C      -1.161661     -2.468903      3.390715
  C      -1.894841     -2.630028      2.029012
  C      -0.809732     -2.770586      0.919957
  C      -1.225887     -2.517283     -0.541016
  C      -2.078855     -1.257405     -0.698757
  C      -3.252497     -1.282065      0.279521
  C      -2.731789     -1.362641      1.713894
  C     -10.101461     -7.882965      5.615385
  N      -8.647042     -7.894123      5.500415
  C      -7.987261     -6.861684      6.304152
  C      -8.177847     -5.421481      5.823028
  C      -7.672872     -4.884275      4.424682
  C      -8.563894     -5.483810      3.293263
  C      -8.407077     -4.732494      1.976869
  C      -8.974497     -3.303078      2.070312
  C      -8.882790     -2.703220      3.460820
  C      -8.129757     -3.394159      4.551517
  C      -2.554276     -0.341160      7.170219
  N      -2.482201     -1.719862      6.696749
  C      -2.252697     -2.677572      7.778952
  C      -2.178582     -4.123278      7.299765
  C      -3.461142     -4.774464      6.653866
  C      -3.580116     -6.229824      7.199376
  C      -3.677853     -6.331981      8.734677
  C      -4.447886     -5.151682      9.352760
  C      -5.458969     -4.618125      8.340921
  C      -4.784793     -4.070304      7.066881
  H       2.081600     -1.423861      4.217229
  H       2.581179     -0.837949      2.596957
  H       1.692854     -2.365614      2.753907
  H       0.673495      0.364456      3.165010
  H      -0.213527     -1.225352      4.858424
  H      -1.353065     -0.351643      3.812632
  H      -0.381844     -3.248161      3.433862
  H      -1.893063     -2.753528      4.165441
  H      -0.333509     -3.760982      1.022734
  H      -0.041125     -2.023211      1.168718
  H      -0.312813     -2.435376     -1.154184
  H      -1.793996     -3.364403     -0.953306
  H      -2.432314     -1.168388     -1.738639
  H      -1.463107     -0.363061     -0.493240
  H      -3.864644     -0.372117      0.162482
  H      -3.918491     -2.135259      0.072588
  H      -3.580540     -1.313894      2.407140
  H      -2.104869     -0.470760      1.885268
  H     -10.464203     -7.869903      6.666254
  H     -10.513610     -6.997565      5.110567
  H     -10.515078     -8.770357      5.116606
  H      -8.298959     -8.803896      5.806360
  H      -8.359234     -6.880022      7.354962
  H      -6.917326     -7.100517      6.353169
  H      -7.686427     -4.794437      6.584146
  H      -9.253491     -5.176910      5.892361
  H      -8.334945     -6.547716      3.159160
  H      -9.618530     -5.438977      3.619538
  H      -8.923448     -5.272964      1.168480
  H      -7.337946     -4.696641      1.718021
  H     -10.037101     -3.307070      1.779485
  H      -8.456992     -2.641397      1.354328
  H      -9.749547     -2.112213      3.770754
  H      -7.688253     -1.390484      4.495117
  H      -6.335766     -2.678057      2.274310
  H      -8.511338     -3.167032      5.550334
  H      -3.456545     -0.216517      7.788843
  H      -2.632567      0.342617      6.313240
  H      -1.681069     -0.036276      7.782147
  H      -1.715412     -1.804907      6.024623
  H      -3.071148     -2.557079      8.507999
  H      -1.318116     -2.438618      8.332597
  H      -1.362482     -4.205122      6.563909
  H      -1.850723     -4.715098      8.168401
  H      -2.738148     -6.849783      6.859795
  H      -4.485022     -6.663506      6.746274
  H      -4.187571     -7.277149      8.983817
  H      -2.674852     -6.404683      9.183548
  H      -4.946394     -5.462998     10.283823
  H      -3.750459     -4.345227      9.631319
  H      -6.085842     -3.832941      8.792806
  H      -6.147363     -5.438398      8.075181
  H      -4.617409     -2.992122      7.183839
  H      -5.465612     -4.211984      6.212792
  N      -4.575498     -2.181009      4.620132
  H      -5.540864     -2.151962      4.955620
  H      -4.454503     -1.363301      4.019584
  H      -3.913719     -2.099826      5.421004
  N      -5.493124     -3.261754      2.297586
  N      -7.559024     -2.199904      3.878680
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.955873495805
  N      -2.717606     -3.849900      2.220779
  C      -2.996080     -4.655536      1.048872
  C      -3.263042     -6.106810      1.462572
  N      -3.893475     -6.178106      2.814678
  C      -5.186953     -6.912496      2.834056
  C      -5.948403     -6.570528      4.109195
  N      -6.226064     -5.141893      4.227129
  Mo     -4.411601     -4.079156      3.454916
  N      -3.345444     -4.754774      5.179877
  C      -2.298010     -5.634016      4.651518
  C      -2.947556     -6.747218      3.834835
  H      -1.686951     -6.100850      5.443302
  H      -1.606874     -5.079210      3.996160
  H      -3.525012     -7.391889      4.508280
  H      -2.202573     -7.375946      3.319168
  H      -6.857734     -7.190363      4.108870
  H      -5.350110     -6.940448      4.968581
  H      -5.768771     -6.580902      1.961999
  H      -5.004873     -8.002283      2.749651
  H      -2.150802     -4.682000      0.345857
  H      -3.878550     -4.277729      0.481125
  H      -2.315372     -6.662390      1.490604
  H      -3.920337     -6.606229      0.735162
  C       1.782997     -1.341025      3.145134
  N       0.529208     -0.619698      2.955628
  C      -0.558467     -1.115992      3.802046
  C      -1.155246     -2.465609      3.391335
  C      -1.890901     -2.627816      2.030731
  C      -0.808903     -2.770168      0.919674
  C      -1.232089     -2.526875     -0.540597
  C      -2.087305     -1.268934     -0.702368
  C      -3.255706     -1.287351      0.282095
  C      -2.727979     -1.361014      1.714411
  C     -10.109307     -7.883238      5.593956
  N      -8.654428     -7.897792      5.484755
  C      -7.995334     -6.870612      6.295609
  C      -8.179357     -5.427733      5.819626
  C      -7.670434     -4.887518      4.423597
  C      -8.558854     -5.484399      3.288859
  C      -8.411998     -4.716439      1.980771
  C      -9.017720     -3.305544      2.092774
  C      -8.892409     -2.703691      3.479190
  C      -8.120543     -3.395804      4.556133
  C      -2.548407     -0.339612      7.170104
  N      -2.478029     -1.719004      6.698195
  C      -2.251313     -2.675925      7.781944
  C      -2.179018     -4.122422      7.304900
  C      -3.460489     -4.771418      6.655318
  C      -3.582462     -6.226807      7.200301
  C      -3.684429     -6.329885      8.735321
  C      -4.452612     -5.147620      9.352443
  C      -5.460431     -4.611415      8.338894
  C      -4.783957     -4.065821      7.065203
  H       2.088679     -1.424449      4.210792
  H       2.585500     -0.835167      2.591065
  H       1.696094     -2.362347      2.746100
  H       0.680083      0.367847      3.164633
  H      -0.206182     -1.220736      4.857803
  H      -1.346697     -0.347876      3.812912
  H      -0.374600     -3.244072      3.433314
  H      -1.885681     -2.751462      4.166747
  H      -0.328190     -3.758076      1.025203
  H      -0.041970     -2.019003      1.162303
  H      -0.321904     -2.447923     -1.158421
  H      -1.801307     -3.377448     -0.944423
  H      -2.445565     -1.187303     -1.741140
  H      -1.471828     -0.372419     -0.505592
  H      -3.867320     -0.377221      0.163250
  H      -3.924939     -2.140497      0.085063
  H      -3.573475     -1.308071      2.410789
  H      -2.099079     -0.469337      1.879323
  H     -10.475990     -7.874121      6.643492
  H     -10.516960     -6.994142      5.091938
  H     -10.523807     -8.766871      5.089334
  H      -8.310573     -8.809961      5.788303
  H      -8.371563     -6.892731      7.344807
  H      -6.926222     -7.112725      6.347573
  H      -7.686108     -4.806382      6.583995
  H      -9.254061     -5.178809      5.888659
  H      -8.322524     -6.545606      3.146762
  H      -9.613348     -5.450366      3.617667
  H      -8.909442     -5.257427      1.160834
  H      -7.342239     -4.652411      1.728783
  H     -10.090273     -3.345723      1.843309
  H      -8.548213     -2.627011      1.359494
  H      -9.747101     -2.103716      3.805657
  H      -7.664987     -1.397985      4.480471
  H      -6.335350     -2.696155      2.249341
  H      -8.476538     -3.162169      5.563150
  H      -3.450218     -0.213984      7.789109
  H      -2.626200      0.343971      6.313000
  H      -1.674632     -0.035621      7.781638
  H      -1.710602     -1.806838      6.027302
  H      -3.070654     -2.553986      8.509805
  H      -1.317653     -2.436739      8.336865
  H      -1.359388     -4.208919      6.573521
  H      -1.857317     -4.713613      8.176293
  H      -2.740357     -6.847718      6.862704
  H      -4.486674     -6.659030      6.744412
  H      -4.197385     -7.273668      8.982810
  H      -2.682559     -6.405864      9.186189
  H      -4.953614     -5.457657     10.282544
  H      -3.753563     -4.342908      9.632137
  H      -6.085835     -3.824282      8.789530
  H      -6.150682     -5.430026      8.072583
  H      -4.616145     -2.987406      7.180186
  H      -5.463348     -4.209241      6.210180
  N      -4.573334     -2.179486      4.620466
  H      -5.534719     -2.152808      4.967075
  H      -4.459474     -1.359304      4.021969
  H      -3.906016     -2.098737      5.417423
  N      -5.487348     -3.269755      2.290599
  N      -7.556495     -2.210185      3.864553
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.956472923375
  N      -2.712338     -3.851231      2.222666
  C      -2.983446     -4.662706      1.052612
  C      -3.254690     -6.112330      1.468910
  N      -3.887037     -6.181220      2.820301
  C      -5.180027     -6.916603      2.838793
  C      -5.944281     -6.574273      4.112470
  N      -6.222741     -5.146261      4.229411
  Mo     -4.405545     -4.080743      3.452207
  N      -3.340394     -4.752158      5.181151
  C      -2.292549     -5.632895      4.656032
  C      -2.941489     -6.748301      3.842000
  H      -1.681034     -6.097323      5.448866
  H      -1.601586     -5.079397      3.999270
  H      -3.519389     -7.391357      4.516622
  H      -2.196725     -7.378228      3.327571
  H      -6.853078     -7.195173      4.109693
  H      -5.348035     -6.944774      4.973290
  H      -5.761416     -6.586182      1.965993
  H      -4.996199     -8.006190      2.755464
  H      -2.133462     -4.692999      0.355939
  H      -3.861588     -4.286465      0.477196
  H      -2.308970     -6.671143      1.498176
  H      -3.912700     -6.610108      0.741004
  C       1.788606     -1.345668      3.137651
  N       0.535500     -0.621600      2.954281
  C      -0.550216     -1.118626      3.802981
  C      -1.148165     -2.467582      3.391945
  C      -1.887000     -2.626821      2.032795
  C      -0.806969     -2.760734      0.918572
  C      -1.233110     -2.511129     -0.539891
  C      -2.091920     -1.254820     -0.693782
  C      -3.257406     -1.279629      0.293632
  C      -2.725817     -1.359474      1.724246
  C     -10.123765     -7.875944      5.582491
  N      -8.668823     -7.898433      5.475002
  C      -8.004969     -6.877131      6.289528
  C      -8.179446     -5.432041      5.816733
  C      -7.667518     -4.892405      4.421697
  C      -8.555211     -5.490451      3.286771
  C      -8.423892     -4.711767      1.983745
  C      -9.065006     -3.319021      2.111368
  C      -8.904244     -2.709199      3.490290
  C      -8.110960     -3.398849      4.554450
  C      -2.538988     -0.338719      7.154083
  N      -2.472552     -1.720858      6.689635
  C      -2.250178     -2.672685      7.779009
  C      -2.180032     -4.121853      7.309919
  C      -3.459750     -4.769307      6.656524
  C      -3.585375     -6.224775      7.201474
  C      -3.692194     -6.327389      8.736316
  C      -4.457756     -5.142083      9.351255
  C      -5.462324     -4.603937      8.335613
  C      -4.783200     -4.061926      7.061843
  H       2.097495     -1.433808      4.201976
  H       2.590358     -0.838875      2.583291
  H       1.699078     -2.365238      2.734763
  H       0.688568      0.365045      3.165787
  H      -0.195420     -1.224658      4.857695
  H      -1.338031     -0.350068      3.816723
  H      -0.367016     -3.245669      3.430969
  H      -1.876906     -2.754444      4.168655
  H      -0.321550     -3.746974      1.017849
  H      -0.042266     -2.008003      1.163751
  H      -0.324144     -2.426541     -1.158769
  H      -1.800698     -3.360799     -0.947224
  H      -2.452243     -1.169379     -1.731525
  H      -1.478624     -0.357419     -0.494036
  H      -3.869615     -0.369061      0.181192
  H      -3.927442     -2.131640      0.095951
  H      -3.569225     -1.309605      2.423214
  H      -2.096463     -0.468529      1.891869
  H     -10.491625     -7.868480      6.631623
  H     -10.525767     -6.982719      5.083219
  H     -10.542889     -8.755265      5.074202
  H      -8.330971     -8.813591      5.776453
  H      -8.382799     -6.899489      7.338142
  H      -6.937329     -7.126041      6.342285
  H      -7.681384     -4.815872      6.582189
  H      -9.252490     -5.176158      5.886804
  H      -8.310850     -6.549184      3.139636
  H      -9.608999     -5.467141      3.619143
  H      -8.907927     -5.255738      1.157694
  H      -7.355656     -4.622848      1.732541
  H     -10.144611     -3.394699      1.903416
  H      -8.643474     -2.629068      1.360366
  H      -9.745876     -2.099001      3.831912
  H      -7.643059     -1.404408      4.449193
  H      -6.335192     -2.720117      2.227014
  H      -8.438853     -3.155118      5.568641
  H      -3.440147     -0.207524      7.772858
  H      -2.615021      0.340731      6.293595
  H      -1.664066     -0.034404      7.763788
  H      -1.704161     -1.815102      6.020727
  H      -3.070985     -2.545516      8.504368
  H      -1.317705     -2.431981      8.335116
  H      -1.355520     -4.216535      6.585067
  H      -1.866468     -4.709420      8.186773
  H      -2.743345     -6.847023      6.866361
  H      -4.488941     -6.655496      6.742889
  H      -4.209468     -7.269134      8.982499
  H      -2.691883     -6.407179      9.189951
  H      -4.961400     -5.449587     10.280724
  H      -3.756562     -4.339318      9.631217
  H      -6.086125     -3.814419      8.784356
  H      -6.154438     -5.420834      8.069274
  H      -4.615119     -2.983201      7.173986
  H      -5.460973     -4.207959      6.205868
  N      -4.571075     -2.179380      4.615751
  H      -5.527706     -2.154712      4.975172
  H      -4.465576     -1.357999      4.017420
  H      -3.896836     -2.097349      5.407300
  N      -5.481116     -3.281933      2.283697
  N      -7.556075     -2.222729      3.838179
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.957052702826
  N      -2.707063     -3.847582      2.226714
  C      -2.970699     -4.660891      1.056455
  C      -3.246046     -6.110006      1.472413
  N      -3.881359     -6.178550      2.822629
  C      -5.173694     -6.914807      2.837755
  C      -5.941622     -6.574653      4.110087
  N      -6.221568     -5.147414      4.227807
  Mo     -4.400166     -4.077478      3.450702
  N      -3.337457     -4.747806      5.183633
  C      -2.289539     -5.629468      4.660127
  C      -2.937825     -6.745373      3.846361
  H      -1.678409     -6.093499      5.453574
  H      -1.598126     -5.076400      4.003407
  H      -3.517274     -7.387256      4.520832
  H      -2.192948     -7.376481      3.333577
  H      -6.849505     -7.196888      4.103643
  H      -5.347680     -6.946744      4.971929
  H      -5.753395     -6.583750      1.964090
  H      -4.988568     -8.004159      2.753806
  H      -2.115595     -4.692735      0.365762
  H      -3.844472     -4.284449      0.474341
  H      -2.301958     -6.671558      1.502550
  H      -3.904026     -6.605241      0.742777
  C       1.797315     -1.347931      3.137370
  N       0.545605     -0.620448      2.957047
  C      -0.540070     -1.116979      3.806443
  C      -1.140101     -2.465163      3.395208
  C      -1.881451     -2.623278      2.037226
  C      -0.804592     -2.757686      0.920608
  C      -1.238048     -2.515846     -0.536924
  C      -2.098819     -1.261008     -0.692349
  C      -3.259262     -1.281408      0.300975
  C      -2.721099     -1.356789      1.729355
  C     -10.134452     -7.871039      5.568892
  N      -8.679499     -7.897880      5.462421
  C      -8.012830     -6.880704      6.279772
  C      -8.180893     -5.434068      5.809731
  C      -7.667204     -4.895669      4.415416
  C      -8.554435     -5.495801      3.280709
  C      -8.443845     -4.705830      1.983123
  C      -9.119508     -3.332514      2.128922
  C      -8.924236     -2.714370      3.499578
  C      -8.106283     -3.401505      4.548301
  C      -2.527409     -0.336015      7.145902
  N      -2.465530     -1.720032      6.686092
  C      -2.247787     -2.669286      7.778817
  C      -2.180664     -4.120161      7.314446
  C      -3.459031     -4.766658      6.659132
  C      -3.584213     -6.222995      7.202511
  C      -3.691150     -6.326548      8.737378
  C      -4.455370     -5.140876      9.353422
  C      -5.460447     -4.601508      8.338996
  C      -4.782751     -4.060176      7.064139
  H       2.106947     -1.440017      4.201141
  H       2.599825     -0.841112      2.583985
  H       1.705351     -2.365980      2.731146
  H       0.701485      0.365366      3.170517
  H      -0.184493     -1.224329      4.860693
  H      -1.326815     -0.347311      3.821523
  H      -0.359420     -3.243714      3.432948
  H      -1.867611     -2.751905      4.173186
  H      -0.314846     -3.741585      1.021414
  H      -0.041900     -2.001251      1.160436
  H      -0.332307     -2.433196     -1.160684
  H      -1.806896     -3.368273     -0.936977
  H      -2.464063     -1.180613     -1.728856
  H      -1.485417     -0.362034     -0.499796
  H      -3.870887     -0.370410      0.188824
  H      -3.931550     -2.133456      0.110217
  H      -3.561118     -1.304117      2.432014
  H      -2.090069     -0.466142      1.892105
  H     -10.503268     -7.865703      6.617709
  H     -10.533250     -6.975115      5.071850
  H     -10.555914     -8.747427      5.057501
  H      -8.344949     -8.814860      5.762040
  H      -8.391561     -6.903220      7.328106
  H      -6.946207     -7.134308      6.333003
  H      -7.678662     -4.821520      6.575275
  H      -9.252629     -5.172916      5.881134
  H      -8.299835     -6.550805      3.125926
  H      -9.606769     -5.486585      3.617907
  H      -8.917020     -5.252678      1.152647
  H      -7.378719     -4.591425      1.729513
  H     -10.203344     -3.443378      1.961716
  H      -8.746040     -2.632021      1.362349
  H      -9.753175     -2.095168      3.855743
  H      -7.631104     -1.409533      4.412719
  H      -6.337489     -2.736998      2.214587
  H      -8.403206     -3.149056      5.569837
  H      -3.427787     -0.199436      7.764616
  H      -2.601478      0.340608      6.282971
  H      -1.651111     -0.032680      7.754097
  H      -1.696138     -1.819163      6.019144
  H      -3.069612     -2.537334      8.502248
  H      -1.315724     -2.429528      8.335943
  H      -1.353034     -4.220628      6.593753
  H      -1.872320     -4.705704      8.194591
  H      -2.741842     -6.844394      6.866764
  H      -4.487554     -6.653536      6.743459
  H      -4.209581     -7.267870      8.982870
  H      -2.690968     -6.407846      9.191051
  H      -4.958920     -5.448590     10.282861
  H      -3.753283     -4.338919      9.633496
  H      -6.083107     -3.811629      8.788663
  H      -6.153354     -5.417751      8.073252
  H      -4.615742     -2.981170      7.175232
  H      -5.460907     -4.208477      6.208816
  N      -4.570941     -2.176921      4.616542
  H      -5.522587     -2.156247      4.988973
  H      -4.475328     -1.352906      4.020138
  H      -3.890300     -2.094740      5.403053
  N      -5.474869     -3.286530      2.278754
  N      -7.565546     -2.233978      3.807041
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.957632096907
  N      -2.700672     -3.846781      2.229674
  C      -2.957961     -4.661652      1.059287
  C      -3.236858     -6.110502      1.474672
  N      -3.875175     -6.179027      2.823358
  C      -5.167026     -6.915837      2.835063
  C      -5.938387     -6.577499      4.106241
  N      -6.218793     -5.150615      4.224367
  Mo     -4.395964     -4.078113      3.448840
  N      -3.334389     -4.746152      5.185071
  C      -2.286150     -5.628339      4.662904
  C      -2.933681     -6.744993      3.849377
  H      -1.675213     -6.091697      5.456889
  H      -1.595015     -5.075491      4.005791
  H      -3.514517     -7.385778      4.523678
  H      -2.188280     -7.377201      3.338622
  H      -6.846015     -7.200188      4.096509
  H      -5.346704     -6.951289      4.968983
  H      -5.744648     -6.583530      1.960498
  H      -4.981721     -8.005147      2.750435
  H      -2.098492     -4.695426      0.373889
  H      -3.827742     -4.285274      0.471033
  H      -2.294025     -6.674147      1.505954
  H      -3.894405     -6.603789      0.743374
  C       1.806613     -1.354441      3.133233
  N       0.556119     -0.623283      2.958372
  C      -0.528267     -1.119796      3.809588
  C      -1.131277     -2.466653      3.397643
  C      -1.875464     -2.621576      2.041358
  C      -0.801318     -2.752789      0.921979
  C      -1.240191     -2.510908     -0.533999
  C      -2.102346     -1.256576     -0.685686
  C      -3.259142     -1.277572      0.311914
  C      -2.715697     -1.354760      1.738107
  C     -10.141002     -7.866099      5.562462
  N      -8.686207     -7.895753      5.455171
  C      -8.016791     -6.880760      6.272869
  C      -8.179340     -5.433282      5.803326
  C      -7.664565     -4.898346      4.408478
  C      -8.552194     -5.501145      3.275417
  C      -8.465886     -4.700255      1.982906
  C      -9.173886     -3.346598      2.148437
  C      -8.942787     -2.720056      3.509337
  C      -8.097857     -3.403129      4.540364
  C      -2.519798     -0.333187      7.137574
  N      -2.464513     -1.719099      6.682062
  C      -2.248754     -2.665726      7.777583
  C      -2.182368     -4.118191      7.317921
  C      -3.458550     -4.765258      6.660575
  C      -3.585027     -6.221444      7.204599
  C      -3.694316     -6.323298      8.739578
  C      -4.457357     -5.136012      9.353876
  C      -5.461337     -4.596373      8.338532
  C      -4.782623     -4.058340      7.062607
  H       2.118410     -1.450937      4.195954
  H       2.609068     -0.847514      2.579833
  H       1.711317     -2.370720      2.723376
  H       0.715315      0.361503      3.174265
  H      -0.170323     -1.229862      4.862726
  H      -1.313820     -0.348941      3.827728
  H      -0.351356     -3.246054      3.433005
  H      -1.857016     -2.753347      4.177486
  H      -0.308730     -3.735454      1.020389
  H      -0.039895     -1.994609      1.160443
  H      -0.336895     -2.427079     -1.161104
  H      -1.809794     -3.363785     -0.931992
  H      -2.471361     -1.175766     -1.720863
  H      -1.488615     -0.357324     -0.495196
  H      -3.870315     -0.365820      0.203579
  H      -3.932673     -2.129100      0.122645
  H      -3.552340     -1.301639      2.444546
  H      -2.083025     -0.464968      1.899780
  H     -10.509498     -7.861718      6.611374
  H     -10.538382     -6.968819      5.066763
  H     -10.564231     -8.740962      5.049872
  H      -8.353460     -8.813725      5.753709
  H      -8.395755     -6.901507      7.321206
  H      -6.951176     -7.138409      6.326590
  H      -7.672749     -4.823059      6.567765
  H      -9.249746     -5.166912      5.876277
  H      -8.286129     -6.551782      3.111290
  H      -9.602353     -5.507910      3.618897
  H      -8.932565     -5.250313      1.150908
  H      -7.405541     -4.560868      1.722169
  H     -10.259578     -3.490415      2.022179
  H      -8.849841     -2.637363      1.367253
  H      -9.758863     -2.092767      3.880792
  H      -7.617323     -1.413665      4.372596
  H      -6.340782     -2.758525      2.203791
  H      -8.361471     -3.140548      5.568613
  H      -3.417679     -0.190103      7.758352
  H      -2.593520      0.340434      6.272211
  H      -1.640406     -0.031367      7.742041
  H      -1.695508     -1.822835      6.015507
  H      -3.071013     -2.530129      8.499929
  H      -1.316641     -2.425942      8.334636
  H      -1.351812     -4.222735      6.601024
  H      -1.877967     -4.701116      8.201193
  H      -2.742233     -6.843026      6.870481
  H      -4.487858     -6.652124      6.744671
  H      -4.214950     -7.263460      8.985009
  H      -2.695074     -6.406039      9.195043
  H      -4.962077     -5.442361     10.283140
  H      -3.754396     -4.334794      9.633810
  H      -6.082902     -3.805051      8.787084
  H      -6.155370     -5.411918      8.073670
  H      -4.615937     -2.978999      7.171259
  H      -5.460016     -4.209442      6.207192
  N      -4.576981     -2.178824      4.616826
  H      -5.524245     -2.167000      5.000729
  H      -4.494313     -1.351952      4.022504
  H      -3.890565     -2.093996      5.398255
  N      -5.470254     -3.295476      2.273003
  N      -7.574835     -2.243413      3.772444
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.958246934216
  N      -2.691935     -3.847197      2.233298
  C      -2.943963     -4.662601      1.062476
  C      -3.225424     -6.111742      1.476763
  N      -3.866634     -6.180697      2.823716
  C      -5.158033     -6.918221      2.832344
  C      -5.933316     -6.580452      4.101987
  N      -6.214592     -5.153558      4.218481
  Mo     -4.391953     -4.080636      3.447554
  N      -3.331358     -4.745613      5.187516
  C      -2.281980     -5.627250      4.666645
  C      -2.927334     -6.744868      3.852531
  H      -1.671583     -6.089800      5.461502
  H      -1.591330     -5.074027      4.009509
  H      -3.509164     -7.385435      4.526123
  H      -2.180187     -7.377268      3.344372
  H      -6.840743     -7.203535      4.090188
  H      -5.343598     -6.954119      4.966004
  H      -5.732980     -6.585197      1.956316
  H      -4.973145     -8.007674      2.748037
  H      -2.080955     -4.697806      0.381293
  H      -3.810468     -4.286526      0.469010
  H      -2.283337     -6.676683      1.509128
  H      -3.882255     -6.603683      0.743991
  C       1.818428     -1.363049      3.131719
  N       0.569159     -0.627916      2.963754
  C      -0.513880     -1.125689      3.815807
  C      -1.120657     -2.470351      3.401043
  C      -1.868449     -2.620291      2.046940
  C      -0.798735     -2.745737      0.922838
  C      -1.246230     -2.502214     -0.530346
  C      -2.111376     -1.249082     -0.674914
  C      -3.262897     -1.273429      0.329018
  C      -2.711118     -1.353611      1.751701
  C     -10.150245     -7.856102      5.560258
  N      -8.695969     -7.889360      5.447949
  C      -8.021013     -6.876755      6.264055
  C      -8.177000     -5.428447      5.794140
  C      -7.660571     -4.899487      4.397766
  C      -8.548995     -5.506690      3.267922
  C      -8.493267     -4.696830      1.979333
  C      -9.230001     -3.362382      2.165530
  C      -8.961126     -2.725946      3.514211
  C      -8.086773     -3.402950      4.525551
  C      -2.512858     -0.329374      7.123191
  N      -2.466202     -1.717953      6.674185
  C      -2.251633     -2.660063      7.773928
  C      -2.184486     -4.114893      7.321694
  C      -3.457755     -4.764999      6.662899
  C      -3.583172     -6.221068      7.207441
  C      -3.693324     -6.321359      8.742630
  C      -4.455707     -5.133332      9.355839
  C      -5.460873     -4.595003      8.340937
  C      -4.783153     -4.059845      7.062932
  H       2.132141     -1.465733      4.193269
  H       2.620821     -0.855105      2.579189
  H       1.719645     -2.376808      2.716501
  H       0.731808      0.355391      3.183726
  H      -0.153363     -1.240773      4.867518
  H      -1.298028     -0.353531      3.838571
  H      -0.342058     -3.251230      3.432839
  H      -1.844380     -2.757038      4.182983
  H      -0.302719     -3.727033      1.016914
  H      -0.038882     -1.985404      1.159428
  H      -0.346813     -2.415299     -1.162570
  H      -1.816349     -3.355719     -0.926255
  H      -2.486485     -1.166664     -1.707817
  H      -1.497543     -0.349384     -0.486643
  H      -3.875017     -0.361634      0.226806
  H      -3.936475     -2.125246      0.140528
  H      -3.542474     -1.301984      2.464435
  H      -2.077769     -0.463918      1.911857
  H     -10.515432     -7.852660      6.610305
  H     -10.547282     -6.957229      5.067227
  H     -10.577018     -8.729224      5.047552
  H      -8.364761     -8.808618      5.744307
  H      -8.398592     -6.894336      7.313016
  H      -6.956695     -7.139571      6.316986
  H      -7.665032     -4.820512      6.556779
  H      -9.245683     -5.155501      5.868937
  H      -8.269520     -6.551922      3.092858
  H      -9.595804     -5.531929      3.619818
  H      -8.959414     -5.252120      1.150579
  H      -7.440256     -4.533357      1.704277
  H     -10.315601     -3.535901      2.080315
  H      -8.955039     -2.647494      1.370512
  H      -9.763291     -2.090281      3.901475
  H      -7.601289     -1.414872      4.317488
  H      -6.344918     -2.782505      2.197920
  H      -8.312990     -3.127225      5.559436
  H      -3.407205     -0.177386      7.746887
  H      -2.586692      0.339573      6.254130
  H      -1.629292     -0.028823      7.722168
  H      -1.698272     -1.827585      6.007339
  H      -3.074079     -2.519863      8.495255
  H      -1.319123     -2.419125      8.329958
  H      -1.351026     -4.223241      6.608581
  H      -1.882948     -4.693147      8.209004
  H      -2.739314     -6.841563      6.874185
  H      -4.485272     -6.653212      6.747402
  H      -4.215059     -7.260881      8.988404
  H      -2.694614     -6.404485      9.199191
  H      -4.959666     -5.438777     10.285844
  H      -3.752522     -4.331862      9.634345
  H      -6.081751     -3.803032      8.789110
  H      -6.155321     -5.410734      8.078157
  H      -4.618354     -2.979961      7.168742
  H      -5.460270     -4.215039      6.208106
  N      -4.588117     -2.182778      4.617371
  H      -5.531561     -2.182861      5.011006
  H      -4.519465     -1.353221      4.025087
  H      -3.897241     -2.093814      5.394451
  N      -5.465597     -3.305985      2.267691
  N      -7.584548     -2.252560      3.727139
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.958900380719
  N      -2.680836     -3.849361      2.236178
  C      -2.928959     -4.664098      1.064674
  C      -3.211454     -6.114038      1.477729
  N      -3.855927     -6.183400      2.822441
  C      -5.147315     -6.921136      2.827590
  C      -5.926975     -6.583098      4.095205
  N      -6.208897     -5.155573      4.209410
  Mo     -4.388975     -4.085661      3.446658
  N      -3.328812     -4.747145      5.190827
  C      -2.277791     -5.627352      4.671007
  C      -2.919994     -6.745550      3.855032
  H      -1.668571     -6.089619      5.466875
  H      -1.587397     -5.073361      4.014508
  H      -3.503359     -7.386283      4.527079
  H      -2.170024     -7.377782      3.350506
  H      -6.834940     -7.205457      4.081306
  H      -5.339811     -6.956077      4.960947
  H      -5.718644     -6.587270      1.949564
  H      -4.963972     -8.010944      2.744068
  H      -2.063533     -4.700159      0.386254
  H      -3.793349     -4.289009      0.467222
  H      -2.269287     -6.678902      1.511860
  H      -3.866837     -6.606056      0.743813
  C       1.833824     -1.378152      3.128186
  N       0.586214     -0.637738      2.970592
  C      -0.494772     -1.137344      3.823739
  C      -1.106962     -2.478418      3.404088
  C      -1.859822     -2.620112      2.053112
  C      -0.796719     -2.736072      0.921923
  C      -1.256211     -2.486517     -0.526580
  C      -2.125173     -1.234594     -0.658352
  C      -3.269593     -1.266134      0.354228
  C      -2.705879     -1.352982      1.771587
  C     -10.155722     -7.844393      5.563661
  N      -8.702203     -7.879066      5.443244
  C      -8.021816     -6.867096      6.255618
  C      -8.173091     -5.418598      5.783376
  C      -7.655316     -4.898639      4.383805
  C      -8.544863     -5.512807      3.259303
  C      -8.525806     -4.696891      1.973144
  C      -9.287772     -3.380887      2.179721
  C      -8.980598     -2.733109      3.513794
  C      -8.074665     -3.400789      4.504032
  C      -2.507768     -0.324481      7.108541
  N      -2.472690     -1.715872      6.666211
  C      -2.256774     -2.653233      7.769786
  C      -2.187154     -4.110392      7.325076
  C      -3.457167     -4.765838      6.665806
  C      -3.581000     -6.220922      7.212562
  C      -3.692392     -6.317975      8.748032
  C      -4.455351     -5.129474      9.358764
  C      -5.461724     -4.593824      8.343530
  C      -4.784345     -4.062656      7.063248
  H       2.150794     -1.488953      4.187944
  H       2.635655     -0.869062      2.576003
  H       1.729719     -2.388580      2.706225
  H       0.753570      0.343551      3.195954
  H      -0.130725     -1.260107      4.873405
  H      -1.276955     -0.363462      3.853320
  H      -0.330806     -3.261963      3.429937
  H      -1.828647     -2.765730      4.188002
  H      -0.297475     -3.716365      1.008143
  H      -0.038062     -1.974140      1.157340
  H      -0.362252     -2.394034     -1.165745
  H      -1.827165     -3.339779     -0.921779
  H      -2.509178     -1.147592     -1.687661
  H      -1.510757     -0.334988     -0.471383
  H      -3.883613     -0.354613      0.261876
  H      -3.942338     -2.118401      0.164335
  H      -3.529214     -1.305498      2.493935
  H      -2.072356     -0.463049      1.930641
  H     -10.515334     -7.841696      6.615606
  H     -10.555023     -6.944919      5.073629
  H     -10.585631     -8.716886      5.052420
  H      -8.370638     -8.799038      5.737107
  H      -8.397066     -6.880573      7.305550
  H      -6.958446     -7.133271      6.307305
  H      -7.656098     -4.811614      6.543275
  H      -9.240105     -5.139512      5.859898
  H      -8.250004     -6.551402      3.071723
  H      -9.586776     -5.558767      3.622220
  H      -8.996220     -5.260791      1.152752
  H      -7.482866     -4.509409      1.677106
  H     -10.371638     -3.580226      2.134774
  H      -9.059898     -2.663750      1.371757
  H      -9.768521     -2.089333      3.916655
  H      -7.585531     -1.414613      4.247736
  H      -6.349903     -2.808106      2.195326
  H      -8.261090     -3.109070      5.541765
  H      -3.396412     -0.161693      7.737566
  H      -2.583385      0.339432      6.235655
  H      -1.617991     -0.025999      7.699323
  H      -1.707762     -1.831806      5.997013
  H      -3.078376     -2.508910      8.491336
  H      -1.322851     -2.410697      8.323025
  H      -1.352044     -4.220146      6.613941
  H      -1.885644     -4.683313      8.215761
  H      -2.735590     -6.840270      6.881333
  H      -4.481960     -6.655794      6.752680
  H      -4.214335     -7.257117      8.995044
  H      -2.694278     -6.399895      9.206130
  H      -4.958464     -5.433845     10.289630
  H      -3.752845     -4.326884      9.635546
  H      -6.082270     -3.801057      8.790468
  H      -6.156334     -5.410123      8.083464
  H      -4.621428     -2.982201      7.165660
  H      -5.460669     -4.222354      6.208763
  N      -4.605411     -2.190343      4.619461
  H      -5.545882     -2.206702      5.020184
  H      -4.552217     -1.358188      4.029338
  H      -3.912017     -2.095251      5.393362
  N      -5.461087     -3.318282      2.261197
  N      -7.597192     -2.262008      3.671848
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.959559613110
  N      -2.669992     -3.850515      2.238749
  C      -2.914969     -4.664643      1.066663
  C      -3.197845     -6.115304      1.478890
  N      -3.844777     -6.184973      2.821872
  C      -5.135953     -6.923819      2.825181
  C      -5.919303     -6.584036      4.090505
  N      -6.203257     -5.155956      4.200113
  Mo     -4.386651     -4.089849      3.445559
  N      -3.327096     -4.747757      5.194365
  C      -2.273660     -5.625738      4.676050
  C      -2.911550     -6.744737      3.857891
  H      -1.665602     -6.087432      5.473144
  H      -1.583231     -5.070613      4.020697
  H      -3.495870     -7.386510      4.528090
  H      -2.158243     -7.375732      3.356571
  H      -6.827218     -7.206493      4.076063
  H      -5.333856     -6.953734      4.958465
  H      -5.704858     -6.591270      1.945128
  H      -4.952897     -8.013838      2.743977
  H      -2.047856     -4.701210      0.390132
  H      -3.777985     -4.290940      0.466093
  H      -2.255529     -6.679948      1.514491
  H      -3.852111     -6.607706      0.744297
  C       1.850246     -1.396089      3.126309
  N       0.605286     -0.648955      2.980326
  C      -0.474321     -1.150081      3.833742
  C      -1.092574     -2.486757      3.408041
  C      -1.850706     -2.619393      2.059880
  C      -0.794765     -2.725401      0.921397
  C      -1.267133     -2.469556     -0.521791
  C      -2.139978     -1.218944     -0.640110
  C      -3.276469     -1.257571      0.381906
  C      -2.699515     -1.351139      1.793262
  C     -10.161249     -7.831799      5.569612
  N      -8.708574     -7.867191      5.439845
  C      -8.023038     -6.854921      6.247470
  C      -8.170267     -5.406809      5.771302
  C      -7.650747     -4.896771      4.368117
  C      -8.540633     -5.519444      3.249099
  C      -8.559190     -4.698411      1.965520
  C      -9.345167     -3.401317      2.192856
  C      -9.000546     -2.741384      3.510786
  C      -8.063968     -3.397635      4.480248
  C      -2.503552     -0.320476      7.087427
  N      -2.479656     -1.715195      6.654272
  C      -2.262561     -2.645752      7.763468
  C      -2.190394     -4.105838      7.328634
  C      -3.457395     -4.766776      6.668703
  C      -3.578189     -6.221287      7.216407
  C      -3.689541     -6.317013      8.752024
  C      -4.452684     -5.128523      9.361898
  C      -5.461848     -4.595683      8.347830
  C      -4.786811     -4.067096      7.064987
  H       2.170598     -1.517071      4.183935
  H       2.651961     -0.885925      2.575098
  H       1.739588     -2.402400      2.696298
  H       0.778107      0.329847      3.212100
  H      -0.107513     -1.281335      4.881492
  H      -1.253955     -0.373977      3.870400
  H      -0.319481     -3.273512      3.427590
  H      -1.813124     -2.774709      4.192838
  H      -0.292233     -3.704673      0.999045
  H      -0.037036     -1.962125      1.155641
  H      -0.379043     -2.371505     -1.168329
  H      -1.839130     -3.322490     -0.916109
  H      -2.533602     -1.127628     -1.665407
  H      -1.524986     -0.319377     -0.454830
  H      -3.892401     -0.346405      0.299409
  H      -3.949135     -2.110033      0.192069
  H      -3.514049     -1.308260      2.525822
  H      -2.065668     -0.461065      1.950915
  H     -10.514088     -7.829486      6.623837
  H     -10.563724     -6.931917      5.082926
  H     -10.594637     -8.703935      5.060664
  H      -8.376206     -8.787646      5.731366
  H      -8.396058     -6.864133      7.298258
  H      -6.960321     -7.123353      6.297943
  H      -7.649115     -4.800085      6.528537
  H      -9.235754     -5.122187      5.848635
  H      -8.230117     -6.550987      3.049593
  H      -9.576884     -5.586473      3.623944
  H      -9.033893     -5.271479      1.154043
  H      -7.527589     -4.486845      1.647189
  H     -10.425167     -3.626279      2.189089
  H      -9.164501     -2.683385      1.373667
  H      -9.774365     -2.090326      3.929319
  H      -7.573227     -1.415209      4.172802
  H      -6.353851     -2.833181      2.190926
  H      -8.211726     -3.089066      5.519623
  H      -3.386550     -0.146870      7.721478
  H      -2.581211      0.337380      6.210079
  H      -1.607867     -0.023100      7.669766
  H      -1.718061     -1.839100      5.982601
  H      -3.083348     -2.496676      8.485018
  H      -1.327500     -2.400077      8.313600
  H      -1.353312     -4.218139      6.620169
  H      -1.889902     -4.672260      8.223746
  H      -2.731151     -6.838870      6.885951
  H      -4.478031     -6.658922      6.756745
  H      -4.211157     -7.256108      8.999932
  H      -2.691468     -6.397950      9.210408
  H      -4.953347     -5.432168     10.294349
  H      -3.750787     -4.324515      9.636008
  H      -6.081980     -3.802611      8.794626
  H      -6.156510     -5.412857      8.091019
  H      -4.626839     -2.985982      7.164053
  H      -5.462842     -4.231730      6.211306
  N      -4.623727     -2.196913      4.621120
  H      -5.560284     -2.229389      5.029955
  H      -4.586311     -1.363063      4.032309
  H      -3.926913     -2.094417      5.390991
  N      -5.456372     -3.329740      2.253836
  N      -7.611961     -2.272876      3.613494
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.960223260366
  N      -2.659954     -3.851171      2.238915
  C      -2.902577     -4.664901      1.066674
  C      -3.184769     -6.115964      1.479439
  N      -3.834362     -6.185335      2.820908
  C      -5.125369     -6.925765      2.822395
  C      -5.911805     -6.583543      4.084777
  N      -6.197865     -5.154974      4.189826
  Mo     -4.385087     -4.093316      3.443586
  N      -3.326923     -4.747898      5.197697
  C      -2.271097     -5.624148      4.681690
  C      -2.904497     -6.743467      3.860782
  H      -1.664759     -6.085854      5.480133
  H      -1.579217     -5.068336      4.028514
  H      -3.490582     -7.386168      4.528609
  H      -2.147892     -7.373236      3.362819
  H      -6.819802     -7.205895      4.069906
  H      -5.328246     -6.948897      4.955506
  H      -5.692731     -6.596359      1.940191
  H      -4.941062     -8.015719      2.744390
  H      -2.034693     -4.701762      0.390935
  H      -3.765327     -4.293226      0.464164
  H      -2.242020     -6.679773      1.517367
  H      -3.837514     -6.609802      0.744450
  C       1.870511     -1.425007      3.122093
  N       0.630371     -0.667592      2.991198
  C      -0.448548     -1.168940      3.844805
  C      -1.075383     -2.499051      3.410946
  C      -1.840581     -2.619377      2.065779
  C      -0.793268     -2.713730      0.918974
  C      -1.280059     -2.448353     -0.517325
  C      -2.156350     -1.198553     -0.618577
  C      -3.283140     -1.245740      0.414470
  C      -2.690725     -1.348414      1.818582
  C     -10.160511     -7.825434      5.574589
  N      -8.708560     -7.857546      5.435582
  C      -8.021291     -6.843419      6.239172
  C      -8.167806     -5.396329      5.758379
  C      -7.646845     -4.895211      4.351424
  C      -8.535731     -5.527160      3.237101
  C      -8.594261     -4.699230      1.957895
  C      -9.403514     -3.422258      2.208457
  C      -9.022175     -2.751322      3.509878
  C      -8.055636     -3.395293      4.457315
  C      -2.503419     -0.314043      7.065243
  N      -2.489768     -1.711954      6.641674
  C      -2.269603     -2.635464      7.756375
  C      -2.194124     -4.098264      7.330677
  C      -3.458714     -4.765548      6.671268
  C      -3.576264     -6.218549      7.222190
  C      -3.688511     -6.311671      8.757834
  C      -4.453371     -5.122973      9.365054
  C      -5.464081     -4.594125      8.350384
  C      -4.790495     -4.068871      7.065484
  H       2.195749     -1.559713      4.176604
  H       2.672660     -0.914770      2.571705
  H       1.749681     -2.425797      2.682100
  H       0.811236      0.307815      3.230913
  H      -0.079475     -1.310818      4.890494
  H      -1.224015     -0.389113      3.890066
  H      -0.307186     -3.290696      3.422086
  H      -1.796139     -2.788255      4.194900
  H      -0.287843     -3.692378      0.984981
  H      -0.035424     -1.950431      1.153090
  H      -0.398589     -2.343999     -1.171980
  H      -1.853997     -3.299765     -0.911931
  H      -2.561041     -1.101442     -1.638981
  H      -1.540581     -0.299377     -0.434175
  H      -3.901081     -0.334923      0.343414
  H      -3.956512     -2.097862      0.225646
  H      -3.494760     -1.311839      2.563104
  H      -2.055676     -0.458994      1.975503
  H     -10.506217     -7.824605      6.631199
  H     -10.568459     -6.925705      5.092016
  H     -10.595636     -8.697896      5.067732
  H      -8.373158     -8.777772      5.724410
  H      -8.393151     -6.850356      7.290333
  H      -6.958245     -7.110335      6.289117
  H      -7.644862     -4.789090      6.513810
  H      -9.232512     -5.108857      5.835403
  H      -8.207438     -6.550291      3.024354
  H      -9.564974     -5.618189      3.625450
  H      -9.071712     -5.280642      1.153918
  H      -7.575497     -4.460870      1.617293
  H     -10.477447     -3.672692      2.245992
  H      -9.269451     -2.703146      1.381629
  H      -9.781857     -2.094340      3.945141
  H      -7.563188     -1.419834      4.099340
  H      -6.357085     -2.855497      2.184678
  H      -8.166841     -3.070758      5.496608
  H      -3.380048     -0.131529      7.705590
  H      -2.585182      0.338329      6.184191
  H      -1.601528     -0.017090      7.638105
  H      -1.733157     -1.844488      5.966049
  H      -3.089031     -2.483247      8.478831
  H      -1.333466     -2.385017      8.302560
  H      -1.356228     -4.211844      6.623439
  H      -1.893303     -4.658527      8.229463
  H      -2.727488     -6.835095      6.893947
  H      -4.474622     -6.659544      6.762508
  H      -4.208768     -7.250950      9.007645
  H      -2.690387     -6.390149      9.216581
  H      -4.952456     -5.425108     10.298836
  H      -3.752873     -4.316774      9.636436
  H      -6.084194     -3.800073      8.795460
  H      -6.158692     -5.412449      8.097130
  H      -4.633332     -2.987027      7.160306
  H      -5.465435     -4.238738      6.211993
  N      -4.641311     -2.203729      4.624190
  H      -5.573343     -2.251312      5.041630
  H      -4.618861     -1.368844      4.036116
  H      -3.940415     -2.093490      5.389668
  N      -5.451025     -3.339670      2.243679
  N      -7.630139     -2.287003      3.558441
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.960881329642
  N      -2.653105     -3.848747      2.239821
  C      -2.892491     -4.662905      1.067630
  C      -3.174611     -6.113992      1.480939
  N      -3.826150     -6.183792      2.821676
  C      -5.115709     -6.927519      2.822042
  C      -5.905184     -6.583564      4.081900
  N      -6.193761     -5.155227      4.182477
  Mo     -4.383214     -4.093589      3.441311
  N      -3.327037     -4.744528      5.200058
  C      -2.268532     -5.619142      4.686464
  C      -2.897327     -6.739722      3.863888
  H      -1.662825     -6.079936      5.485963
  H      -1.575876     -5.062318      4.035038
  H      -3.483467     -7.384128      4.530089
  H      -2.137919     -7.367343      3.367588
  H      -6.812184     -7.207456      4.067204
  H      -5.322492     -6.944226      4.955088
  H      -5.682481     -6.602607      1.937814
  H      -4.927782     -8.017036      2.747429
  H      -2.023226     -4.700211      0.393369
  H      -3.754382     -4.292416      0.462936
  H      -2.231868     -6.677692      1.520349
  H      -3.826252     -6.608055      0.745074
  C       1.889721     -1.455029      3.115522
  N       0.655818     -0.685532      2.998750
  C      -0.423053     -1.184874      3.853469
  C      -1.059654     -2.508353      3.413854
  C      -1.831830     -2.617693      2.071473
  C      -0.791949     -2.704143      0.918000
  C      -1.290945     -2.433131     -0.512682
  C      -2.169289     -1.183728     -0.601208
  C      -3.286635     -1.235222      0.441916
  C      -2.681022     -1.343702      1.839809
  C     -10.158995     -7.824635      5.574134
  N      -8.707323     -7.852703      5.431151
  C      -8.021397     -6.836035      6.232415
  C      -8.166579     -5.390497      5.746348
  C      -7.643505     -4.895773      4.337440
  C      -8.530867     -5.533601      3.224976
  C      -8.624883     -4.695302      1.954053
  C      -9.457743     -3.439998      2.231059
  C      -9.041109     -2.759577      3.516422
  C      -8.046791     -3.395312      4.440395
  C      -2.505175     -0.307678      7.041324
  N      -2.497482     -1.708775      6.628522
  C      -2.278381     -2.624537      7.750012
  C      -2.199866     -4.090181      7.334289
  C      -3.461048     -4.762194      6.673288
  C      -3.575098     -6.215016      7.225345
  C      -3.689269     -6.307594      8.760882
  C      -4.456071     -5.119115      9.366393
  C      -5.467785     -4.593604      8.351079
  C      -4.795639     -4.069645      7.065047
  H       2.219719     -1.603518      4.166710
  H       2.693338     -0.946326      2.565852
  H       1.757382     -2.450123      2.666093
  H       0.846093      0.286242      3.245772
  H      -0.051823     -1.335993      4.897169
  H      -1.193306     -0.400245      3.906505
  H      -0.296641     -3.304951      3.418068
  H      -1.780602     -2.797533      4.197571
  H      -0.283881     -3.682032      0.974680
  H      -0.033737     -1.940757      1.150986
  H      -0.415213     -2.325249     -1.174467
  H      -1.867288     -3.283611     -0.905742
  H      -2.583237     -1.083591     -1.617563
  H      -1.552877     -0.284530     -0.419101
  H      -3.905503     -0.324349      0.379335
  H      -3.961697     -2.086912      0.257588
  H      -3.476038     -1.310397      2.593981
  H      -2.042871     -0.456144      1.995222
  H     -10.501394     -7.824827      6.631833
  H     -10.570954     -6.925582      5.093529
  H     -10.593711     -8.697847      5.068277
  H      -8.369054     -8.772038      5.719422
  H      -8.394699     -6.840268      7.283023
  H      -6.958142     -7.101802      6.284638
  H      -7.642887     -4.782278      6.500435
  H      -9.230870     -5.100985      5.821634
  H      -8.185201     -6.548007      2.998931
  H      -9.553710     -5.649278      3.623270
  H      -9.101400     -5.280025      1.151847
  H      -7.617832     -4.430287      1.598115
  H     -10.523007     -3.717511      2.307738
  H      -9.370497     -2.717444      1.401271
  H      -9.785948     -2.096360      3.967812
  H      -7.555312     -1.427837      4.041001
  H      -6.360572     -2.876288      2.177766
  H      -8.122246     -3.058405      5.479114
  H      -3.378784     -0.118239      7.683786
  H      -2.588255      0.338799      6.156099
  H      -1.600198     -0.009632      7.608668
  H      -1.742986     -1.850222      5.952465
  H      -3.099040     -2.468939      8.470394
  H      -1.343530     -2.368596      8.295718
  H      -1.358648     -4.207715      6.631664
  H      -1.903128     -4.644426      8.238148
  H      -2.724460     -6.829928      6.898721
  H      -4.471695     -6.658626      6.764504
  H      -4.208861     -7.247143      9.010854
  H      -2.691487     -6.384786      9.220611
  H      -4.954251     -5.420310     10.300931
  H      -3.756868     -4.311126      9.635964
  H      -6.088525     -3.799271      8.794898
  H      -6.161739     -5.413197      8.099875
  H      -4.642558     -2.986956      7.156453
  H      -5.468998     -4.244726      6.211353
  N      -4.655082     -2.206439      4.625245
  H      -5.580821     -2.265544      5.054973
  H      -4.648362     -1.371351      4.037137
  H      -3.947113     -2.088456      5.383772
  N      -5.446488     -3.347105      2.235012
  N      -7.646794     -2.301167      3.514163
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.961509694087
  N      -2.651929     -3.840552      2.236284
  C      -2.889935     -4.656300      1.065069
  C      -3.166879     -6.106825      1.482020
  N      -3.820438     -6.177688      2.823370
  C      -5.106299     -6.929563      2.823576
  C      -5.897573     -6.582280      4.079364
  N      -6.190947     -5.155170      4.173139
  Mo     -4.384998     -4.090007      3.436206
  N      -3.332364     -4.736040      5.200592
  C      -2.269971     -5.609609      4.692428
  C      -2.891918     -6.731882      3.867885
  H      -1.665151     -6.069078      5.493568
  H      -1.573627     -5.052510      4.045094
  H      -3.478285     -7.379083      4.531515
  H      -2.129429     -7.355642      3.372182
  H      -6.802118     -7.209890      4.067356
  H      -5.314169     -6.932603      4.956543
  H      -5.675759     -6.616930      1.936678
  H      -4.906705     -8.017190      2.755673
  H      -2.022222     -4.691895      0.388533
  H      -3.754844     -4.288710      0.462751
  H      -2.222517     -6.667269      1.524896
  H      -3.815368     -6.604215      0.745334
  C       1.922896     -1.526868      3.104625
  N       0.705170     -0.730112      3.011827
  C      -0.377637     -1.220010      3.867128
  C      -1.035415     -2.528234      3.416347
  C      -1.820919     -2.615253      2.077434
  C      -0.793467     -2.691599      0.913804
  C      -1.309730     -2.406636     -0.506801
  C      -2.187047     -1.154980     -0.572874
  C      -3.288011     -1.211650      0.486456
  C      -2.661959     -1.331694      1.874264
  C     -10.146398     -7.842153      5.569044
  N      -8.694707     -7.857098      5.422425
  C      -8.017906     -6.835321      6.224406
  C      -8.167588     -5.393004      5.731690
  C      -7.641737     -4.900346      4.321986
  C      -8.523904     -5.545513      3.207453
  C      -8.661487     -4.691592      1.950037
  C      -9.514261     -3.457662      2.258761
  C      -9.062754     -2.772867      3.530748
  C      -8.040998     -3.399742      4.429708
  C      -2.523148     -0.291114      7.002294
  N      -2.514986     -1.695931      6.604812
  C      -2.293337     -2.599937      7.735895
  C      -2.207972     -4.068833      7.332077
  C      -3.466734     -4.749477      6.673511
  C      -3.572105     -6.200861      7.231370
  C      -3.688651     -6.291109      8.766601
  C      -4.464338     -5.104857      9.367389
  C      -5.476176     -4.588607      8.347887
  C      -4.806265     -4.064199      7.062017
  H       2.260850     -1.702079      4.149229
  H       2.731976     -1.025435      2.556162
  H       1.764969     -2.510731      2.639255
  H       0.915520      0.234043      3.271860
  H      -0.006253     -1.387672      4.908402
  H      -1.134666     -0.423185      3.932593
  H      -0.284797     -3.336165      3.407597
  H      -1.760773     -2.817526      4.195160
  H      -0.285220     -3.670522      0.951774
  H      -0.030264     -1.933107      1.147209
  H      -0.442206     -2.295633     -1.178895
  H      -1.893047     -3.252357     -0.899699
  H      -2.614717     -1.048555     -1.582690
  H      -1.568537     -0.257044     -0.392118
  H      -3.907603     -0.300280      0.436135
  H      -3.967677     -2.061518      0.314032
  H      -3.442712     -1.303998      2.643252
  H      -2.015217     -0.450302      2.029141
  H     -10.484508     -7.846766      6.628189
  H     -10.567301     -6.944314      5.093307
  H     -10.577386     -8.716761      5.062721
  H      -8.348322     -8.773947      5.708730
  H      -8.396039     -6.841763      7.272949
  H      -6.952437     -7.092653      6.280985
  H      -7.649146     -4.782362      6.487312
  H      -9.233318     -5.107514      5.801098
  H      -8.150511     -6.546793      2.966563
  H      -9.537302     -5.697897      3.618102
  H      -9.136983     -5.274939      1.145858
  H      -7.667941     -4.395407      1.578340
  H     -10.569497     -3.759085      2.370894
  H      -9.465553     -2.726907      1.434443
  H      -9.792512     -2.108192      4.004439
  H      -7.550676     -1.446226      4.000192
  H      -6.364391     -2.888415      2.167632
  H      -8.090439     -3.053273      5.466936
  H      -3.394352     -0.101652      7.648039
  H      -2.612201      0.349234      6.113537
  H      -1.616246      0.013119      7.563099
  H      -1.765572     -1.849841      5.926118
  H      -3.115664     -2.445403      8.454558
  H      -1.362270     -2.329936      8.280588
  H      -1.365233     -4.189483      6.632156
  H      -1.913517     -4.616149      8.240886
  H      -2.718192     -6.813619      6.908494
  H      -4.465305     -6.650386      6.769118
  H      -4.202131     -7.233092      9.019048
  H      -2.690269     -6.360904      9.226220
  H      -4.962349     -5.404740     10.302281
  H      -3.770519     -4.291223      9.634676
  H      -6.100975     -3.794520      8.787200
  H      -6.166522     -5.412390      8.099250
  H      -4.660940     -2.980024      7.147981
  H      -5.476291     -4.246936      6.207157
  N      -4.670224     -2.206397      4.626113
  H      -5.588479     -2.271249      5.070166
  H      -4.676955     -1.374393      4.033626
  H      -3.952241     -2.077485      5.375476
  N      -5.443792     -3.349000      2.220535
  N      -7.666109     -2.321584      3.483557
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.962133284461
  N      -2.649035     -3.834793      2.241357
  C      -2.880234     -4.651192      1.069261
  C      -3.159781     -6.102270      1.483398
  N      -3.815970     -6.175712      2.823525
  C      -5.099241     -6.930344      2.820530
  C      -5.895167     -6.586283      4.075856
  N      -6.189103     -5.160032      4.169394
  Mo     -4.380442     -4.087246      3.433430
  N      -3.329854     -4.730495      5.199983
  C      -2.266484     -5.604131      4.692708
  C      -2.886704     -6.728018      3.868458
  H      -1.661114     -6.062199      5.494110
  H      -1.571387     -5.046486      4.045002
  H      -3.471895     -7.376102      4.532164
  H      -2.123424     -7.350954      3.372798
  H      -6.798487     -7.215780      4.061297
  H      -5.313058     -6.938739      4.953300
  H      -5.666088     -6.617014      1.932258
  H      -4.897562     -8.017702      2.751953
  H      -2.008348     -4.687210      0.397736
  H      -3.741291     -4.281969      0.462338
  H      -2.215915     -6.663669      1.526673
  H      -3.806810     -6.597065      0.743797
  C       1.941176     -1.552920      3.095710
  N       0.729588     -0.745047      3.011302
  C      -0.353054     -1.230610      3.869901
  C      -1.021729     -2.533437      3.419326
  C      -1.814607     -2.611098      2.084853
  C      -0.795015     -2.684857      0.914485
  C      -1.322774     -2.398074     -0.502163
  C      -2.199713     -1.145627     -0.559051
  C      -3.290641     -1.201295      0.510237
  C      -2.652901     -1.324886      1.892074
  C     -10.146631     -7.844265      5.565352
  N      -8.694868     -7.857038      5.421147
  C      -8.019764     -6.832206      6.220721
  C      -8.165924     -5.391734      5.722927
  C      -7.638648     -4.904818      4.313403
  C      -8.521348     -5.553183      3.200233
  C      -8.685943     -4.692161      1.952533
  C      -9.560545     -3.480489      2.286334
  C      -9.078132     -2.780940      3.538910
  C      -8.031879     -3.404018      4.415421
  C      -2.517632     -0.284512      6.992613
  N      -2.512439     -1.690674      6.599657
  C      -2.299548     -2.592171      7.734393
  C      -2.213852     -4.062614      7.336361
  C      -3.467699     -4.744239      6.673542
  C      -3.573628     -6.196560      7.231578
  C      -3.695472     -6.284380      8.766923
  C      -4.473731     -5.098243      9.364261
  C      -5.482662     -4.583291      8.341356
  C      -4.809043     -4.060546      7.056216
  H       2.281338     -1.736495      4.138114
  H       2.752867     -1.055352      2.547344
  H       1.773551     -2.532622      2.625046
  H       0.949726      0.215740      3.275793
  H       0.022018     -1.404135      4.908769
  H      -1.103981     -0.428364      3.940757
  H      -0.275650     -3.345424      3.405402
  H      -1.743832     -2.820790      4.202656
  H      -0.285223     -3.663108      0.945882
  H      -0.031082     -1.925932      1.143984
  H      -0.461075     -2.286647     -1.181468
  H      -1.910100     -3.243182     -0.890614
  H      -2.635768     -1.037564     -1.565271
  H      -1.579043     -0.248087     -0.383034
  H      -3.908465     -0.288401      0.468209
  H      -3.973038     -2.050531      0.343786
  H      -3.426075     -1.294371      2.668246
  H      -1.999843     -0.447442      2.043724
  H     -10.487282     -7.847564      6.623637
  H     -10.568238     -6.948679      5.086174
  H     -10.574467     -8.720938      5.059781
  H      -8.346431     -8.771871      5.711306
  H      -8.399769     -6.831816      7.268738
  H      -6.955273     -7.092960      6.281265
  H      -7.645029     -4.778492      6.474914
  H      -9.231084     -5.103189      5.790917
  H      -8.133507     -6.546388      2.949212
  H      -9.529755     -5.727543      3.613313
  H      -9.159042     -5.274713      1.146577
  H      -7.701512     -4.376274      1.574873
  H     -10.602867     -3.810506      2.433740
  H      -9.559801     -2.749186      1.460503
  H      -9.793066     -2.105945      4.019856
  H      -7.550760     -1.452428      3.949578
  H      -6.368638     -2.908649      2.161294
  H      -8.046377     -3.049990      5.451221
  H      -3.390754     -0.089325      7.633993
  H      -2.601248      0.352267      6.100614
  H      -1.611621      0.018785      7.555436
  H      -1.759421     -1.849322      5.926288
  H      -3.126787     -2.433597      8.446680
  H      -1.371852     -2.322032      8.284854
  H      -1.365069     -4.189403      6.644451
  H      -1.927754     -4.606941      8.249668
  H      -2.718150     -6.808129      6.911706
  H      -4.464974     -6.647200      6.767027
  H      -4.210387     -7.226150      9.017956
  H      -2.699193     -6.353848      9.231090
  H      -4.975456     -5.398060     10.297234
  H      -3.781053     -4.284539      9.633976
  H      -6.108990     -3.789234      8.778315
  H      -6.171831     -5.407422      8.090930
  H      -4.666320     -2.975783      7.140605
  H      -5.476244     -4.246718      6.199974
  N      -4.676145     -2.205283      4.622758
  H      -5.586429     -2.276954      5.082509
  H      -4.700833     -1.373083      4.031005
  H      -3.949617     -2.070866      5.363176
  N      -5.439806     -3.353572      2.217027
  N      -7.683048     -2.333940      3.445976
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.962716317181
  N      -2.649426     -3.827152      2.243323
  C      -2.874701     -4.644543      1.070610
  C      -3.151128     -6.096990      1.483446
  N      -3.809750     -6.173305      2.822354
  C      -5.088953     -6.934843      2.818669
  C      -5.888622     -6.592276      4.073006
  N      -6.186503     -5.166635      4.162539
  Mo     -4.384295     -4.087389      3.427787
  N      -3.331915     -4.722698      5.196974
  C      -2.264998     -5.593730      4.692928
  C      -2.879062     -6.720802      3.868626
  H      -1.659594     -6.048453      5.496204
  H      -1.570541     -5.035265      4.045794
  H      -3.461985     -7.371748      4.531493
  H      -2.112213     -7.340075      3.373771
  H      -6.790226     -7.224317      4.058260
  H      -5.306852     -6.942318      4.951651
  H      -5.655831     -6.625826      1.928874
  H      -4.881386     -8.021267      2.752528
  H      -2.001493     -4.678203      0.400592
  H      -3.735835     -4.277180      0.462505
  H      -2.205430     -6.655267      1.528838
  H      -3.794714     -6.593560      0.742114
  C       1.967233     -1.608657      3.093642
  N       0.767982     -0.781137      3.021660
  C      -0.318183     -1.257147      3.881309
  C      -1.004325     -2.548981      3.426000
  C      -1.805170     -2.608219      2.095459
  C      -0.795428     -2.674994      0.916930
  C      -1.336865     -2.376967     -0.492444
  C      -2.210444     -1.121455     -0.532021
  C      -3.288703     -1.179294      0.549825
  C      -2.634563     -1.313780      1.922638
  C     -10.143666     -7.851408      5.568181
  N      -8.692384     -7.857471      5.419604
  C      -8.019492     -6.828705      6.215997
  C      -8.165719     -5.390314      5.712843
  C      -7.635893     -4.909294      4.302433
  C      -8.519806     -5.561742      3.191273
  C      -8.721186     -4.692223      1.955370
  C      -9.607354     -3.497698      2.318054
  C      -9.088840     -2.787988      3.550004
  C      -8.019578     -3.407275      4.401816
  C      -2.527121     -0.268587      6.957113
  N      -2.524944     -1.677899      6.575918
  C      -2.315346     -2.570203      7.718558
  C      -2.223259     -4.043500      7.333384
  C      -3.471284     -4.734741      6.670699
  C      -3.567209     -6.187062      7.230841
  C      -3.690062     -6.273167      8.766308
  C      -4.477772     -5.092517      9.361335
  C      -5.489556     -4.586507      8.336814
  C      -4.818174     -4.061168      7.051275
  H       2.309301     -1.806293      4.132840
  H       2.784227     -1.119313      2.545748
  H       1.781971     -2.581436      2.615468
  H       1.004283      0.173734      3.293550
  H       0.057351     -1.441084      4.918214
  H      -1.058174     -0.445322      3.958098
  H      -0.267857     -3.369427      3.403682
  H      -1.726874     -2.833960      4.210035
  H      -0.286730     -3.654080      0.935249
  H      -0.027886     -1.919377      1.145678
  H      -0.482143     -2.263811     -1.180171
  H      -1.931009     -3.217858     -0.879736
  H      -2.657789     -1.006422     -1.532544
  H      -1.584899     -0.226734     -0.358486
  H      -3.904491     -0.264572      0.520249
  H      -3.974635     -2.026638      0.388750
  H      -3.395251     -1.282053      2.710753
  H      -1.972058     -0.442993      2.071984
  H     -10.481355     -7.856350      6.627371
  H     -10.570895     -6.957777      5.090331
  H     -10.568798     -8.730022      5.063662
  H      -8.338330     -8.769960      5.710172
  H      -8.400749     -6.824041      7.263537
  H      -6.954980     -7.088797      6.278956
  H      -7.645694     -4.773987      6.462930
  H      -9.230978     -5.101293      5.777630
  H      -8.112203     -6.542740      2.924087
  H      -9.518648     -5.765939      3.612965
  H      -9.201151     -5.274498      1.153357
  H      -7.749459     -4.357506      1.561632
  H     -10.636989     -3.847163      2.503794
  H      -9.650334     -2.767830      1.492094
  H      -9.786065     -2.103875      4.043668
  H      -7.542597     -1.461806      3.901924
  H      -6.376727     -2.931072      2.138896
  H      -8.005128     -3.043916      5.434672
  H      -3.399788     -0.066343      7.596953
  H      -2.609759      0.360787      6.059747
  H      -1.620344      0.037639      7.517163
  H      -1.772368     -1.845266      5.904186
  H      -3.146811     -2.408694      8.425381
  H      -1.391252     -2.292447      8.271487
  H      -1.370410     -4.174310      6.647093
  H      -1.940849     -4.579316      8.252856
  H      -2.706949     -6.792719      6.912825
  H      -4.454656     -6.645033      6.765953
  H      -4.198595     -7.218338      9.017854
  H      -2.693932     -6.334692      9.231920
  H      -4.978123     -5.395010     10.294190
  H      -3.791557     -4.273267      9.630752
  H      -6.121715     -3.796253      8.772120
  H      -6.172850     -5.415718      8.086770
  H      -4.684458     -2.975128      7.133501
  H      -5.482951     -4.254667      6.194795
  N      -4.701786     -2.208351      4.613881
  H      -5.604386     -2.294039      5.086581
  H      -4.749824     -1.379563      4.018761
  H      -3.967977     -2.058212      5.344047
  N      -5.443373     -3.364598      2.204616
  N      -7.694991     -2.347835      3.411174
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.963302647287
  N      -2.651923     -3.816304      2.245493
  C      -2.870158     -4.634458      1.071857
  C      -3.143306     -6.089059      1.481878
  N      -3.804738     -6.169329      2.819136
  C      -5.079507     -6.937494      2.813225
  C      -5.881947     -6.599227      4.067555
  N      -6.182698     -5.174587      4.156662
  Mo     -4.386148     -4.085443      3.421183
  N      -3.332874     -4.712332      5.192123
  C      -2.264534     -5.584078      4.692592
  C      -2.874036     -6.713112      3.867708
  H      -1.661665     -6.036772      5.498814
  H      -1.568033     -5.027535      4.046884
  H      -3.456145     -7.365920      4.529438
  H      -2.104014     -7.329995      3.374673
  H      -6.782769     -7.232507      4.051538
  H      -5.300669     -6.950759      4.945871
  H      -5.646204     -6.630165      1.922701
  H      -4.866762     -8.022952      2.747422
  H      -1.995793     -4.664796      0.403497
  H      -3.731591     -4.268282      0.463279
  H      -2.195472     -6.643737      1.528810
  H      -3.783236     -6.587040      0.738435
  C       2.008940     -1.691296      3.086524
  N       0.826281     -0.838345      3.030768
  C      -0.263485     -1.300701      3.893228
  C      -0.976500     -2.575513      3.431582
  C      -1.792468     -2.605889      2.109623
  C      -0.801569     -2.660341      0.915753
  C      -1.367384     -2.340573     -0.479875
  C      -2.235716     -1.080543     -0.487548
  C      -3.293251     -1.146547      0.614242
  C      -2.611898     -1.301105      1.971231
  C     -10.135639     -7.867031      5.569442
  N      -8.685044     -7.863695      5.415724
  C      -8.015313     -6.830972      6.210088
  C      -8.165057     -5.394278      5.703854
  C      -7.632136     -4.918090      4.292936
  C      -8.513448     -5.578826      3.182461
  C      -8.755961     -4.703575      1.959181
  C      -9.651989     -3.526276      2.349858
  C      -9.103048     -2.802912      3.559887
  C      -8.010757     -3.416111      4.388270
  C      -2.540964     -0.247459      6.916095
  N      -2.539969     -1.659866      6.547378
  C      -2.332619     -2.542115      7.698339
  C      -2.233315     -4.018595      7.328308
  C      -3.475291     -4.719069      6.665775
  C      -3.567007     -6.169588      7.231604
  C      -3.694587     -6.249009      8.767023
  C      -4.490282     -5.070426      9.354485
  C      -5.500799     -4.572660      8.324651
  C      -4.826134     -4.049995      7.039462
  H       2.352975     -1.905861      4.121689
  H       2.832537     -1.213306      2.538535
  H       1.800992     -2.655171      2.599913
  H       1.084777      0.107988      3.312085
  H       0.114024     -1.499872      4.926491
  H      -0.987056     -0.475239      3.979544
  H      -0.254828     -3.408384      3.393624
  H      -1.697266     -2.856580      4.218824
  H      -0.295333     -3.640799      0.910848
  H      -0.027433     -1.910882      1.142849
  H      -0.525009     -2.222622     -1.181795
  H      -1.973081     -3.173511     -0.866473
  H      -2.702297     -0.951589     -1.477602
  H      -1.602353     -0.190767     -0.316539
  H      -3.906486     -0.229776      0.607855
  H      -3.984106     -1.991499      0.457836
  H      -3.353002     -1.271667      2.778329
  H      -1.937608     -0.439057      2.118066
  H     -10.470261     -7.876481      6.629515
  H     -10.570009     -6.975151      5.094684
  H     -10.556464     -8.747323      5.064136
  H      -8.323075     -8.773401      5.705308
  H      -8.397170     -6.823999      7.257412
  H      -6.950394     -7.088992      6.274393
  H      -7.648218     -4.773730      6.452884
  H      -9.231168     -5.107609      5.764675
  H      -8.079361     -6.543301      2.897018
  H      -9.499829     -5.820474      3.612307
  H      -9.243544     -5.287385      1.162965
  H      -7.797841     -4.349952      1.549381
  H     -10.667087     -3.895484      2.573334
  H      -9.737885     -2.801023      1.522835
  H      -9.786694     -2.112578      4.063588
  H      -7.546197     -1.475396      3.856635
  H      -6.385120     -2.951050      2.116803
  H      -7.970694     -3.044158      5.417774
  H      -3.413338     -0.038874      7.554467
  H      -2.624288      0.373324      6.012748
  H      -1.633714      0.063997      7.472550
  H      -1.788436     -1.835197      5.876453
  H      -3.168581     -2.377245      8.399179
  H      -1.412266     -2.256266      8.253664
  H      -1.375996     -4.154810      6.648492
  H      -1.955402     -4.544312      8.254908
  H      -2.703124     -6.772765      6.919205
  H      -4.450846     -6.633536      6.765711
  H      -4.199148     -7.195876      9.020545
  H      -2.699986     -6.303313      9.236787
  H      -4.992903     -5.372423     10.286324
  H      -3.809282     -4.246891      9.624274
  H      -6.137421     -3.783453      8.755050
  H      -6.180060     -5.405154      8.074997
  H      -4.697444     -2.962970      7.118172
  H      -5.487302     -4.249656      6.181461
  N      -4.722192     -2.209210      4.602017
  H      -5.617382     -2.305851      5.086865
  H      -4.791917     -1.385281      4.002182
  H      -3.982238     -2.044307      5.322701
  N      -5.446829     -3.372788      2.191134
  N      -7.713721     -2.365301      3.378620
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.963857350889
  N      -2.651628     -3.810472      2.246932
  C      -2.861165     -4.630484      1.072856
  C      -3.131694     -6.086737      1.481652
  N      -3.797792     -6.170022      2.816251
  C      -5.069714     -6.943504      2.805831
  C      -5.876745     -6.607948      4.057712
  N      -6.179291     -5.184171      4.147055
  Mo     -4.389823     -4.088532      3.412882
  N      -3.335440     -4.704932      5.186656
  C      -2.265123     -5.577399      4.693777
  C      -2.869674     -6.709400      3.869646
  H      -1.665114     -6.026934      5.503882
  H      -1.566344     -5.023505      4.048727
  H      -3.452752     -7.362327      4.530444
  H      -2.095920     -7.325254      3.381155
  H      -6.777595     -7.241421      4.038598
  H      -5.298302     -6.960532      4.937575
  H      -5.635107     -6.637582      1.913990
  H      -4.853040     -8.028121      2.740745
  H      -1.984781     -4.658497      0.407297
  H      -3.722079     -4.267354      0.461608
  H      -2.182259     -6.638492      1.531311
  H      -3.767840     -6.586364      0.736025
  C       2.044793     -1.756287      3.087995
  N       0.873634     -0.886819      3.043505
  C      -0.218796     -1.340110      3.907385
  C      -0.952101     -2.600934      3.437882
  C      -1.779716     -2.606719      2.122840
  C      -0.803864     -2.646605      0.917252
  C      -1.389894     -2.308184     -0.465311
  C      -2.254857     -1.045772     -0.445439
  C      -3.295640     -1.122239      0.671641
  C      -2.592012     -1.294886      2.015085
  C     -10.127246     -7.879367      5.573291
  N      -8.677640     -7.868433      5.411258
  C      -8.008875     -6.833029      6.202690
  C      -8.162872     -5.397310      5.694642
  C      -7.628812     -4.925469      4.281452
  C      -8.510999     -5.588400      3.171604
  C      -8.792595     -4.700639      1.964820
  C      -9.694500     -3.540523      2.389565
  C      -9.110704     -2.810715      3.578247
  C      -7.998324     -3.422643      4.377742
  C      -2.556553     -0.227018      6.867757
  N      -2.559709     -1.643088      6.513538
  C      -2.349755     -2.513552      7.673326
  C      -2.244589     -3.993812      7.319530
  C      -3.481619     -4.706183      6.659815
  C      -3.565523     -6.154176      7.231941
  C      -3.694848     -6.228290      8.767241
  C      -4.499339     -5.052682      9.348607
  C      -5.511121     -4.565305      8.315074
  C      -4.837433     -4.044312      7.028739
  H       2.389886     -1.982022      4.120396
  H       2.872346     -1.285643      2.539765
  H       1.822102     -2.714155      2.596095
  H       1.147291      0.053285      3.331655
  H       0.158864     -1.552497      4.937823
  H      -0.930110     -0.504948      4.001949
  H      -0.241827     -3.442798      3.386182
  H      -1.671535     -2.879449      4.227319
  H      -0.297634     -3.626750      0.891908
  H      -0.025767     -1.901214      1.144439
  H      -0.557841     -2.184245     -1.178445
  H      -2.003772     -3.135089     -0.851924
  H      -2.736834     -0.904652     -1.426305
  H      -1.616175     -0.159684     -0.275189
  H      -3.907429     -0.204595      0.685226
  H      -3.989556     -1.964642      0.516039
  H      -3.314684     -1.270188      2.839366
  H      -1.910037     -0.438516      2.159721
  H     -10.455812     -7.892901      6.635188
  H     -10.568729     -6.988161      5.103445
  H     -10.546816     -8.760351      5.068114
  H      -8.309133     -8.776340      5.698089
  H      -8.389169     -6.826258      7.250543
  H      -6.943168     -7.087837      6.265498
  H      -7.647918     -4.775211      6.443365
  H      -9.229403     -5.112402      5.754336
  H      -8.058382     -6.537026      2.862358
  H      -9.484058     -5.861831      3.611982
  H      -9.289545     -5.282762      1.173047
  H      -7.849143     -4.326767      1.538380
  H     -10.693790     -3.927541      2.652121
  H      -9.824982     -2.818164      1.566294
  H      -9.777154     -2.114068      4.096530
  H      -7.539741     -1.489183      3.820991
  H      -6.393897     -2.978478      2.086895
  H      -7.927691     -3.043352      5.403295
  H      -3.425322     -0.010226      7.508266
  H      -2.643530      0.384589      5.958577
  H      -1.646205      0.088765      7.416572
  H      -1.812018     -1.826992      5.840792
  H      -3.186435     -2.344253      8.372169
  H      -1.430315     -2.219345      8.225695
  H      -1.385189     -4.133891      6.643220
  H      -1.967155     -4.508040      8.252654
  H      -2.697337     -6.753591      6.923853
  H      -4.445676     -6.625533      6.766241
  H      -4.192988     -7.177617      9.023902
  H      -2.700499     -6.273879      9.238523
  H      -5.001529     -5.354726     10.280679
  H      -3.824728     -4.223296      9.616876
  H      -6.153141     -3.778105      8.741136
  H      -6.185204     -5.402982      8.067932
  H      -4.715688     -2.956250      7.103078
  H      -5.496200     -4.252287      6.170771
  N      -4.748175     -2.213156      4.586684
  H      -5.636254     -2.323760      5.081290
  H      -4.839121     -1.395323      3.981465
  H      -4.004184     -2.031303      5.299456
  N      -5.451544     -3.389437      2.172707
  N      -7.725601     -2.380968      3.354002
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.964362465766
  N      -2.654202     -3.801296      2.250068
  C      -2.853749     -4.623637      1.075668
  C      -3.121268     -6.081840      1.482130
  N      -3.791861     -6.170007      2.813915
  C      -5.060600     -6.948898      2.798961
  C      -5.873037     -6.616665      4.048462
  N      -6.176702     -5.194197      4.139372
  Mo     -4.393729     -4.089629      3.404832
  N      -3.337749     -4.695538      5.179899
  C      -2.265694     -5.569272      4.693372
  C      -2.865417     -6.704715      3.870783
  H      -1.667788     -6.015082      5.506925
  H      -1.565236     -5.018168      4.048251
  H      -3.448139     -7.358345      4.531112
  H      -2.088011     -7.318827      3.385709
  H      -6.773941     -7.250394      4.025854
  H      -5.297433     -6.971246      4.929710
  H      -5.624240     -6.643761      1.905884
  H      -4.839936     -8.032646      2.733960
  H      -1.975183     -4.648271      0.412832
  H      -3.714188     -4.263846      0.461780
  H      -2.170208     -6.630847      1.533498
  H      -3.753686     -6.581948      0.733641
  C       2.082140     -1.823528      3.086114
  N       0.922938     -0.937385      3.054346
  C      -0.170934     -1.382097      3.921134
  C      -0.926268     -2.627787      3.444112
  C      -1.766697     -2.606822      2.137866
  C      -0.807273     -2.634017      0.920237
  C      -1.415071     -2.279202     -0.448384
  C      -2.273704     -1.012913     -0.401662
  C      -3.296037     -1.096103      0.731866
  C      -2.569413     -1.287165      2.060498
  C     -10.114006     -7.899317      5.570612
  N      -8.665062     -7.878081      5.404798
  C      -8.001528     -6.838144      6.194813
  C      -8.162288     -5.403860      5.684486
  C      -7.626098     -4.934446      4.270572
  C      -8.509362     -5.599150      3.160698
  C      -8.835798     -4.701449      1.972096
  C      -9.736182     -3.553605      2.431569
  C      -9.117906     -2.818234      3.598702
  C      -7.986872     -3.431103      4.368868
  C      -2.571730     -0.207438      6.819716
  N      -2.576706     -1.626977      6.479922
  C      -2.368039     -2.485487      7.648905
  C      -2.257350     -3.969878      7.312856
  C      -3.488656     -4.691704      6.653081
  C      -3.568328     -6.137345      7.231082
  C      -3.698570     -6.205395      8.766437
  C      -4.507544     -5.029879      9.341882
  C      -5.520163     -4.551136      8.305317
  C      -4.847477     -4.033737      7.017040
  H       2.429152     -2.060781      4.115257
  H       2.913125     -1.360254      2.536854
  H       1.844496     -2.775222      2.589082
  H       1.212419     -0.004052      3.349459
  H       0.208155     -1.609117      4.947627
  H      -0.869143     -0.537082      4.026405
  H      -0.227601     -3.478282      3.377333
  H      -1.642361     -2.902784      4.238383
  H      -0.301245     -3.613524      0.875147
  H      -0.024553     -1.892838      1.145628
  H      -0.594507     -2.152128     -1.174161
  H      -2.039132     -3.100070     -0.831731
  H      -2.771828     -0.860140     -1.372587
  H      -1.627596     -0.131633     -0.234557
  H      -3.903485     -0.176094      0.765675
  H      -3.996078     -1.933895      0.578349
  H      -3.272379     -1.264662      2.901855
  H      -1.877919     -0.437409      2.200486
  H     -10.439806     -7.917527      6.633280
  H     -10.562792     -7.009698      5.104341
  H     -10.529097     -8.781724      5.064154
  H      -8.289161     -8.783455      5.690024
  H      -8.382252     -6.832402      7.242552
  H      -6.934700     -7.087574      6.258363
  H      -7.652395     -4.778535      6.433739
  H      -9.230196     -5.123770      5.740958
  H      -8.037243     -6.529163      2.824862
  H      -9.466828     -5.906826      3.611417
  H      -9.348964     -5.283387      1.190584
  H      -7.910027     -4.312125      1.522240
  H     -10.719809     -3.954061      2.731426
  H      -9.907776     -2.834676      1.612985
  H      -9.767349     -2.117114      4.132492
  H      -7.534579     -1.501995      3.792275
  H      -6.404389     -3.005510      2.060367
  H      -7.885000     -3.047409      5.390277
  H      -3.439968      0.017194      7.458196
  H      -2.658339      0.394804      5.904243
  H      -1.660965      0.112812      7.365166
  H      -1.829615     -1.818152      5.809010
  H      -3.207099     -2.310525      8.343457
  H      -1.450791     -2.183625      8.200567
  H      -1.393564     -4.116038      6.643601
  H      -1.984754     -4.471671      8.254217
  H      -2.697953     -6.735553      6.926943
  H      -4.446323     -6.613463      6.765874
  H      -4.193059     -7.155524      9.026964
  H      -2.704338     -6.245243      9.238515
  H      -5.009433     -5.329724     10.274867
  H      -3.836576     -4.196602      9.607367
  H      -6.165653     -3.764426      8.727072
  H      -6.190746     -5.392693      8.061861
  H      -4.729758     -2.944958      7.086871
  H      -5.504944     -4.248751      6.159754
  N      -4.772176     -2.212076      4.567460
  H      -5.652493     -2.333062      5.073235
  H      -4.882736     -1.402713      3.954487
  H      -4.023245     -2.013623      5.271320
  N      -5.458952     -3.404330      2.157601
  N      -7.737702     -2.394208      3.333669
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.964827345977
  N      -2.650024     -3.796817      2.252167
  C      -2.838670     -4.624045      1.079457
  C      -3.105333     -6.082522      1.486965
  N      -3.783554     -6.172125      2.814790
  C      -5.051172     -6.952888      2.792288
  C      -5.869930     -6.622882      4.037519
  N      -6.172372     -5.200998      4.131649
  Mo     -4.391802     -4.091786      3.398982
  N      -3.337185     -4.689911      5.177679
  C      -2.265451     -5.568141      4.698647
  C      -2.863604     -6.705364      3.877456
  H      -1.670997     -6.012323      5.515677
  H      -1.561047     -5.021505      4.054327
  H      -3.450756     -7.355789      4.537095
  H      -2.084725     -7.322166      3.398084
  H      -6.771764     -7.255263      4.008485
  H      -5.299592     -6.980345      4.921492
  H      -5.610927     -6.647841      1.896839
  H      -4.827976     -8.036012      2.727164
  H      -1.956491     -4.647845      0.421261
  H      -3.697077     -4.269006      0.459785
  H      -2.153831     -6.630390      1.543312
  H      -3.733262     -6.583543      0.735236
  C       2.110332     -1.864456      3.077530
  N       0.959353     -0.967647      3.060873
  C      -0.133750     -1.410429      3.929574
  C      -0.902006     -2.646016      3.445632
  C      -1.754328     -2.606860      2.147639
  C      -0.808606     -2.620449      0.920186
  C      -1.436048     -2.257646     -0.436673
  C      -2.294379     -0.991963     -0.368875
  C      -3.299798     -1.082885      0.779220
  C      -2.553296     -1.284284      2.094997
  C     -10.105816     -7.913565      5.563622
  N      -8.657505     -7.885898      5.393137
  C      -7.996594     -6.844423      6.183126
  C      -8.160398     -5.410385      5.672905
  C      -7.621678     -4.940512      4.259391
  C      -8.506440     -5.603140      3.147964
  C      -8.876165     -4.691445      1.981256
  C      -9.779215     -3.562966      2.480320
  C      -9.124919     -2.823499      3.624871
  C      -7.974106     -3.436629      4.362246
  C      -2.577495     -0.193426      6.781508
  N      -2.586479     -1.616250      6.455395
  C      -2.381137     -2.464304      7.632793
  C      -2.267559     -3.952227      7.310872
  C      -3.494308     -4.681282      6.650048
  C      -3.572489     -6.124335      7.234035
  C      -3.709033     -6.186492      8.769106
  C      -4.524815     -5.011275      9.336517
  C      -5.532951     -4.539233      8.292772
  C      -4.856208     -4.025154      7.005600
  H       2.461505     -2.114734      4.102176
  H       2.942052     -1.403531      2.527361
  H       1.861204     -2.809458      2.573253
  H       1.258986     -0.039794      3.363003
  H       0.247155     -1.649526      4.952453
  H      -0.824328     -0.560412      4.045431
  H      -0.209509     -3.500344      3.365635
  H      -1.613840     -2.921514      4.243377
  H      -0.297694     -3.596652      0.860324
  H      -0.025838     -1.878532      1.143288
  H      -0.626197     -2.125726     -1.173601
  H      -2.065014     -3.076893     -0.815354
  H      -2.807082     -0.833715     -1.331269
  H      -1.646071     -0.111498     -0.206189
  H      -3.906244     -0.162770      0.828200
  H      -4.002845     -1.918836      0.629876
  H      -3.239867     -1.265160      2.950070
  H      -1.857053     -0.437073      2.228485
  H     -10.427672     -7.936052      6.627458
  H     -10.559871     -7.023953      5.102242
  H     -10.519800     -8.795678      5.055862
  H      -8.277359     -8.790512      5.675102
  H      -8.376990     -6.841499      7.230945
  H      -6.928772     -7.089747      6.246117
  H      -7.653350     -4.785721      6.424452
  H      -9.228906     -5.132188      5.727430
  H      -8.018645     -6.514409      2.784016
  H      -9.448875     -5.941854      3.607197
  H      -9.399881     -5.270663      1.204693
  H      -7.969956     -4.279618      1.512145
  H     -10.742793     -3.982462      2.817464
  H      -9.996289     -2.843616      1.673228
  H      -9.755477     -2.117626      4.174821
  H      -7.529233     -1.515090      3.761763
  H      -6.408632     -3.033994      2.040590
  H      -7.835345     -3.049832      5.378070
  H      -3.445448      0.039621      7.417371
  H      -2.661451      0.400751      5.860514
  H      -1.666151      0.128717      7.324845
  H      -1.839137     -1.815860      5.787310
  H      -3.221942     -2.283643      8.323710
  H      -1.465545     -2.156679      8.183769
  H      -1.400088     -4.103081      6.647559
  H      -1.999535     -4.444533      8.258474
  H      -2.699498     -6.722297      6.936843
  H      -4.447037     -6.604589      6.766262
  H      -4.200585     -7.137339      9.032149
  H      -2.716222     -6.220567      9.244649
  H      -5.030999     -5.309522     10.267662
  H      -3.858156     -4.174879      9.603044
  H      -6.182673     -3.752275      8.707728
  H      -6.200050     -5.383823      8.050075
  H      -4.740903     -2.935927      7.071564
  H      -5.509421     -4.245750      6.146488
  N      -4.783780     -2.211733      4.555482
  H      -5.656144     -2.339595      5.072897
  H      -4.908586     -1.409062      3.936749
  H      -4.029904     -2.002362      5.251828
  N      -5.458042     -3.419165      2.144031
  N      -7.750809     -2.408669      3.314299
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.965267872643
  N      -2.650068     -3.788344      2.257006
  C      -2.827337     -4.620191      1.085747
  C      -3.091279     -6.079824      1.492512
  N      -3.776542     -6.172860      2.816378
  C      -5.041577     -6.957418      2.787772
  C      -5.867825     -6.629983      4.028886
  N      -6.169752     -5.208480      4.125080
  Mo     -4.393409     -4.092539      3.393339
  N      -3.338921     -4.682309      5.174218
  C      -2.265317     -5.561385      4.701365
  C      -2.859957     -6.702377      3.882932
  H      -1.671467     -6.001345      5.521027
  H      -1.560116     -5.016716      4.056427
  H      -3.448153     -7.351320      4.542993
  H      -2.078746     -7.319581      3.407625
  H      -6.770134     -7.261519      3.993084
  H      -5.302786     -6.990147      4.915606
  H      -5.597462     -6.653824      1.889458
  H      -4.814421     -8.039754      2.723281
  H      -1.942287     -4.641216      0.431182
  H      -3.684885     -4.270315      0.461664
  H      -2.138576     -6.625297      1.553436
  H      -3.713750     -6.581752      0.736813
  C       2.139467     -1.910683      3.065665
  N       0.998204     -1.001720      3.065910
  C      -0.093601     -1.441321      3.938000
  C      -0.876492     -2.666480      3.449498
  C      -1.741473     -2.606337      2.161727
  C      -0.811343     -2.608102      0.923311
  C      -1.460418     -2.237105     -0.420734
  C      -2.315091     -0.970168     -0.330416
  C      -3.299827     -1.064817      0.835304
  C      -2.530485     -1.277789      2.135568
  C     -10.095142     -7.934028      5.558202
  N      -8.647199     -7.896556      5.386700
  C      -7.993430     -6.848617      6.174021
  C      -8.162440     -5.417036      5.658681
  C      -7.618781     -4.947261      4.246891
  C      -8.503235     -5.608513      3.131904
  C      -8.921366     -4.687521      1.988195
  C      -9.819332     -3.571556      2.524274
  C      -9.130197     -2.827926      3.645672
  C      -7.963159     -3.442806      4.353371
  C      -2.581406     -0.179632      6.739090
  N      -2.595724     -1.606036      6.428096
  C      -2.394192     -2.442742      7.614188
  C      -2.279824     -3.934451      7.308228
  C      -3.501749     -4.670001      6.646426
  C      -3.577053     -6.111150      7.235449
  C      -3.717040     -6.167703      8.770564
  C      -4.538270     -4.993242      9.331942
  C      -5.544584     -4.528710      8.283214
  C      -4.866531     -4.017134      6.995837
  H       2.496016     -2.174611      4.085040
  H       2.971807     -1.453600      2.513133
  H       1.876484     -2.848297      2.554584
  H       1.309586     -0.079945      3.374654
  H       0.289830     -1.691673      4.957029
  H      -0.775374     -0.585588      4.063826
  H      -0.190943     -3.524993      3.355925
  H      -1.582580     -2.941488      4.252419
  H      -0.297170     -3.581524      0.848318
  H      -0.026883     -1.866761      1.142837
  H      -0.663222     -2.102664     -1.170889
  H      -2.096947     -3.053784     -0.792103
  H      -2.844793     -0.805990     -1.282611
  H      -1.661849     -0.091989     -0.175066
  H      -3.901947     -0.142757      0.900722
  H      -4.008762     -1.897415      0.693570
  H      -3.197921     -1.256507      3.005709
  H      -1.824871     -0.436523      2.258821
  H     -10.416034     -7.957735      6.622333
  H     -10.555759     -7.047716      5.096881
  H     -10.503820     -8.819075      5.051320
  H      -8.260749     -8.798062      5.669872
  H      -8.375746     -6.844660      7.221095
  H      -6.924372     -7.087725      6.239958
  H      -7.662389     -4.788709      6.411962
  H      -9.232507     -5.143810      5.706969
  H      -7.994980     -6.496008      2.737796
  H      -9.428355     -5.984074      3.596307
  H      -9.462907     -5.267113      1.224299
  H      -8.038300     -4.258556      1.491895
  H     -10.764807     -4.002741      2.896033
  H     -10.075662     -2.852993      1.728044
  H      -9.742886     -2.117859      4.209870
  H      -7.525661     -1.525136      3.734097
  H      -6.414511     -3.062910      2.014560
  H      -7.793924     -3.055508      5.364234
  H      -3.449530      0.063858      7.370835
  H      -2.661021      0.404949      5.811527
  H      -1.669608      0.144019      7.280816
  H      -1.848831     -1.815454      5.762448
  H      -3.236419     -2.254522      8.301318
  H      -1.479644     -2.130092      8.164100
  H      -1.407948     -4.092339      6.652266
  H      -2.018649     -4.416103      8.263124
  H      -2.702038     -6.708429      6.943368
  H      -4.448847     -6.595638      6.766683
  H      -4.205689     -7.119241      9.036476
  H      -2.724936     -6.196470      9.247959
  H      -5.046597     -5.290060     10.262341
  H      -3.875342     -4.153750      9.597959
  H      -6.198791     -3.742553      8.692663
  H      -6.207508     -5.377115      8.042200
  H      -4.754626     -2.927375      7.057926
  H      -5.516849     -4.244234      6.136341
  N      -4.798929     -2.208871      4.539251
  H      -5.665302     -2.341034      5.065255
  H      -4.934659     -1.414423      3.912587
  H      -4.041558     -1.989993      5.229329
  N      -5.461204     -3.434802      2.130937
  N      -7.762094     -2.419719      3.295589
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.965685971290
  N      -2.648117     -3.781273      2.261511
  C      -2.816375     -4.618924      1.093335
  C      -3.078548     -6.078705      1.501591
  N      -3.770367     -6.172338      2.821938
  C      -5.033568     -6.959033      2.787721
  C      -5.865832     -6.633576      4.025100
  N      -6.166625     -5.211789      4.123092
  Mo     -4.392963     -4.091487      3.392080
  N      -3.338128     -4.675101      5.175928
  C      -2.264218     -5.555929      4.707464
  C      -2.858238     -6.699724      3.892716
  H      -1.670296     -5.992630      5.528832
  H      -1.558597     -5.013572      4.061108
  H      -3.449293     -7.344538      4.554194
  H      -2.076822     -7.320333      3.422053
  H      -6.768938     -7.263603      3.982341
  H      -5.306026     -6.996335      4.914087
  H      -5.585382     -6.656954      1.886372
  H      -4.803594     -8.040856      2.724081
  H      -1.928817     -4.639325      0.442127
  H      -3.672882     -4.274111      0.464676
  H      -2.125272     -6.622642      1.567617
  H      -3.696303     -6.582127      0.743004
  C       2.158061     -1.934351      3.042307
  N       1.023249     -1.018131      3.062880
  C      -0.063886     -1.458923      3.940303
  C      -0.855244     -2.678287      3.449953
  C      -1.730705     -2.604750      2.170700
  C      -0.810967     -2.599208      0.924662
  C      -1.474368     -2.225942     -0.411453
  C      -2.327821     -0.959210     -0.308009
  C      -3.297470     -1.054851      0.870261
  C      -2.512497     -1.272090      2.160273
  C     -10.094701     -7.943723      5.540426
  N      -8.646375     -7.902179      5.372884
  C      -7.998089     -6.852446      6.162159
  C      -8.167243     -5.421741      5.644956
  C      -7.615842     -4.950949      4.236753
  C      -8.496445     -5.612381      3.116449
  C      -8.961201     -4.683586      1.996219
  C      -9.858286     -3.585116      2.568480
  C      -9.137536     -2.833850      3.664830
  C      -7.954817     -3.446603      4.345228
  C      -2.579320     -0.171445      6.715470
  N      -2.599192     -1.600224      6.414930
  C      -2.402617     -2.429086      7.607251
  C      -2.287635     -3.923130      7.312577
  C      -3.505290     -4.661725      6.648069
  C      -3.579405     -6.102189      7.238811
  C      -3.723590     -6.156650      8.773735
  C      -4.548672     -4.983353      9.331848
  C      -5.552378     -4.521725      8.279335
  C      -4.871471     -4.010515      6.993492
  H       2.523321     -2.211926      4.054994
  H       2.988010     -1.477454      2.485976
  H       1.883078     -2.864465      2.523907
  H       1.342843     -0.100988      3.376978
  H       0.324643     -1.717121      4.955381
  H      -0.740873     -0.601032      4.075660
  H      -0.173256     -3.538446      3.345988
  H      -1.555108     -2.955466      4.256966
  H      -0.292881     -3.569876      0.841754
  H      -0.026637     -1.856679      1.141239
  H      -0.686283     -2.090222     -1.170901
  H      -2.114968     -3.042259     -0.776118
  H      -2.869889     -0.793890     -1.253054
  H      -1.672404     -0.081372     -0.159836
  H      -3.897147     -0.131729      0.944330
  H      -4.009229     -1.886583      0.736844
  H      -3.167591     -1.245934      3.039783
  H      -1.800306     -0.435038      2.273709
  H     -10.418360     -7.969124      6.603688
  H     -10.556615     -7.058151      5.078842
  H     -10.499813     -8.829303      5.031663
  H      -8.258253     -8.802815      5.656345
  H      -8.384544     -6.848535      7.207642
  H      -6.928593     -7.088657      6.232516
  H      -7.673216     -4.792665      6.401737
  H      -9.238160     -5.150618      5.686166
  H      -7.966032     -6.474041      2.694342
  H      -9.403940     -6.026133      3.582472
  H      -9.515307     -5.264402      1.242245
  H      -8.102534     -4.233437      1.476780
  H     -10.782426     -4.031685      2.974156
  H     -10.156114     -2.868167      1.785505
  H      -9.734001     -2.118346      4.239321
  H      -7.526096     -1.535514      3.701201
  H      -6.418913     -3.091345      1.995629
  H      -7.757222     -3.057055      5.350141
  H      -3.448589      0.080947      7.342138
  H      -2.652466      0.406362      5.783193
  H      -1.667815      0.151532      7.258091
  H      -1.852121     -1.817655      5.752135
  H      -3.246956     -2.235481      8.290402
  H      -1.489591     -2.113328      8.158030
  H      -1.411394     -4.086450      6.663714
  H      -2.033812     -4.397575      8.273063
  H      -2.702682     -6.698713      6.950509
  H      -4.448808     -6.589174      6.768050
  H      -4.211201     -7.108716      9.039736
  H      -2.732520     -6.182953      9.253406
  H      -5.059823     -5.280563     10.260520
  H      -3.888086     -4.142561      9.599731
  H      -6.209686     -3.736387      8.685334
  H      -6.212598     -5.371949      8.037247
  H      -4.760672     -2.920491      7.054734
  H      -5.518788     -4.240324      6.132643
  N      -4.806092     -2.205540      4.532098
  H      -5.668618     -2.339246      5.063759
  H      -4.946672     -1.415523      3.901172
  H      -4.046595     -1.983842      5.218966
  N      -5.461652     -3.448124      2.122778
  N      -7.777001     -2.432035      3.275162
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.966120439170
  N      -2.647269     -3.774379      2.266530
  C      -2.809217     -4.617839      1.102071
  C      -3.068057     -6.077766      1.512641
  N      -3.765416     -6.171293      2.830075
  C      -5.026580     -6.959981      2.791542
  C      -5.864047     -6.635659      4.025747
  N      -6.162879     -5.212923      4.124512
  Mo     -4.392950     -4.089587      3.393845
  N      -3.336713     -4.668109      5.179896
  C      -2.262632     -5.550311      4.714617
  C      -2.856926     -6.696803      3.904370
  H      -1.667647     -5.983363      5.537195
  H      -1.557841     -5.010051      4.065860
  H      -3.450641     -7.336630      4.568096
  H      -2.076325     -7.321776      3.437929
  H      -6.768379     -7.263347      3.976406
  H      -5.309393     -7.000883      4.916696
  H      -5.574298     -6.660081      1.886947
  H      -4.794330     -8.041512      2.729567
  H      -1.920837     -4.637445      0.452015
  H      -3.666369     -4.278173      0.471179
  H      -2.113682     -6.619188      1.583647
  H      -3.681011     -6.583835      0.751925
  C       2.174037     -1.951413      3.017291
  N       1.044332     -1.030142      3.060397
  C      -0.037374     -1.475612      3.942021
  C      -0.835354     -2.689728      3.448778
  C      -1.722549     -2.603345      2.178642
  C      -0.813774     -2.590620      0.924138
  C      -1.491303     -2.215742     -0.404387
  C      -2.345204     -0.950389     -0.288260
  C      -3.299846     -1.048118      0.902089
  C      -2.499434     -1.267700      2.182408
  C     -10.093399     -7.954914      5.523006
  N      -8.644464     -7.907158      5.362389
  C      -8.004958     -6.852313      6.151930
  C      -8.175580     -5.423819      5.629065
  C      -7.612350     -4.952150      4.226298
  C      -8.482610     -5.614260      3.095231
  C      -8.993874     -4.679528      1.999784
  C      -9.889957     -3.598547      2.605437
  C      -9.143273     -2.838867      3.678263
  C      -7.947789     -3.448376      4.336296
  C      -2.569008     -0.166979      6.696335
  N      -2.596825     -1.597753      6.405540
  C      -2.405544     -2.419462      7.603485
  C      -2.292852     -3.915461      7.319005
  C      -3.507715     -4.654682      6.651895
  C      -3.582552     -6.094885      7.243163
  C      -3.731936     -6.147963      8.777792
  C      -4.560541     -4.975870      9.332907
  C      -5.560659     -4.515397      8.276325
  C      -4.875062     -4.004080      6.993070
  H       2.548213     -2.244443      4.022349
  H       3.000958     -1.491984      2.458530
  H       1.888496     -2.872870      2.489287
  H       1.370595     -0.118033      3.381981
  H       0.357043     -1.742481      4.952486
  H      -0.710974     -0.616999      4.088091
  H      -0.155974     -3.550522      3.333184
  H      -1.527180     -2.971566      4.260257
  H      -0.291432     -3.558335      0.834065
  H      -0.030409     -1.846007      1.137297
  H      -0.712405     -2.077593     -1.172747
  H      -2.134830     -3.032459     -0.762641
  H      -2.899769     -0.784702     -1.225999
  H      -1.688936     -0.071976     -0.147206
  H      -3.898815     -0.125164      0.983998
  H      -4.012219     -1.881282      0.777562
  H      -3.144560     -1.236759      3.069441
  H      -1.781929     -0.434131      2.286593
  H     -10.422262     -7.979331      6.584652
  H     -10.557217     -7.072593      5.057040
  H     -10.491781     -8.843595      5.014326
  H      -8.253421     -8.805299      5.649625
  H      -8.397951     -6.845488      7.194899
  H      -6.935021     -7.084265      6.229976
  H      -7.691856     -4.790744      6.389575
  H      -9.248050     -5.157252      5.658574
  H      -7.923339     -6.442819      2.644426
  H      -9.369761     -6.074266      3.555872
  H      -9.559691     -5.263161      1.256659
  H      -8.160715     -4.208327      1.458274
  H     -10.793449     -4.059008      3.041098
  H     -10.225889     -2.884113      1.835428
  H      -9.727453     -2.119267      4.260089
  H      -7.531110     -1.541393      3.672510
  H      -6.422276     -3.119373      1.977183
  H      -7.730296     -3.057234      5.336708
  H      -3.439533      0.095705      7.317050
  H      -2.633886      0.404127      5.759376
  H      -1.657631      0.153713      7.240554
  H      -1.850690     -1.824296      5.744647
  H      -3.251292     -2.219643      8.283193
  H      -1.493158     -2.102490      8.154846
  H      -1.412735     -4.085182      6.676903
  H      -2.046861     -4.384012      8.284384
  H      -2.704415     -6.691007      6.958533
  H      -4.449881     -6.583296      6.769997
  H      -4.219406     -7.100466      9.042704
  H      -2.742365     -6.172745      9.260606
  H      -5.075425     -5.274116     10.259152
  H      -3.901950     -4.134519      9.603999
  H      -6.220847     -3.730938      8.679124
  H      -6.218639     -5.366585      8.031519
  H      -4.764776     -2.913922      7.054337
  H      -5.519004     -4.235281      6.130256
  N      -4.808267     -2.200016      4.525896
  H      -5.666923     -2.334000      5.063590
  H      -4.954287     -1.414722      3.890481
  H      -4.044937     -1.974864      5.207033
  N      -5.462375     -3.461381      2.117437
  N      -7.790203     -2.440551      3.256654
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.966565258469
  N      -2.645358     -3.769199      2.272003
  C      -2.803090     -4.618201      1.111304
  C      -3.057369     -6.078060      1.525354
  N      -3.759602     -6.170821      2.840403
  C      -5.019004     -6.961519      2.797856
  C      -5.860928     -6.638110      4.029400
  N      -6.157625     -5.214306      4.128925
  Mo     -4.392203     -4.088806      3.398556
  N      -3.334623     -4.662687      5.187008
  C      -2.260169     -5.546065      4.724675
  C      -2.854543     -6.694875      3.918315
  H      -1.664426     -5.975608      5.548655
  H      -1.556233     -5.007780      4.073549
  H      -3.451225     -7.329812      4.583866
  H      -2.075019     -7.324349      3.455982
  H      -6.766740     -7.263193      3.974412
  H      -5.310774     -7.005403      4.921749
  H      -5.563091     -6.663627      1.890384
  H      -4.785123     -8.042885      2.737636
  H      -1.914691     -4.637051      0.461267
  H      -3.661576     -4.283570      0.479347
  H      -2.101326     -6.615849      1.601339
  H      -3.665456     -6.588266      0.763486
  C       2.187408     -1.961118      2.984139
  N       1.060802     -1.037664      3.050384
  C      -0.012490     -1.488833      3.939097
  C      -0.815989     -2.699053      3.445487
  C      -1.715730     -2.602157      2.184791
  C      -0.817837     -2.583041      0.921910
  C      -1.507970     -2.205816     -0.399193
  C      -2.361367     -0.941225     -0.271396
  C      -3.302228     -1.040879      0.929657
  C      -2.487985     -1.263696      2.201337
  C     -10.097632     -7.958668      5.496919
  N      -8.647495     -7.909209      5.347917
  C      -8.015777     -6.852206      6.140775
  C      -8.184769     -5.424917      5.613786
  C      -7.607494     -4.952349      4.217426
  C      -8.464976     -5.615406      3.074445
  C      -9.021368     -4.676312      2.004585
  C      -9.915697     -3.613469      2.642643
  C      -9.145694     -2.843935      3.691555
  C      -7.938485     -3.449103      4.329075
  C      -2.559749     -0.165011      6.679278
  N      -2.593890     -1.597498      6.398157
  C      -2.409137     -2.411812      7.602211
  C      -2.297440     -3.909576      7.328310
  C      -3.509561     -4.649560      6.658520
  C      -3.585283     -6.089412      7.250101
  C      -3.740178     -6.141425      8.784249
  C      -4.572237     -4.970236      9.335870
  C      -5.569088     -4.510875      8.275520
  C      -4.878475     -3.999528      6.994991
  H       2.572407     -2.266848      3.981292
  H       3.009352     -1.497710      2.421384
  H       1.892917     -2.875272      2.448494
  H       1.392474     -0.129547      3.377469
  H       0.390996     -1.762723      4.944032
  H      -0.684114     -0.630705      4.096436
  H      -0.138839     -3.559974      3.317700
  H      -1.498775     -2.986744      4.262040
  H      -0.292932     -3.548670      0.825065
  H      -0.035156     -1.836608      1.131478
  H      -0.737324     -2.065517     -1.175350
  H      -2.154668     -3.022387     -0.752035
  H      -2.927162     -0.774399     -1.202166
  H      -1.703972     -0.062716     -0.136439
  H      -3.900224     -0.118094      1.019183
  H      -4.014506     -1.875215      0.813148
  H      -3.125053     -1.229666      3.094207
  H      -1.765676     -0.433577      2.299005
  H     -10.435221     -7.981937      6.555767
  H     -10.558765     -7.077676      5.025578
  H     -10.490339     -8.848835      4.986353
  H      -8.256981     -8.806260      5.639199
  H      -8.417614     -6.842878      7.180311
  H      -6.946268     -7.082704      6.228396
  H      -7.711499     -4.789032      6.378780
  H      -9.258350     -5.161535      5.630360
  H      -7.875705     -6.407377      2.596512
  H      -9.328593     -6.124469      3.527357
  H      -9.598060     -5.263067      1.272143
  H      -8.212947     -4.185369      1.443563
  H     -10.797180     -4.088074      3.107694
  H     -10.289146     -2.903551      1.885670
  H      -9.718726     -2.120199      4.279522
  H      -7.534010     -1.546275      3.645732
  H      -6.424682     -3.148552      1.961085
  H      -7.704945     -3.055245      5.325137
  H      -3.432823      0.107108      7.292321
  H      -2.615256      0.399183      5.737568
  H      -1.649890      0.154492      7.226688
  H      -1.847730     -1.832687      5.740324
  H      -3.257473     -2.206586      8.277155
  H      -1.498600     -2.092763      8.155528
  H      -1.413264     -4.085390      6.693372
  H      -2.059175     -4.372435      8.298412
  H      -2.705287     -6.684567      6.968893
  H      -4.450554     -6.579224      6.774632
  H      -4.227628     -7.094378      9.047729
  H      -2.752362     -6.164799      9.270680
  H      -5.090446     -5.269272     10.260030
  H      -3.915699     -4.128080      9.609652
  H      -6.231815     -3.727208      8.675504
  H      -6.225250     -5.362653      8.027756
  H      -4.769097     -2.909151      7.056067
  H      -5.519103     -4.231978      6.130081
  N      -4.808431     -2.197377      4.524534
  H      -5.666044     -2.330971      5.063928
  H      -4.956383     -1.413981      3.887217
  H      -4.043544     -1.971342      5.203413
  N      -5.462146     -3.475964      2.114891
  N      -7.800715     -2.448065      3.240858
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.967011856344
  N      -2.642482     -3.766528      2.277677
  C      -2.797170     -4.619856      1.119750
  C      -3.045408     -6.079736      1.537594
  N      -3.752802     -6.172078      2.850162
  C      -5.010722     -6.964764      2.802847
  C      -5.857860     -6.641902      4.031301
  N      -6.151893     -5.217218      4.131922
  Mo     -4.391197     -4.090358      3.403051
  N      -3.333694     -4.659562      5.194209
  C      -2.258299     -5.543852      4.735445
  C      -2.851564     -6.694851      3.932074
  H      -1.662522     -5.969774      5.561319
  H      -1.554843     -5.007501      4.082286
  H      -3.451528     -7.325729      4.598401
  H      -2.072542     -7.328101      3.473975
  H      -6.765571     -7.263790      3.970779
  H      -5.312534     -7.011430      4.925303
  H      -5.550889     -6.668248      1.892650
  H      -4.775774     -8.046024      2.744420
  H      -1.909441     -4.637229      0.468749
  H      -3.657649     -4.290028      0.487949
  H      -2.086850     -6.612219      1.619048
  H      -3.647739     -6.595585      0.774910
  C       2.202774     -1.973272      2.952207
  N       1.078674     -1.048844      3.043549
  C       0.015063     -1.508376      3.939091
  C      -0.795242     -2.712598      3.442583
  C      -1.709476     -2.602393      2.192550
  C      -0.825441     -2.572527      0.919903
  C      -1.532196     -2.189440     -0.390235
  C      -2.384824     -0.925988     -0.245139
  C      -3.309143     -1.031575      0.968248
  C      -2.477803     -1.261937      2.228196
  C     -10.099113     -7.964321      5.474835
  N      -8.648146     -7.911244      5.335297
  C      -8.024527     -6.849972      6.128962
  C      -8.193997     -5.424588      5.596089
  C      -7.602013     -4.952219      4.205675
  C      -8.446039     -5.615397      3.050629
  C      -9.047025     -4.673673      2.007250
  C      -9.937433     -3.628210      2.676818
  C      -9.145806     -2.848080      3.701113
  C      -7.926974     -3.448985      4.318297
  C      -2.549367     -0.163591      6.653066
  N      -2.592393     -1.598105      6.384753
  C      -2.411013     -2.403113      7.595927
  C      -2.301533     -3.903193      7.334713
  C      -3.512570     -4.644649      6.664885
  C      -3.590355     -6.083033      7.259174
  C      -3.750433     -6.131926      8.792857
  C      -4.585587     -4.960433      9.339091
  C      -5.578688     -4.502882      8.274374
  C      -4.882591     -3.993502      6.995994
  H       2.598206     -2.292836      3.940874
  H       3.019391     -1.503622      2.386957
  H       1.900661     -2.879406      2.407344
  H       1.415727     -0.145622      3.378293
  H       0.429178     -1.792421      4.936725
  H      -0.654367     -0.651353      4.111339
  H      -0.121653     -3.573897      3.298684
  H      -1.468053     -3.007375      4.264540
  H      -0.298504     -3.535746      0.811695
  H      -0.043444     -1.824279      1.125654
  H      -0.771731     -2.044486     -1.175479
  H      -2.182815     -3.005050     -0.738370
  H      -2.963811     -0.755034     -1.166934
  H      -1.726056     -0.047779     -0.115277
  H      -3.906195     -0.109637      1.070544
  H      -4.021238     -1.866862      0.858297
  H      -3.104110     -1.230448      3.128975
  H      -1.751448     -0.434937      2.321722
  H     -10.443827     -7.985230      6.531337
  H     -10.559369     -7.086079      4.997344
  H     -10.485543     -8.857371      4.964440
  H      -8.256442     -8.806078      5.631715
  H      -8.434493     -6.837329      7.165276
  H      -6.955314     -7.078061      6.225719
  H      -7.732699     -4.784420      6.364884
  H      -9.268846     -5.166216      5.598957
  H      -7.828598     -6.369062      2.546833
  H      -9.282903     -6.172907      3.495630
  H      -9.635279     -5.264044      1.286848
  H      -8.262674     -4.165433      1.427844
  H     -10.795565     -4.116586      3.170849
  H     -10.347640     -2.924856      1.932661
  H      -9.707636     -2.120682      4.295615
  H      -7.536648     -1.549795      3.616729
  H      -6.425874     -3.179617      1.944184
  H      -7.678633     -3.051621      5.309625
  H      -3.422040      0.120009      7.261458
  H      -2.599132      0.391703      5.705731
  H      -1.638564      0.155290      7.199185
  H      -1.849392     -1.844041      5.727033
  H      -3.260070     -2.191200      8.267865
  H      -1.500857     -2.081117      8.148081
  H      -1.414810     -4.086076      6.705347
  H      -2.068799     -4.359405      8.309344
  H      -2.708886     -6.678019      6.981890
  H      -4.454163     -6.574103      6.782291
  H      -4.237746     -7.084913      9.056414
  H      -2.764386     -6.153242      9.282929
  H      -5.107148     -5.258769     10.261660
  H      -3.931052     -4.117169      9.614397
  H      -6.243103     -3.718899      8.670843
  H      -6.234030     -5.354813      8.024609
  H      -4.773405     -2.902998      7.055780
  H      -5.520504     -4.227099      6.129370
  N      -4.808458     -2.196703      4.521071
  H      -5.666412     -2.328990      5.060311
  H      -4.957181     -1.414597      3.882208
  H      -4.042835     -1.968673      5.198825
  N      -5.461004     -3.492693      2.111462
  N      -7.809595     -2.454401      3.222599
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.967473562827
  N      -2.639061     -3.764048      2.283934
  C      -2.789920     -4.621344      1.128200
  C      -3.030919     -6.081278      1.550135
  N      -3.744097     -6.173864      2.859850
  C      -5.000398     -6.968991      2.807018
  C      -5.853218     -6.647144      4.032157
  N      -6.145077     -5.222210      4.135276
  Mo     -4.389722     -4.092964      3.406975
  N      -3.333122     -4.655630      5.200940
  C      -2.256478     -5.541378      4.747435
  C      -2.847317     -6.694816      3.946398
  H      -1.662026     -5.963641      5.576160
  H      -1.552324     -5.007605      4.093006
  H      -3.450774     -7.322658      4.612441
  H      -2.067736     -7.330775      3.492997
  H      -6.762680     -7.266104      3.966246
  H      -5.312357     -7.019103      4.927800
  H      -5.536833     -6.673211      1.894495
  H      -4.764055     -8.049964      2.749948
  H      -1.902733     -4.636371      0.476233
  H      -3.652387     -4.296768      0.496535
  H      -2.069207     -6.607075      1.637627
  H      -3.626519     -6.603843      0.786660
  C       2.222143     -1.992170      2.913614
  N       1.101580     -1.066215      3.031957
  C       0.050131     -1.533780      3.937587
  C      -0.770682     -2.729779      3.438787
  C      -1.701985     -2.602960      2.201983
  C      -0.835341     -2.559897      0.918219
  C      -1.563137     -2.167406     -0.376857
  C      -2.411413     -0.903589     -0.208878
  C      -3.315524     -1.016223      1.019106
  C      -2.463810     -1.259888      2.263364
  C     -10.102376     -7.967110      5.453313
  N      -8.650611     -7.912905      5.322658
  C      -8.032871     -6.848593      6.117258
  C      -8.201940     -5.424906      5.579030
  C      -7.595344     -4.953865      4.193914
  C      -8.426761     -5.617474      3.028472
  C      -9.072327     -4.675420      2.011740
  C      -9.956579     -3.645325      2.711154
  C      -9.144174     -2.853480      3.709382
  C      -7.913785     -3.450243      4.305934
  C      -2.544401     -0.160440      6.619614
  N      -2.595021     -1.597325      6.367143
  C      -2.418223     -2.390581      7.586993
  C      -2.309064     -3.893341      7.341277
  C      -3.517444     -4.638389      6.670520
  C      -3.595946     -6.075197      7.267797
  C      -3.761559     -6.121014      8.800903
  C      -4.600669     -4.949354      9.340820
  C      -5.590301     -4.495330      8.271493
  C      -4.889402     -3.987617      6.995078
  H       2.629473     -2.324730      3.893103
  H       3.032438     -1.516789      2.344105
  H       1.911076     -2.890644      2.361199
  H       1.446120     -0.168278      3.373336
  H       0.477551     -1.829976      4.925807
  H      -0.615166     -0.677360      4.128310
  H      -0.103138     -3.592336      3.275066
  H      -1.432354     -3.031065      4.267559
  H      -0.308172     -3.520929      0.793993
  H      -0.052494     -1.811204      1.119233
  H      -0.815495     -2.017653     -1.173429
  H      -2.220439     -2.980236     -0.719246
  H      -3.005736     -0.725016     -1.119327
  H      -1.748886     -0.027473     -0.084345
  H      -3.908884     -0.094105      1.139198
  H      -4.029997     -1.849944      0.914837
  H      -3.074505     -1.234496      3.175157
  H      -1.732109     -0.437225      2.353263
  H     -10.453690     -7.985508      6.507621
  H     -10.560201     -7.090487      4.970365
  H     -10.484565     -8.861964      4.942858
  H      -8.259253     -8.806377      5.623672
  H      -8.450146     -6.833307      7.150633
  H      -6.964226     -7.075604      6.222082
  H      -7.752224     -4.780993      6.351496
  H      -9.277695     -5.171411      5.568737
  H      -7.784404     -6.332863      2.500276
  H      -9.234427     -6.220044      3.467866
  H      -9.672823     -5.270064      1.305028
  H      -8.311497     -4.152375      1.414447
  H     -10.790063     -4.146406      3.234116
  H     -10.402669     -2.950775      1.979506
  H      -9.694068     -2.122436      4.310684
  H      -7.537766     -1.555362      3.586571
  H      -6.426927     -3.213097      1.925897
  H      -7.650222     -3.048190      5.291474
  H      -3.417109      0.135143      7.222211
  H      -2.588417      0.383982      5.665646
  H      -1.633313      0.159681      7.164436
  H      -1.854612     -1.854526      5.710875
  H      -3.269263     -2.171553      8.254086
  H      -1.509676     -2.063619      8.138618
  H      -1.418788     -4.083623      6.719243
  H      -2.082679     -4.340932      8.321479
  H      -2.712324     -6.669103      6.994711
  H      -4.457647     -6.568201      6.789032
  H      -4.248010     -7.074302      9.064763
  H      -2.777446     -6.139394      9.294981
  H      -5.125004     -5.246424     10.262301
  H      -3.948888     -4.104049      9.616532
  H      -6.257043     -3.711377      8.664140
  H      -6.244027     -5.348101      8.020295
  H      -4.781904     -2.896847      7.053037
  H      -5.524211     -4.223529      6.126783
  N      -4.810607     -2.196422      4.514445
  H      -5.669955     -2.326527      5.052032
  H      -4.958938     -1.415708      3.873573
  H      -4.045691     -1.965107      5.192754
  N      -5.459895     -3.511353      2.107123
  N      -7.817182     -2.462316      3.203267
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.967942073821
  N      -2.635776     -3.762812      2.290792
  C      -2.783381     -4.622252      1.135548
  C      -3.015507     -6.082463      1.561330
  N      -3.734726     -6.176564      2.868116
  C      -4.989385     -6.974547      2.809658
  C      -5.847908     -6.653891      4.031631
  N      -6.138396     -5.229455      4.138107
  Mo     -4.388462     -4.097232      3.410315
  N      -3.334454     -4.653146      5.206623
  C      -2.255994     -5.540152      4.759102
  C      -2.842759     -6.695862      3.959282
  H      -1.663522     -5.958914      5.590927
  H      -1.550558     -5.008825      4.104027
  H      -3.449684     -7.322393      4.623520
  H      -2.061434     -7.332864      3.510413
  H      -6.758715     -7.270599      3.961275
  H      -5.310674     -7.027811      4.928971
  H      -5.522915     -6.678891      1.895566
  H      -4.751316     -8.055043      2.753525
  H      -1.897289     -4.633500      0.481645
  H      -3.648314     -4.302527      0.505206
  H      -2.049677     -6.599498      1.655384
  H      -3.603122     -6.613213      0.797187
  C       2.245235     -2.022637      2.871155
  N       1.130118     -1.093952      3.021520
  C       0.093272     -1.571667      3.938529
  C      -0.743460     -2.754157      3.434853
  C      -1.695271     -2.604095      2.214931
  C      -0.851245     -2.541846      0.918284
  C      -1.607111     -2.133263     -0.354765
  C      -2.445989     -0.867587     -0.153733
  C      -3.324739     -0.991246      1.091675
  C      -2.448020     -1.258630      2.313742
  C     -10.103783     -7.969649      5.434148
  N      -8.651273     -7.914233      5.312536
  C      -8.039814     -6.845075      6.106284
  C      -8.210484     -5.424404      5.560269
  C      -7.588766     -4.957966      4.179553
  C      -8.405917     -5.624880      3.005230
  C      -9.094938     -4.687148      2.012497
  C      -9.973725     -3.670388      2.736431
  C      -9.145015     -2.863477      3.707770
  C      -7.902537     -3.453568      4.286580
  C      -2.537197     -0.156289      6.575931
  N      -2.598512     -1.595610      6.342256
  C      -2.422689     -2.375349      7.571347
  C      -2.316083     -3.881352      7.343405
  C      -3.523795     -4.630468      6.674877
  C      -3.604448     -6.064161      7.278649
  C      -3.774090     -6.103467      8.811365
  C      -4.615340     -4.929265      9.342709
  C      -5.601495     -4.480064      8.268517
  C      -4.896362     -3.977331      6.992490
  H       2.664901     -2.371410      3.839707
  H       3.048921     -1.540457      2.297989
  H       1.923442     -2.911443      2.309374
  H       1.485083     -0.203769      3.372390
  H       0.536953     -1.886356      4.913381
  H      -0.564682     -0.715624      4.155234
  H      -0.086291     -3.619167      3.244164
  H      -1.392492     -3.062263      4.271310
  H      -0.326260     -3.500391      0.769708
  H      -0.065879     -1.794377      1.114044
  H      -0.876669     -1.976834     -1.165933
  H      -2.274962     -2.940388     -0.690608
  H      -3.058677     -0.674909     -1.048950
  H      -1.776393      0.003712     -0.033499
  H      -3.910493     -0.068038      1.238295
  H      -4.045418     -1.819884      0.990206
  H      -3.036157     -1.247736      3.240489
  H      -1.709552     -0.441986      2.402858
  H     -10.461737     -7.983238      6.486274
  H     -10.559054     -7.095773      4.943760
  H     -10.481678     -8.867381      4.925580
  H      -8.260197     -8.805640      5.620042
  H      -8.464018     -6.826880      7.136835
  H      -6.971510     -7.069954      6.218878
  H      -7.773963     -4.774547      6.335172
  H      -9.287336     -5.178023      5.535927
  H      -7.740086     -6.302715      2.456671
  H      -9.181443     -6.269209      3.442482
  H      -9.706164     -5.287710      1.320284
  H      -8.354786     -4.152647      1.399487
  H     -10.781748     -4.183636      3.286861
  H     -10.453550     -2.988381      2.014698
  H      -9.684050     -2.128896      4.314530
  H      -7.543131     -1.563501      3.547011
  H      -6.427867     -3.248123      1.906707
  H      -7.626190     -3.043818      5.265224
  H      -3.406189      0.153188      7.176922
  H      -2.580251      0.375833      5.614914
  H      -1.622618      0.164985      7.114102
  H      -1.864811     -1.866198      5.683555
  H      -3.273294     -2.147378      8.235919
  H      -1.513711     -2.042888      8.118521
  H      -1.423956     -4.080849      6.727031
  H      -2.093880     -4.319155      8.329092
  H      -2.719830     -6.658710      7.010136
  H      -4.465247     -6.558505      6.799525
  H      -4.260209     -7.055933      9.078429
  H      -2.791490     -6.118656      9.308605
  H      -5.141787     -5.221896     10.264487
  H      -3.965202     -4.081815      9.615823
  H      -6.268884     -3.694177      8.656388
  H      -6.255209     -5.333133      8.018324
  H      -4.789168     -2.886366      7.046558
  H      -5.529357     -4.215894      6.123601
  N      -4.814808     -2.197848      4.505505
  H      -5.676320     -2.324361      5.040671
  H      -4.961649     -1.417585      3.863382
  H      -4.051392     -1.962196      5.185653
  N      -5.458805     -3.531049      2.102019
  N      -7.827369     -2.473868      3.176421
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.968402951744
  N      -2.631882     -3.759475      2.298433
  C      -2.774332     -4.623628      1.145928
  C      -2.999425     -6.083700      1.575748
  N      -3.725120     -6.178354      2.878948
  C      -4.978261     -6.978333      2.815028
  C      -5.842814     -6.658588      4.033414
  N      -6.132115     -5.234177      4.142399
  Mo     -4.385763     -4.099075      3.414099
  N      -3.333315     -4.647572      5.213094
  C      -2.253956     -5.537173      4.772472
  C      -2.838351     -6.695489      3.974921
  H      -1.663859     -5.952674      5.607655
  H      -1.546477     -5.009223      4.117084
  H      -3.448632     -7.319332      4.638593
  H      -2.055817     -7.334659      3.531178
  H      -6.754303     -7.273728      3.957614
  H      -5.310005     -7.034281      4.932741
  H      -5.507962     -6.683489      1.898503
  H      -4.738380     -8.058454      2.760218
  H      -1.888762     -4.632385      0.491099
  H      -3.641328     -4.309841      0.515478
  H      -2.030792     -6.594217      1.676519
  H      -3.579755     -6.620736      0.810344
  C       2.263585     -2.040418      2.824769
  N       1.153585     -1.110129      3.002137
  C       0.130669     -1.594967      3.931824
  C      -0.718163     -2.769518      3.428925
  C      -1.687390     -2.603525      2.224649
  C      -0.862257     -2.526966      0.917232
  C      -1.641874     -2.112188     -0.338823
  C      -2.475227     -0.846754     -0.114499
  C      -3.331595     -0.977074      1.145748
  C      -2.434111     -1.257271      2.349756
  C     -10.106941     -7.973458      5.414433
  N      -8.653795     -7.916419      5.300985
  C      -8.048659     -6.842787      6.093934
  C      -8.219249     -5.424771      5.540908
  C      -7.582429     -4.960559      4.166166
  C      -8.387403     -5.627219      2.981821
  C      -9.119188     -4.691475      2.016581
  C      -9.991605     -3.689299      2.768375
  C      -9.144264     -2.870685      3.713561
  C      -7.891173     -3.456430      4.271238
  C      -2.525581     -0.154574      6.548554
  N      -2.595791     -1.595890      6.329811
  C      -2.430094     -2.364258      7.567009
  C      -2.326168     -3.872569      7.353929
  C      -3.529888     -4.623085      6.680602
  C      -3.612860     -6.055977      7.285433
  C      -3.789222     -6.093715      8.817436
  C      -4.632929     -4.918796      9.343465
  C      -5.614363     -4.471244      8.264403
  C      -4.903669     -3.969564      6.991122
  H       2.696705     -2.400475      3.783195
  H       3.059833     -1.554172      2.244689
  H       1.930888     -2.922403      2.258634
  H       1.517490     -0.224781      3.356702
  H       0.588690     -1.921370      4.895873
  H      -0.521298     -0.739592      4.168392
  H      -0.067998     -3.635331      3.218787
  H      -1.355137     -3.082731      4.273239
  H      -0.335169     -3.481485      0.752112
  H      -0.077186     -1.777597      1.107114
  H      -0.927251     -1.951639     -1.163182
  H      -2.316379     -2.917694     -0.664974
  H      -3.103893     -0.647516     -0.997106
  H      -1.801929      0.022643     -0.001388
  H      -3.912022     -0.053322      1.309955
  H      -4.056079     -1.803121      1.049796
  H      -3.003344     -1.253419      3.288155
  H      -1.691160     -0.444096      2.432792
  H     -10.470855     -7.983137      6.464550
  H     -10.560510     -7.102181      4.917761
  H     -10.480733     -8.873756      4.907396
  H      -8.263108     -8.806047      5.614064
  H      -8.479270     -6.821732      7.121748
  H      -6.980651     -7.065327      6.213911
  H      -7.795031     -4.770557      6.319013
  H      -9.296854     -5.183583      5.502764
  H      -7.701823     -6.264827      2.409644
  H      -9.131937     -6.311904      3.410525
  H      -9.740402     -5.296881      1.337652
  H      -8.403902     -4.142374      1.387368
  H     -10.773790     -4.214563      3.344315
  H     -10.505100     -3.016515      2.061279
  H      -9.671061     -2.132399      4.326444
  H      -7.546338     -1.571333      3.513839
  H      -6.427147     -3.281426      1.890614
  H      -7.596873     -3.042573      5.242839
  H      -3.395968      0.167754      7.140706
  H      -2.558751      0.367440      5.581556
  H      -1.612069      0.165829      7.089083
  H      -1.862593     -1.878361      5.676007
  H      -3.284112     -2.127486      8.224139
  H      -1.523478     -2.029277      8.116453
  H      -1.428937     -4.080820      6.747983
  H      -2.114406     -4.301771      8.345725
  H      -2.726889     -6.650479      7.021234
  H      -4.471537     -6.550567      6.802715
  H      -4.276269     -7.045931      9.083617
  H      -2.808811     -6.108095      9.319031
  H      -5.163019     -5.209990     10.263608
  H      -3.984199     -4.070627      9.617784
  H      -6.283657     -3.685030      8.648366
  H      -6.266806     -5.324655      8.012006
  H      -4.796899     -2.878504      7.044425
  H      -5.532991     -4.209616      6.120063
  N      -4.816897     -2.195526      4.497627
  H      -5.679486     -2.317743      5.031945
  H      -4.960761     -1.417233      3.852374
  H      -4.054225     -1.958860      5.178858
  N      -5.456602     -3.548423      2.098848
  N      -7.836571     -2.484177      3.153697
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.968862496467
  N      -2.627346     -3.758122      2.307744
  C      -2.764024     -4.625276      1.156681
  C      -2.977866     -6.085259      1.591018
  N      -3.712135     -6.182919      2.889265
  C      -4.964858     -6.983203      2.818800
  C      -5.836244     -6.666566      4.034120
  N      -6.125739     -5.243620      4.150486
  Mo     -4.380453     -4.103130      3.417646
  N      -3.331110     -4.644404      5.216932
  C      -2.251397     -5.538634      4.786016
  C      -2.833238     -6.699007      3.989912
  H      -1.665420     -5.952481      5.624842
  H      -1.539415     -5.015311      4.131825
  H      -3.447664     -7.321486      4.651081
  H      -2.047925     -7.338884      3.551974
  H      -6.746207     -7.282962      3.951720
  H      -5.307822     -7.045510      4.935679
  H      -5.491425     -6.686007      1.901225
  H      -4.722879     -8.062667      2.762261
  H      -1.880683     -4.627924      0.498083
  H      -3.635718     -4.318784      0.529227
  H      -2.004517     -6.584565      1.701970
  H      -3.546701     -6.632012      0.823659
  C       2.282517     -2.058698      2.771327
  N       1.176691     -1.127678      2.974960
  C       0.171516     -1.623142      3.920804
  C      -0.694055     -2.786214      3.417858
  C      -1.682210     -2.601716      2.234559
  C      -0.880731     -2.507868      0.915365
  C      -1.693276     -2.085539     -0.316787
  C      -2.510113     -0.815747     -0.062001
  C      -3.341415     -0.952101      1.213985
  C      -2.423363     -1.257366      2.394366
  C     -10.116417     -7.966491      5.396259
  N      -8.662159     -7.915008      5.293348
  C      -8.060570     -6.836724      6.083998
  C      -8.229994     -5.423239      5.521118
  C      -7.575403     -4.968423      4.152648
  C      -8.368043     -5.640476      2.962835
  C      -9.140144     -4.713768      2.016685
  C     -10.008736     -3.718196      2.783624
  C      -9.148074     -2.884987      3.703815
  C      -7.884134     -3.463440      4.246769
  C      -2.504206     -0.152072      6.533176
  N      -2.583208     -1.595184      6.325493
  C      -2.431223     -2.355400      7.567665
  C      -2.334833     -3.865461      7.364096
  C      -3.535634     -4.614023      6.684586
  C      -3.623939     -6.045557      7.291745
  C      -3.805893     -6.079572      8.823331
  C      -4.650528     -4.902540      9.343840
  C      -5.624447     -4.455199      8.258480
  C      -4.907370     -3.955235      6.988477
  H       2.729675     -2.427854      3.719743
  H       3.069838     -1.568069      2.182625
  H       1.940029     -2.935917      2.203612
  H       1.550577     -0.247480      3.333328
  H       0.647539     -1.967272      4.869320
  H      -0.471013     -0.769667      4.187668
  H      -0.054503     -3.653055      3.181794
  H      -1.316817     -3.103213      4.271444
  H      -0.352836     -3.457125      0.726433
  H      -0.094240     -1.757806      1.096639
  H      -1.001828     -1.924271     -1.160669
  H      -2.380641     -2.886717     -0.625263
  H      -3.155384     -0.602853     -0.929533
  H      -1.826068      0.046223      0.044010
  H      -3.908396     -0.023701      1.401536
  H      -4.078887     -1.766830      1.113996
  H      -2.963574     -1.271759      3.348395
  H      -1.675675     -0.448300      2.473634
  H     -10.487685     -7.965925      6.444045
  H     -10.563434     -7.098046      4.888978
  H     -10.490210     -8.869434      4.894197
  H      -8.277627     -8.804303      5.614911
  H      -8.495398     -6.813719      7.109947
  H      -6.992473     -7.057225      6.208771
  H      -7.819849     -4.762496      6.301641
  H      -9.308483     -5.187663      5.466637
  H      -7.667261     -6.243661      2.372135
  H      -9.081016     -6.356855      3.392562
  H      -9.768968     -5.324973      1.350653
  H      -8.442723     -4.158036      1.374155
  H     -10.767885     -4.253263      3.380486
  H     -10.550141     -3.058061      2.085533
  H      -9.662728     -2.141581      4.319821
  H      -7.553253     -1.585650      3.468688
  H      -6.424500     -3.316641      1.874917
  H      -7.573154     -3.043350      5.209689
  H      -3.376039      0.181359      7.117153
  H      -2.526983      0.364058      5.562586
  H      -1.592179      0.165026      7.078513
  H      -1.849890     -1.887631      5.676553
  H      -3.288542     -2.108498      8.217013
  H      -1.526220     -2.022286      8.120960
  H      -1.433705     -4.083332      6.767195
  H      -2.133158     -4.289058      8.360384
  H      -2.739044     -6.643244      7.032293
  H      -4.481731     -6.537407      6.804574
  H      -4.294417     -7.030585      9.091099
  H      -2.826882     -6.093250      9.327745
  H      -5.185643     -5.190364     10.261941
  H      -4.001463     -4.054961      9.619202
  H      -6.294183     -3.666702      8.637241
  H      -6.276712     -5.307806      8.003985
  H      -4.796528     -2.864647      7.043292
  H      -5.534124     -4.193527      6.115425
  N      -4.818035     -2.192166      4.484878
  H      -5.681123     -2.302655      5.020722
  H      -4.953361     -1.415476      3.835761
  H      -4.055995     -1.957315      5.168065
  N      -5.453263     -3.567165      2.097673
  N      -7.847615     -2.501548      3.120028
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.969400723238
  N      -2.625326     -3.754249      2.315288
  C      -2.757360     -4.626633      1.167701
  C      -2.963578     -6.086724      1.605366
  N      -3.703958     -6.184695      2.900062
  C      -4.954984     -6.986981      2.825249
  C      -5.831997     -6.671129      4.037064
  N      -6.120408     -5.247178      4.154858
  Mo     -4.379029     -4.105088      3.421607
  N      -3.329617     -4.639183      5.222227
  C      -2.248338     -5.533942      4.797153
  C      -2.828375     -6.697850      4.004516
  H      -1.662813     -5.943504      5.638455
  H      -1.535698     -5.012660      4.142138
  H      -3.444326     -7.317320      4.666817
  H      -2.042004     -7.339671      3.571101
  H      -6.742333     -7.286038      3.948616
  H      -5.308651     -7.051680      4.940452
  H      -5.477354     -6.692126      1.904525
  H      -4.710563     -8.066097      2.770725
  H      -1.875667     -4.626547      0.507007
  H      -3.632649     -4.326797      0.541654
  H      -1.987674     -6.579386      1.723430
  H      -3.524512     -6.639431      0.836399
  C       2.300572     -2.082733      2.730701
  N       1.203440     -1.148413      2.963560
  C       0.208637     -1.650457      3.916334
  C      -0.669153     -2.804062      3.412647
  C      -1.674353     -2.601907      2.245320
  C      -0.893436     -2.490769      0.914983
  C      -1.729996     -2.061939     -0.298653
  C      -2.542978     -0.795062     -0.018318
  C      -3.349832     -0.941696      1.272368
  C      -2.410143     -1.257875      2.432585
  C     -10.117707     -7.973030      5.373176
  N      -8.662805     -7.917969      5.281203
  C      -8.070796     -6.833921      6.070873
  C      -8.239938     -5.423880      5.499635
  C      -7.569128     -4.970011      4.139168
  C      -8.349206     -5.640863      2.938504
  C      -9.162967     -4.718812      2.021990
  C     -10.024663     -3.738353      2.816267
  C      -9.147045     -2.893459      3.710078
  C      -7.873221     -3.465748      4.231590
  C      -2.494961     -0.149408      6.503396
  N      -2.582296     -1.593863      6.309448
  C      -2.434486     -2.343074      7.558811
  C      -2.341144     -3.855034      7.369694
  C      -3.539313     -4.605565      6.689048
  C      -3.629423     -6.035524      7.299445
  C      -3.817825     -6.065367      8.830288
  C      -4.666233     -4.888271      9.344435
  C      -5.635588     -4.444621      8.253168
  C      -4.912726     -3.946849      6.985677
  H       2.759507     -2.468751      3.666653
  H       3.082232     -1.588654      2.137404
  H       1.943893     -2.949264      2.155360
  H       1.587029     -0.275494      3.328848
  H       0.694699     -2.007904      4.854767
  H      -0.425862     -0.796911      4.201403
  H      -0.037068     -3.671621      3.159415
  H      -1.280394     -3.126164      4.272298
  H      -0.361770     -3.434148      0.708074
  H      -0.108434     -1.738102      1.092157
  H      -1.056859     -1.894383     -1.155952
  H      -2.422420     -2.862548     -0.596883
  H      -3.205482     -0.576493     -0.871338
  H      -1.857481      0.066572      0.080825
  H      -3.912356     -0.014195      1.477021
  H      -4.089428     -1.755794      1.178712
  H      -2.931557     -1.278405      3.397048
  H      -1.659106     -0.451156      2.504007
  H     -10.497062     -7.967984      6.418000
  H     -10.563388     -7.108476      4.857949
  H     -10.485059     -8.879681      4.873011
  H      -8.278041     -8.804426      5.609925
  H      -8.513587     -6.807254      7.093214
  H      -7.002861     -7.049957      6.204759
  H      -7.844125     -4.758069      6.283727
  H      -9.318668     -5.193761      5.428600
  H      -7.631532     -6.198389      2.323606
  H      -9.029164     -6.396845      3.352741
  H      -9.799487     -5.336211      1.368962
  H      -8.494637     -4.146162      1.363582
  H     -10.758125     -4.283380      3.436109
  H     -10.596847     -3.086284      2.135248
  H      -9.651081     -2.146659      4.330845
  H      -7.559353     -1.592135      3.431535
  H      -6.423409     -3.348441      1.860811
  H      -7.545133     -3.042309      5.187692
  H      -3.366265      0.194696      7.082144
  H      -2.512418      0.357284      5.527841
  H      -1.582116      0.167145      7.047671
  H      -1.851753     -1.897675      5.662101
  H      -3.292480     -2.088708      8.204497
  H      -1.529721     -2.007187      8.111152
  H      -1.436498     -4.080775      6.780834
  H      -2.147807     -4.269976      8.371217
  H      -2.743480     -6.633996      7.045439
  H      -4.485042     -6.528940      6.809952
  H      -4.306438     -7.016230      9.098605
  H      -2.840703     -6.076592      9.338371
  H      -5.205548     -5.174720     10.260468
  H      -4.019326     -4.039411      9.621199
  H      -6.308407     -3.656103      8.626235
  H      -6.285483     -5.298876      7.997122
  H      -4.802726     -2.855999      7.038252
  H      -5.535400     -4.188678      6.110714
  N      -4.820626     -2.189531      4.477752
  H      -5.683543     -2.296210      5.014548
  H      -4.953960     -1.417472      3.822894
  H      -4.057872     -1.953456      5.159074
  N      -5.451761     -3.584009      2.094600
  N      -7.858294     -2.512824      3.096703
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.969955002257
  N      -2.621894     -3.747753      2.325770
  C      -2.747276     -4.626403      1.182236
  C      -2.945601     -6.087209      1.621971
  N      -3.696371     -6.185305      2.910848
  C      -4.945911     -6.988041      2.826597
  C      -5.828176     -6.675801      4.034835
  N      -6.114906     -5.249733      4.156514
  Mo     -4.376869     -4.105558      3.426891
  N      -3.330667     -4.634706      5.229856
  C      -2.248681     -5.531199      4.812339
  C      -2.827230     -6.697316      4.021445
  H      -1.666345     -5.937324      5.657676
  H      -1.532841     -5.012633      4.158822
  H      -3.446740     -7.311970      4.684382
  H      -2.040154     -7.342911      3.594654
  H      -6.739180     -7.288271      3.938128
  H      -5.310663     -7.060247      4.938349
  H      -5.461077     -6.693496      1.901780
  H      -4.700570     -8.067239      2.772038
  H      -1.866417     -4.623014      0.521106
  H      -3.625606     -4.334569      0.556220
  H      -1.967391     -6.572408      1.750959
  H      -3.494869     -6.646026      0.848994
  C       2.320164     -2.109577      2.678916
  N       1.235691     -1.171546      2.949844
  C       0.253217     -1.677967      3.910248
  C      -0.638897     -2.821599      3.409926
  C      -1.663265     -2.601224      2.259912
  C      -0.908216     -2.471440      0.915079
  C      -1.770949     -2.032277     -0.276703
  C      -2.577972     -0.768154      0.033269
  C      -3.356449     -0.926094      1.340772
  C      -2.392149     -1.255884      2.477386
  C     -10.112145     -7.981629      5.348756
  N      -8.656564     -7.924049      5.270045
  C      -8.074690     -6.834863      6.059057
  C      -8.246322     -5.427849      5.480639
  C      -7.562066     -4.971561      4.127983
  C      -8.328709     -5.643200      2.917952
  C      -9.185548     -4.732305      2.030322
  C     -10.039098     -3.764829      2.847366
  C      -9.148962     -2.906984      3.717266
  C      -7.865552     -3.468403      4.219952
  C      -2.483763     -0.153774      6.462435
  N      -2.582639     -1.598891      6.285117
  C      -2.433460     -2.334465      7.543665
  C      -2.347371     -3.848650      7.373109
  C      -3.546825     -4.597205      6.694918
  C      -3.645616     -6.024646      7.309650
  C      -3.842140     -6.048074      8.839318
  C      -4.689908     -4.867246      9.345379
  C      -5.653140     -4.424974      8.247153
  C      -4.920932     -3.933796      6.982386
  H       2.796288     -2.516178      3.597345
  H       3.093387     -1.612750      2.077175
  H       1.942612     -2.962207      2.096072
  H       1.630468     -0.306934      3.321135
  H       0.751191     -2.048748      4.837631
  H      -0.370292     -0.822567      4.213494
  H      -0.014456     -3.691165      3.143668
  H      -1.238510     -3.146887      4.275345
  H      -0.374464     -3.409078      0.687437
  H      -0.123488     -1.717456      1.088133
  H      -1.120299     -1.859552     -1.149955
  H      -2.471404     -2.830947     -0.562012
  H      -3.260298     -0.541947     -0.801798
  H      -1.890280      0.092390      0.125470
  H      -3.910540      0.001781      1.563982
  H      -4.099633     -1.738542      1.257342
  H      -2.897699     -1.278312      3.451504
  H      -1.636193     -0.452917      2.540065
  H     -10.501693     -7.971815      6.389592
  H     -10.554877     -7.120780      4.824565
  H     -10.472329     -8.892126      4.850104
  H      -8.272159     -8.807577      5.606698
  H      -8.524191     -6.804434      7.078222
  H      -7.006556     -7.045056      6.200458
  H      -7.865865     -4.756416      6.268082
  H      -9.324808     -5.205034      5.393785
  H      -7.594980     -6.151007      2.278934
  H      -8.973987     -6.438266      3.314164
  H      -9.827936     -5.360461      1.392821
  H      -8.552318     -4.141465      1.353013
  H     -10.751801     -4.314927      3.487457
  H     -10.635229     -3.119315      2.181144
  H      -9.648648     -2.158265      4.340193
  H      -7.572110     -1.599610      3.396899
  H      -6.420437     -3.374269      1.851370
  H      -7.525859     -3.040574      5.171131
  H      -3.350646      0.202538      7.040584
  H      -2.501708      0.340754      5.481040
  H      -1.566187      0.162217      6.998729
  H      -1.858720     -1.917124      5.636304
  H      -3.288550     -2.070249      8.189293
  H      -1.525933     -1.996657      8.090887
  H      -1.440718     -4.085799      6.791456
  H      -2.162594     -4.253992      8.380097
  H      -2.760995     -6.628224      7.062342
  H      -4.501065     -6.516941      6.818667
  H      -4.335454     -6.996557      9.107871
  H      -2.867462     -6.060891      9.351903
  H      -5.235567     -5.149999     10.258851
  H      -4.041994     -4.019581      9.623959
  H      -6.327507     -3.634469      8.612701
  H      -6.302758     -5.279401      7.989549
  H      -4.808100     -2.842952      7.031260
  H      -5.539603     -4.178760      6.105108
  N      -4.820293     -2.184282      4.471927
  H      -5.686828     -2.284345      5.004052
  H      -4.944140     -1.419144      3.807393
  H      -4.059025     -1.949528      5.152990
  N      -5.447525     -3.597166      2.091180
  N      -7.873532     -2.525274      3.077017
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.970467464362
  N      -2.619297     -3.745686      2.332431
  C      -2.739210     -4.629397      1.191783
  C      -2.927299     -6.089982      1.636190
  N      -3.685844     -6.188953      2.920547
  C      -4.933887     -6.993780      2.831103
  C      -5.822917     -6.682980      4.035481
  N      -6.109214     -5.256671      4.159377
  Mo     -4.375263     -4.110078      3.429183
  N      -3.329741     -4.630890      5.233530
  C      -2.245566     -5.527676      4.822796
  C      -2.821299     -6.697628      4.035494
  H      -1.664090     -5.929381      5.670768
  H      -1.528852     -5.011208      4.168395
  H      -3.443124     -7.309327      4.698870
  H      -2.032685     -7.345003      3.614126
  H      -6.733949     -7.294385      3.932707
  H      -5.310582     -7.069177      4.941286
  H      -5.444636     -6.700470      1.903514
  H      -4.686347     -8.072573      2.777943
  H      -1.860266     -4.621969      0.527965
  H      -3.621474     -4.345615      0.567621
  H      -1.945462     -6.565070      1.774709
  H      -3.465681     -6.657541      0.861814
  C       2.333893     -2.131140      2.628758
  N       1.258844     -1.192250      2.932596
  C       0.290648     -1.708875      3.902430
  C      -0.614470     -2.842050      3.401341
  C      -1.655588     -2.602516      2.269913
  C      -0.923141     -2.452757      0.915187
  C      -1.812176     -2.005614     -0.253592
  C      -2.609912     -0.742986      0.084726
  C      -3.361314     -0.911985      1.406637
  C      -2.375099     -1.258283      2.518940
  C     -10.117854     -7.980398      5.328503
  N      -8.661661     -7.924251      5.259656
  C      -8.084741     -6.830704      6.046392
  C      -8.254930     -5.427242      5.459657
  C      -7.555023     -4.975299      4.113901
  C      -8.309939     -5.647294      2.896474
  C      -9.208036     -4.747031      2.036809
  C     -10.052080     -3.789080      2.875586
  C      -9.146840     -2.917631      3.716727
  C      -7.853973     -3.472132      4.200265
  C      -2.472199     -0.147466      6.444750
  N      -2.580775     -1.593065      6.275883
  C      -2.437199     -2.321877      7.538553
  C      -2.355178     -3.837560      7.378405
  C      -3.551726     -4.588248      6.698039
  C      -3.652929     -6.013702      7.316695
  C      -3.855440     -6.032213      8.845692
  C      -4.706897     -4.850977      9.344645
  C      -5.664723     -4.412563      8.240260
  C      -4.926590     -3.923667      6.978122
  H       2.824133     -2.553751      3.532416
  H       3.098789     -1.629021      2.020744
  H       1.941839     -2.973173      2.040094
  H       1.664155     -0.335040      3.309962
  H       0.801631     -2.094980      4.816207
  H      -0.324022     -0.855634      4.228779
  H       0.000921     -3.711881      3.115569
  H      -1.201995     -3.173102      4.273287
  H      -0.387742     -3.383665      0.666034
  H      -0.139475     -1.696559      1.083777
  H      -1.182728     -1.827359     -1.141111
  H      -2.519720     -2.802423     -0.526292
  H      -3.309422     -0.507823     -0.733537
  H      -1.918341      0.115153      0.170265
  H      -3.906631      0.016064      1.650801
  H      -4.109153     -1.720686      1.326989
  H      -2.857336     -1.290393      3.504066
  H      -1.614448     -0.459386      2.574483
  H     -10.514681     -7.963564      6.366534
  H     -10.556235     -7.122716      4.795579
  H     -10.475188     -8.893860      4.833298
  H      -8.280097     -8.806049      5.603843
  H      -8.539581     -6.796159      7.063037
  H      -7.016981     -7.038892      6.193986
  H      -7.887528     -4.750570      6.248921
  H      -9.333181     -5.209216      5.357701
  H      -7.564587     -6.110301      2.237059
  H      -8.917869     -6.476075      3.281296
  H      -9.858593     -5.383408      1.416122
  H      -8.603078     -4.145755      1.343072
  H     -10.739417     -4.345002      3.537980
  H     -10.675725     -3.154277      2.224244
  H      -9.635510     -2.163312      4.341338
  H      -7.578522     -1.609718      3.353110
  H      -6.418099     -3.409007      1.834143
  H      -7.498745     -3.039022      5.143187
  H      -3.337535      0.218285      7.019289
  H      -2.485161      0.341546      5.460435
  H      -1.553322      0.165206      6.980882
  H      -1.860078     -1.920528      5.628063
  H      -3.293124     -2.051080      8.180490
  H      -1.530065     -1.983565      8.086107
  H      -1.445274     -4.081890      6.804817
  H      -2.178328     -4.236156      8.389557
  H      -2.767477     -6.618095      7.074902
  H      -4.506417     -6.507140      6.823372
  H      -4.348504     -6.980440      9.115634
  H      -2.882580     -6.041935      9.361784
  H      -5.256912     -5.131833     10.256053
  H      -4.061257     -4.001908      9.624193
  H      -6.341927     -3.621781      8.599887
  H      -6.312003     -5.268439      7.981161
  H      -4.813546     -2.832720      7.025506
  H      -5.541519     -4.170864      6.099042
  N      -4.824913     -2.184105      4.461156
  H      -5.692886     -2.278300      4.991753
  H      -4.943938     -1.423210      3.790905
  H      -4.064147     -1.948274      5.142558
  N      -5.445370     -3.617089      2.086200
  N      -7.882823     -2.540351      3.049042
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.970630209667
  N      -2.616979     -3.745194      2.331488
  C      -2.727552     -4.636372      1.193100
  C      -2.897874     -6.095280      1.647510
  N      -3.669770     -6.194429      2.925242
  C      -4.917521     -7.001834      2.832400
  C      -5.813139     -6.694730      4.034610
  N      -6.102350     -5.270129      4.158733
  Mo     -4.374025     -4.117724      3.425934
  N      -3.333234     -4.630860      5.231332
  C      -2.242427     -5.521643      4.826213
  C      -2.810645     -6.696606      4.043938
  H      -1.659665     -5.918453      5.674782
  H      -1.527292     -5.002187      4.170122
  H      -3.434339     -7.305310      4.708530
  H      -2.019193     -7.344760      3.629590
  H      -6.722973     -7.307569      3.929859
  H      -5.303737     -7.080612      4.943804
  H      -5.424498     -6.708296      1.903278
  H      -4.669182     -8.080415      2.779116
  H      -1.850049     -4.621431      0.526318
  H      -3.613677     -4.367579      0.569752
  H      -1.909271     -6.549026      1.805747
  H      -3.414738     -6.681129      0.871816
  C       2.327952     -2.148801      2.535914
  N       1.270614     -1.210213      2.895385
  C       0.325560     -1.744949      3.880030
  C      -0.594236     -2.865194      3.377345
  C      -1.647991     -2.606127      2.268433
  C      -0.946389     -2.437171      0.901464
  C      -1.868218     -1.972938     -0.233173
  C      -2.634257     -0.700648      0.137863
  C      -3.350586     -0.875539      1.477469
  C      -2.339649     -1.259119      2.554052
  C     -10.130546     -7.949353      5.319591
  N      -8.673113     -7.909578      5.266103
  C      -8.090857     -6.814881      6.049014
  C      -8.259302     -5.416640      5.451646
  C      -7.546200     -4.985306      4.106208
  C      -8.286704     -5.677618      2.900959
  C      -9.222729     -4.813201      2.038641
  C     -10.060942     -3.837216      2.860732
  C      -9.151303     -2.943664      3.674653
  C      -7.848756     -3.479521      4.165349
  C      -2.451178     -0.124543      6.526638
  N      -2.573174     -1.565264      6.320556
  C      -2.435726     -2.321196      7.565848
  C      -2.367754     -3.837216      7.388327
  C      -3.563232     -4.581514      6.697570
  C      -3.677391     -6.006001      7.316330
  C      -3.883158     -6.021903      8.845633
  C      -4.724753     -4.832615      9.341646
  C      -5.675679     -4.387810      8.235394
  C      -4.932056     -3.904859      6.973745
  H       2.845096     -2.594293      3.413594
  H       3.075923     -1.638391      1.913394
  H       1.910243     -2.974904      1.942116
  H       1.691586     -0.361923      3.278248
  H       0.856706     -2.152327      4.772536
  H      -0.277774     -0.898578      4.242983
  H       0.010117     -3.737784      3.077187
  H      -1.173173     -3.196447      4.255541
  H      -0.420935     -3.363341      0.621756
  H      -0.157108     -1.684466      1.060356
  H      -1.268625     -1.801062     -1.142067
  H      -2.597335     -2.759061     -0.481381
  H      -3.352178     -0.443430     -0.657754
  H      -1.925890      0.144407      0.216113
  H      -3.866136      0.061962      1.753123
  H      -4.116408     -1.666017      1.395763
  H      -2.789644     -1.297677      3.550774
  H      -1.563140     -0.476441      2.599442
  H     -10.538896     -7.916790      6.353224
  H     -10.552700     -7.094011      4.771535
  H     -10.491886     -8.864734      4.831273
  H      -8.305203     -8.792762      5.622280
  H      -8.544173     -6.773222      7.066538
  H      -7.023188     -7.026125      6.195059
  H      -7.900818     -4.729082      6.234434
  H      -9.337780     -5.202393      5.339770
  H      -7.529321     -6.118711      2.239571
  H      -8.855868     -6.521195      3.309844
  H      -9.879589     -5.467437      1.445097
  H      -8.633399     -4.225568      1.319710
  H     -10.743829     -4.376026      3.540003
  H     -10.688801     -3.215425      2.200813
  H      -9.639460     -2.172704      4.276982
  H      -7.588570     -1.639023      3.264710
  H      -6.413736     -3.439637      1.810364
  H      -7.492784     -3.026177      5.095969
  H      -3.309529      0.231773      7.116378
  H      -2.467416      0.392816      5.556158
  H      -1.526695      0.167072      7.065629
  H      -1.858033     -1.883800      5.662923
  H      -3.289104     -2.052371      8.212401
  H      -1.526685     -1.999480      8.118908
  H      -1.454128     -4.088832      6.824711
  H      -2.203440     -4.244037      8.398927
  H      -2.795975     -6.615867      7.077156
  H      -4.533185     -6.491918      6.819876
  H      -4.385544     -6.965252      9.115231
  H      -2.911520     -6.039692      9.363916
  H      -5.278849     -5.107449     10.252453
  H      -4.072529     -3.988951      9.620431
  H      -6.348316     -3.592057      8.592628
  H      -6.327458     -5.239119      7.975649
  H      -4.809117     -2.814875      7.022231
  H      -5.547097     -4.146340      6.094138
  N      -4.833238     -2.185915      4.443523
  H      -5.707245     -2.264043      4.965170
  H      -4.935024     -1.431348      3.763060
  H      -4.071964     -1.953362      5.127767
  N      -5.440128     -3.637753      2.073999
  N      -7.889234     -2.577767      2.994610
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.971407299183
  N      -2.611921     -3.737725      2.346773
  C      -2.719216     -4.634384      1.213038
  C      -2.887359     -6.092338      1.670997
  N      -3.668263     -6.190427      2.942971
  C      -4.915131     -6.995231      2.838144
  C      -5.815007     -6.688866      4.036063
  N      -6.099711     -5.263351      4.166352
  Mo     -4.368506     -4.109537      3.437967
  N      -3.334040     -4.623780      5.248326
  C      -2.248908     -5.525797      4.852417
  C      -2.821020     -6.698109      4.069186
  H      -1.674581     -5.923856      5.706888
  H      -1.525913     -5.015704      4.199419
  H      -3.454542     -7.299853      4.730635
  H      -2.032526     -7.354310      3.661687
  H      -6.726671     -7.297563      3.923850
  H      -5.310897     -7.079908      4.945018
  H      -5.415443     -6.699159      1.906095
  H      -4.667968     -8.074089      2.784388
  H      -1.841816     -4.620095      0.546679
  H      -3.605843     -4.368925      0.588520
  H      -1.898732     -6.543433      1.836664
  H      -3.397632     -6.681347      0.893274
  C       2.340100     -2.145984      2.487811
  N       1.289416     -1.210419      2.873064
  C       0.362334     -1.752038      3.869839
  C      -0.567207     -2.868845      3.376414
  C      -1.640984     -2.601972      2.283709
  C      -0.956761     -2.421877      0.908578
  C      -1.895646     -1.958718     -0.212743
  C      -2.664617     -0.692178      0.173414
  C      -3.363234     -0.874810      1.522211
  C      -2.336620     -1.257727      2.585891
  C     -10.118172     -7.972303      5.293758
  N      -8.660872     -7.918865      5.249964
  C      -8.094650     -6.815697      6.032834
  C      -8.269986     -5.420096      5.429303
  C      -7.543267     -4.980820      4.092924
  C      -8.266384     -5.667995      2.869448
  C      -9.236557     -4.811348      2.039888
  C     -10.069076     -3.854028      2.889736
  C      -9.154288     -2.948990      3.684313
  C      -7.845251     -3.477918      4.156666
  C      -2.422436     -0.154270      6.453859
  N      -2.558871     -1.598095      6.286994
  C      -2.431167     -2.323384      7.552275
  C      -2.372905     -3.841231      7.403927
  C      -3.571237     -4.576409      6.711520
  C      -3.697028     -6.000569      7.327313
  C      -3.911477     -6.017570      8.855087
  C      -4.749965     -4.824251      9.347628
  C      -5.692260     -4.371894      8.236312
  C      -4.937769     -3.891133      6.980598
  H       2.870710     -2.600480      3.352545
  H       3.078641     -1.629924      1.859045
  H       1.912434     -2.965716      1.892435
  H       1.717790     -0.366695      3.256273
  H       0.910075     -2.165163      4.749460
  H      -0.234900     -0.907895      4.247900
  H       0.031832     -3.739779      3.060177
  H      -1.129509     -3.205959      4.262791
  H      -0.426481     -3.342829      0.618405
  H      -0.172024     -1.663573      1.062656
  H      -1.308617     -1.780100     -1.128640
  H      -2.623178     -2.748152     -0.454578
  H      -3.394275     -0.436605     -0.611684
  H      -1.960024      0.156530      0.244862
  H      -3.880737      0.058147      1.807256
  H      -4.125966     -1.671028      1.451446
  H      -2.779428     -1.301001      3.587810
  H      -1.562876     -0.471668      2.626007
  H     -10.533716     -7.939834      6.324226
  H     -10.544908     -7.122710      4.739680
  H     -10.467359     -8.892943      4.806232
  H      -8.286786     -8.797201      5.611463
  H      -8.557111     -6.774323      7.046003
  H      -7.026845     -7.017636      6.189262
  H      -7.928839     -4.728143      6.216862
  H      -9.348548     -5.217635      5.302707
  H      -7.496610     -6.058543      2.190740
  H      -8.800747     -6.546753      3.250713
  H      -9.896368     -5.474046      1.458373
  H      -8.677283     -4.207691      1.310553
  H     -10.724150     -4.406128      3.586145
  H     -10.724822     -3.242873      2.248060
  H      -9.638166     -2.180654      4.294695
  H      -7.603491     -1.637606      3.253789
  H      -6.408434     -3.453544      1.817282
  H      -7.478309     -3.024150      5.084066
  H      -3.279594      0.227444      7.029961
  H      -2.428799      0.335217      5.469456
  H      -1.496987      0.142050      6.988142
  H      -1.846491     -1.942315      5.638887
  H      -3.285414     -2.035550      8.189325
  H      -1.521694     -1.996039      8.101911
  H      -1.457417     -4.108923      6.850402
  H      -2.219805     -4.234393      8.421434
  H      -2.817410     -6.615299      7.091103
  H      -4.553284     -6.480598      6.825974
  H      -4.419697     -6.958925      9.120640
  H      -2.942857     -6.040766      9.378712
  H      -5.311195     -5.097688     10.254504
  H      -4.094886     -3.984399      9.632327
  H      -6.362481     -3.572965      8.591004
  H      -6.347716     -5.218699      7.970368
  H      -4.808457     -2.802082      7.031348
  H      -5.549907     -4.127526      6.097121
  N      -4.818631     -2.171433      4.448033
  H      -5.694521     -2.240860      4.968194
  H      -4.912816     -1.417080      3.766282
  H      -4.059361     -1.941799      5.133988
  N      -5.434064     -3.636856      2.083340
  N      -7.905016     -2.578520      2.983996
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.971858513500
  N      -2.608819     -3.735039      2.355073
  C      -2.708697     -4.639503      1.226884
  C      -2.867264     -6.095707      1.692431
  N      -3.660715     -6.192858      2.956581
  C      -4.906395     -6.997345      2.839679
  C      -5.814995     -6.694812      4.032296
  N      -6.098281     -5.268864      4.169909
  Mo     -4.366851     -4.110817      3.443713
  N      -3.336548     -4.620576      5.258535
  C      -2.250904     -5.525033      4.870020
  C      -2.822758     -6.699960      4.089963
  H      -1.678941     -5.919440      5.727941
  H      -1.526310     -5.018320      4.216192
  H      -3.462929     -7.294667      4.750979
  H      -2.035392     -7.362566      3.690352
  H      -6.726731     -7.301053      3.910407
  H      -5.318150     -7.092493      4.942052
  H      -5.399012     -6.698287      1.904465
  H      -4.659228     -8.076203      2.784726
  H      -1.831504     -4.622348      0.560455
  H      -3.597225     -4.383759      0.600981
  H      -1.875867     -6.534968      1.872416
  H      -3.362896     -6.695448      0.913283
  C       2.345608     -2.134448      2.437038
  N       1.298168     -1.205778      2.846111
  C       0.388358     -1.758910      3.852328
  C      -0.546304     -2.875006      3.365206
  C      -1.634198     -2.601867      2.288017
  C      -0.965397     -2.415085      0.905093
  C      -1.916044     -1.947985     -0.204230
  C      -2.675770     -0.679934      0.194315
  C      -3.359228     -0.864620      1.550646
  C      -2.324000     -1.256788      2.602795
  C     -10.113047     -7.981008      5.267982
  N      -8.655571     -7.923833      5.238384
  C      -8.098633     -6.817374      6.023039
  C      -8.277196     -5.423461      5.416698
  C      -7.541788     -4.982044      4.085885
  C      -8.257095     -5.663673      2.854368
  C      -9.263334     -4.819110      2.053993
  C     -10.081043     -3.864270      2.922090
  C      -9.152087     -2.950874      3.692610
  C      -7.838139     -3.478756      4.150013
  C      -2.394780     -0.162716      6.443439
  N      -2.551647     -1.605643      6.285508
  C      -2.430680     -2.323868      7.555724
  C      -2.383276     -3.842534      7.416316
  C      -3.581935     -4.572258      6.719986
  C      -3.715468     -5.995648      7.335330
  C      -3.938865     -6.011705      8.861800
  C      -4.779107     -4.817325      9.349179
  C      -5.711988     -4.361115      8.231296
  C      -4.947270     -3.880857      6.981457
  H       2.890603     -2.594856      3.289575
  H       3.073190     -1.610601      1.802008
  H       1.911619     -2.950074      1.840709
  H       1.730093     -0.364288      3.229769
  H       0.951838     -2.176857      4.719419
  H      -0.206682     -0.920390      4.245760
  H       0.049955     -3.743956      3.037836
  H      -1.093674     -3.217687      4.257989
  H      -0.435785     -3.333473      0.605290
  H      -0.181413     -1.655221      1.054120
  H      -1.339685     -1.769357     -1.126911
  H      -2.648398     -2.735304     -0.438994
  H      -3.413274     -0.418999     -0.581529
  H      -1.967102      0.165719      0.260698
  H      -3.868463      0.069510      1.845911
  H      -4.124255     -1.656997      1.483856
  H      -2.759711     -1.299220      3.608645
  H      -1.547354     -0.473396      2.636666
  H     -10.539221     -7.945096      6.293905
  H     -10.536308     -7.135427      4.705174
  H     -10.454391     -8.905100      4.781309
  H      -8.282315     -8.800044      5.605623
  H      -8.566478     -6.776786      7.033707
  H      -7.030994     -7.015069      6.185076
  H      -7.946365     -4.728341      6.205897
  H      -9.355477     -5.227904      5.282112
  H      -7.480782     -6.009339      2.158761
  H      -8.756718     -6.569307      3.220884
  H      -9.932987     -5.490664      1.494053
  H      -8.732140     -4.212070      1.307298
  H     -10.715464     -4.416404      3.637441
  H     -10.758612     -3.261361      2.294426
  H      -9.626797     -2.177010      4.303531
  H      -7.605006     -1.645041      3.237646
  H      -6.407262     -3.481383      1.809078
  H      -7.458433     -3.024369      5.072210
  H      -3.245097      0.235132      7.018768
  H      -2.395866      0.320815      5.456304
  H      -1.464230      0.123612      6.974242
  H      -1.845227     -1.963811      5.638191
  H      -3.283072     -2.025227      8.190239
  H      -1.518772     -2.000937      8.104298
  H      -1.466255     -4.119679      6.869796
  H      -2.238496     -4.231237      8.436625
  H      -2.835494     -6.611919      7.104094
  H      -4.569948     -6.473693      6.829262
  H      -4.449453     -6.952537      9.124699
  H      -2.973382     -6.035565      9.391099
  H      -5.348122     -5.091294     10.251045
  H      -4.124945     -3.979066      9.640712
  H      -6.382957     -3.561116      8.582107
  H      -6.367664     -5.206097      7.959114
  H      -4.813516     -2.792457      7.034930
  H      -5.555657     -4.113012      6.094274
  N      -4.813479     -2.167447      4.445405
  H      -5.694289     -2.227588      4.958369
  H      -4.895377     -1.414008      3.760821
  H      -4.058959     -1.942917      5.136964
  N      -5.432177     -3.651212      2.083744
  N      -7.911156     -2.585551      2.973553
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.972304827919
  N      -2.606097     -3.730598      2.362490
  C      -2.704405     -4.642332      1.240416
  C      -2.848384     -6.095368      1.717330
  N      -3.652185     -6.190421      2.975136
  C      -4.896069     -6.995603      2.848697
  C      -5.811067     -6.694338      4.036441
  N      -6.094783     -5.268780      4.179528
  Mo     -4.363059     -4.105755      3.454303
  N      -3.340710     -4.613577      5.274851
  C      -2.253192     -5.518935      4.893483
  C      -2.822202     -6.696158      4.115089
  H      -1.684040     -5.910205      5.754850
  H      -1.527005     -5.013762      4.240024
  H      -3.468169     -7.285893      4.774509
  H      -2.035002     -7.363281      3.722564
  H      -6.721730     -7.300316      3.909994
  H      -5.318391     -7.095093      4.946922
  H      -5.383154     -6.695909      1.910770
  H      -4.647868     -8.074213      2.794865
  H      -1.831270     -4.621768      0.569173
  H      -3.598311     -4.397071      0.617974
  H      -1.852774     -6.518218      1.912237
  H      -3.328025     -6.710119      0.939591
  C       2.351349     -2.120864      2.376556
  N       1.306126     -1.199081      2.806520
  C       0.416013     -1.763203      3.823896
  C      -0.525698     -2.878077      3.346212
  C      -1.630677     -2.600547      2.287781
  C      -0.980586     -2.407726      0.896516
  C      -1.947127     -1.939263     -0.198331
  C      -2.698679     -0.670130      0.213127
  C      -3.363651     -0.856460      1.578891
  C      -2.315884     -1.256107      2.616734
  C     -10.104592     -7.985392      5.235817
  N      -8.647014     -7.926541      5.224240
  C      -8.099424     -6.819391      6.015224
  C      -8.281745     -5.426201      5.408634
  C      -7.538862     -4.981324      4.083220
  C      -8.237826     -5.658871      2.841550
  C      -9.277886     -4.833985      2.061559
  C     -10.087463     -3.876980      2.934241
  C      -9.154271     -2.955231      3.688703
  C      -7.836580     -3.478395      4.142654
  C      -2.351497     -0.184219      6.433619
  N      -2.531672     -1.625537      6.288904
  C      -2.430055     -2.331802      7.567865
  C      -2.398326     -3.851408      7.441923
  C      -3.596696     -4.569417      6.734137
  C      -3.742713     -5.994005      7.343459
  C      -3.976361     -6.014449      8.868183
  C      -4.812208     -4.815900      9.353543
  C      -5.734499     -4.348918      8.231399
  C      -4.958675     -3.868139      6.988679
  H       2.909949     -2.583959      3.218763
  H       3.068017     -1.589618      1.735270
  H       1.913383     -2.934958      1.781188
  H       1.741514     -0.359354      3.189602
  H       0.997798     -2.185549      4.676409
  H      -0.176733     -0.931034      4.233898
  H       0.065450     -3.745936      3.006488
  H      -1.055827     -3.223121      4.247410
  H      -0.451500     -3.322840      0.585717
  H      -0.198873     -1.644044      1.037199
  H      -1.382713     -1.760376     -1.128442
  H      -2.683385     -2.725607     -0.425467
  H      -3.445693     -0.405467     -0.552128
  H      -1.986954      0.173434      0.271736
  H      -3.865081      0.077519      1.886753
  H      -4.131418     -1.646787      1.518776
  H      -2.742007     -1.301454      3.627154
  H      -1.538183     -0.473418      2.643607
  H     -10.543861     -7.947549      6.256105
  H     -10.521551     -7.141958      4.665045
  H     -10.438493     -8.911254      4.747249
  H      -8.277009     -8.802540      5.595457
  H      -8.573363     -6.783575      7.023172
  H      -7.032154     -7.013542      6.183008
  H      -7.960392     -4.728102      6.199438
  H      -9.359873     -5.238931      5.268931
  H      -7.450025     -5.956055      2.136705
  H      -8.699972     -6.590752      3.194033
  H      -9.952975     -5.518229      1.523920
  H      -8.768847     -4.228929      1.298657
  H     -10.712141     -4.425495      3.661004
  H     -10.775255     -3.282725      2.309790
  H      -9.625835     -2.177176      4.296968
  H      -7.609704     -1.653719      3.217716
  H      -6.406210     -3.500482      1.813987
  H      -7.451454     -3.017539      5.059435
  H      -3.196911      0.232011      7.003334
  H      -2.341946      0.291241      5.442806
  H      -1.418090      0.091680      6.964891
  H      -1.827567     -2.003117      5.649743
  H      -3.283992     -2.017316      8.192528
  H      -1.518664     -2.014126      8.120650
  H      -1.477239     -4.143416      6.910263
  H      -2.271118     -4.234122      8.466736
  H      -2.863779     -6.613079      7.115208
  H      -4.596060     -6.465305      6.829575
  H      -4.494087     -6.953110      9.124742
  H      -3.014744     -6.045581      9.404083
  H      -5.388965     -5.089067     10.250737
  H      -4.154669     -3.982771      9.652427
  H      -6.401949     -3.545756      8.581907
  H      -6.394463     -5.187847      7.951540
  H      -4.817217     -2.780940      7.047763
  H      -5.563993     -4.090746      6.096881
  N      -4.798854     -2.154765      4.446615
  H      -5.683389     -2.201203      4.955041
  H      -4.868741     -1.402243      3.759144
  H      -4.046179     -1.933737      5.140520
  N      -5.429100     -3.656928      2.090912
  N      -7.917851     -2.594884      2.960065
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.972412879748
  N      -2.601270     -3.729027      2.367818
  C      -2.695140     -4.648090      1.250890
  C      -2.822632     -6.098229      1.738005
  N      -3.638726     -6.192838      2.988248
  C      -4.881156     -6.998530      2.850495
  C      -5.804188     -6.702442      4.033535
  N      -6.088285     -5.277834      4.184843
  Mo     -4.358075     -4.108021      3.461260
  N      -3.341691     -4.611740      5.285894
  C      -2.252090     -5.517562      4.911374
  C      -2.817943     -6.697389      4.134845
  H      -1.684855     -5.905497      5.775457
  H      -1.525021     -5.013528      4.257716
  H      -3.470035     -7.282003      4.792586
  H      -2.030634     -7.368831      3.749969
  H      -6.713904     -7.307773      3.899239
  H      -5.317409     -7.109419      4.944669
  H      -5.361862     -6.695904      1.910269
  H      -4.631809     -8.076756      2.795113
  H      -1.825263     -4.622414      0.575747
  H      -3.593911     -4.414865      0.631052
  H      -1.822735     -6.502140      1.949704
  H      -3.282929     -6.728691      0.960895
  C       2.354874     -2.102016      2.323746
  N       1.310126     -1.188617      2.772677
  C       0.437736     -1.764609      3.798600
  C      -0.506642     -2.880453      3.327652
  C      -1.625137     -2.600451      2.285160
  C      -0.993247     -2.403147      0.886098
  C      -1.975122     -1.933996     -0.194520
  C      -2.717037     -0.662949      0.228363
  C      -3.363254     -0.849863      1.602876
  C      -2.303426     -1.256204      2.626186
  C     -10.111204     -7.975133      5.205988
  N      -8.653224     -7.928261      5.208605
  C      -8.102994     -6.827320      6.006506
  C      -8.279955     -5.432047      5.404328
  C      -7.531909     -4.986230      4.083262
  C      -8.222474     -5.655920      2.835516
  C      -9.298787     -4.848261      2.082404
  C     -10.091809     -3.886477      2.964956
  C      -9.146433     -2.959291      3.697124
  C      -7.824459     -3.482543      4.140786
  C      -2.316688     -0.191216      6.438118
  N      -2.520980     -1.629691      6.295925
  C      -2.434748     -2.332402      7.578449
  C      -2.414607     -3.853194      7.460916
  C      -3.609115     -4.567318      6.742974
  C      -3.763966     -5.991664      7.350951
  C      -4.012531     -6.012569      8.873289
  C      -4.851022     -4.812752      9.351240
  C      -5.759761     -4.341096      8.220139
  C      -4.970106     -3.860007      6.986260
  H       2.926899     -2.566250      3.156307
  H       3.060221     -1.563165      1.676248
  H       1.914217     -2.915715      1.729770
  H       1.746192     -0.349036      3.155468
  H       1.034882     -2.189963      4.638786
  H      -0.154714     -0.939573      4.223167
  H       0.082130     -3.746275      2.978422
  H      -1.022375     -3.228374      4.235709
  H      -0.465700     -3.315472      0.565375
  H      -0.212676     -1.636694      1.018051
  H      -1.423663     -1.756434     -1.132658
  H      -2.716051     -2.719190     -0.411822
  H      -3.473488     -0.394625     -0.526219
  H      -2.001677      0.178042      0.278609
  H      -3.856092      0.085072      1.921607
  H      -4.133815     -1.637251      1.548478
  H      -2.717241     -1.302962      3.641343
  H      -1.524176     -0.474978      2.644493
  H     -10.560569     -7.932500      6.221735
  H     -10.515456     -7.129415      4.629629
  H     -10.447588     -8.899031      4.715435
  H      -8.293600     -8.807869      5.581442
  H      -8.579035     -6.794712      7.013573
  H      -7.036816     -7.026792      6.175197
  H      -7.959677     -4.735694      6.196924
  H      -9.357482     -5.243355      5.263887
  H      -7.430533     -5.906892      2.117285
  H      -8.647076     -6.610406      3.174875
  H      -9.984325     -5.542139      1.571247
  H      -8.816178     -4.247056      1.299788
  H     -10.703327     -4.429919      3.706511
  H     -10.792858     -3.298155      2.349387
  H      -9.608599     -2.174441      4.303831
  H      -7.589693     -1.648544      3.193487
  H      -6.403140     -3.526618      1.814107
  H      -7.428550     -3.017429      5.050695
  H      -3.154377      0.239286      7.008491
  H      -2.300385      0.283826      5.447216
  H      -1.378475      0.069981      6.968549
  H      -1.821189     -2.021588      5.660564
  H      -3.289761     -2.007120      8.196015
  H      -1.524270     -2.020338      8.135968
  H      -1.489066     -4.155277      6.943023
  H      -2.302695     -4.230987      8.489208
  H      -2.883217     -6.611008      7.130681
  H      -4.612606     -6.461560      6.828327
  H      -4.534278     -6.950445      9.124378
  H      -3.056354     -6.045555      9.418704
  H      -5.438375     -5.086145     10.241467
  H      -4.195187     -3.981637      9.659106
  H      -6.428427     -3.536698      8.565558
  H      -6.419348     -5.177579      7.931873
  H      -4.824179     -2.773430      7.049219
  H      -5.568742     -4.077106      6.088754
  N      -4.788849     -2.152911      4.447585
  H      -5.678827     -2.187661      4.947613
  H      -4.843787     -1.400538      3.758419
  H      -4.040419     -1.938393      5.147730
  N      -5.425129     -3.670420      2.094220
  N      -7.916974     -2.609199      2.952317
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.972914653678
  N      -2.594305     -3.727679      2.371399
  C      -2.686947     -4.653007      1.258956
  C      -2.795621     -6.099750      1.756323
  N      -3.622693     -6.194072      2.999888
  C      -4.863890     -6.999794      2.850806
  C      -5.793892     -6.710151      4.029773
  N      -6.078651     -5.287346      4.190896
  Mo     -4.350184     -4.109570      3.469400
  N      -3.340472     -4.610769      5.297660
  C      -2.249045     -5.517125      4.928972
  C      -2.811222     -6.698690      4.152642
  H      -1.683635     -5.902696      5.795228
  H      -1.521364     -5.013471      4.275662
  H      -3.469552     -7.279327      4.807621
  H      -2.023645     -7.373567      3.774618
  H      -6.702424     -7.315431      3.887796
  H      -5.312562     -7.124561      4.940919
  H      -5.339177     -6.693438      1.909055
  H      -4.612963     -8.077421      2.792942
  H      -1.822092     -4.621797      0.578006
  H      -3.591969     -4.431187      0.644079
  H      -1.791250     -6.482708      1.984404
  H      -3.235712     -6.746967      0.981004
  C       2.361730     -2.075458      2.283774
  N       1.311561     -1.171381      2.740505
  C       0.453479     -1.756937      3.772479
  C      -0.489249     -2.876944      3.308092
  C      -1.619358     -2.599482      2.278020
  C      -1.002948     -2.402733      0.872373
  C      -1.997938     -1.937672     -0.198205
  C      -2.734785     -0.665585      0.230990
  C      -3.365078     -0.850985      1.612741
  C      -2.294075     -1.256142      2.625422
  C     -10.123459     -7.955324      5.173550
  N      -8.665137     -7.930019      5.187987
  C      -8.104579     -6.842612      5.996978
  C      -8.270132     -5.441781      5.406409
  C      -7.521672     -4.991888      4.089406
  C      -8.206499     -5.647358      2.834584
  C      -9.319013     -4.854810      2.112128
  C     -10.091780     -3.887610      3.006137
  C      -9.132798     -2.960364      3.717806
  C      -7.807530     -3.487612      4.149792
  C      -2.278220     -0.199319      6.438361
  N      -2.509827     -1.634017      6.300381
  C      -2.444470     -2.331165      7.588398
  C      -2.434508     -3.853668      7.482603
  C      -3.621552     -4.567121      6.751538
  C      -3.784278     -5.991542      7.358299
  C      -4.053795     -6.013678      8.876894
  C      -4.898998     -4.814387      9.344562
  C      -5.790323     -4.339039      8.201198
  C      -4.983074     -3.855959      6.979734
  H       2.942959     -2.534385      3.112925
  H       3.058083     -1.530330      1.631838
  H       1.924983     -2.893758      1.693032
  H       1.743371     -0.329080      3.122389
  H       1.062956     -2.181139      4.604428
  H      -0.142577     -0.938933      4.205740
  H       0.099558     -3.740097      2.952161
  H      -0.992271     -3.226326      4.222605
  H      -0.475651     -3.313086      0.546441
  H      -0.224311     -1.632384      0.994318
  H      -1.456450     -1.761688     -1.142500
  H      -2.740712     -2.723793     -0.407483
  H      -3.499495     -0.398074     -0.515465
  H      -2.018402      0.175057      0.271704
  H      -3.854563      0.083503      1.937912
  H      -4.135627     -1.639233      1.565376
  H      -2.696404     -1.304899      3.644473
  H      -1.516663     -0.472923      2.635143
  H     -10.580875     -7.908406      6.185582
  H     -10.510729     -7.102697      4.595703
  H     -10.469373     -8.873108      4.678263
  H      -8.320919     -8.816910      5.557927
  H      -8.580779     -6.816000      7.004101
  H      -7.040136     -7.053798      6.163340
  H      -7.943158     -4.752627      6.202324
  H      -9.347096     -5.245017      5.271789
  H      -7.413338     -5.850493      2.102506
  H      -8.595386     -6.622785      3.155698
  H     -10.016905     -5.556241      1.629201
  H      -8.864058     -4.258544      1.309367
  H     -10.692467     -4.426549      3.759840
  H     -10.803566     -3.301857      2.400542
  H      -9.582343     -2.169410      4.326154
  H      -7.595937     -1.678894      3.183479
  H      -6.398877     -3.548018      1.822787
  H      -7.400407     -3.019885      5.053588
  H      -3.107512      0.247360      7.008430
  H      -2.253359      0.274434      5.447026
  H      -1.335380      0.045580      6.968668
  H      -1.813245     -2.043338      5.672420
  H      -3.302970     -1.994237      8.194617
  H      -1.537538     -2.022925      8.153806
  H      -1.502637     -4.164910      6.982225
  H      -2.341597     -4.224472      8.515044
  H      -2.899497     -6.609188      7.149464
  H      -4.624720     -6.462474      6.823737
  H      -4.578883     -6.951682      9.120152
  H      -3.105351     -6.047166      9.435591
  H      -5.500081     -5.089320     10.225078
  H      -4.247845     -3.984294      9.664645
  H      -6.462453     -3.534425      8.539479
  H      -6.447331     -5.173928      7.901912
  H      -4.834348     -2.769706      7.047371
  H      -5.571516     -4.067819      6.074398
  N      -4.772384     -2.152314      4.454409
  H      -5.666942     -2.176250      4.947585
  H      -4.813675     -1.398450      3.766012
  H      -4.027289     -1.945285      5.160264
  N      -5.420138     -3.680384      2.101035
  N      -7.910178     -2.620410      2.957766
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973150215439
  N      -2.594872     -3.726593      2.376064
  C      -2.686775     -4.662873      1.272274
  C      -2.784460     -6.104471      1.784206
  N      -3.617960     -6.191124      3.023543
  C      -4.857779     -6.998559      2.872167
  C      -5.795411     -6.704481      4.044128
  N      -6.080584     -5.280897      4.199305
  Mo     -4.350256     -4.103562      3.476062
  N      -3.342972     -4.593420      5.310638
  C      -2.248628     -5.497594      4.947380
  C      -2.809313     -6.687232      4.181686
  H      -1.680414     -5.873917      5.816147
  H      -1.523975     -4.995345      4.288955
  H      -3.468487     -7.261364      4.841176
  H      -2.021484     -7.365886      3.810703
  H      -6.703452     -7.309322      3.896656
  H      -5.321931     -7.117475      4.959905
  H      -5.327536     -6.697283      1.925990
  H      -4.605695     -8.076366      2.820846
  H      -1.825502     -4.633571      0.587010
  H      -3.596056     -4.451834      0.659899
  H      -1.777761     -6.474218      2.023810
  H      -3.212618     -6.765754      1.014073
  C       2.360864     -2.078747      2.232679
  N       1.317568     -1.175482      2.705889
  C       0.473282     -1.763016      3.748267
  C      -0.475862     -2.882043      3.293376
  C      -1.618311     -2.599938      2.275848
  C      -1.014918     -2.397145      0.864870
  C      -2.021039     -1.932679     -0.195414
  C      -2.756641     -0.663353      0.243860
  C      -3.373273     -0.852813      1.631289
  C      -2.291943     -1.257821      2.633541
  C     -10.124936     -7.955356      5.118219
  N      -8.667319     -7.928779      5.163108
  C      -8.124139     -6.838225      5.979776
  C      -8.286149     -5.438044      5.385959
  C      -7.523125     -4.987783      4.078481
  C      -8.191270     -5.644527      2.814130
  C      -9.333388     -4.874501      2.112342
  C     -10.099759     -3.906585      3.013382
  C      -9.137818     -2.966322      3.704562
  C      -7.809400     -3.485227      4.131501
  C      -2.247568     -0.202865      6.465727
  N      -2.501058     -1.633918      6.328140
  C      -2.435756     -2.334556      7.613949
  C      -2.436708     -3.855755      7.501274
  C      -3.626933     -4.556532      6.764836
  C      -3.789455     -5.984903      7.360487
  C      -4.052529     -6.018408      8.879850
  C      -4.894765     -4.822336      9.360664
  C      -5.789665     -4.336870      8.224224
  C      -4.986062     -3.844190      7.004544
  H       2.953456     -2.539780      3.052490
  H       3.048170     -1.532785      1.572008
  H       1.914894     -2.895342      1.646588
  H       1.754900     -0.334107      3.083378
  H       1.093315     -2.189443      4.571141
  H      -0.116734     -0.945818      4.190853
  H       0.108172     -3.744859      2.928731
  H      -0.967350     -3.233446      4.213576
  H      -0.485363     -3.303796      0.531996
  H      -0.238867     -1.623603      0.982857
  H      -1.489541     -1.753266     -1.144726
  H      -2.763765     -2.720143     -0.398778
  H      -3.529436     -0.396146     -0.494298
  H      -2.041651      0.178711      0.278957
  H      -3.862014      0.079985      1.962212
  H      -4.141828     -1.643279      1.589913
  H      -2.685771     -1.309002      3.656641
  H      -1.516022     -0.473276      2.637595
  H     -10.603634     -7.902562      6.120009
  H     -10.500798     -7.106788      4.526902
  H     -10.459489     -8.876692      4.621624
  H      -8.329911     -8.814052      5.542940
  H      -8.615797     -6.812365      6.979458
  H      -7.061713     -7.045569      6.162537
  H      -7.970866     -4.747193      6.185018
  H      -9.361789     -5.244281      5.238007
  H      -7.395084     -5.806949      2.074926
  H      -8.545706     -6.638854      3.115408
  H     -10.032706     -5.591113      1.654131
  H      -8.908611     -4.281025      1.291133
  H     -10.684434     -4.443885      3.780835
  H     -10.826881     -3.332570      2.414522
  H      -9.584602     -2.170101      4.308368
  H      -7.604317     -1.685300      3.152317
  H      -6.399472     -3.572921      1.818641
  H      -7.398020     -3.010372      5.029918
  H      -3.063537      0.255300      7.045948
  H      -2.227369      0.271459      5.474690
  H      -1.295234      0.027507      6.985156
  H      -1.816156     -2.052946      5.693681
  H      -3.289769     -1.993551      8.224278
  H      -1.524404     -2.035455      8.177121
  H      -1.506035     -4.171216      7.000761
  H      -2.348935     -4.231782      8.532356
  H      -2.905556     -6.601266      7.143242
  H      -4.632221     -6.450718      6.825189
  H      -4.577329     -6.957900      9.118016
  H      -3.101630     -6.057060      9.434059
  H      -5.493570     -5.104561     10.240441
  H      -4.241950     -3.995461      9.686175
  H      -6.460490     -3.534916      8.571275
  H      -6.447933     -5.169088      7.920177
  H      -4.834163     -2.759294      7.083141
  H      -5.578695     -4.046008      6.099988
  N      -4.763317     -2.133530      4.438209
  H      -5.658527     -2.144269      4.930197
  H      -4.798133     -1.387405      3.740996
  H      -4.016756     -1.922578      5.141818
  N      -5.420275     -3.691219      2.102243
  N      -7.922760     -2.631722      2.930389
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973253271413
  N      -2.596779     -3.718795      2.388663
  C      -2.684324     -4.655917      1.284112
  C      -2.766405     -6.096510      1.798632
  N      -3.609715     -6.189049      3.031200
  C      -4.847769     -6.997990      2.868993
  C      -5.791678     -6.714329      4.038809
  N      -6.079970     -5.292797      4.203357
  Mo     -4.352240     -4.104861      3.487592
  N      -3.348785     -4.596647      5.321546
  C      -2.251180     -5.497230      4.959353
  C      -2.807563     -6.687361      4.191799
  H      -1.681636     -5.872145      5.827503
  H      -1.528154     -4.990948      4.301105
  H      -3.469731     -7.261392      4.848261
  H      -2.018137     -7.365793      3.823919
  H      -6.697587     -7.320031      3.882821
  H      -5.322627     -7.134161      4.954432
  H      -5.313505     -6.691580      1.922654
  H      -4.593231     -8.074964      2.811902
  H      -1.825768     -4.618835      0.595259
  H      -3.597358     -4.452974      0.675420
  H      -1.756687     -6.449157      2.050615
  H      -3.176301     -6.768209      1.027452
  C       2.356224     -2.081270      2.200654
  N       1.322378     -1.179308      2.696298
  C       0.490190     -1.774139      3.745180
  C      -0.466389     -2.887618      3.291926
  C      -1.617872     -2.594174      2.288963
  C      -1.029740     -2.381969      0.873811
  C      -2.049270     -1.909498     -0.169277
  C      -2.771855     -0.638487      0.286097
  C      -3.371191     -0.833638      1.679930
  C      -2.278751     -1.252164      2.664747
  C     -10.124432     -7.960415      5.064723
  N      -8.667744     -7.942376      5.135083
  C      -8.131920     -6.858477      5.965920
  C      -8.290558     -5.454315      5.381103
  C      -7.522032     -4.998580      4.079545
  C      -8.181073     -5.647342      2.810321
  C      -9.353183     -4.898141      2.130519
  C     -10.108273     -3.923835      3.034689
  C      -9.140421     -2.979685      3.711764
  C      -7.807757     -3.495907      4.132933
  C      -2.187047     -0.231687      6.384534
  N      -2.471368     -1.660172      6.283027
  C      -2.425001     -2.328651      7.586263
  C      -2.446386     -3.852073      7.511388
  C      -3.636435     -4.552574      6.775506
  C      -3.810084     -5.975865      7.380315
  C      -4.078917     -5.997313      8.899014
  C      -4.914692     -4.792433      9.368809
  C      -5.801327     -4.308348      8.225741
  C      -4.989587     -3.827432      7.006972
  H       2.960138     -2.549597      3.008090
  H       3.034576     -1.532113      1.533267
  H       1.899092     -2.892504      1.615686
  H       1.766774     -0.341067      3.073647
  H       1.118883     -2.209331      4.556743
  H      -0.092436     -0.960256      4.203183
  H       0.111424     -3.749096      2.914850
  H      -0.949265     -3.243732      4.215044
  H      -0.505393     -3.286044      0.527362
  H      -0.251383     -1.610031      0.987929
  H      -1.531554     -1.728739     -1.125815
  H      -2.798878     -2.692926     -0.363915
  H      -3.553089     -0.362560     -0.440003
  H      -2.051608      0.199241      0.316847
  H      -3.849701      0.100418      2.023520
  H      -4.145038     -1.619277      1.639569
  H      -2.656591     -1.309951      3.692420
  H      -1.498360     -0.472636      2.664512
  H     -10.620389     -7.905389      6.058159
  H     -10.484898     -7.109667      4.467427
  H     -10.455596     -8.879631      4.562073
  H      -8.341885     -8.831195      5.517026
  H      -8.631846     -6.840611      6.961860
  H      -7.070846     -7.067321      6.155389
  H      -7.977987     -4.767634      6.184559
  H      -9.365578     -5.259376      5.231443
  H      -7.385335     -5.773401      2.063186
  H      -8.502545     -6.656027      3.098833
  H     -10.058399     -5.625237      1.699204
  H      -8.955178     -4.312723      1.290107
  H     -10.686712     -4.455958      3.809758
  H     -10.840718     -3.352346      2.440273
  H      -9.582089     -2.178603      4.312166
  H      -7.603667     -1.699162      3.138191
  H      -6.401916     -3.586451      1.826456
  H      -7.391045     -3.017817      5.026118
  H      -2.990617      0.257393      6.956479
  H      -2.161480      0.218454      5.382077
  H      -1.227960     -0.008617      6.894814
  H      -1.795063     -2.111072      5.661490
  H      -3.278795     -1.960436      8.181177
  H      -1.513726     -2.028075      8.148216
  H      -1.513799     -4.192690      7.031676
  H      -2.378839     -4.204475      8.552466
  H      -2.928983     -6.598348      7.170886
  H      -4.653337     -6.439921      6.844477
  H      -4.611233     -6.931457      9.141484
  H      -3.130352     -6.038942      9.457060
  H      -5.519354     -5.065104     10.247606
  H      -4.257858     -3.967906      9.691911
  H      -6.468864     -3.500347      8.564986
  H      -6.462945     -5.138505      7.924017
  H      -4.827945     -2.743489      7.082019
  H      -5.580553     -4.027448      6.101277
  N      -4.765628     -2.136092      4.452533
  H      -5.668710     -2.136640      4.929616
  H      -4.780023     -1.387000      3.757609
  H      -4.027332     -1.936112      5.168779
  N      -5.421558     -3.695152      2.112070
  N      -7.930369     -2.651235      2.927562
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973366624467
  N      -2.588916     -3.714782      2.388016
  C      -2.678526     -4.657602      1.288691
  C      -2.747972     -6.094200      1.812354
  N      -3.595951     -6.184484      3.041720
  C      -4.832759     -6.993631      2.874185
  C      -5.777119     -6.714337      4.043760
  N      -6.067631     -5.293846      4.213564
  Mo     -4.341602     -4.099220      3.496085
  N      -3.339741     -4.587910      5.331025
  C      -2.243817     -5.493080      4.973456
  C      -2.800475     -6.683603      4.206454
  H      -1.676624     -5.867087      5.843608
  H      -1.519108     -4.989678      4.315541
  H      -3.467498     -7.253488      4.861507
  H      -2.012121     -7.365832      3.843315
  H      -6.681005     -7.321916      3.885616
  H      -5.308288     -7.137562      4.958036
  H      -5.297653     -6.685526      1.927983
  H      -4.576367     -8.070063      2.815220
  H      -1.824375     -4.618682      0.594423
  H      -3.596286     -4.461712      0.684860
  H      -1.735812     -6.433443      2.072572
  H      -3.146393     -6.777340      1.045055
  C       2.370899     -2.077482      2.161681
  N       1.335297     -1.175035      2.653594
  C       0.509768     -1.764533      3.710670
  C      -0.449046     -2.881573      3.269886
  C      -1.608494     -2.593644      2.273424
  C      -1.027355     -2.399860      0.852848
  C      -2.051075     -1.939737     -0.191338
  C      -2.769362     -0.662125      0.252512
  C      -3.362447     -0.840265      1.651182
  C      -2.266652     -1.247068      2.637858
  C     -10.128822     -7.948854      5.022119
  N      -8.672517     -7.952056      5.100950
  C      -8.127234     -6.888888      5.952407
  C      -8.274788     -5.472680      5.393906
  C      -7.511161     -4.998827      4.096567
  C      -8.170855     -5.623526      2.817064
  C      -9.372230     -4.884655      2.173468
  C     -10.107277     -3.909846      3.094032
  C      -9.126634     -2.971872      3.759485
  C      -7.791777     -3.496423      4.164301
  C      -2.214754     -0.217567      6.432998
  N      -2.513046     -1.642579      6.323467
  C      -2.459460     -2.321165      7.621486
  C      -2.466420     -3.844486      7.535502
  C      -3.641859     -4.549946      6.781314
  C      -3.816809     -5.976017      7.379461
  C      -4.111990     -6.003951      8.893091
  C      -4.963383     -4.805692      9.352536
  C      -5.831851     -4.321135      8.195536
  C      -5.000860     -3.830341      6.994258
  H       2.979152     -2.536630      2.971045
  H       3.044850     -1.531499      1.487329
  H       1.914973     -2.895555      1.585387
  H       1.778859     -0.332779      3.022825
  H       1.143686     -2.194183      4.521216
  H      -0.071468     -0.948779      4.166982
  H       0.126375     -3.743655      2.890844
  H      -0.923110     -3.235254      4.198130
  H      -0.505098     -3.308788      0.515403
  H      -0.247790     -1.627265      0.953285
  H      -1.537140     -1.770604     -1.152078
  H      -2.802580     -2.724516     -0.374046
  H      -3.553896     -0.393997     -0.472913
  H      -2.047879      0.174874      0.269178
  H      -3.841520      0.096935      1.985085
  H      -4.135312     -1.627538      1.622640
  H      -2.640536     -1.295937      3.667462
  H      -1.486834     -0.466906      2.627214
  H     -10.629707     -7.898986      6.013350
  H     -10.474382     -7.085789      4.433649
  H     -10.470025     -8.857137      4.506450
  H      -8.361088     -8.851369      5.470419
  H      -8.627646     -6.885726      6.948189
  H      -7.068036     -7.110623      6.138184
  H      -7.950857     -4.803547      6.207744
  H      -9.348568     -5.266130      5.256029
  H      -7.380629     -5.706571      2.058072
  H      -8.465756     -6.648031      3.076799
  H     -10.087053     -5.617938      1.769090
  H      -9.006317     -4.302031      1.316770
  H     -10.676835     -4.442732      3.874973
  H     -10.847291     -3.334717      2.512740
  H      -9.555735     -2.169800      4.367854
  H      -7.590152     -1.697757      3.163814
  H      -6.398474     -3.593831      1.842899
  H      -7.361562     -3.023197      5.053731
  H      -3.003577      0.273568      7.023382
  H      -2.202413      0.241695      5.434588
  H      -1.245159     -0.007498      6.928769
  H      -1.846573     -2.095137      5.692841
  H      -3.315529     -1.964398      8.220082
  H      -1.550187     -2.017269      8.185007
  H      -1.525458     -4.173058      7.063951
  H      -2.408604     -4.202860      8.574750
  H      -2.928021     -6.592027      7.183128
  H      -4.647572     -6.443924      6.827786
  H      -4.642953     -6.941994      9.123138
  H      -3.173148     -6.042180      9.467549
  H      -5.582826     -5.085692     10.218620
  H      -4.317620     -3.978833      9.691748
  H      -6.509622     -3.518145      8.526276
  H      -6.483575     -5.153337      7.878470
  H      -4.843624     -2.746131      7.078002
  H      -5.575863     -4.026021      6.077163
  N      -4.741768     -2.127507      4.460358
  H      -5.645201     -2.119509      4.937622
  H      -4.750566     -1.377478      3.766299
  H      -4.002196     -1.932396      5.176085
  N      -5.415875     -3.693963      2.122790
  N      -7.924460     -2.648590      2.961894
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973231904391
  N      -2.595494     -3.711274      2.382063
  C      -2.679748     -4.661396      1.288553
  C      -2.744677     -6.095449      1.819462
  N      -3.594670     -6.182527      3.047000
  C      -4.827773     -6.996199      2.877666
  C      -5.775289     -6.717184      4.043676
  N      -6.071469     -5.297140      4.208663
  Mo     -4.347625     -4.097110      3.491115
  N      -3.343380     -4.573199      5.330100
  C      -2.248417     -5.482305      4.979570
  C      -2.802535     -6.676628      4.216448
  H      -1.683771     -5.851465      5.853930
  H      -1.521859     -4.982974      4.321753
  H      -3.470530     -7.244620      4.872022
  H      -2.012191     -7.359356      3.858438
  H      -6.676171     -7.328696      3.883007
  H      -5.308303     -7.137087      4.959961
  H      -5.291578     -6.692786      1.929322
  H      -4.566683     -8.071774      2.822326
  H      -1.824600     -4.623755      0.596213
  H      -3.597066     -4.471499      0.681717
  H      -1.731675     -6.430250      2.082481
  H      -3.139469     -6.784199      1.055298
  C       2.364707     -2.047885      2.190237
  N       1.316619     -1.148668      2.661694
  C       0.482468     -1.732557      3.713516
  C      -0.466246     -2.857857      3.273267
  C      -1.621532     -2.584062      2.264541
  C      -1.026282     -2.396885      0.847908
  C      -2.039670     -1.952903     -0.213291
  C      -2.778123     -0.681384      0.214635
  C      -3.387196     -0.857875      1.606747
  C      -2.299801     -1.241485      2.611717
  C     -10.134533     -7.964015      5.012944
  N      -8.678308     -7.971073      5.094296
  C      -8.133635     -6.908409      5.945986
  C      -8.276683     -5.490435      5.389446
  C      -7.516876     -5.009731      4.092849
  C      -8.176112     -5.626412      2.806813
  C      -9.387400     -4.892119      2.176815
  C     -10.117094     -3.919812      3.105570
  C      -9.134503     -2.983436      3.769183
  C      -7.799516     -3.509067      4.167593
  C      -2.080056     -0.235884      6.488481
  N      -2.426926     -1.647879      6.359225
  C      -2.404542     -2.345539      7.648509
  C      -2.453685     -3.866822      7.541777
  C      -3.645928     -4.536148      6.778992
  C      -3.849023     -5.963074      7.364986
  C      -4.146492     -5.997826      8.877856
  C      -4.976400     -4.788044      9.346498
  C      -5.834292     -4.278459      8.191735
  C      -4.991870     -3.792898      6.996724
  H       2.966041     -2.496222      3.010566
  H       3.043017     -1.502762      1.519745
  H       1.921576     -2.873703      1.615055
  H       1.749517     -0.300975      3.029282
  H       1.109025     -2.151734      4.535333
  H      -0.106528     -0.914412      4.155306
  H       0.116591     -3.717782      2.900796
  H      -0.943664     -3.210895      4.199406
  H      -0.491497     -3.304404      0.525231
  H      -0.253601     -1.617999      0.951968
  H      -1.514489     -1.781992     -1.167692
  H      -2.780002     -2.746287     -0.402508
  H      -3.557010     -0.427559     -0.521860
  H      -2.067190      0.164513      0.234213
  H      -3.886590      0.073773      1.924925
  H      -4.147242     -1.657390      1.576337
  H      -2.687617     -1.289358      3.637387
  H      -1.529875     -0.451097      2.606986
  H     -10.636458     -7.910022      6.003271
  H     -10.477369     -7.101026      4.422456
  H     -10.477756     -8.872608      4.499087
  H      -8.370308     -8.870459      5.466096
  H      -8.637608     -6.904015      6.939782
  H      -7.075564     -7.131840      6.135858
  H      -7.947609     -4.825864      6.205376
  H      -9.349734     -5.279223      5.254636
  H      -7.388244     -5.693456      2.044033
  H      -8.464841     -6.656902      3.048234
  H     -10.103758     -5.630742      1.784310
  H      -9.038225     -4.309846      1.312885
  H     -10.682828     -4.456303      3.887022
  H     -10.860617     -3.343648      2.529381
  H      -9.560524     -2.183449      4.383151
  H      -7.607879     -1.713987      3.168525
  H      -6.406725     -3.606684      1.839474
  H      -7.365582     -3.038082      5.057217
  H      -2.853649      0.274977      7.082477
  H      -2.048072      0.234588      5.496039
  H      -1.105669     -0.066269      6.989801
  H      -1.772694     -2.115588      5.725490
  H      -3.253997     -1.972697      8.246618
  H      -1.490604     -2.075887      8.221973
  H      -1.520339     -4.212861      7.066870
  H      -2.408411     -4.239219      8.576355
  H      -2.972101     -6.595111      7.163994
  H      -4.688423     -6.410206      6.809097
  H      -4.695459     -6.927565      9.099225
  H      -3.209225     -6.058960      9.452875
  H      -5.602552     -5.064121     10.208992
  H      -4.316210     -3.975984      9.694037
  H      -6.498751     -3.466426      8.527368
  H      -6.499864     -5.096910      7.866549
  H      -4.814196     -2.712946      7.091053
  H      -5.568597     -3.969089      6.076642
  N      -4.755674     -2.121928      4.443989
  H      -5.660837     -2.115507      4.918570
  H      -4.766839     -1.374685      3.747107
  H      -4.019476     -1.919098      5.161574
  N      -5.423271     -3.700116      2.116577
  N      -7.936032     -2.657967      2.966772
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5925.335027393777
  N      -2.601151     -3.715774      2.388022
  C      -2.687556     -4.663881      1.291663
  C      -2.755414     -6.098594      1.820808
  N      -3.604156     -6.185531      3.049114
  C      -4.839518     -6.997526      2.881863
  C      -5.789581     -6.716483      4.045712
  N      -6.082291     -5.295906      4.208627
  Mo     -4.354221     -4.099796      3.494010
  N      -3.346873     -4.577573      5.330168
  C      -2.250849     -5.483006      4.975077
  C      -2.807247     -6.678531      4.215320
  H      -1.681597     -5.850931      5.846849
  H      -1.527795     -4.981260      4.313951
  H      -3.471008     -7.247035      4.874546
  H      -2.017159     -7.359980      3.854332
  H      -6.692514     -7.324410      3.880379
  H      -5.328522     -7.138001      4.964404
  H      -5.301775     -6.693985      1.932951
  H      -4.581022     -8.073824      2.826559
  H      -1.832746     -4.627767      0.598964
  H      -3.604478     -4.471535      0.685633
  H      -1.742598     -6.434616      2.082987
  H      -3.151412     -6.786453      1.056439
  C       2.364102     -2.109993      2.185535
  N       1.335881     -1.200224      2.678716
  C       0.501083     -1.783681      3.732134
  C      -0.463349     -2.892457      3.283946
  C      -1.618605     -2.593461      2.283579
  C      -1.029280     -2.380649      0.868058
  C      -2.046731     -1.907328     -0.176003
  C      -2.770963     -0.638324      0.282049
  C      -3.372699     -0.838373      1.674152
  C      -2.281403     -1.252560      2.661773
  C     -10.144969     -7.963179      4.970716
  N      -8.690111     -7.968336      5.075991
  C      -8.161474     -6.901150      5.932717
  C      -8.301702     -5.485251      5.369833
  C      -7.526077     -5.008318      4.081482
  C      -8.172352     -5.630173      2.793334
  C      -9.388051     -4.907301      2.157624
  C     -10.123827     -3.930224      3.077415
  C      -9.146720     -2.988599      3.742355
  C      -7.811544     -3.507570      4.149782
  C      -2.174022     -0.211449      6.399830
  N      -2.492235     -1.633169      6.304051
  C      -2.420030     -2.308738      7.601834
  C      -2.439929     -3.831797      7.517845
  C      -3.631958     -4.531412      6.784569
  C      -3.796351     -5.955971      7.386846
  C      -4.057508     -5.980454      8.907011
  C      -4.895847     -4.779800      9.383575
  C      -5.790473     -4.299192      8.244924
  C      -4.985972     -3.810583      7.025322
  H       2.968633     -2.576610      2.993331
  H       3.042433     -1.568091      1.512318
  H       1.900761     -2.922056      1.606642
  H       1.785288     -0.361544      3.048932
  H       1.126001     -2.220038      4.546151
  H      -0.072321     -0.962185      4.187791
  H       0.107966     -3.754939      2.899721
  H      -0.944697     -3.250462      4.207694
  H      -0.502624     -3.284108      0.522904
  H      -0.249749     -1.610336      0.984477
  H      -1.529275     -1.723090     -1.132021
  H      -2.795973     -2.690455     -0.371488
  H      -3.552845     -0.362508     -0.443421
  H      -2.052426      0.200753      0.314599
  H      -3.860725      0.092182      2.013504
  H      -4.140894     -1.629484      1.630447
  H      -2.659760     -1.316794      3.689785
  H      -1.502595     -0.471406      2.667207
  H     -10.662789     -7.905400      5.952738
  H     -10.478718     -7.103173      4.371260
  H     -10.478873     -8.874418      4.455549
  H      -8.388087     -8.866063      5.456908
  H      -8.679967     -6.894395      6.919183
  H      -7.105463     -7.119950      6.138795
  H      -7.985699     -4.816955      6.187251
  H      -9.373506     -5.276858      5.218865
  H      -7.380116     -5.689735      2.034470
  H      -8.450008     -6.663228      3.034424
  H     -10.101368     -5.651709      1.771080
  H      -9.041753     -4.330965      1.288338
  H     -10.694252     -4.462630      3.857748
  H     -10.862879     -3.355327      2.494329
  H      -9.578566     -2.185731      4.347833
  H      -7.623067     -1.721692      3.146136
  H      -6.407927     -3.601564      1.836780
  H      -7.384002     -3.033273      5.040035
  H      -2.941078      0.292841      7.007580
  H      -2.182217      0.242096      5.398777
  H      -1.189363     -0.011392      6.868894
  H      -1.847614     -2.097280      5.658905
  H      -3.262514     -1.945385      8.215784
  H      -1.498328     -2.011058      8.147940
  H      -1.508928     -4.167993      7.031303
  H      -2.370797     -4.188784      8.556833
  H      -2.913337     -6.574419      7.171639
  H      -4.640370     -6.422078      6.854349
  H      -4.585949     -6.916662      9.150036
  H      -3.106012     -6.020566      9.460147
  H      -5.495778     -5.057079     10.264143
  H      -4.241379     -3.952774      9.705389
  H      -6.463504     -3.496980      8.587013
  H      -6.445877     -5.134547      7.944646
  H      -4.825805     -2.727037      7.106286
  H      -5.579435     -4.007359      6.121036
  N      -4.757780     -2.119475      4.439721
  H      -5.660570     -2.106442      4.917460
  H      -4.768786     -1.377109      3.737486
  H      -4.016288     -1.914897      5.151656
  N      -5.425620     -3.696840      2.118319
  N      -7.944241     -2.663961      2.944341
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.970782507125
  N      -2.611439     -3.724488      2.396829
  C      -2.701379     -4.669473      1.295772
  C      -2.774380     -6.105258      1.822184
  N      -3.620997     -6.191456      3.051886
  C      -4.860525     -7.000355      2.888925
  C      -5.814711     -6.714928      4.049322
  N      -6.101191     -5.293204      4.207937
  Mo     -4.365968     -4.105107      3.497376
  N      -3.352695     -4.585301      5.328196
  C      -2.255056     -5.484446      4.965488
  C      -2.815686     -6.682263      4.212287
  H      -1.677761     -5.849993      5.832754
  H      -1.538174     -4.978797      4.298422
  H      -3.472006     -7.251353      4.878092
  H      -2.026208     -7.361708      3.846244
  H      -6.721260     -7.316566      3.876520
  H      -5.363727     -7.138752      4.972202
  H      -5.320353     -6.697013      1.939022
  H      -4.606713     -8.077958      2.834149
  H      -1.847147     -4.636097      0.602465
  H      -3.617612     -4.473116      0.691080
  H      -1.761937     -6.443421      2.083047
  H      -3.172468     -6.791732      1.057611
  C       2.360629     -2.208587      2.183681
  N       1.364370     -1.285741      2.714614
  C       0.527519     -1.872048      3.766839
  C      -0.461240     -2.951924      3.302765
  C      -1.615148     -2.610310      2.316102
  C      -1.034056     -2.351941      0.904724
  C      -2.057028     -1.829455     -0.109330
  C      -2.758418     -0.567571      0.400114
  C      -3.349434     -0.809727      1.790104
  C      -2.252915     -1.275019      2.747324
  C     -10.161472     -7.960628      4.905917
  N      -8.709868     -7.961474      5.052087
  C      -8.208940     -6.884214      5.913244
  C      -8.343841     -5.473387      5.336331
  C      -7.541726     -5.005115      4.061527
  C      -8.166018     -5.637203      2.770924
  C      -9.388969     -4.934561      2.124801
  C     -10.134757     -3.948147      3.027976
  C      -9.166948     -2.996967      3.693878
  C      -7.831656     -3.504174      4.117077
  C      -2.330603     -0.176544      6.254174
  N      -2.600147     -1.611425      6.211369
  C      -2.445720     -2.248835      7.519442
  C      -2.417487     -3.773114      7.472504
  C      -3.607499     -4.523326      6.790675
  C      -3.705384     -5.941765      7.419055
  C      -3.904400     -5.947048      8.949374
  C      -4.756426     -4.762090      9.439726
  C      -5.711452     -4.332386      8.331022
  C      -4.973060     -3.840535      7.071617
  H       2.968832     -2.707746      2.969144
  H       3.039249     -1.668506      1.509050
  H       1.865951     -2.995259      1.595617
  H       1.838600     -0.463633      3.092910
  H       1.148077     -2.338256      4.567416
  H      -0.020911     -1.047335      4.246452
  H       0.091153     -3.817380      2.898105
  H      -0.949321     -3.318430      4.221637
  H      -0.520196     -3.246393      0.521363
  H      -0.243676     -1.596407      1.043297
  H      -1.551772     -1.620792     -1.066646
  H      -2.820281     -2.595367     -0.316324
  H      -3.544330     -0.254867     -0.306021
  H      -2.027714      0.259750      0.455874
  H      -3.819064      0.116987      2.165669
  H      -4.130836     -1.586323      1.722786
  H      -2.616364     -1.368837      3.777931
  H      -1.459803     -0.509575      2.770905
  H     -10.706219     -7.893522      5.872880
  H     -10.479532     -7.107841      4.288763
  H     -10.479157     -8.878112      4.391822
  H      -8.418027     -8.854677      5.451315
  H      -8.751889     -6.870876      6.886710
  H      -7.157001     -7.094438      6.147239
  H      -8.049758     -4.797356      6.154482
  H      -9.412918     -5.269879      5.157576
  H      -7.366669     -5.685041      2.018724
  H      -8.424814     -6.673969      3.013001
  H     -10.097346     -5.688983      1.749672
  H      -9.047455     -4.369866      1.245636
  H     -10.713294     -4.472571      3.806875
  H     -10.865848     -3.375963      2.432544
  H      -9.608452     -2.188560      4.283770
  H      -7.648312     -1.735355      3.103598
  H      -6.410418     -3.594428      1.830234
  H      -7.414828     -3.023283      5.007661
  H      -3.084633      0.317934      6.885526
  H      -2.405555      0.247511      5.242531
  H      -1.331952      0.071923      6.667324
  H      -1.972934     -2.070355      5.546389
  H      -3.274441     -1.899889      8.160478
  H      -1.513173     -1.905936      8.017770
  H      -1.491557     -4.093508      6.965857
  H      -2.308763     -4.103231      8.517494
  H      -2.813421     -6.537208      7.178758
  H      -4.555564     -6.439877      6.927482
  H      -4.396475     -6.892961      9.228534
  H      -2.930624     -5.951260      9.463920
  H      -5.310668     -5.039859     10.349613
  H      -4.114041     -3.910239      9.717564
  H      -6.398577     -3.547405      8.684829
  H      -6.347227     -5.195834      8.072687
  H      -4.843493     -2.752633      7.130903
  H      -5.593219     -4.072540      6.195554
  N      -4.761768     -2.115830      4.430247
  H      -5.660566     -2.091164      4.912937
  H      -4.772181     -1.382049      3.718768
  H      -4.011476     -1.908414      5.132638
  N      -5.430124     -3.692737      2.119489
  N      -7.957749     -2.674827      2.902926
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.969162437401
  N      -2.611690     -3.705311      2.365288
  C      -2.683272     -4.646136      1.271536
  C      -2.734878     -6.082025      1.798758
  N      -3.579715     -6.183777      3.032958
  C      -4.800350     -7.010070      2.874749
  C      -5.744428     -6.732565      4.045601
  N      -6.060586     -5.311220      4.209851
  Mo     -4.356851     -4.103884      3.486909
  N      -3.339136     -4.587333      5.329779
  C      -2.237296     -5.488234      4.969324
  C      -2.779426     -6.676254      4.198395
  H      -1.666998     -5.858989      5.838404
  H      -1.520834     -4.985207      4.313982
  H      -3.443321     -7.254874      4.851531
  H      -1.982638     -7.348944      3.835825
  H      -6.637215     -7.352141      3.885530
  H      -5.271592     -7.147200      4.962749
  H      -5.273853     -6.718626      1.926961
  H      -4.527502     -8.082738      2.821762
  H      -1.827299     -4.593491      0.577035
  H      -3.603498     -4.461192      0.667054
  H      -1.718290     -6.406852      2.059113
  H      -3.123458     -6.771965      1.032345
  C       2.371485     -2.135745      2.109782
  N       1.358275     -1.221929      2.628696
  C       0.524646     -1.808300      3.674507
  C      -0.462521     -2.902519      3.235985
  C      -1.629989     -2.597774      2.245955
  C      -1.060722     -2.396225      0.821810
  C      -2.090139     -1.934396     -0.214443
  C      -2.802956     -0.656404      0.234828
  C      -3.387369     -0.843302      1.636086
  C      -2.289709     -1.251962      2.618889
  C     -10.127759     -7.945066      4.970976
  N      -8.670676     -7.981415      5.035604
  C      -8.103088     -6.943425      5.914685
  C      -8.251841     -5.512922      5.379793
  C      -7.503011     -5.024250      4.083324
  C      -8.171791     -5.629805      2.792307
  C      -9.407159     -4.914690      2.191067
  C     -10.122918     -3.941324      3.126424
  C      -9.130699     -3.002594      3.775511
  C      -7.787424     -3.523451      4.158629
  C      -2.092038     -0.186611      6.659668
  N      -2.389496     -1.593676      6.461667
  C      -2.429260     -2.317611      7.724437
  C      -2.482382     -3.831014      7.595107
  C      -3.646653     -4.516875      6.780529
  C      -3.832406     -5.934204      7.396854
  C      -4.140960     -5.925183      8.907855
  C      -4.986002     -4.704762      9.331142
  C      -5.847023     -4.238470      8.156441
  C      -5.001541     -3.779080      6.951989
  H       2.977795     -2.623035      2.903282
  H       3.049695     -1.589797      1.440117
  H       1.895791     -2.932622      1.520463
  H       1.817395     -0.397029      3.008561
  H       1.153726     -2.258820      4.477454
  H      -0.034214     -0.983835      4.143193
  H       0.090236     -3.774090      2.845909
  H      -0.933499     -3.261544      4.164304
  H      -0.542247     -3.306476      0.475311
  H      -0.277366     -1.628767      0.921794
  H      -1.587068     -1.768477     -1.181516
  H      -2.846139     -2.720366     -0.384128
  H      -3.592140     -0.386884     -0.484418
  H      -2.082564      0.181212      0.249824
  H      -3.868947      0.090693      1.973498
  H      -4.155403     -1.633057      1.601311
  H      -2.660972     -1.302559      3.645258
  H      -1.509788     -0.471122      2.608823
  H     -10.616892     -7.911545      5.968116
  H     -10.461508     -7.058241      4.410453
  H     -10.493477     -8.831877      4.434716
  H      -8.383155     -8.903215      5.374077
  H      -8.596646     -6.959677      6.913128
  H      -7.043276     -7.174490      6.089494
  H      -7.908161     -4.836593      6.194446
  H      -9.325010     -5.308556      5.258811
  H      -7.395343     -5.665996      2.016362
  H      -8.433533     -6.671645      3.020466
  H     -10.126075     -5.664669      1.823724
  H      -9.088380     -4.337512      1.312860
  H     -10.682424     -4.474600      3.915302
  H     -10.872052     -3.363373      2.557355
  H      -9.550592     -2.197287      4.388500
  H      -7.614450     -1.712636      3.162156
  H      -6.416651     -3.600649      1.837471
  H      -7.344986     -3.049223      5.043934
  H      -2.936785      0.251463      7.215626
  H      -2.012584      0.326467      5.693174
  H      -1.161969     -0.005378      7.232687
  H      -1.693495     -2.043684      5.854833
  H      -3.307603     -1.967879      8.293135
  H      -1.543342     -2.047188      8.338999
  H      -1.524613     -4.179325      7.173914
  H      -2.499127     -4.201362      8.630239
  H      -2.948820     -6.562374      7.219550
  H      -4.665714     -6.406419      6.848370
  H      -4.684318     -6.851927      9.154002
  H      -3.207620     -5.960726      9.491132
  H      -5.612994     -4.957167     10.200196
  H      -4.332777     -3.876297      9.652199
  H      -6.524546     -3.426025      8.462799
  H      -6.496804     -5.071207      7.855890
  H      -4.832414     -2.696909      7.021154
  H      -5.566596     -3.981697      6.024716
  N      -4.791458     -2.127428      4.419138
  H      -5.695781     -2.129504      4.900272
  H      -4.819283     -1.393200      3.710487
  H      -4.052769     -1.894158      5.134655
  N      -5.432766     -3.693326      2.115494
  N      -7.946259     -2.683903      2.954737
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973093069424
  N      -2.612548     -3.701416      2.386568
  C      -2.693765     -4.647305      1.292164
  C      -2.749572     -6.081961      1.821293
  N      -3.596037     -6.176329      3.052213
  C      -4.824941     -6.995048      2.890072
  C      -5.773751     -6.716372      4.056449
  N      -6.077998     -5.295683      4.220916
  Mo     -4.361622     -4.093395      3.503649
  N      -3.344654     -4.577901      5.340908
  C      -2.244555     -5.476945      4.978728
  C      -2.794495     -6.669135      4.215276
  H      -1.671176     -5.845100      5.847012
  H      -1.527470     -4.972205      4.317703
  H      -3.455449     -7.244076      4.872982
  H      -2.001023     -7.344671      3.850802
  H      -6.672723     -7.328056      3.889116
  H      -5.310780     -7.135770      4.975683
  H      -5.293054     -6.697764      1.941729
  H      -4.560241     -8.069771      2.835230
  H      -1.841140     -4.602472      0.595588
  H      -3.614505     -4.460454      0.689645
  H      -1.733711     -6.407965      2.083873
  H      -3.139293     -6.773996      1.057310
  C       2.377759     -2.155421      2.139888
  N       1.371010     -1.232301      2.652614
  C       0.531962     -1.810571      3.704427
  C      -0.458316     -2.901876      3.264516
  C      -1.621377     -2.592503      2.274058
  C      -1.044246     -2.384423      0.853660
  C      -2.068977     -1.910994     -0.181849
  C      -2.775271     -0.631737      0.274654
  C      -3.363610     -0.822010      1.673886
  C      -2.269017     -1.244750      2.654056
  C     -10.148350     -7.946892      4.926959
  N      -8.693827     -7.970890      5.041879
  C      -8.161669     -6.919000      5.919117
  C      -8.298685     -5.497946      5.365935
  C      -7.521069     -5.013098      4.082635
  C      -8.157366     -5.630351      2.787711
  C      -9.401898     -4.938330      2.172754
  C     -10.134264     -3.958536      3.091289
  C      -9.157900     -3.006690      3.743685
  C      -7.815791     -3.513523      4.147561
  C      -2.183617     -0.193319      6.470205
  N      -2.483793     -1.614575      6.349999
  C      -2.417164     -2.301345      7.638560
  C      -2.438467     -3.820898      7.542316
  C      -3.627077     -4.522481      6.795894
  C      -3.789038     -5.946753      7.404646
  C      -4.064984     -5.965849      8.922929
  C      -4.909033     -4.762705      9.387370
  C      -5.795347     -4.286202      8.239060
  C      -4.981579     -3.799578      7.023517
  H       2.981336     -2.641736      2.936573
  H       3.059382     -1.618195      1.466262
  H       1.895612     -2.952585      1.555826
  H       1.838425     -0.404415      3.026333
  H       1.156070     -2.262971      4.510490
  H      -0.022541     -0.981513      4.170520
  H       0.093954     -3.774129      2.874371
  H      -0.935435     -3.256994      4.191680
  H      -0.526426     -3.292039      0.504170
  H      -0.258302     -1.619862      0.962112
  H      -1.563288     -1.741189     -1.146675
  H      -2.828535     -2.690546     -0.357653
  H      -3.562177     -0.352242     -0.443770
  H      -2.049026      0.200849      0.295952
  H      -3.839161      0.114424      2.014983
  H      -4.139051     -1.605994      1.634086
  H      -2.639719     -1.300968      3.682071
  H      -1.481931     -0.471538      2.651062
  H     -10.671550     -7.896104      5.906349
  H     -10.468496     -7.075180      4.336938
  H     -10.489418     -8.847476      4.397823
  H      -8.409957     -8.879588      5.410170
  H      -8.685695     -6.922998      6.902272
  H      -7.107330     -7.142915      6.128768
  H      -7.980570     -4.825925      6.183787
  H      -9.369928     -5.292816      5.216487
  H      -7.368435     -5.647212      2.023250
  H      -8.396221     -6.677276      3.012702
  H     -10.111958     -5.700323      1.815042
  H      -9.086389     -4.371214      1.286313
  H     -10.699892     -4.487161      3.877941
  H     -10.878512     -3.389495      2.508591
  H      -9.591603     -2.200268      4.343509
  H      -7.640157     -1.719031      3.126197
  H      -6.415697     -3.589417      1.847346
  H      -7.387965     -3.032973      5.034730
  H      -2.972079      0.278380      7.077061
  H      -2.187790      0.279792      5.478948
  H      -1.208210      0.012821      6.954783
  H      -1.834807     -2.073223      5.704054
  H      -3.264082     -1.949652      8.253526
  H      -1.499256     -2.002979      8.190761
  H      -1.502290     -4.159053      7.066961
  H      -2.385273     -4.179383      8.580460
  H      -2.903895     -6.564128      7.198906
  H      -4.628882     -6.418950      6.868610
  H      -4.596404     -6.900817      9.164184
  H      -3.119276     -6.004948      9.485711
  H      -5.516301     -5.037147     10.263709
  H      -4.257726     -3.934272      9.711099
  H      -6.473922     -3.485259      8.572597
  H      -6.445029     -5.123906      7.937072
  H      -4.818319     -2.715282      7.105571
  H      -5.569100     -3.993351      6.112661
  N      -4.781814     -2.111664      4.436825
  H      -5.691717     -2.097112      4.902846
  H      -4.784385     -1.374392      3.729603
  H      -4.052704     -1.897235      5.160062
  N      -5.433293     -3.680519      2.130525
  N      -7.963362     -2.680895      2.937371
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973422317139
  N      -2.599073     -3.706985      2.383485
  C      -2.686216     -4.653334      1.285827
  C      -2.748142     -6.088538      1.813751
  N      -3.596102     -6.178525      3.042574
  C      -4.831274     -6.991839      2.878958
  C      -5.777358     -6.712628      4.046963
  N      -6.072967     -5.292481      4.210168
  Mo     -4.352204     -4.093595      3.492845
  N      -3.345229     -4.577610      5.327331
  C      -2.245951     -5.479164      4.972500
  C      -2.797750     -6.672357      4.207231
  H      -1.678520     -5.848564      5.844114
  H      -1.521204     -4.974272      4.314338
  H      -3.460294     -7.246261      4.863226
  H      -2.004836     -7.349271      3.844175
  H      -6.680151     -7.321456      3.883936
  H      -5.312888     -7.131196      4.965310
  H      -5.299122     -6.690020      1.932193
  H      -4.572015     -8.067837      2.822044
  H      -1.834345     -4.613731      0.589917
  H      -3.605528     -4.462011      0.682939
  H      -1.733477     -6.418155      2.076975
  H      -3.140196     -6.779575      1.050066
  C       2.379977     -2.162351      2.167841
  N       1.369715     -1.240187      2.674451
  C       0.529855     -1.818426      3.726222
  C      -0.453493     -2.908146      3.276097
  C      -1.609769     -2.591981      2.284594
  C      -1.024277     -2.364620      0.870510
  C      -2.044138     -1.874978     -0.162836
  C      -2.756331     -0.605176      0.311990
  C      -3.352172     -0.817375      1.705071
  C      -2.260248     -1.251590      2.682706
  C     -10.107799     -7.974022      4.980331
  N      -8.652071     -7.975422      5.084232
  C      -8.126675     -6.911204      5.946821
  C      -8.278360     -5.494500      5.390571
  C      -7.517478     -5.008180      4.096997
  C      -8.163687     -5.623183      2.810102
  C      -9.416088     -4.932082      2.205881
  C     -10.135626     -3.941116      3.124168
  C      -9.151724     -2.996171      3.773029
  C      -7.808925     -3.508034      4.168501
  C      -2.197831     -0.209865      6.357476
  N      -2.517952     -1.632493      6.276505
  C      -2.446858     -2.294282      7.582580
  C      -2.460388     -3.819474      7.518361
  C      -3.641626     -4.528913      6.777432
  C      -3.815045     -5.952094      7.383099
  C      -4.111055     -5.974163      8.897286
  C      -4.962516     -4.774572      9.352129
  C      -5.831341     -4.298498      8.192108
  C      -4.999127     -3.807316      6.992541
  H       2.980568     -2.646586      2.968395
  H       3.064077     -1.625125      1.496498
  H       1.901224     -2.961214      1.582955
  H       1.834399     -0.411455      3.048756
  H       1.150194     -2.271819      4.534550
  H      -0.028079     -0.990864      4.191020
  H       0.101189     -3.777227      2.881804
  H      -0.936655     -3.265227      4.198547
  H      -0.503376     -3.265713      0.511650
  H      -0.239148     -1.600758      0.994188
  H      -1.532317     -1.686547     -1.120890
  H      -2.800449     -2.651566     -0.358349
  H      -3.540362     -0.315214     -0.405713
  H      -2.031508      0.228183      0.350289
  H      -3.832954      0.112450      2.057454
  H      -4.126055     -1.603113      1.652210
  H      -2.635536     -1.328245      3.710489
  H      -1.474921     -0.476973      2.697585
  H     -10.623946     -7.918998      5.963507
  H     -10.445318     -7.114777      4.382693
  H     -10.439640     -8.885747      4.464887
  H      -8.350356     -8.874737      5.461655
  H      -8.642873     -6.913149      6.934402
  H      -7.068629     -7.124348      6.149238
  H      -7.954592     -4.826857      6.204618
  H      -9.352711     -5.291067      5.253716
  H      -7.379647     -5.636366      2.040426
  H      -8.397764     -6.670121      3.036250
  H     -10.134160     -5.693713      1.865147
  H      -9.109174     -4.375143      1.309620
  H     -10.704045     -4.462600      3.912782
  H     -10.875469     -3.366550      2.541993
  H      -9.578078     -2.189896      4.377218
  H      -7.632483     -1.726248      3.151854
  H      -6.403859     -3.579422      1.839904
  H      -7.373263     -3.029786      5.052127
  H      -2.963409      0.297576      6.964359
  H      -2.210289      0.237211      5.353099
  H      -1.210937     -0.006086      6.820719
  H      -1.878848     -2.107600      5.634775
  H      -3.293506     -1.928967      8.190335
  H      -1.529165     -1.984985      8.129087
  H      -1.523896     -4.162276      7.048028
  H      -2.406283     -4.163896      8.562831
  H      -2.927192     -6.569581      7.188827
  H      -4.647032     -6.421892      6.834390
  H      -4.644436     -6.910281      9.129567
  H      -3.172917     -6.012489      9.472947
  H      -5.581952     -5.051591     10.219100
  H      -4.317371     -3.945545      9.686979
  H      -6.515795     -3.498836      8.516864
  H      -6.476071     -5.137475      7.875987
  H      -4.837946     -2.723126      7.079825
  H      -5.573412     -3.998211      6.074990
  N      -4.757226     -2.111092      4.433635
  H      -5.663721     -2.090857      4.903999
  H      -4.758999     -1.371506      3.728175
  H      -4.021646     -1.905441      5.150499
  N      -5.420336     -3.674722      2.119417
  N      -7.960013     -2.673496      2.959784
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973633400264
  N      -2.601625     -3.701768      2.392744
  C      -2.685681     -4.649714      1.297175
  C      -2.740564     -6.084182      1.826977
  N      -3.593360     -6.176831      3.052131
  C      -4.826226     -6.990647      2.879357
  C      -5.776893     -6.717348      4.044256
  N      -6.074228     -5.297924      4.213862
  Mo     -4.353761     -4.092680      3.503540
  N      -3.344701     -4.575415      5.339108
  C      -2.248137     -5.481268      4.986194
  C      -2.801009     -6.673404      4.219875
  H      -1.683072     -5.851758      5.859337
  H      -1.521374     -4.979456      4.329100
  H      -3.467690     -7.244801      4.873687
  H      -2.009143     -7.353194      3.859734
  H      -6.678131     -7.326059      3.874732
  H      -5.315638     -7.140679      4.961752
  H      -5.290224     -6.685160      1.931791
  H      -4.565384     -8.066099      2.819237
  H      -1.834398     -4.606095      0.600214
  H      -3.606464     -4.462811      0.695024
  H      -1.725051     -6.407179      2.094899
  H      -3.125369     -6.778806      1.062803
  C       2.378015     -2.135129      2.159154
  N       1.360046     -1.217574      2.658824
  C       0.525976     -1.794341      3.715378
  C      -0.452233     -2.892643      3.274598
  C      -1.613333     -2.587815      2.284022
  C      -1.033415     -2.381218      0.864419
  C      -2.058416     -1.912504     -0.173349
  C      -2.771154     -0.636172      0.282908
  C      -3.361068     -0.825451      1.681962
  C      -2.266163     -1.242608      2.664035
  C     -10.140463     -7.962138      4.925729
  N      -8.685822     -7.980270      5.041936
  C      -8.156179     -6.929299      5.918496
  C      -8.291274     -5.505687      5.374929
  C      -7.519063     -5.013603      4.090810
  C      -8.156057     -5.617630      2.793885
  C      -9.421556     -4.935582      2.206072
  C     -10.136015     -3.946769      3.131617
  C      -9.148954     -3.000140      3.773428
  C      -7.806751     -3.513925      4.165294
  C      -2.156542     -0.214319      6.390976
  N      -2.496275     -1.631288      6.302435
  C      -2.429207     -2.300283      7.604381
  C      -2.452707     -3.824411      7.532569
  C      -3.638525     -4.525070      6.790395
  C      -3.811391     -5.947688      7.395559
  C      -4.093900     -5.968034      8.912071
  C      -4.937434     -4.764991      9.373526
  C      -5.815487     -4.286517      8.221108
  C      -4.992142     -3.798165      7.014564
  H       2.981834     -2.608876      2.963420
  H       3.058344     -1.597105      1.484734
  H       1.906398     -2.941927      1.579508
  H       1.818071     -0.383273      3.027282
  H       1.151219     -2.238088      4.525227
  H      -0.036885     -0.967609      4.175448
  H       0.105552     -3.761701      2.884553
  H      -0.929121     -3.246874      4.200929
  H      -0.510984     -3.287064      0.518789
  H      -0.250802     -1.612783      0.972765
  H      -1.550569     -1.739252     -1.136429
  H      -2.813392     -2.694596     -0.353079
  H      -3.558401     -0.359766     -0.436489
  H      -2.047586      0.198853      0.303964
  H      -3.841874      0.109146      2.020778
  H      -4.133491     -1.612976      1.645505
  H      -2.640256     -1.303372      3.693381
  H      -1.482924     -0.465693      2.664719
  H     -10.664485     -7.909723      5.904775
  H     -10.463522     -7.094228      4.332241
  H     -10.477521     -8.865992      4.399821
  H      -8.396565     -8.886521      5.413244
  H      -8.679250     -6.935966      6.902414
  H      -7.101815     -7.154679      6.125975
  H      -7.967621     -4.847574      6.197505
  H      -9.362941     -5.292703      5.233208
  H      -7.372781     -5.600819      2.023580
  H      -8.371807     -6.673128      2.999463
  H     -10.139298     -5.702659      1.876620
  H      -9.130128     -4.378778      1.304854
  H     -10.697045     -4.469195      3.925276
  H     -10.882943     -3.375180      2.555198
  H      -9.572493     -2.193236      4.379317
  H      -7.635088     -1.728847      3.144124
  H      -6.408373     -3.588342      1.851158
  H      -7.367476     -3.037223      5.048486
  H      -2.913160      0.299660      7.003683
  H      -2.165990      0.238704      5.389593
  H      -1.165545     -0.027005      6.852159
  H      -1.864205     -2.111471      5.657001
  H      -3.272200     -1.932655      8.215446
  H      -1.508282     -2.000167      8.150702
  H      -1.517950     -4.169816      7.060675
  H      -2.400320     -4.173541      8.575430
  H      -2.926162     -6.567109      7.193513
  H      -4.648944     -6.414782      6.853597
  H      -4.627738     -6.902530      9.149854
  H      -3.150680     -6.008464      9.479199
  H      -5.549850     -5.039348     10.246341
  H      -4.286494     -3.937739      9.701947
  H      -6.494876     -3.484858      8.551651
  H      -6.465037     -5.123196      7.911170
  H      -4.826510     -2.714351      7.101089
  H      -5.574581     -3.986990      6.101686
  N      -4.759656     -2.110721      4.445738
  H      -5.668462     -2.089127      4.912071
  H      -4.757031     -1.369854      3.741684
  H      -4.027412     -1.907501      5.166339
  N      -5.424682     -3.677021      2.130829
  N      -7.958607     -2.679349      2.956430
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973672666189
  N      -2.603777     -3.698310      2.386651
  C      -2.689941     -4.644325      1.289740
  C      -2.749168     -6.079819      1.816953
  N      -3.596201     -6.171920      3.045928
  C      -4.828716     -6.987668      2.879687
  C      -5.776076     -6.711784      4.046531
  N      -6.075090     -5.291927      4.209386
  Mo     -4.355587     -4.088041      3.497728
  N      -3.344243     -4.570427      5.332237
  C      -2.246241     -5.473325      4.976974
  C      -2.797788     -6.665955      4.210585
  H      -1.679953     -5.844393      5.848960
  H      -1.520770     -4.969317      4.320628
  H      -3.459886     -7.240936      4.866094
  H      -2.004285     -7.342009      3.847021
  H      -6.676688     -7.322712      3.882341
  H      -5.311176     -7.130223      4.964683
  H      -5.296162     -6.684966      1.932931
  H      -4.566668     -8.062950      2.821414
  H      -1.837645     -4.602173      0.593651
  H      -3.609532     -4.454138      0.686942
  H      -1.733843     -6.408666      2.078548
  H      -3.141320     -6.770313      1.052908
  C       2.377068     -2.130798      2.188322
  N       1.353386     -1.210074      2.670366
  C       0.508951     -1.778142      3.723424
  C      -0.463841     -2.880669      3.281431
  C      -1.616166     -2.582900      2.278173
  C      -1.024138     -2.387536      0.861804
  C      -2.038066     -1.922198     -0.188623
  C      -2.754024     -0.642958      0.253569
  C      -3.357596     -0.823662      1.647629
  C      -2.271904     -1.234458      2.642284
  C     -10.121944     -7.967801      4.958504
  N      -8.666674     -7.976745      5.066644
  C      -8.138984     -6.919214      5.936635
  C      -8.282228     -5.497900      5.388206
  C      -7.521259     -5.010547      4.096090
  C      -8.168936     -5.622937      2.807321
  C      -9.428381     -4.937352      2.212082
  C     -10.139886     -3.939728      3.130161
  C      -9.151860     -2.995773      3.773397
  C      -7.810658     -3.510341      4.167369
  C      -2.134780     -0.225575      6.406838
  N      -2.479059     -1.640513      6.313032
  C      -2.428980     -2.311132      7.613851
  C      -2.458255     -3.834108      7.536936
  C      -3.641986     -4.528509      6.783864
  C      -3.819221     -5.954893      7.379550
  C      -4.107833     -5.984214      8.894827
  C      -4.952687     -4.783467      9.360158
  C      -5.825610     -4.297652      8.206805
  C      -4.996457     -3.802619      7.006756
  H       2.973166     -2.597538      3.002315
  H       3.063648     -1.597699      1.516380
  H       1.911793     -2.942607      1.610586
  H       1.806649     -0.371891      3.036123
  H       1.125928     -2.214196      4.543829
  H      -0.058402     -0.947554      4.170656
  H       0.098026     -3.751427      2.901673
  H      -0.949640     -3.229907      4.205471
  H      -0.502056     -3.297929      0.527376
  H      -0.239519     -1.621462      0.971437
  H      -1.520206     -1.754054     -1.147282
  H      -2.792242     -2.703927     -0.372407
  H      -3.534077     -0.370145     -0.474975
  H      -2.030066      0.191712      0.276841
  H      -3.841668      0.113207      1.975326
  H      -4.130074     -1.611009      1.610122
  H      -2.654521     -1.287771      3.668333
  H      -1.488396     -0.457831      2.644771
  H     -10.640581     -7.916213      5.940427
  H     -10.453604     -7.103108      4.364903
  H     -10.456471     -8.874887      4.436549
  H      -8.369683     -8.879796      5.439608
  H      -8.658040     -6.923864      6.922779
  H      -7.082655     -7.138588      6.140895
  H      -7.953259     -4.835623      6.206351
  H      -9.355170     -5.287332      5.253163
  H      -7.387178     -5.626411      2.035491
  H      -8.397792     -6.672994      3.025787
  H     -10.149772     -5.703226      1.887667
  H      -9.133352     -4.388885      1.306842
  H     -10.707408     -4.456312      3.922986
  H     -10.880636     -3.365717      2.548232
  H      -9.575150     -2.188149      4.378610
  H      -7.632309     -1.724886      3.144135
  H      -6.411336     -3.574121      1.850125
  H      -7.372514     -3.032122      5.050260
  H      -2.897067      0.291140      7.010135
  H      -2.129681      0.227352      5.405519
  H      -1.149000     -0.042623      6.880549
  H      -1.840530     -2.122351      5.674649
  H      -3.276896     -1.941950      8.216871
  H      -1.512308     -2.015869      8.169644
  H      -1.521115     -4.180427      7.070352
  H      -2.414232     -4.186863      8.578583
  H      -2.934399     -6.574724      7.177498
  H      -4.655321     -6.417515      6.831274
  H      -4.643094     -6.919894      9.124683
  H      -3.166933     -6.028672      9.465431
  H      -5.568591     -5.062478     10.229052
  H      -4.302560     -3.958561      9.695793
  H      -6.506139     -3.497629      8.538886
  H      -6.474096     -5.131745      7.888984
  H      -4.831293     -2.719072      7.100392
  H      -5.574519     -3.986317      6.089671
  N      -4.765425     -2.107056      4.441593
  H      -5.672335     -2.090753      4.911889
  H      -4.770548     -1.366902      3.737049
  H      -4.030732     -1.899077      5.159114
  N      -5.427229     -3.668122      2.127028
  N      -7.960630     -2.676443      2.957404
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973718088442
  N      -2.598684     -3.701779      2.388731
  C      -2.684123     -4.650675      1.293693
  C      -2.738506     -6.084761      1.824750
  N      -3.591039     -6.176548      3.049905
  C      -4.823196     -6.991658      2.877505
  C      -5.773836     -6.717882      4.042056
  N      -6.071647     -5.298123      4.207456
  Mo     -4.351061     -4.092063      3.498160
  N      -3.342654     -4.570843      5.333904
  C      -2.245910     -5.477264      4.983495
  C      -2.798152     -6.670691      4.218157
  H      -1.682275     -5.847725      5.857471
  H      -1.517882     -4.976178      4.327640
  H      -3.464117     -7.241960      4.872864
  H      -2.005690     -7.350230      3.858749
  H      -6.674375     -7.327964      3.875243
  H      -5.311093     -7.138930      4.960179
  H      -5.287099     -6.686167      1.929915
  H      -4.561233     -8.066870      2.817942
  H      -1.833431     -4.607857      0.596140
  H      -3.605222     -4.464557      0.692058
  H      -1.722759     -6.407293      2.092293
  H      -3.123551     -6.779725      1.061053
  C       2.379903     -2.115195      2.177250
  N       1.352588     -1.200669      2.663243
  C       0.514451     -1.775399      3.717819
  C      -0.455632     -2.880739      3.276290
  C      -1.613476     -2.583727      2.279080
  C      -1.029043     -2.381188      0.860156
  C      -2.049776     -1.915371     -0.183815
  C      -2.768242     -0.640365      0.266747
  C      -3.364308     -0.827744      1.663222
  C      -2.272052     -1.238839      2.650601
  C     -10.129875     -7.964389      4.950147
  N      -8.674641     -7.979748      5.056983
  C      -8.140925     -6.926662      5.928079
  C      -8.280140     -5.503225      5.384771
  C      -7.518105     -5.014352      4.094293
  C      -8.163594     -5.620312      2.802664
  C      -9.438688     -4.945528      2.226378
  C     -10.140535     -3.944201      3.148525
  C      -9.146167     -2.998439      3.778960
  C      -7.803617     -3.514107      4.165859
  C      -2.108670     -0.233024      6.400791
  N      -2.473775     -1.643387      6.310748
  C      -2.424773     -2.312814      7.612893
  C      -2.461098     -3.836187      7.538922
  C      -3.645628     -4.526588      6.784449
  C      -3.833602     -5.950928      7.381993
  C      -4.129452     -5.976373      8.895903
  C      -4.971367     -4.771257      9.355159
  C      -5.835265     -4.282534      8.196409
  C      -4.997185     -3.792855      7.000293
  H       2.979650     -2.580749      2.989236
  H       3.062825     -1.577152      1.505530
  H       1.917812     -2.928077      1.598446
  H       1.802809     -0.361123      3.029947
  H       1.137022     -2.210602      4.534350
  H      -0.055668     -0.949233      4.169360
  H       0.107817     -3.748986      2.893102
  H      -0.935619     -3.232366      4.202354
  H      -0.504393     -3.287867      0.519968
  H      -0.247921     -1.611386      0.968646
  H      -1.536366     -1.741326     -1.143869
  H      -2.801759     -2.698937     -0.368654
  H      -3.552495     -0.367221     -0.457096
  H      -2.046731      0.196430      0.289792
  H      -3.848701      0.106421      1.997660
  H      -4.134630     -1.617205      1.627302
  H      -2.650260     -1.296089      3.678436
  H      -1.491332     -0.459478      2.651110
  H     -10.647557     -7.911746      5.932504
  H     -10.458029     -7.097632      4.357581
  H     -10.468624     -8.869469      4.427425
  H      -8.380359     -8.884212      5.428230
  H      -8.657299     -6.932348      6.915665
  H      -7.084852     -7.150933      6.128460
  H      -7.949280     -4.845686      6.205537
  H      -9.352439     -5.288897      5.251305
  H      -7.386310     -5.597257      2.026647
  H      -8.371748     -6.677339      3.008314
  H     -10.162154     -5.716683      1.919738
  H      -9.161228     -4.402274      1.312597
  H     -10.700317     -4.456785      3.949522
  H     -10.887655     -3.373339      2.571658
  H      -9.563943     -2.187740      4.384021
  H      -7.628959     -1.731434      3.136205
  H      -6.407216     -3.586152      1.848476
  H      -7.358234     -3.034927      5.044641
  H      -2.857614      0.297273      7.008909
  H      -2.103699      0.218565      5.398928
  H      -1.116945     -0.064116      6.867456
  H      -1.844712     -2.133777      5.669454
  H      -3.269086     -1.937284      8.216946
  H      -1.505153     -2.022475      8.166539
  H      -1.524365     -4.187110      7.074975
  H      -2.419606     -4.187198      8.581135
  H      -2.950670     -6.575168      7.185314
  H      -4.669156     -6.410270      6.830410
  H      -4.669520     -6.909486      9.124905
  H      -3.191455     -6.023579      9.471009
  H      -5.593272     -5.046371     10.221027
  H      -4.319503     -3.948882      9.693561
  H      -6.513556     -3.478708      8.523895
  H      -6.486416     -5.113750      7.875677
  H      -4.826909     -2.710298      7.093351
  H      -5.572058     -3.974334      6.080727
  N      -4.755570     -2.108977      4.441214
  H      -5.664427     -2.086467      4.907571
  H      -4.752934     -1.368670      3.736688
  H      -4.022459     -1.906346      5.161479
  N      -5.422993     -3.675811      2.126212
  N      -7.959564     -2.684596      2.953655
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973731463121
  N      -2.599562     -3.702295      2.390305
  C      -2.688011     -4.647808      1.292378
  C      -2.747846     -6.083461      1.819297
  N      -3.598248     -6.175691      3.045789
  C      -4.831501     -6.989342      2.873505
  C      -5.780332     -6.715773      4.039080
  N      -6.076616     -5.295954      4.203291
  Mo     -4.352938     -4.090817      3.497590
  N      -3.342582     -4.571046      5.330777
  C      -2.248728     -5.480146      4.978477
  C      -2.804594     -6.672113      4.212597
  H      -1.685401     -5.852998      5.851739
  H      -1.519580     -4.980191      4.322722
  H      -3.470311     -7.243092      4.867779
  H      -2.013642     -7.352478      3.851380
  H      -6.681536     -7.325431      3.873635
  H      -5.316478     -7.137001      4.956542
  H      -5.295971     -6.681620      1.926908
  H      -4.570512     -8.064681      2.812235
  H      -1.836368     -4.606287      0.595908
  H      -3.607756     -4.456713      0.690268
  H      -1.732954     -6.411957      2.082881
  H      -3.138158     -6.773663      1.054018
  C       2.379379     -2.119676      2.201307
  N       1.350464     -1.201885      2.677452
  C       0.506063     -1.771220      3.730327
  C      -0.461605     -2.878044      3.287174
  C      -1.613950     -2.583729      2.282851
  C      -1.021970     -2.387737      0.866200
  C      -2.036487     -1.923913     -0.184919
  C      -2.758383     -0.648150      0.258226
  C      -3.362354     -0.830967      1.651973
  C      -2.274564     -1.237606      2.646019
  C     -10.129804     -7.973489      4.946630
  N      -8.674526     -7.982855      5.052824
  C      -8.144641     -6.928650      5.924129
  C      -8.285400     -5.504706      5.382707
  C      -7.523811     -5.013126      4.093024
  C      -8.169675     -5.617469      2.800645
  C      -9.443303     -4.941101      2.223235
  C     -10.144400     -3.937183      3.143585
  C      -9.150136     -2.995083      3.778344
  C      -7.809412     -3.512991      4.166848
  C      -2.125701     -0.227602      6.390313
  N      -2.487532     -1.639566      6.303856
  C      -2.423893     -2.310748      7.605211
  C      -2.451889     -3.834604      7.528200
  C      -3.639463     -4.527428      6.782778
  C      -3.823256     -5.951095      7.382521
  C      -4.106636     -5.974556      8.898704
  C      -4.944964     -4.769085      9.362971
  C      -5.818846     -4.283823      8.210462
  C      -4.990868     -3.795892      7.006712
  H       2.973780     -2.582738      3.018642
  H       3.066940     -1.585306      1.531397
  H       1.919383     -2.934271      1.623176
  H       1.799726     -0.361161      3.042879
  H       1.123832     -2.203029      4.552280
  H      -0.065774     -0.942695      4.174948
  H       0.104559     -3.746946      2.909678
  H      -0.947262     -3.226841      4.211366
  H      -0.497480     -3.297037      0.532730
  H      -0.239892     -1.618939      0.975587
  H      -1.516849     -1.751475     -1.141914
  H      -2.787043     -2.707794     -0.373386
  H      -3.538598     -0.377592     -0.470957
  H      -2.037424      0.189108      0.282815
  H      -3.849154      0.104085      1.980277
  H      -4.132460     -1.620955      1.616518
  H      -2.657476     -1.290987      3.672736
  H      -1.494058     -0.457986      2.647167
  H     -10.647183     -7.924810      5.929355
  H     -10.461748     -7.106950      4.355918
  H     -10.465041     -8.878949      4.422311
  H      -8.375617     -8.885837      5.423741
  H      -8.661919     -6.935703      6.911298
  H      -7.088281     -7.150689      6.125375
  H      -7.955999     -4.850086      6.205573
  H      -9.357715     -5.290304      5.248618
  H      -7.391444     -5.595804      2.025603
  H      -8.380682     -6.674108      3.004878
  H     -10.168263     -5.711800      1.918947
  H      -9.165490     -4.400660      1.307803
  H     -10.708447     -4.448334      3.942498
  H     -10.887397     -3.363547      2.564349
  H      -9.568137     -2.185393      4.384644
  H      -7.630955     -1.731388      3.143619
  H      -6.408936     -3.573924      1.851500
  H      -7.364727     -3.035644      5.046943
  H      -2.868286      0.303442      7.005527
  H      -2.131750      0.222876      5.387906
  H      -1.129653     -0.056220      6.846869
  H      -1.862465     -2.126083      5.655983
  H      -3.265065     -1.940033      8.216649
  H      -1.501191     -2.017414      8.152110
  H      -1.517820     -4.179047      7.054063
  H      -2.397949     -4.188376      8.569197
  H      -2.941823     -6.575740      7.179892
  H      -4.663037     -6.410716      6.837957
  H      -4.644380     -6.907590      9.133400
  H      -3.163801     -6.020463      9.466000
  H      -5.559094     -5.042649     10.234845
  H      -4.290559     -3.945571      9.693929
  H      -6.495334     -3.479912      8.541465
  H      -6.471659     -5.116756      7.896848
  H      -4.822300     -2.712690      7.095405
  H      -5.571941     -3.981539      6.092014
  N      -4.755871     -2.109939      4.448043
  H      -5.665423     -2.088446      4.912863
  H      -4.751746     -1.367041      3.746253
  H      -4.023952     -1.911540      5.170419
  N      -5.424761     -3.668297      2.127733
  N      -7.961723     -2.680751      2.955661
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973749386885
  N      -2.597602     -3.700922      2.389834
  C      -2.684941     -4.647454      1.292665
  C      -2.743474     -6.082471      1.821199
  N      -3.595210     -6.174324      3.046958
  C      -4.827747     -6.988929      2.874090
  C      -5.777819     -6.715436      4.038871
  N      -6.074537     -5.295606      4.202854
  Mo     -4.351509     -4.089616      3.496138
  N      -3.341551     -4.567332      5.330219
  C      -2.246790     -5.475917      4.979090
  C      -2.801842     -6.668995      4.214494
  H      -1.683615     -5.847889      5.852837
  H      -1.517779     -4.976003      4.323210
  H      -3.467688     -7.239093      4.870306
  H      -2.010651     -7.349786      3.854576
  H      -6.678697     -7.325360      3.872820
  H      -5.314601     -7.136855      4.956659
  H      -5.291498     -6.681537      1.927038
  H      -4.565944     -8.064082      2.813241
  H      -1.833187     -4.605791      0.596247
  H      -3.604764     -4.457899      0.690257
  H      -1.728439     -6.409010      2.086593
  H      -3.131711     -6.774193      1.056216
  C       2.379572     -2.119031      2.193981
  N       1.352355     -1.200667      2.672591
  C       0.509655     -1.769906      3.726887
  C      -0.458687     -2.876932      3.285427
  C      -1.611475     -2.582583      2.281854
  C      -1.020701     -2.386522      0.864767
  C      -2.036004     -1.921598     -0.185056
  C      -2.756143     -0.645154      0.258877
  C      -3.358718     -0.827503      1.653263
  C      -2.270047     -1.235866      2.645654
  C     -10.127603     -7.967657      4.957576
  N      -8.672488     -7.977973      5.065281
  C      -8.142230     -6.920194      5.932125
  C      -8.283022     -5.498536      5.384519
  C      -7.521675     -5.012092      4.093053
  C      -8.168445     -5.618258      2.802471
  C      -9.449595     -4.949101      2.232589
  C     -10.145339     -3.940322      3.151961
  C      -9.147641     -2.994968      3.776596
  C      -7.805634     -3.511645      4.162247
  C      -2.125360     -0.231022      6.393104
  N      -2.484694     -1.643511      6.306361
  C      -2.430488     -2.312494      7.609132
  C      -2.458724     -3.836142      7.533045
  C      -3.642775     -4.528601      6.781564
  C      -3.826346     -5.954533      7.375977
  C      -4.115061     -5.983259      8.891082
  C      -4.957393     -4.780796      9.356151
  C      -5.827873     -4.293254      8.201988
  C      -4.996413     -3.800200      7.002594
  H       2.975317     -2.582915      3.009889
  H       3.066193     -1.584953      1.522869
  H       1.917700     -2.933006      1.616456
  H       1.802814     -0.360331      3.037287
  H       1.128977     -2.201536      4.547714
  H      -0.061586     -0.941482      4.172393
  H       0.107413     -3.746210      2.908720
  H      -0.943540     -3.224647      4.210473
  H      -0.497269     -3.296046      0.530373
  H      -0.238149     -1.618096      0.973543
  H      -1.517218     -1.749625     -1.142598
  H      -2.787519     -2.704799     -0.372864
  H      -3.536696     -0.373664     -0.469586
  H      -2.034257      0.191319      0.283021
  H      -3.843209      0.108380      1.982689
  H      -4.130015     -1.616099      1.618385
  H      -2.651192     -1.287843      3.673009
  H      -1.488442     -0.457353      2.644937
  H     -10.646029     -7.914427      5.939520
  H     -10.457913     -7.103258      4.362864
  H     -10.463168     -8.874950      4.436644
  H      -8.374558     -8.879526      5.440505
  H      -8.659330     -6.922966      6.919411
  H      -7.085898     -7.141459      6.134110
  H      -7.953935     -4.840124      6.204739
  H      -9.355398     -5.284966      5.249459
  H      -7.393449     -5.588605      2.024415
  H      -8.370341     -6.676857      3.005502
  H     -10.175687     -5.723236      1.939988
  H      -9.181214     -4.414482      1.310936
  H     -10.704979     -4.446938      3.956845
  H     -10.891791     -3.369847      2.573921
  H      -9.562851     -2.181888      4.380279
  H      -7.631337     -1.733932      3.127294
  H      -6.407626     -3.577031      1.848346
  H      -7.357299     -3.031175      5.038751
  H      -2.873452      0.299949      7.001673
  H      -2.124390      0.217845      5.389955
  H      -1.133147     -0.057577      6.857136
  H      -1.854217     -2.130662      5.664091
  H      -3.275868     -1.940833      8.214165
  H      -1.511436     -2.018874      8.161951
  H      -1.522120     -4.180859      7.064213
  H      -2.410050     -4.189438      8.574476
  H      -2.943166     -6.577069      7.174456
  H      -4.663480     -6.413764      6.826956
  H      -4.651781     -6.918079      9.120931
  H      -3.174132     -6.029107      9.461518
  H      -5.574221     -5.058309     10.224854
  H      -4.305735     -3.957216      9.692240
  H      -6.506927     -3.491517      8.532978
  H      -6.478140     -5.126298      7.883400
  H      -4.830417     -2.716896      7.094807
  H      -5.573867     -3.984541      6.085288
  N      -4.756389     -2.107068      4.443482
  H      -5.664907     -2.085667      4.910317
  H      -4.755327     -1.366290      3.739465
  H      -4.023171     -1.905105      5.163469
  N      -5.423443     -3.669867      2.125354
  N      -7.962156     -2.684895      2.947861
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973760437651
  N      -2.597688     -3.702610      2.388197
  C      -2.685430     -4.648415      1.290639
  C      -2.745481     -6.083527      1.818830
  N      -3.596446     -6.174979      3.045358
  C      -4.828676     -6.990241      2.874018
  C      -5.778022     -6.715653      4.039244
  N      -6.075255     -5.295742      4.201523
  Mo     -4.351804     -4.090062      3.494116
  N      -3.341186     -4.566934      5.328286
  C      -2.246507     -5.475700      4.976380
  C      -2.801906     -6.668874      4.212509
  H      -1.682483     -5.847447      5.849634
  H      -1.518413     -4.975898      4.319802
  H      -3.467252     -7.238631      4.869164
  H      -2.010951     -7.349841      3.852365
  H      -6.678730     -7.326189      3.874846
  H      -5.314067     -7.136158      4.957155
  H      -5.293232     -6.683658      1.927071
  H      -4.566316     -8.065265      2.813834
  H      -1.833324     -4.607365      0.594592
  H      -3.604846     -4.457838      0.687913
  H      -1.730708     -6.411506      2.083460
  H      -3.135096     -6.774361      1.053764
  C       2.378757     -2.121311      2.196100
  N       1.351905     -1.202092      2.674012
  C       0.507830     -1.770793      3.727447
  C      -0.460683     -2.877773      3.285703
  C      -1.612225     -2.583854      2.280625
  C      -1.019944     -2.386898      0.864341
  C      -2.033725     -1.920661     -0.186445
  C      -2.755117     -0.645012      0.257642
  C      -3.359733     -0.829172      1.650886
  C      -2.271980     -1.237720      2.644295
  C     -10.122367     -7.969694      4.956155
  N      -8.667199     -7.978757      5.062326
  C      -8.137209     -6.922146      5.931082
  C      -8.281154     -5.499867      5.385688
  C      -7.522590     -5.012488      4.093461
  C      -8.171108     -5.618640      2.803773
  C      -9.455986     -4.953319      2.237594
  C     -10.148727     -3.940893      3.155211
  C      -9.149379     -2.995374      3.776671
  C      -7.807014     -3.512026      4.161461
  C      -2.120059     -0.228201      6.405970
  N      -2.479271     -1.640107      6.313428
  C      -2.426916     -2.313534      7.613613
  C      -2.457150     -3.836779      7.532646
  C      -3.642296     -4.527043      6.779913
  C      -3.829099     -5.952588      7.374712
  C      -4.119584     -5.980144      8.889568
  C      -4.959781     -4.775617      9.353590
  C      -5.828165     -4.286028      8.198591
  C      -4.994804     -3.795965      6.999060
  H       2.973320     -2.585946      3.012440
  H       3.066504     -1.587686      1.525788
  H       1.916762     -2.934731      1.617936
  H       1.802758     -0.362254      3.039196
  H       1.126460     -2.202351      4.548848
  H      -0.063545     -0.942010      4.172209
  H       0.105996     -3.747398      2.910746
  H      -0.946744     -3.224600      4.210509
  H      -0.496665     -3.296429      0.529662
  H      -0.237313     -1.618798      0.974481
  H      -1.513188     -1.747305     -1.142804
  H      -2.784707     -2.703822     -0.376798
  H      -3.534432     -0.373216     -0.472018
  H      -2.033757      0.191841      0.283998
  H      -3.844877      0.106183      1.980815
  H      -4.130647     -1.617972      1.614149
  H      -2.653931     -1.289964      3.671257
  H      -1.490752     -0.458756      2.644298
  H     -10.639964     -7.920496      5.938758
  H     -10.454112     -7.103542      4.364782
  H     -10.457515     -8.875474      4.432311
  H      -8.367828     -8.881017      5.434777
  H      -8.652801     -6.927713      6.919126
  H      -7.080138     -7.142017      6.130942
  H      -7.951697     -4.841071      6.205911
  H      -9.353994     -5.288185      5.252442
  H      -7.397922     -5.585715      2.024069
  H      -8.369415     -6.678112      3.006197
  H     -10.183051     -5.729290      1.952221
  H      -9.192741     -4.423135      1.311905
  H     -10.708381     -4.444532      3.961920
  H     -10.894978     -3.370826      2.576485
  H      -9.563332     -2.180869      4.379367
  H      -7.632557     -1.735224      3.123033
  H      -6.407815     -3.573906      1.846986
  H      -7.357202     -3.030317      5.036493
  H      -2.869811      0.299739      7.015158
  H      -2.117413      0.224607      5.404643
  H      -1.128826     -0.056356      6.872633
  H      -1.848204     -2.125414      5.670346
  H      -3.272336     -1.943045      8.219207
  H      -1.507926     -2.022558      8.167947
  H      -1.520771     -4.180961      7.062911
  H      -2.408260     -4.192633      8.573051
  H      -2.947235     -6.577281      7.174450
  H      -4.666742     -6.410389      6.825104
  H      -4.658555     -6.913741      9.119132
  H      -3.179348     -6.027961      9.460946
  H      -5.578001     -5.051529     10.221809
  H      -4.306519     -3.953581      9.690165
  H      -6.505156     -3.482244      8.528809
  H      -6.480578     -5.117291      7.880250
  H      -4.827033     -2.713034      7.089917
  H      -5.571921     -3.980338      6.081338
  N      -4.756340     -2.106975      4.441316
  H      -5.664679     -2.085471      4.908593
  H      -4.755817     -1.366836      3.736651
  H      -4.022898     -1.904206      5.160989
  N      -5.423719     -3.668849      2.123769
  N      -7.965123     -2.687129      2.945968
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973770334096
  N      -2.596972     -3.703353      2.387470
  C      -2.685149     -4.647698      1.288726
  C      -2.747207     -6.083349      1.815374
  N      -3.597436     -6.175053      3.042499
  C      -4.829554     -6.990621      2.871649
  C      -5.778316     -6.716069      4.037341
  N      -6.075597     -5.296279      4.199449
  Mo     -4.351389     -4.090320      3.492313
  N      -3.339942     -4.567102      5.325871
  C      -2.245701     -5.476152      4.972736
  C      -2.801975     -6.669016      4.209059
  H      -1.681080     -5.848274      5.845437
  H      -1.518171     -4.976231      4.315693
  H      -3.467023     -7.238515      4.866233
  H      -2.011516     -7.350275      3.848366
  H      -6.678983     -7.326828      3.873751
  H      -5.313757     -7.136672      4.954944
  H      -5.294708     -6.683793      1.925066
  H      -4.566831     -8.065505      2.811097
  H      -1.832476     -4.606962      0.593347
  H      -3.603885     -4.455436      0.685508
  H      -1.732822     -6.413568      2.078744
  H      -3.138712     -6.772401      1.049701
  C       2.379438     -2.122190      2.204030
  N       1.352200     -1.202161      2.679603
  C       0.505587     -1.770169      3.731434
  C      -0.462404     -2.877272      3.288464
  C      -1.611924     -2.584112      2.281052
  C      -1.017346     -2.387665      0.865788
  C      -2.029324     -1.921243     -0.186709
  C      -2.751920     -0.645790      0.256009
  C      -3.358950     -0.829903      1.648232
  C      -2.272439     -1.238025      2.643278
  C     -10.125536     -7.966722      4.962415
  N      -8.670280     -7.976827      5.066814
  C      -8.138257     -6.919455      5.933485
  C      -8.281393     -5.497867      5.385902
  C      -7.523090     -5.012855      4.092709
  C      -8.172169     -5.618995      2.803606
  C      -9.461495     -4.958451      2.241592
  C     -10.150374     -3.940495      3.156246
  C      -9.148799     -2.994965      3.773617
  C      -7.806531     -3.512135      4.157960
  C      -2.128458     -0.225317      6.408129
  N      -2.481987     -1.638462      6.313692
  C      -2.428065     -2.313491      7.612982
  C      -2.454904     -3.836715      7.529569
  C      -3.640009     -4.527974      6.777846
  C      -3.825493     -5.953728      7.372427
  C      -4.114434     -5.981578      8.887593
  C      -4.954280     -4.777276      9.352768
  C      -5.824435     -4.287794      8.199075
  C      -4.993086     -3.798234      6.997854
  H       2.971695     -2.587377      3.021742
  H       3.069233     -1.589027      1.535448
  H       1.918232     -2.935184      1.624670
  H       1.802978     -0.362658      3.045672
  H       1.122546     -2.201500      4.554202
  H      -0.066468     -0.940961      4.174623
  H       0.105422     -3.747141      2.915826
  H      -0.950386     -3.223018      4.212651
  H      -0.494226     -3.297589      0.532005
  H      -0.234620     -1.619837      0.976854
  H      -1.506792     -1.747597     -1.141936
  H      -2.779750     -2.704499     -0.378860
  H      -3.529805     -0.374376     -0.475319
  H      -2.030931      0.191335      0.283751
  H      -3.844486      0.105492      1.977500
  H      -4.129890     -1.618678      1.610608
  H      -2.655429     -1.289547      3.669859
  H      -1.491294     -0.458930      2.643567
  H     -10.642006     -7.917067      5.945598
  H     -10.457252     -7.100401      4.371344
  H     -10.462033     -8.872256      4.439001
  H      -8.371085     -8.878848      5.440018
  H      -8.652777     -6.923097      6.922072
  H      -7.081208     -7.139963      6.132568
  H      -7.951598     -4.837876      6.205070
  H      -9.354171     -5.285988      5.252738
  H      -7.400494     -5.580917      2.022656
  H      -8.365413     -6.679720      3.004444
  H     -10.189939     -5.736621      1.965818
  H      -9.204411     -4.434630      1.310537
  H     -10.710440     -4.439576      3.965451
  H     -10.895849     -3.370930      2.576081
  H      -9.560900     -2.178279      4.374645
  H      -7.631286     -1.738452      3.116159
  H      -6.407484     -3.569533      1.846568
  H      -7.354685     -3.028599      5.030871
  H      -2.881113      0.298910      7.016985
  H      -2.126531      0.228637      5.407288
  H      -1.138498     -0.049996      6.876217
  H      -1.848592     -2.120482      5.670506
  H      -3.274406     -1.945820      8.218994
  H      -1.509780     -2.021171      8.167786
  H      -1.518582     -4.177896      7.057539
  H      -2.402861     -4.194192      8.569310
  H      -2.943686     -6.578195      7.171314
  H      -4.663526     -6.411749      6.823583
  H      -4.652898     -6.915358      9.117610
  H      -3.173538     -6.029237      9.457897
  H      -5.571187     -5.053326     10.221873
  H      -4.300652     -3.955187      9.688479
  H      -6.500694     -3.483784      8.530231
  H      -6.477556     -5.119021      7.882147
  H      -4.826532     -2.715032      7.087036
  H      -5.571096     -3.984423      6.081035
  N      -4.756010     -2.107476      4.441325
  H      -5.664866     -2.085857      4.907556
  H      -4.754480     -1.367094      3.736903
  H      -4.023555     -1.905349      5.162109
  N      -5.423462     -3.666873      2.122876
  N      -7.965543     -2.690373      2.940419
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973778622330
  N      -2.596827     -3.704410      2.387157
  C      -2.685966     -4.646514      1.286494
  C      -2.752979     -6.083156      1.810271
  N      -3.601877     -6.174405      3.038479
  C      -4.834237     -6.990082      2.869071
  C      -5.781380     -6.715103      4.035982
  N      -6.078258     -5.295445      4.197149
  Mo     -4.352094     -4.089537      3.489838
  N      -3.339266     -4.566290      5.322262
  C      -2.246546     -5.476757      4.967242
  C      -2.805338     -6.668875      4.204255
  H      -1.681110     -5.849464      5.839187
  H      -1.519753     -4.977350      4.309075
  H      -3.470515     -7.237043      4.862433
  H      -2.016381     -7.351530      3.842911
  H      -6.682336     -7.326027      3.874280
  H      -5.315651     -7.135549      4.953126
  H      -5.300702     -6.683051      1.923191
  H      -4.571322     -8.064857      2.808097
  H      -1.831995     -4.607076      0.592594
  H      -3.603105     -4.450701      0.681993
  H      -1.739662     -6.418691      2.071076
  H      -3.148850     -6.768505      1.043598
  C       2.380648     -2.127822      2.218285
  N       1.353655     -1.205543      2.690013
  C       0.502474     -1.771356      3.739391
  C      -0.465262     -2.878067      3.294556
  C      -1.610849     -2.585357      2.282942
  C      -1.011852     -2.390991      0.869456
  C      -2.020109     -1.923721     -0.186308
  C      -2.742994     -0.647386      0.253354
  C      -3.354199     -0.829675      1.644003
  C      -2.270472     -1.238047      2.642089
  C     -10.121617     -7.970463      4.959835
  N      -8.666380     -7.976807      5.064284
  C      -8.136973     -6.919020      5.932014
  C      -8.283382     -5.497593      5.384976
  C      -7.525848     -5.011994      4.092107
  C      -8.174545     -5.615345      2.802346
  C      -9.476651     -4.967352      2.254489
  C     -10.157245     -3.940997      3.167003
  C      -9.151193     -2.993990      3.774212
  C      -7.808235     -3.511372      4.154967
  C      -2.141036     -0.219739      6.407455
  N      -2.485659     -1.634949      6.311456
  C      -2.428258     -2.311770      7.609764
  C      -2.450836     -3.835034      7.523253
  C      -3.637021     -4.527323      6.774715
  C      -3.820980     -5.952908      7.369610
  C      -4.106178     -5.980351      8.885506
  C      -4.944015     -4.775613      9.352731
  C      -5.817697     -4.286065      8.201757
  C      -4.990344     -3.798782      6.996788
  H       2.968840     -2.594327      3.038194
  H       3.074139     -1.596131      1.552352
  H       1.919867     -2.939765      1.637132
  H       1.805010     -0.366867      3.057311
  H       1.116014     -2.202657      4.564716
  H      -0.070039     -0.940725      4.179496
  H       0.103911     -3.748855      2.926086
  H      -0.956839     -3.221509      4.217698
  H      -0.489901     -3.302302      0.537734
  H      -0.228001     -1.624574      0.982034
  H      -1.494263     -1.750976     -1.139877
  H      -2.770606     -2.706333     -0.380503
  H      -3.518267     -0.376150     -0.480819
  H      -2.021560      0.189300      0.282720
  H      -3.839158      0.106736      1.971326
  H      -4.126184     -1.617346      1.605409
  H      -2.655095     -1.287083      3.668143
  H      -1.488227     -0.460001      2.642372
  H     -10.638512     -7.925487      5.943055
  H     -10.455644     -7.103279      4.371484
  H     -10.455567     -8.875198      4.433401
  H      -8.364757     -8.878428      5.436489
  H      -8.651278     -6.924660      6.920671
  H      -7.079320     -7.137118      6.130655
  H      -7.955608     -4.836682      6.204089
  H      -9.356674     -5.288414      5.251521
  H      -7.407387     -5.559269      2.018024
  H      -8.352550     -6.680310      2.994412
  H     -10.206464     -5.751460      1.999866
  H      -9.237330     -4.454749      1.312438
  H     -10.714370     -4.433124      3.982419
  H     -10.904477     -3.373382      2.587213
  H      -9.559357     -2.173857      4.373238
  H      -7.636248     -1.742108      3.103752
  H      -6.408003     -3.559612      1.845963
  H      -7.351208     -3.025335      5.023657
  H      -2.897917      0.299314      7.015549
  H      -2.140664      0.234992      5.406886
  H      -1.152843     -0.038497      6.877062
  H      -1.849053     -2.112109      5.667962
  H      -3.275261     -1.947696      8.217034
  H      -1.510406     -2.017636      8.164364
  H      -1.515569     -4.172243      7.046293
  H      -2.392737     -4.194868      8.562005
  H      -2.939868     -6.577772      7.166673
  H      -4.660454     -6.410861      6.822881
  H      -4.644453     -6.913863      9.117069
  H      -3.163773     -6.028311      9.453318
  H      -5.558388     -5.051150     10.223797
  H      -4.288851     -3.953870      9.686308
  H      -6.491586     -3.480848      8.534771
  H      -6.473172     -5.116765      7.888103
  H      -4.824959     -2.715376      7.082363
  H      -5.570673     -3.988217      6.082147
  N      -4.755212     -2.106487      4.441254
  H      -5.663360     -2.084809      4.908734
  H      -4.754874     -1.366608      3.736325
  H      -4.022099     -1.904058      5.161074
  N      -5.424245     -3.661674      2.122066
  N      -7.971271     -2.694229      2.934632
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973782180250
  N      -2.596381     -3.705138      2.386589
  C      -2.685273     -4.647070      1.285825
  C      -2.752946     -6.083951      1.809086
  N      -3.601286     -6.175121      3.037640
  C      -4.833660     -6.990890      2.868728
  C      -5.780616     -6.715780      4.035730
  N      -6.077713     -5.296145      4.197034
  Mo     -4.351484     -4.090410      3.489330
  N      -3.339153     -4.567631      5.322041
  C      -2.246265     -5.477863      4.967063
  C      -2.804576     -6.669711      4.203411
  H      -1.681123     -5.850641      5.839175
  H      -1.519367     -4.978188      4.309262
  H      -3.469690     -7.238477      4.861132
  H      -2.015333     -7.351881      3.841810
  H      -6.681459     -7.326843      3.874086
  H      -5.314691     -7.135837      4.952914
  H      -5.300485     -6.684391      1.922856
  H      -4.570723     -8.065689      2.808031
  H      -1.831104     -4.607661      0.592205
  H      -3.602175     -4.450993      0.681030
  H      -1.739804     -6.420776      2.068949
  H      -3.150086     -6.768502      1.042373
  C       2.380125     -2.126490      2.217676
  N       1.352726     -1.204731      2.689579
  C       0.502022     -1.770843      3.739102
  C      -0.465272     -2.877808      3.294272
  C      -1.611050     -2.585563      2.282773
  C      -1.011958     -2.389892      0.869483
  C      -2.020387     -1.922725     -0.186243
  C      -2.744317     -0.647184      0.254071
  C      -3.355517     -0.830751      1.644564
  C      -2.271660     -1.238765      2.642571
  C     -10.122924     -7.968832      4.962621
  N      -8.667679     -7.975874      5.067608
  C      -8.138018     -6.917210      5.934200
  C      -8.283359     -5.496499      5.385035
  C      -7.525236     -5.012454      4.091690
  C      -8.173608     -5.615448      2.801750
  C      -9.476326     -4.968414      2.254163
  C     -10.156056     -3.939953      3.164995
  C      -9.149557     -2.993539      3.772229
  C      -7.807017     -3.511621      4.153697
  C      -2.141873     -0.219314      6.410261
  N      -2.484916     -1.634762      6.312686
  C      -2.428243     -2.312381      7.610534
  C      -2.450937     -3.835578      7.523361
  C      -3.637020     -4.527892      6.774330
  C      -3.820702     -5.953395      7.369498
  C      -4.106203     -5.980791      8.885346
  C      -4.943969     -4.775939      9.352312
  C      -5.817657     -4.286355      8.201344
  C      -4.990351     -3.799384      6.996250
  H       2.968738     -2.592570      3.037515
  H       3.073150     -1.594443      1.551548
  H       1.919693     -2.938769      1.636699
  H       1.803704     -0.365813      3.056787
  H       1.115618     -2.202086      4.564440
  H      -0.070726     -0.940356      4.179195
  H       0.103973     -3.748376      2.925369
  H      -0.956734     -3.221711      4.217333
  H      -0.489201     -3.300579      0.537224
  H      -0.228579     -1.623079      0.982794
  H      -1.494674     -1.749155     -1.139727
  H      -2.770307     -2.705777     -0.380691
  H      -3.519848     -0.376212     -0.479930
  H      -2.023591      0.190096      0.283820
  H      -3.841527      0.104988      1.972201
  H      -4.126813     -1.619180      1.605426
  H      -2.656425     -1.288898      3.668506
  H      -1.489971     -0.460179      2.643614
  H     -10.640126     -7.922163      5.945593
  H     -10.456381     -7.102366      4.372895
  H     -10.457177     -8.874164      4.437395
  H      -8.367085     -8.877257      5.441284
  H      -8.652931     -6.921245      6.922533
  H      -7.080687     -7.135784      6.133884
  H      -7.955245     -4.834353      6.203064
  H      -9.356538     -5.287046      5.251416
  H      -7.406404     -5.557900      2.017616
  H      -8.350845     -6.680728      2.992794
  H     -10.206553     -5.752932      2.001957
  H      -9.237914     -4.458011      1.310685
  H     -10.714543     -4.430532      3.980388
  H     -10.902011     -3.371913      2.584025
  H      -9.557226     -2.172738      4.370671
  H      -7.633094     -1.743649      3.102560
  H      -6.407019     -3.558485      1.845680
  H      -7.349745     -3.025111      5.021998
  H      -2.900576      0.298080      7.017492
  H      -2.140313      0.236221      5.410068
  H      -1.154626     -0.037279      6.881522
  H      -1.847056     -2.110935      5.669693
  H      -3.275580     -1.948776      8.217629
  H      -1.510742     -2.018342      8.165762
  H      -1.515681     -4.172831      7.046409
  H      -2.393311     -4.195850      8.561960
  H      -2.939403     -6.578065      7.166717
  H      -4.659974     -6.411641      6.822682
  H      -4.644679     -6.914204      9.116840
  H      -3.163958     -6.028851      9.453425
  H      -5.558460     -5.051369     10.223339
  H      -4.288766     -3.954218      9.685859
  H      -6.491190     -3.480911      8.534542
  H      -6.473489     -5.116778      7.887812
  H      -4.824920     -2.715970      7.081581
  H      -5.570659     -3.988996      6.081630
  N      -4.754457     -2.107369      4.440226
  H      -5.662881     -2.085521      4.907182
  H      -4.753459     -1.367540      3.735244
  H      -4.021729     -1.904919      5.160541
  N      -5.423446     -3.661846      2.121797
  N      -7.969275     -2.695159      2.932783
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973784233942
  N      -2.596348     -3.704930      2.386720
  C      -2.685256     -4.646866      1.286064
  C      -2.753158     -6.083964      1.808883
  N      -3.600463     -6.175012      3.038056
  C      -4.832887     -6.991067      2.870353
  C      -5.779478     -6.715726      4.037605
  N      -6.077069     -5.296098      4.198694
  Mo     -4.351092     -4.090507      3.490117
  N      -3.339424     -4.568560      5.323000
  C      -2.245703     -5.477546      4.967924
  C      -2.802879     -6.669404      4.203500
  H      -1.680547     -5.850146      5.840082
  H      -1.518995     -4.976967      4.310487
  H      -3.467302     -7.239477      4.860781
  H      -2.012943     -7.350373      3.841185
  H      -6.680168     -7.327114      3.876406
  H      -5.313062     -7.134773      4.954946
  H      -5.300360     -6.685554      1.924487
  H      -4.569904     -8.065914      2.810227
  H      -1.831172     -4.607290      0.592326
  H      -3.602241     -4.450825      0.681358
  H      -1.740068     -6.421974      2.067458
  H      -3.151762     -6.767800      1.042299
  C       2.380572     -2.125492      2.215888
  N       1.352786     -1.204323      2.688108
  C       0.502734     -1.770722      3.737946
  C      -0.464429     -2.877776      3.293293
  C      -1.610885     -2.585589      2.282496
  C      -1.012601     -2.390147      0.868749
  C      -2.021639     -1.923301     -0.186574
  C      -2.744900     -0.647383      0.253772
  C      -3.355138     -0.830360      1.644745
  C      -2.270970     -1.238373      2.642281
  C     -10.123872     -7.967931      4.960003
  N      -8.668608     -7.975848      5.065666
  C      -8.138816     -6.918243      5.933522
  C      -8.283345     -5.497151      5.385404
  C      -7.524547     -5.012487      4.092526
  C      -8.171792     -5.614237      2.801769
  C      -9.476113     -4.968972      2.255680
  C     -10.155427     -3.939763      3.166104
  C      -9.148972     -2.993442      3.773550
  C      -7.806440     -3.511653      4.155048
  C      -2.141418     -0.219867      6.409213
  N      -2.484167     -1.635442      6.311953
  C      -2.428656     -2.312108      7.610326
  C      -2.452060     -3.835304      7.524583
  C      -3.637741     -4.528110      6.774973
  C      -3.821072     -5.953586      7.370541
  C      -4.107891     -5.981129      8.886148
  C      -4.946446     -4.776544      9.352322
  C      -5.819284     -4.287022      8.200682
  C      -4.991178     -3.799708      6.996304
  H       2.969893     -2.590943      3.035559
  H       3.072859     -1.593116      1.549262
  H       1.920385     -2.938242      1.635363
  H       1.803355     -0.365053      3.055054
  H       1.116479     -2.202023      4.563153
  H      -0.070032     -0.940381      4.178240
  H       0.104346     -3.748276      2.923485
  H      -0.955310     -3.222255      4.216462
  H      -0.489810     -3.300801      0.536346
  H      -0.229101     -1.623390      0.981642
  H      -1.496824     -1.750449     -1.140662
  H      -2.771947     -2.706302     -0.379689
  H      -3.521098     -0.376478     -0.479556
  H      -2.023935      0.189726      0.282487
  H      -3.841046      0.105510      1.972164
  H      -4.126496     -1.618782      1.606163
  H      -2.655299     -1.288422      3.668345
  H      -1.489053     -0.460076      2.643034
  H     -10.641440     -7.921214      5.942774
  H     -10.456742     -7.101228      4.370285
  H     -10.458319     -8.873018      4.434475
  H      -8.369115     -8.877772      5.438968
  H      -8.654294     -6.922945      6.921564
  H      -7.081733     -7.137693      6.133629
  H      -7.954830     -4.835372      6.203582
  H      -9.356441     -5.287220      5.252038
  H      -7.404752     -5.552845      2.017791
  H      -8.346655     -6.680386      2.990179
  H     -10.206114     -5.754367      2.005577
  H      -9.239479     -4.459708      1.311142
  H     -10.714236     -4.429980      3.981484
  H     -10.901129     -3.371570      2.584973
  H      -9.556573     -2.172699      4.372104
  H      -7.632227     -1.743332      3.104936
  H      -6.406420     -3.557183      1.846348
  H      -7.349076     -3.025150      5.023301
  H      -2.901295      0.297539      7.014928
  H      -2.138235      0.235060      5.408760
  H      -1.154876     -0.037364      6.881751
  H      -1.845316     -2.111927      5.670146
  H      -3.276234     -1.947751      8.216658
  H      -1.511444     -2.017844      8.165910
  H      -1.516679     -4.173689      7.048680
  H      -2.395916     -4.194752      8.563488
  H      -2.939170     -6.577615      7.168440
  H      -4.659569     -6.412511      6.823095
  H      -4.646384     -6.914658      9.117127
  H      -3.166223     -6.028961      9.455205
  H      -5.561748     -5.052253     10.222702
  H      -4.291878     -3.954613      9.686559
  H      -6.493042     -3.481694      8.533732
  H      -6.474912     -5.117309      7.886429
  H      -4.825696     -2.716271      7.082079
  H      -5.570894     -3.989035      6.081252
  N      -4.753415     -2.107498      4.440274
  H      -5.661928     -2.085395      4.907048
  H      -4.751876     -1.367691      3.735284
  H      -4.020791     -1.905188      5.160790
  N      -5.423068     -3.661678      2.122865
  N      -7.968615     -2.695091      2.934170
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973786037852
  N      -2.596354     -3.705214      2.386816
  C      -2.685416     -4.646967      1.286086
  C      -2.754593     -6.084457      1.808072
  N      -3.600877     -6.175323      3.037896
  C      -4.833530     -6.991231      2.871245
  C      -5.779400     -6.715535      4.038946
  N      -6.077222     -5.295815      4.199562
  Mo     -4.351157     -4.090845      3.490293
  N      -3.340072     -4.569615      5.323236
  C      -2.246226     -5.478369      4.968350
  C      -2.802894     -6.669920      4.203093
  H      -1.681622     -5.851354      5.840708
  H      -1.519026     -4.977683      4.311539
  H      -3.467015     -7.240981      4.859873
  H      -2.012551     -7.350077      3.840196
  H      -6.680086     -7.327118      3.878413
  H      -5.312193     -7.133539      4.956317
  H      -5.301585     -6.686234      1.925495
  H      -4.570801     -8.066179      2.811425
  H      -1.831158     -4.607604      0.592578
  H      -3.602168     -4.450419      0.681152
  H      -1.741806     -6.424624      2.065020
  H      -3.155295     -6.766810      1.041270
  C       2.380814     -2.125043      2.215587
  N       1.352778     -1.204307      2.688063
  C       0.502999     -1.770990      3.737943
  C      -0.463939     -2.878116      3.293100
  C      -1.610792     -2.585856      2.282644
  C      -1.012802     -2.389917      0.868706
  C      -2.021914     -1.922669     -0.186387
  C      -2.745090     -0.646900      0.254518
  C      -3.355044     -0.830348      1.645551
  C      -2.270780     -1.238575      2.642740
  C     -10.122339     -7.969538      4.957392
  N      -8.667138     -7.976332      5.064728
  C      -8.139168     -6.918367      5.933240
  C      -8.284056     -5.497408      5.385051
  C      -7.524642     -5.012350      4.092599
  C      -8.170740     -5.613327      2.801238
  C      -9.477044     -4.970392      2.256922
  C     -10.155587     -3.939858      3.166606
  C      -9.149090     -2.993345      3.773598
  C      -7.806627     -3.511504      4.155268
  C      -2.140406     -0.220095      6.408995
  N      -2.483135     -1.635744      6.311550
  C      -2.427607     -2.312416      7.609947
  C      -2.451994     -3.835548      7.524474
  C      -3.638149     -4.528042      6.775054
  C      -3.821912     -5.953204      7.371394
  C      -4.108668     -5.980135      8.886998
  C      -4.946791     -4.775048      9.352660
  C      -5.819404     -4.285529      8.200825
  C      -4.991104     -3.798806      6.996356
  H       2.970620     -2.590169      3.035081
  H       3.072605     -1.592409      1.548659
  H       1.920736     -2.938023      1.635296
  H       1.803016     -0.364817      3.054901
  H       1.116755     -2.202309      4.563132
  H      -0.069829     -0.940796      4.178362
  H       0.104603     -3.748473      2.922605
  H      -0.954606     -3.223231      4.216132
  H      -0.489829     -3.300354      0.535940
  H      -0.229262     -1.623237      0.981915
  H      -1.497385     -1.749606     -1.140577
  H      -2.772323     -2.705587     -0.379426
  H      -3.521591     -0.375719     -0.478392
  H      -2.024108      0.190195      0.283243
  H      -3.841184      0.105348      1.973099
  H      -4.126236     -1.618903      1.606856
  H      -2.654959     -1.288854      3.668897
  H      -1.488739     -0.460429      2.643619
  H     -10.640966     -7.922681      5.939586
  H     -10.455287     -7.103471      4.366796
  H     -10.455439     -8.875216      4.432027
  H      -8.367644     -8.878002      5.438652
  H      -8.655852     -6.923476      6.920666
  H      -7.082199     -7.137232      6.134658
  H      -7.956131     -4.835375      6.203258
  H      -9.357162     -5.287907      5.251162
  H      -7.404043     -5.547929      2.017267
  H      -8.342794     -6.680369      2.987113
  H     -10.206920     -5.756954      2.010187
  H      -9.242919     -4.463111      1.310679
  H     -10.714504     -4.429206      3.982455
  H     -10.901182     -3.371798      2.585199
  H      -9.556699     -2.172509      4.372019
  H      -7.632610     -1.742926      3.104123
  H      -6.405999     -3.555010      1.846108
  H      -7.349232     -3.024943      5.023478
  H      -2.900599      0.297472      7.014140
  H      -2.136419      0.234632      5.408464
  H      -1.154103     -0.037651      6.882030
  H      -1.843943     -2.111980      5.669862
  H      -3.274772     -1.947500      8.216527
  H      -1.510080     -2.018646      8.165275
  H      -1.516971     -4.174846      7.048508
  H      -2.396276     -4.194879      8.563423
  H      -2.940113     -6.577428      7.169359
  H      -4.660552     -6.412171      6.824215
  H      -4.647596     -6.913336      9.118268
  H      -3.167072     -6.028170      9.456160
  H      -5.562299     -5.050228     10.223067
  H      -4.292006     -3.953184      9.686644
  H      -6.492743     -3.479820      8.533819
  H      -6.475464     -5.115528      7.886673
  H      -4.824909     -2.715482      7.082073
  H      -5.570971     -3.987904      6.081328
  N      -4.752910     -2.107890      4.439962
  H      -5.660965     -2.086143      4.907660
  H      -4.752311     -1.368250      3.734819
  H      -4.019600     -1.905204      5.159714
  N      -5.423030     -3.661440      2.123348
  N      -7.968588     -2.694845      2.934299
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973787233214
  N      -2.596121     -3.705340      2.387167
  C      -2.685613     -4.646922      1.286365
  C      -2.755787     -6.084643      1.807835
  N      -3.601223     -6.175321      3.038235
  C      -4.834032     -6.991215      2.872568
  C      -5.779306     -6.714998      4.040617
  N      -6.077389     -5.295177      4.200330
  Mo     -4.351236     -4.090772      3.490564
  N      -3.340582     -4.569733      5.323519
  C      -2.246474     -5.478160      4.968770
  C      -2.802612     -6.669711      4.203099
  H      -1.682204     -5.851446      5.841227
  H      -1.518918     -4.977373      4.312407
  H      -3.466179     -7.241619      4.859733
  H      -2.011826     -7.349081      3.839729
  H      -6.679943     -7.326891      3.881006
  H      -5.311295     -7.131851      4.958063
  H      -5.302525     -6.686632      1.926905
  H      -4.571430     -8.066223      2.813088
  H      -1.831294     -4.607861      0.592917
  H      -3.602252     -4.449916      0.681371
  H      -1.743212     -6.426310      2.063642
  H      -3.157967     -6.765914      1.040848
  C       2.380984     -2.125025      2.214737
  N       1.353015     -1.204415      2.687553
  C       0.503574     -1.771234      3.737646
  C      -0.463309     -2.878437      3.292899
  C      -1.610412     -2.586104      2.282706
  C      -1.012611     -2.390263      0.868625
  C      -2.021720     -1.922844     -0.186342
  C      -2.744687     -0.646994      0.254653
  C      -3.354481     -0.830382      1.645775
  C      -2.270104     -1.238708      2.642755
  C     -10.121413     -7.969978      4.954259
  N      -8.666306     -7.976407      5.063077
  C      -8.139509     -6.918554      5.932439
  C      -8.284591     -5.497454      5.384741
  C      -7.524789     -5.011907      4.092788
  C      -8.169938     -5.612285      2.800957
  C      -9.478408     -4.971781      2.258582
  C     -10.156174     -3.940089      3.167653
  C      -9.149507     -2.993326      3.773824
  C      -7.806942     -3.511129      4.155409
  C      -2.140424     -0.219979      6.408700
  N      -2.482961     -1.635740      6.311319
  C      -2.427654     -2.312246      7.609847
  C      -2.452234     -3.835362      7.524642
  C      -3.638458     -4.527943      6.775316
  C      -3.821983     -5.953101      7.371846
  C      -4.108452     -5.979968      8.887479
  C      -4.946853     -4.775026      9.353096
  C      -5.819601     -4.285802      8.201227
  C      -4.991427     -3.798756      6.996805
  H       2.971265     -2.589968      3.033995
  H       3.072361     -1.592368      1.547397
  H       1.920716     -2.938131      1.634772
  H       1.803207     -0.364808      3.054171
  H       1.117629     -2.202439      4.562668
  H      -0.069263     -0.941168      4.178277
  H       0.105132     -3.748730      2.922120
  H      -0.953813     -3.223797      4.215908
  H      -0.489687     -3.300706      0.535838
  H      -0.228998     -1.623625      0.981799
  H      -1.497224     -1.749826     -1.140558
  H      -2.772259     -2.705655     -0.379412
  H      -3.521266     -0.375628     -0.478106
  H      -2.023558      0.189977      0.283328
  H      -3.840506      0.105370      1.973341
  H      -4.125727     -1.618868      1.607186
  H      -2.654052     -1.288714      3.669027
  H      -1.487843     -0.460770      2.643333
  H     -10.640970     -7.923119      5.935957
  H     -10.453958     -7.104082      4.363203
  H     -10.453723     -8.875826      4.428694
  H      -8.366927     -8.878047      5.437168
  H      -8.656982     -6.924263      6.919460
  H      -7.082594     -7.137090      6.134599
  H      -7.957155     -4.835664      6.203343
  H      -9.357677     -5.288130      5.250389
  H      -7.403757     -5.543111      2.016801
  H      -8.338924     -6.680154      2.984776
  H     -10.208160     -5.759507      2.015265
  H      -9.246928     -4.466402      1.310658
  H     -10.714961     -4.428539      3.984144
  H     -10.901865     -3.372341      2.586055
  H      -9.557093     -2.172316      4.372031
  H      -7.633472     -1.742983      3.103934
  H      -6.405703     -3.553233      1.845765
  H      -7.349498     -3.024327      5.023455
  H      -2.900812      0.297880      7.013332
  H      -2.135883      0.234433      5.408026
  H      -1.154355     -0.037470      6.882200
  H      -1.843309     -2.111713      5.669895
  H      -3.274786     -1.947000      8.216261
  H      -1.510116     -2.018606      8.165228
  H      -1.517229     -4.174957      7.048868
  H      -2.396721     -4.194503      8.563676
  H      -2.940062     -6.577097      7.169587
  H      -4.660648     -6.412241      6.824880
  H      -4.647152     -6.913265      9.118891
  H      -3.166788     -6.027736      9.456546
  H      -5.562256     -5.050255     10.223557
  H      -4.292300     -3.952917      9.686946
  H      -6.493215     -3.480323      8.534228
  H      -6.475366     -5.116017      7.887002
  H      -4.825280     -2.715421      7.082756
  H      -5.571363     -3.987772      6.081804
  N      -4.752717     -2.107747      4.439905
  H      -5.660829     -2.085968      4.907484
  H      -4.751951     -1.368092      3.734788
  H      -4.019502     -1.905262      5.159800
  N      -5.423095     -3.661284      2.123764
  N      -7.969243     -2.694854      2.934132
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973787723151
  N      -2.595823     -3.705461      2.387612
  C      -2.685785     -4.646532      1.286466
  C      -2.756955     -6.084567      1.807123
  N      -3.601540     -6.175428      3.038102
  C      -4.834486     -6.991270      2.873185
  C      -5.779109     -6.714701      4.041695
  N      -6.077527     -5.294815      4.200758
  Mo     -4.351403     -4.090908      3.490803
  N      -3.341108     -4.570271      5.323628
  C      -2.246684     -5.478277      4.968779
  C      -2.802207     -6.669739      4.202482
  H      -1.682663     -5.852068      5.841183
  H      -1.518809     -4.977262      4.312951
  H      -3.465084     -7.242708      4.858920
  H      -2.010880     -7.348147      3.838528
  H      -6.679653     -7.326958      3.883053
  H      -5.310113     -7.130540      4.959048
  H      -5.303409     -6.686766      1.927716
  H      -4.571987     -8.066306      2.813748
  H      -1.831338     -4.607656      0.593134
  H      -3.602265     -4.448851      0.681409
  H      -1.744566     -6.427617      2.061827
  H      -3.160451     -6.764624      1.039755
  C       2.381095     -2.124026      2.214699
  N       1.352913     -1.203838      2.687836
  C       0.503721     -1.771262      3.737817
  C      -0.462930     -2.878593      3.292869
  C      -1.610240     -2.586212      2.282892
  C      -1.012569     -2.390515      0.868738
  C      -2.021608     -1.922962     -0.186166
  C      -2.744495     -0.647089      0.254864
  C      -3.354336     -0.830530      1.645980
  C      -2.269931     -1.238892      2.642951
  C     -10.121436     -7.970224      4.952996
  N      -8.666415     -7.976630      5.062898
  C      -8.140270     -6.918536      5.932370
  C      -8.285157     -5.497471      5.384440
  C      -7.524952     -5.011799      4.092786
  C      -8.169292     -5.611969      2.800600
  C      -9.478861     -4.972993      2.258833
  C     -10.156411     -3.940407      3.167091
  C      -9.149866     -2.993552      3.773182
  C      -7.807325     -3.511036      4.155233
  C      -2.139976     -0.220494      6.408141
  N      -2.482758     -1.636237      6.310997
  C      -2.426826     -2.312732      7.609521
  C      -2.451779     -3.835843      7.524374
  C      -3.638448     -4.528177      6.775546
  C      -3.822344     -5.953150      7.372542
  C      -4.108369     -5.979477      8.888243
  C      -4.946614     -4.774305      9.353649
  C      -5.819356     -4.285330      8.201661
  C      -4.991119     -3.798411      6.997227
  H       2.971724     -2.588902      3.033752
  H       3.072157     -1.591052      1.547281
  H       1.920964     -2.937194      1.634721
  H       1.802853     -0.364168      3.054589
  H       1.118165     -2.202389      4.562588
  H      -0.069368     -0.941561      4.178838
  H       0.105680     -3.748640      2.921792
  H      -0.953286     -3.224360      4.215763
  H      -0.489774     -3.301033      0.535989
  H      -0.228930     -1.623880      0.981814
  H      -1.496927     -1.749857     -1.140278
  H      -2.772170     -2.705693     -0.379580
  H      -3.520969     -0.375543     -0.477934
  H      -2.023271      0.189795      0.283725
  H      -3.840309      0.105218      1.973647
  H      -4.125590     -1.618987      1.607350
  H      -2.653857     -1.288767      3.669247
  H      -1.487630     -0.460960      2.643393
  H     -10.641648     -7.922730      5.934314
  H     -10.453442     -7.104667      4.361165
  H     -10.453382     -8.876385      4.427751
  H      -8.367174     -8.878107      5.437484
  H      -8.658358     -6.924129      6.919068
  H      -7.083449     -7.136886      6.135235
  H      -7.958177     -4.835786      6.203320
  H      -9.358159     -5.288151      5.249508
  H      -7.403225     -5.540799      2.016518
  H      -8.336497     -6.680285      2.983464
  H     -10.208518     -5.761442      2.017584
  H      -9.248566     -4.469049      1.309861
  H     -10.715571     -4.428156      3.983750
  H     -10.901809     -3.372838      2.584948
  H      -9.557793     -2.172567      4.371213
  H      -7.634136     -1.742708      3.103267
  H      -6.405490     -3.551430      1.845379
  H      -7.350371     -3.024118      5.023465
  H      -2.899846      0.297756      7.013095
  H      -2.135802      0.233762      5.407392
  H      -1.153669     -0.038228      6.881250
  H      -1.843363     -2.112049      5.669200
  H      -3.273492     -1.947122      8.216339
  H      -1.508862     -2.019378      8.164367
  H      -1.516950     -4.175687      7.048441
  H      -2.396001     -4.194881      8.563437
  H      -2.940695     -6.577459      7.170107
  H      -4.661364     -6.412135      6.826019
  H      -4.647090     -6.912653      9.120106
  H      -3.166570     -6.027140      9.457086
  H      -5.561910     -5.049168     10.224293
  H      -4.291952     -3.952127      9.687132
  H      -6.493100     -3.479852      8.534405
  H      -6.474985     -5.115695      7.887518
  H      -4.824571     -2.715120      7.083345
  H      -5.571269     -3.987109      6.082290
  N      -4.752865     -2.108090      4.440525
  H      -5.660582     -2.086932      4.908911
  H      -4.753145     -1.368254      3.735602
  H      -4.019083     -1.905477      5.159784
  N      -5.423305     -3.661299      2.124185
  N      -7.969431     -2.694825      2.933819
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973787822051
  N      -2.595466     -3.705765      2.387850
  C      -2.685781     -4.646791      1.286669
  C      -2.757380     -6.084847      1.807236
  N      -3.601713     -6.175626      3.038404
  C      -4.834810     -6.991314      2.873823
  C      -5.779082     -6.714320      4.042551
  N      -6.077486     -5.294379      4.201142
  Mo     -4.351376     -4.090972      3.491006
  N      -3.341260     -4.570335      5.323844
  C      -2.246827     -5.478392      4.969099
  C      -2.802211     -6.669828      4.202654
  H      -1.683064     -5.852452      5.841564
  H      -1.518668     -4.977485      4.313519
  H      -3.464886     -7.243074      4.859080
  H      -2.010696     -7.347982      3.838658
  H      -6.679652     -7.326689      3.884501
  H      -5.309621     -7.129641      4.959878
  H      -5.303867     -6.686795      1.928431
  H      -4.572477     -8.066386      2.814463
  H      -1.831312     -4.608232      0.593341
  H      -3.602190     -4.448835      0.681584
  H      -1.745058     -6.428254      2.061726
  H      -3.161225     -6.764620      1.039804
  C       2.381117     -2.123309      2.213535
  N       1.352882     -1.203423      2.687135
  C       0.504148     -1.771298      3.737258
  C      -0.462451     -2.878728      3.292434
  C      -1.610100     -2.586386      2.282788
  C      -1.012711     -2.390496      0.868570
  C      -2.021951     -1.922892     -0.186105
  C      -2.744874     -0.647142      0.255201
  C      -3.354538     -0.830870      1.646362
  C      -2.269925     -1.239256      2.643164
  C     -10.121531     -7.969647      4.952696
  N      -8.666573     -7.976176      5.063226
  C      -8.140718     -6.917869      5.932629
  C      -8.285379     -5.496893      5.384299
  C      -7.524861     -5.011416      4.092803
  C      -8.168786     -5.611857      2.800514
  C      -9.478207     -4.973102      2.258144
  C     -10.156114     -3.940335      3.165925
  C      -9.149837     -2.993421      3.772346
  C      -7.807347     -3.510662      4.154945
  C      -2.140192     -0.220462      6.408251
  N      -2.482725     -1.636245      6.311075
  C      -2.427182     -2.312644      7.609646
  C      -2.451926     -3.835790      7.524622
  C      -3.638415     -4.528367      6.775838
  C      -3.821867     -5.953418      7.372727
  C      -4.107674     -5.979820      8.888461
  C      -4.946493     -4.775051      9.353910
  C      -5.819460     -4.286567      8.201884
  C      -4.991327     -3.799031      6.997646
  H       2.972139     -2.588160      3.032324
  H       3.071844     -1.590102      1.545951
  H       1.920988     -2.936513      1.633608
  H       1.802758     -0.363737      3.053931
  H       1.119078     -2.202399      4.561682
  H      -0.069011     -0.941855      4.178702
  H       0.106292     -3.748583      2.921107
  H      -0.952484     -3.224698      4.215423
  H      -0.489946     -3.300952      0.535647
  H      -0.229169     -1.623748      0.981534
  H      -1.497311     -1.749543     -1.140209
  H      -2.772441     -2.705634     -0.379711
  H      -3.521380     -0.375515     -0.477530
  H      -2.023700      0.189782      0.284204
  H      -3.840500      0.104779      1.974334
  H      -4.125741     -1.619390      1.607708
  H      -2.653775     -1.289318      3.669457
  H      -1.487775     -0.461157      2.643607
  H     -10.642148     -7.921714      5.933781
  H     -10.453126     -7.104249      4.360413
  H     -10.453383     -8.875954      4.427649
  H      -8.367457     -8.877572      5.438105
  H      -8.659159     -6.923187      6.919137
  H      -7.083955     -7.136104      6.135924
  H      -7.958693     -4.835152      6.203266
  H      -9.358323     -5.287567      5.248917
  H      -7.402493     -5.540868      2.016649
  H      -8.335886     -6.680149      2.983669
  H     -10.207750     -5.761646      2.016846
  H      -9.247536     -4.469411      1.309134
  H     -10.715699     -4.427915      3.982389
  H     -10.901188     -3.372841      2.583305
  H      -9.558132     -2.172489      4.370206
  H      -7.634055     -1.742400      3.103054
  H      -6.405169     -3.550887      1.844996
  H      -7.350943     -3.023626      5.023398
  H      -2.900292      0.297683      7.013026
  H      -2.135894      0.233792      5.407503
  H      -1.154067     -0.038045      6.881689
  H      -1.843065     -2.111974      5.669478
  H      -3.274063     -1.947004      8.216139
  H      -1.509401     -2.019167      8.164728
  H      -1.516901     -4.175479      7.048983
  H      -2.396179     -4.194648      8.563763
  H      -2.940108     -6.577519      7.170113
  H      -4.660882     -6.412557      6.826335
  H      -4.645867     -6.913271      9.120453
  H      -3.165763     -6.026966      9.457160
  H      -5.561584     -5.050169     10.224614
  H      -4.292183     -3.952551      9.687315
  H      -6.493861     -3.481579      8.534470
  H      -6.474410     -5.117412      7.887605
  H      -4.825128     -2.715681      7.084128
  H      -5.571414     -3.987637      6.082658
  N      -4.752973     -2.108139      4.440782
  H      -5.661001     -2.086880      4.908547
  H      -4.752556     -1.368042      3.736123
  H      -4.019632     -1.905997      5.160631
  N      -5.423249     -3.661640      2.124322
  N      -7.969177     -2.694583      2.933423
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973788292066
  N      -2.595250     -3.705981      2.388026
  C      -2.685673     -4.646942      1.286781
  C      -2.757282     -6.084978      1.807342
  N      -3.601579     -6.175807      3.038530
  C      -4.834698     -6.991503      2.874012
  C      -5.778928     -6.714391      4.042792
  N      -6.077372     -5.294458      4.201265
  Mo     -4.351363     -4.091164      3.491143
  N      -3.341274     -4.570470      5.323992
  C      -2.246724     -5.478387      4.969190
  C      -2.801986     -6.669890      4.202740
  H      -1.682890     -5.852401      5.841625
  H      -1.518653     -4.977366      4.313596
  H      -3.464532     -7.243230      4.859213
  H      -2.010351     -7.347932      3.838798
  H      -6.679461     -7.326848      3.884896
  H      -5.309348     -7.129577      4.960107
  H      -5.303781     -6.686968      1.928645
  H      -4.572360     -8.066569      2.814659
  H      -1.831179     -4.608482      0.593460
  H      -3.602048     -4.448880      0.681679
  H      -1.744932     -6.428255      2.061896
  H      -3.161040     -6.764822      1.039932
  C       2.380981     -2.122379      2.212961
  N       1.352584     -1.202810      2.686836
  C       0.504197     -1.771050      3.737043
  C      -0.462254     -2.878635      3.292287
  C      -1.610110     -2.586438      2.282795
  C      -1.012894     -2.390488      0.868546
  C      -2.022321     -1.923055     -0.186038
  C      -2.745322     -0.647371      0.255334
  C      -3.354848     -0.831170      1.646536
  C      -2.270123     -1.239434      2.643318
  C     -10.122278     -7.969184      4.952638
  N      -8.667340     -7.976120      5.063274
  C      -8.141269     -6.917884      5.932621
  C      -8.285477     -5.496886      5.384141
  C      -7.524722     -5.011480      4.092772
  C      -8.168579     -5.611920      2.800351
  C      -9.477475     -4.972684      2.257382
  C     -10.155750     -3.940236      3.165257
  C      -9.149616     -2.993469      3.772191
  C      -7.807188     -3.510739      4.155005
  C      -2.139847     -0.220783      6.408156
  N      -2.482547     -1.636507      6.311126
  C      -2.426846     -2.312860      7.609687
  C      -2.451743     -3.836023      7.524687
  C      -3.638311     -4.528478      6.776058
  C      -3.821930     -5.953473      7.372980
  C      -4.107701     -5.979728      8.888728
  C      -4.946562     -4.774965      9.354097
  C      -5.819459     -4.286591      8.201973
  C      -4.991155     -3.798991      6.997899
  H       2.972254     -2.587164      3.031608
  H       3.071474     -1.588933      1.545325
  H       1.920980     -2.935648      1.633024
  H       1.802328     -0.363086      3.053711
  H       1.119414     -2.202126      4.561267
  H      -0.069064     -0.941792      4.178720
  H       0.106702     -3.748294      2.920816
  H      -0.952026     -3.224781      4.215354
  H      -0.490122     -3.300932      0.535594
  H      -0.229440     -1.623635      0.981354
  H      -1.497787     -1.749636     -1.140194
  H      -2.772726     -2.705883     -0.379572
  H      -3.521881     -0.375847     -0.477379
  H      -2.024240      0.189635      0.284297
  H      -3.840864      0.104423      1.974596
  H      -4.125971     -1.619773      1.607953
  H      -2.654000     -1.289679      3.669580
  H      -1.488181     -0.461128      2.643822
  H     -10.642973     -7.921057      5.933673
  H     -10.453575     -7.103699      4.360310
  H     -10.454381     -8.875406      4.427604
  H      -8.368455     -8.877590      5.438154
  H      -8.659815     -6.922941      6.919064
  H      -7.084575     -7.136329      6.136052
  H      -7.958806     -4.835226      6.203182
  H      -9.358357     -5.287341      5.248579
  H      -7.402039     -5.541642      2.016671
  H      -8.336279     -6.680068      2.983808
  H     -10.206962     -5.761000      2.015156
  H      -9.246119     -4.468516      1.308791
  H     -10.715600     -4.428078      3.981375
  H     -10.900626     -3.372595      2.582523
  H      -9.558074     -2.172678      4.370138
  H      -7.633609     -1.742499      3.103830
  H      -6.404945     -3.550964      1.844685
  H      -7.351096     -3.023833      5.023705
  H      -2.899728      0.297323      7.013256
  H      -2.135976      0.233533      5.407439
  H      -1.153548     -0.038412      6.881248
  H      -1.843207     -2.112424      5.669351
  H      -3.273615     -1.947144      8.216293
  H      -1.508953     -2.019428      8.164611
  H      -1.516730     -4.175715      7.049009
  H      -2.395891     -4.194822      8.563845
  H      -2.940336     -6.577809      7.170404
  H      -4.661071     -6.412483      6.826668
  H      -4.645812     -6.913199      9.120851
  H      -3.165748     -6.026763      9.457369
  H      -5.561667     -5.050052     10.224801
  H      -4.292239     -3.952465      9.687487
  H      -6.494066     -3.481693      8.534353
  H      -6.474214     -5.117559      7.887606
  H      -4.824806     -2.715666      7.084631
  H      -5.571223     -3.987305      6.082840
  N      -4.753218     -2.108363      4.441039
  H      -5.661060     -2.087376      4.909176
  H      -4.753279     -1.368198      3.736450
  H      -4.019584     -1.906024      5.160546
  N      -5.423177     -3.662100      2.124350
  N      -7.968817     -2.694510      2.933597
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973788312837
  N      -2.595145     -3.706176      2.388134
  C      -2.685652     -4.647105      1.286868
  C      -2.757242     -6.085097      1.807496
  N      -3.601588     -6.175888      3.038649
  C      -4.834748     -6.991535      2.874109
  C      -5.779007     -6.714363      4.042876
  N      -6.077345     -5.294434      4.201432
  Mo     -4.351343     -4.091234      3.491301
  N      -3.341251     -4.570565      5.324151
  C      -2.246702     -5.478469      4.969287
  C      -2.802037     -6.669974      4.202886
  H      -1.682800     -5.852407      5.841708
  H      -1.518749     -4.977388      4.313601
  H      -3.464623     -7.243214      4.859398
  H      -2.010444     -7.348114      3.839023
  H      -6.679569     -7.326763      3.884912
  H      -5.309511     -7.129650      4.960188
  H      -5.303812     -6.686971      1.928743
  H      -4.572452     -8.066608      2.814754
  H      -1.831157     -4.608725      0.593533
  H      -3.602015     -4.448982      0.681775
  H      -1.744872     -6.428230      2.062164
  H      -3.160897     -6.765097      1.040171
  C       2.380859     -2.121817      2.212590
  N       1.352321     -1.202433      2.686536
  C       0.504161     -1.770814      3.736848
  C      -0.462177     -2.878544      3.292198
  C      -1.610161     -2.586526      2.282784
  C      -1.013055     -2.390591      0.868502
  C      -2.022600     -1.923276     -0.186052
  C      -2.745614     -0.647592      0.255325
  C      -3.355053     -0.831364      1.646553
  C      -2.270290     -1.239563      2.643339
  C     -10.122213     -7.969150      4.952686
  N      -8.667293     -7.975983      5.063512
  C      -8.141391     -6.917647      5.932823
  C      -8.285547     -5.496717      5.384133
  C      -7.524653     -5.011357      4.092816
  C      -8.168430     -5.611809      2.800317
  C      -9.476886     -4.972172      2.256863
  C     -10.155432     -3.939919      3.164752
  C      -9.149419     -2.993212      3.772017
  C      -7.807070     -3.510596      4.155071
  C      -2.139657     -0.220972      6.407988
  N      -2.482488     -1.636654      6.311069
  C      -2.426867     -2.312884      7.609687
  C      -2.451801     -3.836068      7.524825
  C      -3.638300     -4.528596      6.776224
  C      -3.821817     -5.953603      7.373102
  C      -4.107639     -5.979891      8.888847
  C      -4.946727     -4.775273      9.354169
  C      -5.819606     -4.287034      8.201979
  C      -4.991223     -3.799239      6.998051
  H       2.972263     -2.586476      3.031212
  H       3.071215     -1.588254      1.544905
  H       1.920983     -2.935190      1.632697
  H       1.801967     -0.362654      3.053411
  H       1.119512     -2.201852      4.560993
  H      -0.069161     -0.941631      4.178583
  H       0.106920     -3.748096      2.920680
  H      -0.951738     -3.224750      4.215356
  H      -0.490299     -3.301048      0.535543
  H      -0.229627     -1.623698      0.981187
  H      -1.498174     -1.749885     -1.140269
  H      -2.772989     -2.706151     -0.379433
  H      -3.522224     -0.376154     -0.477369
  H      -2.024573      0.189451      0.284188
  H      -3.841085      0.104216      1.974627
  H      -4.126148     -1.620000      1.608053
  H      -2.654237     -1.289949      3.669566
  H      -1.488484     -0.461133      2.643925
  H     -10.643064     -7.921060      5.933641
  H     -10.453517     -7.103690      4.360317
  H     -10.454201     -8.875394      4.427613
  H      -8.368415     -8.877431      5.438450
  H      -8.660092     -6.922594      6.919181
  H      -7.084722     -7.136028      6.136455
  H      -7.958985     -4.834937      6.203123
  H      -9.358422     -5.287243      5.248471
  H      -7.401655     -5.542067      2.016825
  H      -8.336635     -6.679844      2.984013
  H     -10.206351     -5.760281      2.013903
  H      -9.244990     -4.467645      1.308594
  H     -10.715488     -4.427926      3.980625
  H     -10.900154     -3.372194      2.581907
  H      -9.557971     -2.172492      4.369995
  H      -7.633229     -1.742160      3.103917
  H      -6.404732     -3.550802      1.844553
  H      -7.351170     -3.023768      5.023920
  H      -2.899484      0.297092      7.013195
  H      -2.135935      0.233372      5.407286
  H      -1.153286     -0.038603      6.880929
  H      -1.843298     -2.112802      5.669317
  H      -3.273659     -1.947129      8.216245
  H      -1.509000     -2.019401      8.164624
  H      -1.516761     -4.175749      7.049187
  H      -2.395936     -4.194768      8.564016
  H      -2.940215     -6.577949      7.170588
  H      -4.660928     -6.412650      6.826771
  H      -4.645546     -6.913474      9.120988
  H      -3.165676     -6.026720      9.457493
  H      -5.561850     -5.050484     10.224824
  H      -4.292531     -3.952700      9.687628
  H      -6.494426     -3.482279      8.534270
  H      -6.474161     -5.118121      7.887498
  H      -4.824941     -2.715906      7.084965
  H      -5.571203     -3.987430      6.082915
  N      -4.753212     -2.108442      4.441301
  H      -5.661078     -2.087409      4.909381
  H      -4.753113     -1.368178      3.736811
  H      -4.019593     -1.906216      5.160862
  N      -5.423067     -3.662238      2.124443
  N      -7.968409     -2.694243      2.933748
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5661753-evCT/orca E -5933.973788438928
  N      -2.595093     -3.706343      2.388177
  C      -2.685618     -4.647285      1.286931
  C      -2.757224     -6.085240      1.807639
  N      -3.601609     -6.175949      3.038765
  C      -4.834765     -6.991600      2.874242
  C      -5.779036     -6.714422      4.042993
  N      -6.077327     -5.294497      4.201588
  Mo     -4.351347     -4.091305      3.491395
  N      -3.341181     -4.570558      5.324232
  C      -2.246672     -5.478505      4.969345
  C      -2.802125     -6.670026      4.203056
  H      -1.682705     -5.852330      5.841771
  H      -1.518838     -4.977420      4.313532
  H      -3.464796     -7.243101      4.859625
  H      -2.010621     -7.348317      3.839272
  H      -6.679610     -7.326793      3.884962
  H      -5.309611     -7.129778      4.960316
  H      -5.303836     -6.687074      1.928866
  H      -4.572465     -8.066674      2.814920
  H      -1.831105     -4.608973      0.593614
  H      -3.601960     -4.449152      0.681808
  H      -1.744850     -6.428320      2.062358
  H      -3.160858     -6.765356      1.040404
  C       2.380804     -2.121460      2.212581
  N       1.352143     -1.202175      2.686467
  C       0.504049     -1.770578      3.736824
  C      -0.462167     -2.878448      3.292214
  C      -1.610194     -2.586602      2.282782
  C      -1.013079     -2.390685      0.868491
  C      -2.022613     -1.923386     -0.186103
  C      -2.745633     -0.647692      0.255251
  C      -3.355097     -0.831437      1.646458
  C      -2.270374     -1.239629      2.643281
  C     -10.122526     -7.969063      4.952461
  N      -8.667599     -7.975987      5.063181
  C      -8.141572     -6.917835      5.932621
  C      -8.285600     -5.496825      5.384115
  C      -7.524614     -5.011360      4.092883
  C      -8.168337     -5.611689      2.800292
  C      -9.476679     -4.971898      2.256805
  C     -10.155286     -3.939764      3.164795
  C      -9.149295     -2.993103      3.772182
  C      -7.806985     -3.510597      4.155262
  C      -2.139513     -0.221038      6.407680
  N      -2.482447     -1.636701      6.310919
  C      -2.426826     -2.312795      7.609608
  C      -2.451772     -3.835984      7.524874
  C      -3.638235     -4.528574      6.776297
  C      -3.821663     -5.953585      7.373164
  C      -4.107468     -5.979889      8.888915
  C      -4.946716     -4.775370      9.354210
  C      -5.819602     -4.287219      8.201990
  C      -4.991197     -3.799298      6.998135
  H       2.972246     -2.585997      3.031242
  H       3.071103     -1.587850      1.544878
  H       1.921033     -2.934923      1.632732
  H       1.801700     -0.362336      3.053321
  H       1.119400     -2.201561      4.560996
  H      -0.069324     -0.941410      4.178500
  H       0.107060     -3.747925      2.920716
  H      -0.951599     -3.224701      4.215428
  H      -0.490326     -3.301155      0.535551
  H      -0.229643     -1.623801      0.981164
  H      -1.498216     -1.750023     -1.140335
  H      -2.773013     -2.706265     -0.379404
  H      -3.522248     -0.376285     -0.477452
  H      -2.024598      0.189357      0.284072
  H      -3.841139      0.104153      1.974490
  H      -4.126189     -1.620072      1.607989
  H      -2.654402     -1.290084      3.669478
  H      -1.488615     -0.461161      2.643951
  H     -10.643317     -7.921189      5.933459
  H     -10.453865     -7.103456      4.360323
  H     -10.454596     -8.875170      4.427199
  H      -8.368781     -8.877531      5.437932
  H      -8.660259     -6.922848      6.918987
  H      -7.084922     -7.136363      6.136215
  H      -7.958993     -4.835137      6.203161
  H      -9.358464     -5.287272      5.248488
  H      -7.401476     -5.541952      2.016886
  H      -8.336675     -6.679721      2.983883
  H     -10.206146     -5.759928      2.013584
  H      -9.244720     -4.467181      1.308646
  H     -10.715374     -4.427876      3.980582
  H     -10.899984     -3.371978      2.581975
  H      -9.557835     -2.172428      4.370227
  H      -7.632997     -1.742078      3.104241
  H      -6.404542     -3.550554      1.844352
  H      -7.351107     -3.023857      5.024173
  H      -2.899248      0.297059      7.012971
  H      -2.135931      0.233262      5.406958
  H      -1.153053     -0.038659      6.880423
  H      -1.843389     -2.113049      5.669180
  H      -3.273620     -1.947013      8.216155
  H      -1.508966     -2.019265      8.164528
  H      -1.516739     -4.175683      7.049227
  H      -2.395890     -4.194608      8.564090
  H      -2.940052     -6.577935      7.170678
  H      -4.660763     -6.412671      6.826845
  H      -4.645208     -6.913559      9.121091
  H      -3.165479     -6.026549      9.457533
  H      -5.561844     -5.050669     10.224834
  H      -4.292613     -3.952738      9.687709
  H      -6.494533     -3.482546      8.534255
  H      -6.474056     -5.118360      7.887444
  H      -4.824942     -2.715968      7.085177
  H      -5.571132     -3.987402      6.082955
  N      -4.753280     -2.108502      4.441387
  H      -5.661089     -2.087481      4.909579
  H      -4.753250     -1.368237      3.736897
  H      -4.019570     -1.906224      5.160849
  N      -5.422987     -3.662350      2.124500
  N      -7.968210     -2.694133      2.934014
