140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.889543372763
  N      -3.139169     -3.473590      2.443032
  C      -2.845280     -4.410304      1.352699
  C      -2.231272     -5.689345      1.890365
  N      -3.075094     -6.238982      2.966670
  C      -4.263535     -6.961798      2.468867
  C      -5.354323     -6.795348      3.511593
  N      -5.559782     -5.361843      3.758744
  Mo     -3.851591     -4.338562      4.131366
  N      -2.767469     -5.399976      5.555915
  C      -1.693721     -6.193333      4.967830
  C      -2.295919     -7.079967      3.900762
  H      -1.208286     -6.847562      5.705341
  H      -0.886068     -5.572210      4.525574
  H      -2.981407     -7.784200      4.390196
  H      -1.534775     -7.661517      3.347991
  H      -6.267340     -7.303885      3.168223
  H      -5.048659     -7.306639      4.444240
  H      -4.586494     -6.500565      1.526733
  H      -4.019093     -8.022767      2.273486
  H      -2.139584     -4.000984      0.618448
  H      -3.762055     -4.640791      0.777749
  H      -1.250860     -5.458032      2.330399
  H      -2.084433     -6.436452      1.085890
  C      -2.018049     -0.764254     -3.570955
  C      -2.397766     -0.596868     -2.101120
  C      -3.020243     -1.882130     -1.531294
  N      -3.436965     -1.872246     -0.134526
  C      -4.554455     -0.981875      0.153502
  C      -5.051176     -1.222111      1.573594
  C      -3.918498     -1.096645      2.586320
  C      -2.737987     -2.037611      2.258883
  C      -1.555099     -1.750686      3.224245
  C      -1.004046     -0.316978      3.330383
  C       0.274700     -0.515777      4.149615
  C       0.900622     -1.791249      3.551740
  C      -0.291055     -2.615310      2.996365
  C      -2.340776     -1.683759      0.806883
  C     -10.083060      0.371176      4.780895
  C      -9.843628     -1.114823      5.043001
  C      -8.490049     -1.572353      4.504117
  N      -8.268382     -3.009462      4.595864
  C      -8.223715     -3.480842      5.979615
  C      -7.674682     -4.914762      6.056520
  C      -7.847811     -5.626976      4.721453
  C      -6.984382     -4.935392      3.634850
  C      -7.545811     -5.297317      2.221661
  C      -9.001951     -4.821616      1.960741
  C      -9.039767     -4.447790      0.473561
  C      -7.666872     -3.806165      0.247329
  C      -6.714587     -4.711732      1.044018
  C      -7.069130     -3.407415      3.858336
  C      -1.932009     -9.906040     10.478207
  C      -2.487496     -8.641604      9.825568
  C      -2.316181     -8.669815      8.296095
  N      -2.811540     -7.528007      7.539973
  C      -4.274087     -7.355136      7.560093
  C      -4.682838     -6.073307      8.277981
  C      -4.069474     -4.849136      7.585154
  C      -2.642138     -5.099149      7.006522
  C      -1.752644     -3.837352      7.240932
  C      -1.652938     -3.314583      8.712201
  C      -0.152765     -3.095706      8.992876
  C       0.462613     -2.904375      7.602281
  C      -0.287449     -3.938509      6.758475
  C      -2.071417     -6.298202      7.797554
  H      -1.568802      0.150934     -3.982384
  H      -2.900743     -1.007690     -4.182794
  H      -1.291118     -1.581234     -3.701699
  H      -3.108022      0.238539     -1.992848
  H      -1.504318     -0.326094     -1.515091
  H      -3.905822     -2.145870     -2.136472
  H      -2.297233     -2.709371     -1.656318
  H      -4.270419      0.091721      0.043981
  H      -5.353599     -1.183399     -0.578522
  H      -5.858215     -0.510885      1.811853
  H      -5.475044     -2.233348      1.632802
  H      -3.541254     -0.060133      2.575026
  H      -4.277851     -1.302157      3.599752
  H      -1.950533     -2.005124      4.222588
  H      -0.749764      0.088495      2.336460
  H      -1.710313      0.379515      3.803286
  H       0.953870      0.348844      4.123990
  H       0.002779     -0.690007      5.203829
  H       1.590771     -1.522530      2.737473
  H       1.488872     -2.349355      4.294487
  H      -0.392291     -3.588410      3.496479
  H      -0.142851     -2.829820      1.927752
  H      -1.478374     -2.269625      0.457906
  H      -1.997591     -0.627649      0.829015
  H      -9.301557      0.988238      5.250448
  H     -10.075279      0.590558      3.702122
  H     -11.052495      0.698090      5.182654
  H      -9.906791     -1.309014      6.125295
  H     -10.633835     -1.718868      4.567440
  H      -7.678837     -1.007972      5.027030
  H      -8.420469     -1.296125      3.438180
  H      -9.241845     -3.437404      6.395248
  H      -7.597693     -2.800011      6.609305
  H      -6.601830     -4.895185      6.295010
  H      -8.170957     -5.462043      6.871196
  H      -7.560920     -6.685182      4.802973
  H      -8.905388     -5.602307      4.419788
  H      -7.544292     -6.394961      2.138549
  H      -9.743464     -5.588721      2.225334
  H      -9.224167     -3.935411      2.574236
  H      -9.133501     -5.354132     -0.148894
  H      -9.880718     -3.785089      0.220280
  H      -7.665616     -2.787103      0.669987
  H      -7.389218     -3.718544     -0.813259
  H      -5.821107     -4.188120      1.409272
  H      -6.353837     -5.527240      0.398216
  H      -6.143926     -3.075370      4.366125
  H      -7.087330     -2.889744      2.890096
  H      -2.441743    -10.805069     10.097651
  H      -2.055839     -9.889281     11.570507
  H      -0.857686    -10.021667     10.265739
  H      -3.556879     -8.533938     10.072486
  H      -1.979104     -7.756558     10.240464
  H      -1.240534     -8.779727      8.064844
  H      -2.810309     -9.576408      7.904129
  H      -4.733561     -8.232797      8.040647
  H      -4.652758     -7.313652      6.522396
  H      -4.355765     -6.127020      9.329579
  H      -5.780434     -5.986067      8.295068
  H      -4.704965     -4.546262      6.744460
  H      -4.054133     -4.004139      8.288032
  H      -2.230347     -3.059196      6.627986
  H      -2.099811     -4.008457      9.437763
  H      -2.203627     -2.366620      8.811806
  H       0.037778     -2.256266      9.677078
  H       0.277165     -3.998933      9.456886
  H       1.554625     -3.035804      7.585008
  H       0.245754     -1.888309      7.230473
  H       0.129018     -4.937676      6.962968
  H      -0.193502     -3.762913      5.679056
  H      -2.080708     -6.002098      8.867270
  H      -1.013549     -6.484280      7.556820
  N      -4.048294     -2.874550      5.172056
  N      -4.560347     -1.939604      5.977001
  H      -3.909210     -1.573240      6.676204
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.904398348331
  N      -3.139498     -3.479239      2.472597
  C      -2.851925     -4.403071      1.369108
  C      -2.231137     -5.681931      1.893671
  N      -3.072552     -6.236598      2.970844
  C      -4.260121     -6.964064      2.471841
  C      -5.357379     -6.789764      3.507634
  N      -5.570002     -5.355589      3.740991
  Mo     -3.868111     -4.348085      4.137146
  N      -2.755730     -5.372378      5.542237
  C      -1.680901     -6.177343      4.957628
  C      -2.287401     -7.074150      3.903216
  H      -1.192928     -6.818222      5.702009
  H      -0.880187     -5.557848      4.512265
  H      -2.967887     -7.778390      4.399045
  H      -1.527440     -7.653375      3.351423
  H      -6.269465     -7.293756      3.163239
  H      -5.061398     -7.291868      4.447463
  H      -4.578552     -6.511637      1.524464
  H      -4.014990     -8.024691      2.287751
  H      -2.151095     -3.981225      0.639598
  H      -3.771631     -4.625434      0.798863
  H      -1.248054     -5.450715      2.328283
  H      -2.089148     -6.423028      1.086161
  C      -1.924397     -0.889601     -3.554457
  C      -2.337980     -0.683941     -2.099399
  C      -2.948952     -1.963702     -1.507090
  N      -3.396054     -1.913684     -0.118941
  C      -4.540917     -1.043215      0.124859
  C      -5.067545     -1.262521      1.537887
  C      -3.961123     -1.104129      2.576597
  C      -2.757437     -2.033951      2.294821
  C      -1.594884     -1.724040      3.281293
  C      -1.071808     -0.280346      3.381949
  C       0.194190     -0.449844      4.226517
  C       0.854620     -1.718400      3.651872
  C      -0.310847     -2.568395      3.081829
  C      -2.329110     -1.698436      0.846865
  C     -10.066742      0.404365      4.759505
  C      -9.801989     -1.070360      5.055756
  C      -8.460630     -1.525321      4.484995
  N      -8.216160     -2.958954      4.612738
  C      -8.140015     -3.411450      6.002814
  C      -7.606670     -4.849285      6.087624
  C      -7.828910     -5.584120      4.771320
  C      -6.994571     -4.920897      3.646906
  C      -7.590849     -5.305695      2.254592
  C      -9.043679     -4.808664      2.024413
  C      -9.112885     -4.459395      0.532646
  C      -7.734653     -3.849254      0.256939
  C      -6.779807     -4.760045      1.043213
  C      -7.058786     -3.385397      3.834083
  C      -1.885078     -9.980424     10.325678
  C      -2.455662     -8.699268      9.722546
  C      -2.293215     -8.677930      8.192820
  N      -2.806859     -7.512546      7.483860
  C      -4.271838     -7.353233      7.513098
  C      -4.684476     -6.083030      8.248237
  C      -4.079137     -4.846141      7.570281
  C      -2.644177     -5.077320      6.998789
  C      -1.755687     -3.815881      7.242749
  C      -1.666238     -3.312178      8.719562
  C      -0.168333     -3.093404      9.009511
  C       0.453647     -2.881550      7.624970
  C      -0.287429     -3.907799      6.764825
  C      -2.068279     -6.286765      7.762233
  H      -1.484210      0.021692     -3.982024
  H      -2.788819     -1.167238     -4.177011
  H      -1.179232     -1.695075     -3.645308
  H      -3.065836      0.140238     -2.031457
  H      -1.462147     -0.380062     -1.502925
  H      -3.815780     -2.263231     -2.120956
  H      -2.208147     -2.779742     -1.588804
  H      -4.274447      0.029908     -0.003087
  H      -5.316500     -1.276820     -0.621215
  H      -5.885317     -0.555171      1.742169
  H      -5.487288     -2.275781      1.604640
  H      -3.594430     -0.065848      2.553862
  H      -4.345936     -1.285089      3.584201
  H      -1.999802     -1.973793      4.276509
  H      -0.805572      0.118186      2.389065
  H      -1.798306      0.408605      3.833740
  H       0.856719      0.426269      4.204596
  H      -0.094014     -0.618532      5.277213
  H       1.553991     -1.444963      2.848149
  H       1.438799     -2.259232      4.409635
  H      -0.401104     -3.539787      3.587017
  H      -0.139534     -2.786793      2.017800
  H      -1.447622     -2.272111      0.528445
  H      -2.009278     -0.637772      0.867094
  H      -9.278203      1.043198      5.185905
  H     -10.097528      0.593073      3.675468
  H     -11.025960      0.730667      5.183823
  H      -9.826576     -1.233779      6.144375
  H     -10.600185     -1.696141      4.623867
  H      -7.641458     -0.942604      4.965630
  H      -8.429883     -1.279888      3.410005
  H      -9.146639     -3.351734      6.442560
  H      -7.490313     -2.728761      6.597257
  H      -6.527161     -4.836304      6.295688
  H      -8.084592     -5.375762      6.925553
  H      -7.554036     -6.644509      4.862662
  H      -8.893591     -5.550227      4.499996
  H      -7.611406     -6.404604      2.197914
  H      -9.790304     -5.557488      2.322240
  H      -9.235554     -3.907572      2.627270
  H      -9.242052     -5.373765     -0.070276
  H      -9.946483     -3.784711      0.291295
  H      -7.699790     -2.822952      0.660938
  H      -7.484993     -3.786856     -0.811807
  H      -5.866170     -4.247038      1.371785
  H      -6.454877     -5.595096      0.403539
  H      -6.116353     -3.041502      4.299434
  H      -7.115623     -2.891436      2.855352
  H      -2.390057    -10.869929      9.918590
  H      -2.002871    -10.000160     11.417782
  H      -0.811375    -10.079143     10.103663
  H      -3.523971     -8.608844      9.980067
  H      -1.950287     -7.824864     10.162984
  H      -1.219231     -8.768841      7.949984
  H      -2.784091     -9.572492      7.772936
  H      -4.719883     -8.240595      7.983226
  H      -4.655059     -7.306908      6.477893
  H      -4.356811     -6.147269      9.298117
  H      -5.781412     -6.001744      8.267289
  H      -4.719677     -4.539945      6.734820
  H      -4.073564     -4.007986      8.278758
  H      -2.232460     -3.029843      6.640845
  H      -2.116504     -4.014053      9.434656
  H      -2.220034     -2.367416      8.824197
  H       0.014757     -2.262480      9.704365
  H       0.262080     -4.000354      9.464726
  H       1.545183     -3.009666      7.611321
  H       0.235361     -1.861980      7.264648
  H       0.131727     -4.907356      6.960805
  H      -0.187284     -3.718264      5.688177
  H      -2.080715     -6.012096      8.834913
  H      -1.009932     -6.465279      7.520629
  N      -4.145562     -2.885841      5.157448
  N      -4.633305     -1.997269      5.923496
  H      -3.905501     -1.522286      6.486244
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.910083146270
  N      -3.135206     -3.504138      2.539895
  C      -2.884892     -4.412460      1.411278
  C      -2.267835     -5.701178      1.905265
  N      -3.100385     -6.251910      2.990690
  C      -4.301287     -6.963960      2.500925
  C      -5.389763     -6.772940      3.540971
  N      -5.590146     -5.336178      3.769476
  Mo     -3.870447     -4.375901      4.183183
  N      -2.715662     -5.371443      5.537865
  C      -1.659746     -6.195311      4.931333
  C      -2.304643     -7.097432      3.905773
  H      -1.154458     -6.825711      5.669449
  H      -0.874576     -5.578517      4.460846
  H      -2.980036     -7.790890      4.423096
  H      -1.564340     -7.687149      3.340265
  H      -6.312783     -7.259092      3.200967
  H      -5.101026     -7.276346      4.481793
  H      -4.620431     -6.510180      1.554407
  H      -4.072548     -8.027522      2.319398
  H      -2.193943     -3.985033      0.678494
  H      -3.819771     -4.610670      0.859532
  H      -1.274157     -5.485162      2.322898
  H      -2.151509     -6.435526      1.089065
  C      -1.998883     -0.831066     -3.478576
  C      -2.388470     -0.640660     -2.014679
  C      -3.000391     -1.923301     -1.430855
  N      -3.424973     -1.879286     -0.035495
  C      -4.561266     -1.008720      0.237235
  C      -5.068004     -1.248353      1.653378
  C      -3.945679     -1.114213      2.678701
  C      -2.752654     -2.050519      2.372490
  C      -1.564537     -1.756510      3.330737
  C      -1.046380     -0.310769      3.430402
  C       0.250363     -0.482058      4.225595
  C       0.896289     -1.739744      3.612319
  C      -0.283613     -2.590348      3.072826
  C      -2.346733     -1.695458      0.919350
  C     -10.264759      0.342433      4.590567
  C      -9.947154     -1.114262      4.921623
  C      -8.576620     -1.521780      4.385236
  N      -8.276089     -2.942208      4.548901
  C      -8.236284     -3.382621      5.944959
  C      -7.691925     -4.812288      6.057708
  C      -7.873036     -5.559840      4.744176
  C      -7.015632     -4.900046      3.638259
  C      -7.565965     -5.309343      2.234622
  C      -9.014813     -4.825027      1.960338
  C      -9.044405     -4.489024      0.464029
  C      -7.661799     -3.875977      0.218311
  C      -6.724240     -4.774153      1.039610
  C      -7.110145     -3.363433      3.787217
  C      -1.908447     -9.975695     10.328792
  C      -2.445619     -8.674534      9.737585
  C      -2.331598     -8.668008      8.204102
  N      -2.823349     -7.481773      7.513053
  C      -4.279639     -7.268210      7.581740
  C      -4.615821     -5.974599      8.309984
  C      -3.980573     -4.774421      7.596270
  C      -2.569174     -5.063720      6.999754
  C      -1.634718     -3.833562      7.213460
  C      -1.514285     -3.326595      8.686878
  C      -0.007034     -3.163968      8.963044
  C       0.610215     -2.981821      7.572695
  C      -0.175739     -3.983675      6.722940
  C      -2.029342     -6.286723      7.763653
  H      -1.559185      0.083451     -3.899348
  H      -2.874666     -1.093546     -4.091361
  H      -1.260459     -1.639665     -3.591694
  H      -3.109406      0.187295     -1.924853
  H      -1.501568     -0.352340     -1.427032
  H      -3.879017     -2.210404     -2.032867
  H      -2.267008     -2.743766     -1.529888
  H      -4.288499      0.063202      0.121136
  H      -5.347708     -1.226660     -0.501416
  H      -5.873731     -0.534977      1.879402
  H      -5.500129     -2.257435      1.707937
  H      -3.565659     -0.080833      2.660020
  H      -4.323266     -1.288970      3.689360
  H      -1.931661     -2.022521      4.336693
  H      -0.817642      0.099541      2.433435
  H      -1.759831      0.369095      3.915296
  H       0.905617      0.398525      4.187756
  H       0.002531     -0.661526      5.284180
  H       1.564301     -1.453006      2.787301
  H       1.510496     -2.285950      4.341528
  H      -0.347959     -3.570438      3.564115
  H      -0.150709     -2.790601      2.000191
  H      -1.472635     -2.266186      0.578072
  H      -2.021287     -0.637184      0.958567
  H      -9.511999      1.021202      5.019692
  H     -10.282419      0.509059      3.502745
  H     -11.244636      0.635946      4.990273
  H      -9.985830     -1.257344      6.012485
  H     -10.710688     -1.779927      4.487090
  H      -7.792484     -0.901901      4.871174
  H      -8.536988     -1.299672      3.306482
  H      -9.258019     -3.334532      6.349225
  H      -7.613232     -2.686628      6.546272
  H      -6.619335     -4.787332      6.294610
  H      -8.187765     -5.335562      6.886613
  H      -7.594954     -6.618113      4.850197
  H      -8.929794     -5.534660      4.442406
  H      -7.577300     -6.408985      2.194553
  H      -9.763466     -5.576987      2.243834
  H      -9.232797     -3.920865      2.549755
  H      -9.153847     -5.409340     -0.133007
  H      -9.873908     -3.820333      0.194779
  H      -7.639554     -2.844914      0.611431
  H      -7.384586     -3.825295     -0.843947
  H      -5.822546     -4.250837      1.384844
  H      -6.378673     -5.615421      0.419437
  H      -6.185133     -2.987311      4.252491
  H      -7.169761     -2.893634      2.797392
  H      -2.462441    -10.845561      9.944245
  H      -1.992652     -9.983590     11.424040
  H      -0.847287    -10.119224     10.074269
  H      -3.500159     -8.538342     10.028687
  H      -1.889772     -7.819741     10.155087
  H      -1.271306     -8.801169      7.925396
  H      -2.873878     -9.540708      7.803053
  H      -4.746062     -8.132016      8.076291
  H      -4.693103     -7.221680      6.557644
  H      -4.261419     -6.036926      9.350795
  H      -5.706933     -5.846139      8.358342
  H      -4.633469     -4.458659      6.775631
  H      -3.927075     -3.922413      8.285533
  H      -2.090140     -3.032123      6.613390
  H      -1.985475     -4.005988      9.409688
  H      -2.031530     -2.361477      8.788293
  H       0.211948     -2.336851      9.651569
  H       0.393000     -4.083656      9.419868
  H       1.695457     -3.152104      7.549952
  H       0.428326     -1.956380      7.210789
  H       0.207266     -4.996515      6.923386
  H      -0.076320     -3.804201      5.645080
  H      -2.014274     -6.001694      8.833506
  H      -0.983295     -6.511174      7.511439
  N      -4.202947     -2.917743      5.196704
  N      -4.618728     -2.038410      5.925870
  H      -3.839321     -1.466088      6.317476
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.912555642770
  N      -3.112592     -3.543217      2.517542
  C      -2.853958     -4.461687      1.396788
  C      -2.252071     -5.748995      1.908693
  N      -3.100744     -6.277492      2.994292
  C      -4.303674     -6.988808      2.504145
  C      -5.404397     -6.767162      3.526108
  N      -5.598637     -5.322582      3.725607
  Mo     -3.873520     -4.390034      4.152246
  N      -2.722639     -5.340143      5.514802
  C      -1.665598     -6.187023      4.939279
  C      -2.315393     -7.108771      3.932585
  H      -1.169749     -6.798759      5.699643
  H      -0.876632     -5.582755      4.459981
  H      -2.998670     -7.784404      4.463115
  H      -1.576904     -7.717744      3.384789
  H      -6.327939     -7.250552      3.184667
  H      -5.134095     -7.255463      4.480237
  H      -4.605906     -6.552289      1.544456
  H      -4.082729     -8.058082      2.348029
  H      -2.151699     -4.040338      0.671126
  H      -3.783163     -4.655870      0.835580
  H      -1.260075     -5.536365      2.331111
  H      -2.136394     -6.495016      1.103102
  C      -1.785214     -1.008054     -3.526854
  C      -2.244347     -0.786218     -2.087411
  C      -2.844296     -2.068227     -1.489927
  N      -3.329909     -1.990594     -0.116450
  C      -4.504500     -1.152039      0.080766
  C      -5.065610     -1.371807      1.479308
  C      -3.992553     -1.171295      2.545730
  C      -2.762716     -2.082822      2.324777
  C      -1.629192     -1.740733      3.330534
  C      -1.154121     -0.279799      3.432565
  C       0.107980     -0.404903      4.290143
  C       0.814269     -1.653247      3.726892
  C      -0.316327     -2.543447      3.146252
  C      -2.302175     -1.754148      0.879391
  C     -10.078899      0.435833      4.779797
  C      -9.780584     -1.030084      5.088416
  C      -8.439150     -1.460862      4.499115
  N      -8.162572     -2.888368      4.638147
  C      -8.076926     -3.354340      6.023878
  C      -7.571799     -4.801839      6.091055
  C      -7.842002     -5.525552      4.779084
  C      -7.021910     -4.873539      3.642003
  C      -7.635696     -5.252245      2.253570
  C      -9.097618     -4.766720      2.058940
  C      -9.197733     -4.386142      0.576167
  C      -7.829276     -3.762404      0.284216
  C      -6.853013     -4.680225      1.035829
  C      -7.063146     -3.338380      3.805149
  C      -1.721696    -10.044589     10.154291
  C      -2.331399     -8.755510      9.607652
  C      -2.204543     -8.680815      8.077060
  N      -2.763241     -7.498635      7.430543
  C      -4.230722     -7.378653      7.487812
  C      -4.652299     -6.125432      8.239902
  C      -4.084157     -4.876063      7.555883
  C      -2.641363     -5.059841      6.992031
  C      -1.795076     -3.778032      7.254942
  C      -1.741231     -3.302198      8.743765
  C      -0.254606     -3.048844      9.060343
  C       0.380192     -2.790555      7.690392
  C      -0.318474     -3.820028      6.797826
  C      -2.047183     -6.268873      7.735595
  H      -1.354428     -0.092931     -3.955843
  H      -2.625254     -1.314725     -4.168443
  H      -1.019017     -1.796456     -3.583159
  H      -2.992465      0.021582     -2.054580
  H      -1.393127     -0.454086     -1.470918
  H      -3.688007     -2.400209     -2.118191
  H      -2.084627     -2.869532     -1.529824
  H      -4.260927     -0.074701     -0.053084
  H      -5.249552     -1.415761     -0.685411
  H      -5.904840     -0.680922      1.652334
  H      -5.466593     -2.393121      1.541691
  H      -3.637345     -0.129459      2.503224
  H      -4.412431     -1.311269      3.543522
  H      -2.033098     -2.002639      4.324557
  H      -0.888774      0.121274      2.441294
  H      -1.907053      0.388238      3.872313
  H       0.740778      0.492622      4.268290
  H      -0.183730     -0.575113      5.339322
  H       1.512367     -1.360806      2.929177
  H       1.408010     -2.172383      4.491976
  H      -0.377199     -3.518046      3.648384
  H      -0.127964     -2.754946      2.084514
  H      -1.398499     -2.307571      0.592056
  H      -2.007880     -0.685851      0.906942
  H      -9.297304      1.095372      5.186653
  H     -10.132929      0.611791      3.694692
  H     -11.037417      0.745742      5.217335
  H      -9.782340     -1.181200      6.178761
  H     -10.573098     -1.676031      4.676880
  H      -7.624491     -0.864525      4.963802
  H      -8.430092     -1.229191      3.420970
  H      -9.080282     -3.284767      6.468491
  H      -7.410673     -2.685861      6.608824
  H      -6.486889     -4.815589      6.276296
  H      -8.043379     -5.320856      6.936654
  H      -7.588613     -6.592129      4.857785
  H      -8.911628     -5.466810      4.531479
  H      -7.646185     -6.349972      2.184573
  H      -9.829439     -5.530971      2.353364
  H      -9.295000     -3.882313      2.684199
  H      -9.333609     -5.288621     -0.042254
  H     -10.040044     -3.712056      0.366347
  H      -7.788270     -2.742507      0.704317
  H      -7.601955     -3.681900     -0.787994
  H      -5.938814     -4.161010      1.352379
  H      -6.534194     -5.502466      0.377205
  H      -6.099408     -2.993307      4.215413
  H      -7.168714     -2.858620      2.824790
  H      -2.219174    -10.930434      9.730967
  H      -1.814967    -10.099554     11.247625
  H      -0.651652    -10.114208      9.906289
  H      -3.394764     -8.694370      9.891607
  H      -1.831933     -7.885885     10.063928
  H      -1.136021     -8.736426      7.804187
  H      -2.689414     -9.567107      7.634469
  H      -4.646385     -8.281271      7.958268
  H      -4.639751     -7.334394      6.460898
  H      -4.306406     -6.187488      9.283687
  H      -5.749869     -6.063111      8.277282
  H      -4.743860     -4.599302      6.727713
  H      -4.107126     -4.028877      8.252927
  H      -2.289074     -2.989878      6.665552
  H      -2.183167     -4.028562      9.438494
  H      -2.323147     -2.375836      8.855149
  H      -0.106797     -2.226885      9.773748
  H       0.194986     -3.951656      9.504576
  H       1.474598     -2.889379      7.689375
  H       0.139279     -1.769960      7.349178
  H       0.124481     -4.810374      6.985530
  H      -0.204579     -3.608295      5.727586
  H      -2.076153     -6.014857      8.813650
  H      -0.983545     -6.425428      7.506975
  N      -4.252590     -2.912357      5.128704
  N      -4.633419     -1.992058      5.827788
  H      -3.864019     -1.323003      6.058884
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.914212280684
  N      -3.188737     -3.495691      2.554600
  C      -2.957654     -4.392924      1.409999
  C      -2.325119     -5.679887      1.885066
  N      -3.128858     -6.231331      2.995330
  C      -4.329799     -6.971556      2.543543
  C      -5.404361     -6.772307      3.597239
  N      -5.625469     -5.328156      3.787338
  Mo     -3.906142     -4.375915      4.188132
  N      -2.691795     -5.285954      5.500814
  C      -1.633491     -6.109997      4.895898
  C      -2.296121     -7.045425      3.909453
  H      -1.101806     -6.708432      5.643463
  H      -0.875159     -5.484516      4.393333
  H      -2.948389     -7.733247      4.462780
  H      -1.563234     -7.640879      3.338383
  H      -6.325240     -7.280707      3.285839
  H      -5.094753     -7.247393      4.546160
  H      -4.669729     -6.544794      1.591966
  H      -4.088903     -8.036404      2.383748
  H      -2.285211     -3.947771      0.668480
  H      -3.903495     -4.588959      0.877812
  H      -1.322000     -5.459382      2.274960
  H      -2.228602     -6.416391      1.067972
  C      -1.720769     -0.995246     -3.466510
  C      -2.191721     -0.755116     -2.033547
  C      -2.848507     -2.011879     -1.441574
  N      -3.349684     -1.912199     -0.075413
  C      -4.495532     -1.032598      0.105974
  C      -5.086075     -1.239482      1.494328
  C      -4.023159     -1.089534      2.578148
  C      -2.817975     -2.037589      2.373510
  C      -1.694134     -1.730338      3.399528
  C      -1.189348     -0.280377      3.525668
  C       0.059309     -0.439556      4.397329
  C       0.745362     -1.698547      3.833366
  C      -0.395874     -2.559138      3.228542
  C      -2.328515     -1.716635      0.934704
  C     -10.109620      0.456658      4.530386
  C      -9.789727     -0.980895      4.936925
  C      -8.453406     -1.439311      4.356648
  N      -8.158985     -2.850137      4.587977
  C      -8.056873     -3.230336      5.998007
  C      -7.555110     -4.673405      6.148812
  C      -7.850977     -5.479221      4.890443
  C      -7.052908     -4.901396      3.698146
  C      -7.688818     -5.380840      2.349225
  C      -9.127994     -4.848231      2.111949
  C      -9.215532     -4.592989      0.601175
  C      -7.817048     -4.071832      0.252597
  C      -6.887303     -4.970487      1.081448
  C      -7.090256     -3.360269      3.753065
  C      -1.736636    -10.119896     10.013086
  C      -2.320865     -8.799750      9.513860
  C      -2.234264     -8.688112      7.982556
  N      -2.776971     -7.473825      7.382667
  C      -4.238822     -7.317360      7.478400
  C      -4.611172     -6.061738      8.252284
  C      -4.022535     -4.822649      7.567455
  C      -2.589657     -5.032550      6.984145
  C      -1.704267     -3.781672      7.253230
  C      -1.610557     -3.332069      8.749737
  C      -0.110851     -3.141309      9.048597
  C       0.513557     -2.882186      7.674296
  C      -0.237315     -3.867258      6.773398
  C      -2.019717     -6.271897      7.696930
  H      -1.249606     -0.097378     -3.889921
  H      -2.562849     -1.270461     -4.119689
  H      -0.984260     -1.812185     -3.511599
  H      -2.909249      0.080430     -2.012007
  H      -1.337478     -0.454512     -1.405222
  H      -3.696008     -2.312574     -2.080766
  H      -2.120006     -2.842260     -1.469444
  H      -4.211697      0.037094     -0.017185
  H      -5.237398     -1.265593     -0.673586
  H      -5.899335     -0.515740      1.661723
  H      -5.530542     -2.241959      1.543059
  H      -3.630413     -0.060235      2.546760
  H      -4.467006     -1.214036      3.566615
  H      -2.118138     -1.994961      4.385566
  H      -0.902986      0.125040      2.542185
  H      -1.933922      0.399042      3.962600
  H       0.711452      0.444515      4.389431
  H      -0.248293     -0.609958      5.441832
  H       1.461595     -1.415496      3.048191
  H       1.316195     -2.237348      4.602473
  H      -0.484655     -3.536481      3.720943
  H      -0.195869     -2.766246      2.168343
  H      -1.440554     -2.299378      0.655890
  H      -1.996311     -0.659138      0.973829
  H      -9.329362      1.151423      4.876554
  H     -10.183452      0.554668      3.436651
  H     -11.064615      0.786782      4.961217
  H      -9.771898     -1.054308      6.035063
  H     -10.581335     -1.662421      4.585514
  H      -7.637198     -0.803486      4.765310
  H      -8.462533     -1.283799      3.264610
  H      -9.056043     -3.131598      6.446404
  H      -7.385235     -2.527481      6.535529
  H      -6.466763     -4.682733      6.317727
  H      -8.014922     -5.134345      7.033924
  H      -7.594382     -6.537847      5.033355
  H      -8.925658     -5.437858      4.661652
  H      -7.753945     -6.478112      2.385316
  H      -9.893154     -5.549763      2.471223
  H      -9.283606     -3.904629      2.657570
  H      -9.402601     -5.537576      0.064241
  H     -10.022200     -3.895807      0.333965
  H      -7.715306     -3.022479      0.579424
  H      -7.592627     -4.100177     -0.822981
  H      -5.941788     -4.479626      1.343860
  H      -6.623695     -5.867519      0.500871
  H      -6.107786     -2.992062      4.100300
  H      -7.231095     -2.950172      2.746485
  H      -2.272935    -10.979585      9.583135
  H      -1.801513    -10.198847     11.107183
  H      -0.676454    -10.215818      9.733352
  H      -3.373873     -8.713823      9.828339
  H      -1.783089     -7.957059      9.977035
  H      -1.175614     -8.765629      7.677777
  H      -2.755863     -9.548601      7.530507
  H      -4.665718     -8.214341      7.950641
  H      -4.675011     -7.251767      6.463036
  H      -4.247448     -6.144026      9.288779
  H      -5.706061     -5.968047      8.311609
  H      -4.690661     -4.529647      6.750875
  H      -4.020389     -3.976912      8.266791
  H      -2.181791     -2.968031      6.686110
  H      -2.069672     -4.052481      9.439389
  H      -2.154712     -2.385985      8.884710
  H       0.078451     -2.338369      9.774107
  H       0.310227     -4.068476      9.470247
  H       1.603448     -3.023001      7.654483
  H       0.307534     -1.846570      7.356195
  H       0.170426     -4.877188      6.936099
  H      -0.131351     -3.640632      5.705342
  H      -2.021947     -6.035014      8.779849
  H      -0.964791     -6.457443      7.447589
  N      -4.312931     -2.911160      5.183928
  N      -4.666098     -1.951766      5.901484
  H      -3.941210     -1.207208      5.996974
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.915146345746
  N      -3.103591     -3.530052      2.571189
  C      -2.897865     -4.428859      1.421775
  C      -2.300065     -5.733315      1.895950
  N      -3.123571     -6.266819      3.000555
  C      -4.332940     -6.981650      2.533749
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  N      -5.608284     -5.312946      3.764647
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  N      -2.679848     -5.328558      5.510458
  C      -1.640164     -6.179533      4.910617
  C      -2.319869     -7.100578      3.923101
  H      -1.125722     -6.789290      5.659609
  H      -0.865678     -5.572751      4.409491
  H      -2.994313     -7.766548      4.476388
  H      -1.600829     -7.718679      3.358312
  H      -6.344690     -7.247952      3.243683
  H      -5.133854     -7.249132      4.521918
  H      -4.651079     -6.547655      1.577656
  H      -4.111187     -8.051080      2.376554
  H      -2.214858     -4.000435      0.681853
  H      -3.848990     -4.600386      0.889631
  H      -1.293334     -5.539990      2.290877
  H      -2.218834     -6.470232      1.077711
  C      -1.827717     -0.935922     -3.467271
  C      -2.271639     -0.721164     -2.021780
  C      -2.889925     -1.996739     -1.428372
  N      -3.360655     -1.923370     -0.049925
  C      -4.517378     -1.068820      0.169213
  C      -5.070433     -1.308327      1.567673
  C      -3.986074     -1.149203      2.628255
  C      -2.764288     -2.064233      2.384610
  C      -1.618271     -1.733039      3.377519
  C      -1.225573     -0.257711      3.584324
  C       0.083386     -0.369285      4.371208
  C       0.834918     -1.516811      3.671249
  C      -0.267612     -2.430689      3.073531
  C      -2.318413     -1.720007      0.937163
  C     -10.206077      0.410982      4.516290
  C      -9.852500     -1.022436      4.909132
  C      -8.495562     -1.436588      4.343700
  N      -8.170319     -2.842954      4.558034
  C      -8.113482     -3.252421      5.962011
  C      -7.608003     -4.693614      6.100001
  C      -7.861192     -5.475853      4.818271
  C      -7.033516     -4.875116      3.657348
  C      -7.644474     -5.339974      2.293651
  C      -9.100328     -4.850056      2.063361
  C      -9.190970     -4.556142      0.559738
  C      -7.809714     -3.981181      0.229873
  C      -6.852214     -4.867766      1.041132
  C      -7.086001     -3.333349      3.728794
  C      -1.800717    -10.107848     10.128512
  C      -2.351360     -8.780657      9.610461
  C      -2.302647     -8.708005      8.075310
  N      -2.826062     -7.492726      7.460716
  C      -4.279430     -7.295918      7.588399
  C      -4.603834     -5.999470      8.317331
  C      -3.993307     -4.802718      7.577259
  C      -2.570535     -5.065338      6.994509
  C      -1.652885     -3.835850      7.242005
  C      -1.562849     -3.343235      8.725352
  C      -0.061681     -3.181869      9.034767
  C       0.584410     -2.988092      7.659302
  C      -0.183747     -3.985013      6.787433
  C      -2.032063     -6.304908      7.734249
  H      -1.383642     -0.024565     -3.891042
  H      -2.678500     -1.220856     -4.104853
  H      -1.076631     -1.737745     -3.537463
  H      -3.005166      0.099436     -1.975281
  H      -1.409776     -0.409463     -1.409342
  H      -3.746062     -2.306795     -2.051613
  H      -2.146171     -2.812378     -1.483601
  H      -4.258409      0.008657      0.057212
  H      -5.272451     -1.304646     -0.596676
  H      -5.890723     -0.601442      1.763260
  H      -5.494879     -2.320747      1.615134
  H      -3.618481     -0.110304      2.602654
  H      -4.405372     -1.300494      3.626891
  H      -1.961483     -2.103559      4.360096
  H      -1.034519      0.238821      2.619223
  H      -1.994663      0.323308      4.111445
  H       0.657431      0.567094      4.396467
  H      -0.142038     -0.644203      5.415045
  H       1.469008     -1.114760      2.867564
  H       1.501328     -2.054892      4.359497
  H      -0.243385     -3.443009      3.496073
  H      -0.118518     -2.547626      1.991185
  H      -1.427951     -2.285434      0.630118
  H      -2.000023     -0.658071      0.978959
  H      -9.451316      1.122427      4.884397
  H     -10.264895      0.521636      3.422850
  H     -11.176788      0.708518      4.935542
  H      -9.848883     -1.110072      6.006424
  H     -10.619533     -1.720857      4.536839
  H      -7.703543     -0.784495      4.773448
  H      -8.496065     -1.266664      3.255044
  H      -9.129561     -3.171580      6.375512
  H      -7.469047     -2.556726      6.539729
  H      -6.528334     -4.698966      6.300537
  H      -8.090948     -5.173729      6.962370
  H      -7.602575     -6.536161      4.947493
  H      -8.929421     -5.437588      4.559866
  H      -7.671928     -6.439866      2.301393
  H      -9.842221     -5.587971      2.397765
  H      -9.291658     -3.928415      2.634630
  H      -9.346062     -5.491329     -0.003194
  H     -10.019170     -3.878603      0.308528
  H      -7.744786     -2.937013      0.580710
  H      -7.581100     -3.976595     -0.845175
  H      -5.925452     -4.349617      1.320449
  H      -6.554086     -5.739698      0.439330
  H      -6.104730     -2.959668      4.078855
  H      -7.226372     -2.915575      2.724512
  H      -2.378835    -10.958073      9.735391
  H      -1.837931    -10.157326     11.225564
  H      -0.752749    -10.249050      9.822893
  H      -3.392141     -8.649543      9.949318
  H      -1.772676     -7.946155     10.037824
  H      -1.255238     -8.824778      7.744515
  H      -2.860964     -9.563262      7.658292
  H      -4.714961     -8.160985      8.110081
  H      -4.741389     -7.264888      6.583352
  H      -4.225926     -6.052609      9.350665
  H      -5.694504     -5.872026      8.390052
  H      -4.659377     -4.527236      6.752532
  H      -3.967696     -3.928986      8.240846
  H      -2.096441     -3.025562      6.645098
  H      -2.048272     -4.029812      9.431632
  H      -2.082881     -2.379429      8.825287
  H       0.141501     -2.359320      9.734123
  H       0.329603     -4.104550      9.493492
  H       1.670316     -3.158396      7.656862
  H       0.408873     -1.959569      7.300569
  H       0.190883     -4.999571      6.996147
  H      -0.057213     -3.806465      5.713386
  H      -2.015301     -6.038541      8.810034
  H      -0.985477     -6.528153      7.481193
  N      -4.244542     -2.926808      5.188400
  N      -4.563135     -1.955110      5.904453
  H      -3.850482     -1.199429      5.920279
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.915145254541
  N      -3.143729     -3.567799      2.545152
  C      -2.959068     -4.472848      1.395755
  C      -2.369901     -5.781635      1.866180
  N      -3.184027     -6.299519      2.984089
  C      -4.402695     -7.009350      2.533051
  C      -5.476608     -6.777358      3.578103
  N      -5.651504     -5.326672      3.771182
  Mo     -3.900929     -4.424965      4.174827
  N      -2.683267     -5.338546      5.474404
  C      -1.663448     -6.201263      4.858078
  C      -2.371116     -7.131346      3.899804
  H      -1.132534     -6.804626      5.599150
  H      -0.900379     -5.603108      4.329589
  H      -3.040395     -7.781739      4.477459
  H      -1.671206     -7.764014      3.327379
  H      -6.411452     -7.256536      3.258791
  H      -5.191102     -7.267068      4.526165
  H      -4.726006     -6.577958      1.577247
  H      -4.188599     -8.080706      2.379329
  H      -2.281696     -4.054274      0.647182
  H      -3.917177     -4.639132      0.874078
  H      -1.354813     -5.599949      2.245703
  H      -2.310228     -6.523311      1.050688
  C      -1.494787     -0.877178     -3.397138
  C      -2.056743     -0.698470     -1.988381
  C      -2.667702     -2.004156     -1.456322
  N      -3.245077     -1.966561     -0.117958
  C      -4.449007     -1.162743      0.018481
  C      -5.095092     -1.447178      1.367070
  C      -4.101229     -1.234158      2.504276
  C      -2.829726     -2.098561      2.358632
  C      -1.781240     -1.721301      3.441281
  C      -1.404612     -0.238487      3.617768
  C      -0.180619     -0.311524      4.536059
  C       0.629909     -1.496668      3.978954
  C      -0.411223     -2.438660      3.319075
  C      -2.287039     -1.739653      0.947878
  C     -10.159157      0.457738      4.538164
  C      -9.822177     -0.979380      4.931200
  C      -8.462090     -1.403154      4.380270
  N      -8.154482     -2.814006      4.587996
  C      -8.119043     -3.239297      5.987527
  C      -7.639340     -4.688550      6.118947
  C      -7.904603     -5.461082      4.834977
  C      -7.071262     -4.872054      3.672254
  C      -7.693212     -5.320934      2.311052
  C      -9.165166     -4.863741      2.116375
  C      -9.290612     -4.541869      0.620910
  C      -7.932184     -3.922210      0.278703
  C      -6.934191     -4.792525      1.059283
  C      -7.097554     -3.328643      3.741722
  C      -1.676710    -10.087665     10.110132
  C      -2.233798     -8.758859      9.603842
  C      -2.258781     -8.702302      8.067832
  N      -2.803560     -7.489205      7.468605
  C      -4.247807     -7.286098      7.664378
  C      -4.532999     -5.967053      8.369713
  C      -3.950352     -4.794116      7.571692
  C      -2.545817     -5.070837      6.957030
  C      -1.622581     -3.838850      7.169212
  C      -1.454824     -3.361925      8.650416
  C       0.060506     -3.202352      8.881197
  C       0.631283     -2.985232      7.475759
  C      -0.180102     -3.970208      6.630445
  C      -1.996880     -6.302337      7.703582
  H      -1.055809      0.055851     -3.776604
  H      -2.282069     -1.186849     -4.101305
  H      -0.709442     -1.648478     -3.416680
  H      -2.823806      0.092309     -1.990730
  H      -1.257524     -0.360856     -1.308341
  H      -3.460250     -2.339499     -2.147063
  H      -1.889821     -2.789443     -1.462019
  H      -4.229852     -0.073432     -0.059492
  H      -5.132254     -1.418334     -0.806084
  H      -5.966641     -0.789857      1.503799
  H      -5.461821     -2.485050      1.377475
  H      -3.778087     -0.180268      2.497135
  H      -4.586644     -1.402632      3.471620
  H      -2.227103     -2.038622      4.399797
  H      -1.118255      0.213413      2.653413
  H      -2.220054      0.365585      4.038781
  H       0.394757      0.623820      4.568308
  H      -0.509951     -0.529211      5.566280
  H       1.346701     -1.139281      3.225302
  H       1.217489     -1.998864      4.759817
  H      -0.440619     -3.426448      3.796846
  H      -0.148296     -2.615679      2.267731
  H      -1.364707     -2.284959      0.707374
  H      -1.992713     -0.671165      1.014316
  H      -9.403495      1.161966      4.918102
  H     -10.202966      0.571985      3.444403
  H     -11.132685      0.761737      4.945882
  H      -9.831807     -1.069835      6.028223
  H     -10.590542     -1.670582      4.548113
  H      -7.670300     -0.761721      4.824345
  H      -8.447289     -1.225561      3.293227
  H      -9.139171     -3.146556      6.389305
  H      -7.472622     -2.560078      6.580642
  H      -6.562182     -4.713113      6.320170
  H      -8.131339     -5.163331      6.979083
  H      -7.659744     -6.525953      4.958891
  H      -8.972838     -5.408583      4.578871
  H      -7.690547     -6.421033      2.292131
  H      -9.881165     -5.628436      2.446852
  H      -9.371201     -3.960184      2.711036
  H      -9.430480     -5.469370      0.041598
  H     -10.141630     -3.882863      0.398426
  H      -7.893060     -2.881711      0.644488
  H      -7.722225     -3.893771     -0.799714
  H      -6.022352     -4.245247      1.337655
  H      -6.612061     -5.639871      0.434988
  H      -6.097574     -2.972437      4.060442
  H      -7.254850     -2.912695      2.738404
  H      -2.285571    -10.933779      9.756428
  H      -1.659693    -10.124273     11.208116
  H      -0.647413    -10.247764      9.754314
  H      -3.255413     -8.609398      9.990203
  H      -1.624474     -7.927363      9.992904
  H      -1.229692     -8.830668      7.687322
  H      -2.842909     -9.557364      7.687121
  H      -4.657497     -8.132778      8.235262
  H      -4.762075     -7.285685      6.684245
  H      -4.110953     -5.994537      9.386847
  H      -5.618547     -5.830739      8.486196
  H      -4.639622     -4.546508      6.757850
  H      -3.907886     -3.898685      8.204826
  H      -2.106015     -3.024625      6.609659
  H      -1.902944     -4.056416      9.373885
  H      -1.969048     -2.399628      8.787083
  H       0.299920     -2.390457      9.581532
  H       0.477388     -4.131298      9.303282
  H       1.715825     -3.152049      7.412263
  H       0.434123     -1.951879      7.141821
  H       0.211022     -4.985918      6.798159
  H      -0.115813     -3.771274      5.553932
  H      -1.952532     -6.017419      8.773935
  H      -0.958367     -6.535865      7.430902
  N      -4.244753     -2.945459      5.174493
  N      -4.528246     -1.986729      5.877851
  H      -3.837257     -1.219870      5.801225
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.915972067674
  N      -3.166856     -3.547799      2.521313
  C      -2.993130     -4.469692      1.385574
  C      -2.377904     -5.761082      1.871087
  N      -3.164548     -6.270130      3.013514
  C      -4.370026     -7.025019      2.596346
  C      -5.441215     -6.785935      3.643949
  N      -5.646385     -5.333454      3.787639
  Mo     -3.915636     -4.387346      4.165738
  N      -2.686457     -5.250836      5.485262
  C      -1.640866     -6.095623      4.887849
  C      -2.320795     -7.058507      3.940634
  H      -1.098196     -6.674141      5.641136
  H      -0.891372     -5.485156      4.353839
  H      -2.967947     -7.721335      4.529594
  H      -1.602294     -7.676862      3.375705
  H      -6.366257     -7.298422      3.350500
  H      -5.134787     -7.235298      4.605866
  H      -4.712566     -6.632790      1.630292
  H      -4.130271     -8.095071      2.474770
  H      -2.334402     -4.053799      0.617851
  H      -3.957988     -4.658486      0.884311
  H      -1.358512     -5.558250      2.228174
  H      -2.322004     -6.517464      1.069016
  C      -1.584688     -0.892789     -3.465491
  C      -2.090024     -0.701714     -2.037037
  C      -2.753859     -1.978730     -1.499145
  N      -3.285484     -1.925477     -0.142703
  C      -4.439748     -1.061264      0.039569
  C      -5.057297     -1.332324      1.403530
  C      -4.019483     -1.171695      2.508585
  C      -2.794640     -2.094888      2.321118
  C      -1.693955     -1.767556      3.366395
  C      -1.272265     -0.299512      3.560612
  C      -0.018993     -0.427153      4.431723
  C       0.738740     -1.620747      3.820175
  C      -0.350271     -2.519127      3.177371
  C      -2.280919     -1.766256      0.892449
  C     -10.033459      0.505464      4.527131
  C      -9.702823     -0.922666      4.956280
  C      -8.369166     -1.384732      4.371628
  N      -8.073938     -2.792406      4.611500
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  C      -7.517134     -4.629852      6.174705
  C      -7.854041     -5.439438      4.930914
  C      -7.069933     -4.897492      3.712937
  C      -7.743248     -5.392732      2.391320
  C      -9.190139     -4.862612      2.191474
  C      -9.325017     -4.619373      0.682052
  C      -7.938399     -4.107511      0.281128
  C      -6.980128     -4.991862      1.095835
  C      -7.076694     -3.353132      3.730055
  C      -1.608756    -10.166193      9.893418
  C      -2.208726     -8.835796      9.443651
  C      -2.192600     -8.694208      7.913106
  N      -2.777957     -7.475598      7.365860
  C      -4.236144     -7.352388      7.526072
  C      -4.604828     -6.080733      8.278122
  C      -4.058397     -4.849297      7.547094
  C      -2.617348     -5.030091      6.980826
  C      -1.765763     -3.764997      7.287349
  C      -1.739138     -3.313213      8.785957
  C      -0.256627     -3.088956      9.142031
  C       0.414267     -2.819156      7.791432
  C      -0.278588     -3.826293      6.869975
  C      -2.038674     -6.267245      7.692501
  H      -1.107817      0.019736     -3.849144
  H      -2.410140     -1.150356     -4.146610
  H      -0.843803     -1.705338     -3.519381
  H      -2.812414      0.129506     -2.005147
  H      -1.251847     -0.416492     -1.380297
  H      -3.584873     -2.262532     -2.167477
  H      -2.020366     -2.804718     -1.537911
  H      -4.167714      0.016693     -0.031119
  H      -5.160041     -1.269732     -0.766496
  H      -5.897868     -0.642325      1.574256
  H      -5.461867     -2.355146      1.416068
  H      -3.649088     -0.133448      2.495950
  H      -4.481518     -1.323632      3.488949
  H      -2.110267     -2.093530      4.334016
  H      -1.010269      0.167223      2.596183
  H      -2.055303      0.315570      4.025321
  H       0.582599      0.491571      4.464250
  H      -0.318187     -0.658475      5.467772
  H       1.437346     -1.265031      3.048881
  H       1.339515     -2.156274      4.568085
  H      -0.392375     -3.517812      3.631326
  H      -0.128700     -2.676770      2.114022
  H      -1.408320     -2.373618      0.618189
  H      -1.909801     -0.720958      0.950753
  H      -9.255048      1.210391      4.856481
  H     -10.114591      0.584082      3.432375
  H     -10.987485      0.837350      4.958466
  H      -9.674246     -0.976285      6.055325
  H     -10.493891     -1.614615      4.624084
  H      -7.553147     -0.742710      4.767988
  H      -8.387990     -1.239199      3.279202
  H      -8.987084     -3.061146      6.459166
  H      -7.308425     -2.490986      6.566272
  H      -6.430036     -4.663618      6.326539
  H      -7.973848     -5.069774      7.071994
  H      -7.612422     -6.502305      5.077272
  H      -8.932642     -5.383053      4.725162
  H      -7.806915     -6.489251      2.441850
  H      -9.942590     -5.564931      2.575073
  H      -9.333814     -3.916508      2.736661
  H      -9.534282     -5.567732      0.160312
  H     -10.137809     -3.921706      0.435591
  H      -7.828954     -3.051423      0.582241
  H      -7.749025     -4.155994     -0.800355
  H      -6.028968     -4.489911      1.323043
  H      -6.726333     -5.894651      0.519556
  H      -6.052984     -3.003089      3.979118
  H      -7.283473     -2.968708      2.723258
  H      -2.170488    -11.016047      9.476340
  H      -1.620107    -10.262958     10.987853
  H      -0.564174    -10.263285      9.560044
  H      -3.246588     -8.751072      9.805577
  H      -1.647907     -8.002186      9.896092
  H      -1.148320     -8.753309      7.558096
  H      -2.724130     -9.552373      7.467644
  H      -4.620630     -8.241320      8.048733
  H      -4.722930     -7.333352      6.531157
  H      -4.210706     -6.132319      9.305493
  H      -5.698590     -6.001495      8.367110
  H      -4.730115     -4.612773      6.715847
  H      -4.090479     -3.976362      8.211638
  H      -2.236141     -2.958532      6.704369
  H      -2.210149     -4.042699      9.458678
  H      -2.307802     -2.378728      8.897590
  H      -0.112970     -2.280657      9.872154
  H       0.168491     -4.005840      9.581881
  H       1.507195     -2.933593      7.814042
  H       0.194918     -1.790948      7.458306
  H       0.141974     -4.825680      7.061119
  H      -0.132190     -3.610145      5.805225
  H      -2.049780     -6.031148      8.775718
  H      -0.980557     -6.439514      7.452657
  N      -4.291588     -2.895999      5.136607
  N      -4.589028     -1.935946      5.814110
  H      -3.928922     -1.146344      5.691184
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.916006589970
  N      -3.182373     -3.519749      2.572415
  C      -3.019206     -4.415033      1.416847
  C      -2.393184     -5.713766      1.870854
  N      -3.170972     -6.251658      3.007581
  C      -4.373754     -7.007163      2.582944
  C      -5.442047     -6.798413      3.641263
  N      -5.653279     -5.349879      3.815203
  Mo     -3.926931     -4.397350      4.203069
  N      -2.682821     -5.277239      5.500504
  C      -1.637966     -6.101849      4.877662
  C      -2.319216     -7.052201      3.917853
  H      -1.081756     -6.689795      5.615630
  H      -0.898793     -5.475168      4.347687
  H      -2.960806     -7.726637      4.499803
  H      -1.601511     -7.658815      3.339049
  H      -6.364747     -7.310028      3.339500
  H      -5.128742     -7.266829      4.592046
  H      -4.725146     -6.597506      1.627390
  H      -4.126492     -8.072634      2.436979
  H      -2.372734     -3.975687      0.648154
  H      -3.990378     -4.598368      0.925189
  H      -1.373149     -5.512079      2.226129
  H      -2.337235     -6.452645      1.052376
  C      -1.574872     -1.003759     -3.427137
  C      -2.096359     -0.780406     -2.009191
  C      -2.755504     -2.048646     -1.444926
  N      -3.303034     -1.966479     -0.095656
  C      -4.464392     -1.103531      0.051861
  C      -5.095496     -1.335572      1.418003
  C      -4.070637     -1.143543      2.529751
  C      -2.836914     -2.062789      2.371380
  C      -1.739176     -1.715751      3.412725
  C      -1.384352     -0.236601      3.655545
  C      -0.108751     -0.335820      4.497484
  C       0.693404     -1.461445      3.818624
  C      -0.364724     -2.388710      3.165041
  C      -2.310313     -1.767426      0.943309
  C     -10.041882      0.504136      4.444221
  C      -9.738289     -0.931265      4.869675
  C      -8.380217     -1.392833      4.343015
  N      -8.102267     -2.804274      4.578718
  C      -8.100763     -3.212228      5.982204
  C      -7.635140     -4.663539      6.144445
  C      -7.905308     -5.464012      4.877454
  C      -7.070623     -4.904640      3.700539
  C      -7.702862     -5.374570      2.348175
  C      -9.165279     -4.891889      2.144663
  C      -9.290702     -4.619760      0.639727
  C      -7.921011     -4.041789      0.270135
  C      -6.937531     -4.903530      1.078742
  C      -7.062250     -3.359943      3.747393
  C      -1.671513    -10.194828      9.917373
  C      -2.229741     -8.843386      9.476680
  C      -2.256262     -8.710912      7.945060
  N      -2.809191     -7.473252      7.405312
  C      -4.257056     -7.290213      7.606362
  C      -4.559686     -5.992424      8.345118
  C      -3.983789     -4.795520      7.581124
  C      -2.561918     -5.040445      6.986130
  C      -1.643772     -3.812140      7.247120
  C      -1.567643     -3.320293      8.731880
  C      -0.069742     -3.154825      9.054687
  C       0.587802     -2.961813      7.684477
  C      -0.169143     -3.965125      6.810902
  C      -2.009307     -6.293095      7.691132
  H      -1.100893     -0.097750     -3.829498
  H      -2.391238     -1.285275     -4.109792
  H      -0.827433     -1.811703     -3.452640
  H      -2.825554      0.045552     -2.005930
  H      -1.267030     -0.471099     -1.352111
  H      -3.576742     -2.355748     -2.115108
  H      -2.015316     -2.869389     -1.455624
  H      -4.198043     -0.026153     -0.047697
  H      -5.175525     -1.339387     -0.755014
  H      -5.938325     -0.641738      1.560804
  H      -5.499231     -2.356738      1.457090
  H      -3.708838     -0.102637      2.498020
  H      -4.541339     -1.278432      3.506209
  H      -2.117287     -2.102717      4.373898
  H      -1.164313      0.278229      2.705965
  H      -2.186083      0.322307      4.157898
  H       0.446491      0.610272      4.558678
  H      -0.373247     -0.627173      5.528189
  H       1.352401     -1.038678      3.046197
  H       1.340551     -1.994446      4.528870
  H      -0.345890     -3.404447      3.580335
  H      -0.161528     -2.494544      2.090848
  H      -1.428998     -2.375953      0.695709
  H      -1.950534     -0.717779      0.976955
  H      -9.276846      1.200813      4.819332
  H     -10.070560      0.597348      3.347964
  H     -11.013815      0.835454      4.834216
  H      -9.762557     -0.999441      5.968041
  H     -10.515444     -1.614885      4.490825
  H      -7.580953     -0.758187      4.785142
  H      -8.346836     -1.233375      3.252740
  H      -9.128313     -3.104047      6.360624
  H      -7.463351     -2.529774      6.582617
  H      -6.556282     -4.692728      6.350567
  H      -8.133476     -5.114144      7.014005
  H      -7.661134     -6.525477      5.025964
  H      -8.973786     -5.416250      4.622765
  H      -7.727897     -6.473858      2.358205
  H      -9.896768     -5.628646      2.503668
  H      -9.346569     -3.963176      2.708460
  H      -9.453794     -5.563817      0.094118
  H     -10.128426     -3.950607      0.397646
  H      -7.859870     -2.989194      0.595467
  H      -7.715100     -4.058047     -0.809346
  H      -6.014935     -4.367674      1.337523
  H      -6.632991     -5.777379      0.482994
  H      -6.046934     -3.030000      4.063182
  H      -7.201566     -2.951676      2.738617
  H      -2.281202    -11.022975      9.524649
  H      -1.651567    -10.284673     11.012321
  H      -0.643150    -10.337621      9.551524
  H      -3.251362     -8.714000      9.870471
  H      -1.621420     -8.031081      9.905868
  H      -1.226625     -8.814393      7.558663
  H      -2.834521     -9.550179      7.522267
  H      -4.661067     -8.154257      8.155714
  H      -4.769939     -7.270826      6.624832
  H      -4.144872     -6.042226      9.364247
  H      -5.647727     -5.869670      8.456890
  H      -4.664499     -4.553070      6.757935
  H      -3.972473     -3.909532      8.228719
  H      -2.079211     -2.998853      6.647951
  H      -2.058053     -4.008076      9.433755
  H      -2.090518     -2.357550      8.827336
  H       0.125377     -2.330969      9.754914
  H       0.320024     -4.076088      9.517585
  H       1.674535     -3.126855      7.692211
  H       0.409794     -1.936076      7.319195
  H       0.202243     -4.977924      7.033001
  H      -0.029148     -3.796359      5.736827
  H      -1.967357     -6.044932      8.770675
  H      -0.968982     -6.512231      7.410887
  N      -4.304068     -2.928671      5.212449
  N      -4.616589     -1.958533      5.940352
  H      -3.968934     -1.148186      5.858947
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.917788886059
  N      -3.143983     -3.562042      2.545062
  C      -2.995128     -4.470774      1.395570
  C      -2.393132     -5.777419      1.859226
  N      -3.181868     -6.291347      2.999249
  C      -4.393117     -7.034148      2.576190
  C      -5.463942     -6.798705      3.625829
  N      -5.652157     -5.346213      3.786343
  Mo     -3.913303     -4.415509      4.175517
  N      -2.682539     -5.295695      5.482059
  C      -1.648888     -6.139731      4.865751
  C      -2.342911     -7.093888      3.919323
  H      -1.096566     -6.724617      5.607524
  H      -0.904968     -5.527627      4.325872
  H      -2.993696     -7.751042      4.510861
  H      -1.634346     -7.717809      3.347947
  H      -6.394284     -7.297016      3.322537
  H      -5.164959     -7.264286      4.582106
  H      -4.733558     -6.629051      1.614587
  H      -4.160165     -8.104293      2.442344
  H      -2.343152     -4.051533      0.623792
  H      -3.968656     -4.643139      0.904918
  H      -1.369130     -5.592997      2.212705
  H      -2.351553     -6.523851      1.046968
  C      -1.499065     -0.817854     -3.394818
  C      -2.056299     -0.660677     -1.981647
  C      -2.676467     -1.970701     -1.471438
  N      -3.252962     -1.954492     -0.131821
  C      -4.449412     -1.141887      0.018291
  C      -5.094409     -1.442256      1.363894
  C      -4.096923     -1.227402      2.495898
  C      -2.828055     -2.097673      2.346095
  C      -1.771566     -1.717387      3.419620
  C      -1.438166     -0.230140      3.637265
  C      -0.204534     -0.296910      4.542624
  C       0.635967     -1.437044      3.938069
  C      -0.383136     -2.389212      3.258882
  C      -2.285559     -1.758328      0.932753
  C     -10.025804      0.527987      4.421553
  C      -9.695666     -0.894085      4.870906
  C      -8.352111     -1.357166      4.309404
  N      -8.054887     -2.760260      4.570601
  C      -8.005064     -3.135720      5.982749
  C      -7.535347     -4.582255      6.164488
  C      -7.861824     -5.412939      4.932038
  C      -7.069415     -4.892089      3.709992
  C      -7.750338     -5.403547      2.400159
  C      -9.200762     -4.880400      2.211766
  C      -9.356843     -4.671516      0.699694
  C      -7.979265     -4.157205      0.270513
  C      -7.003344     -5.014754      1.092364
  C      -7.064790     -3.345774      3.701698
  C      -1.661605    -10.193622      9.927272
  C      -2.218959     -8.842451      9.485004
  C      -2.268608     -8.720536      7.953308
  N      -2.825502     -7.484346      7.414665
  C      -4.269847     -7.299151      7.635068
  C      -4.560364     -5.988028      8.353627
  C      -3.993509     -4.807593      7.559208
  C      -2.570441     -5.056674      6.969273
  C      -1.658624     -3.823157      7.228501
  C      -1.554679     -3.356475      8.719156
  C      -0.051752     -3.179025      9.010761
  C       0.572722     -2.953414      7.629788
  C      -0.193232     -3.947417      6.753223
  C      -2.022828     -6.303750      7.689746
  H      -1.052715      0.117984     -3.758546
  H      -2.290406     -1.108095     -4.102808
  H      -0.720582     -1.595574     -3.430247
  H      -2.817083      0.136209     -1.967418
  H      -1.252447     -0.340801     -1.298458
  H      -3.471505     -2.287232     -2.168330
  H      -1.904456     -2.761627     -1.493169
  H      -4.225532     -0.052061     -0.042254
  H      -5.135403     -1.380144     -0.809287
  H      -5.972406     -0.794587      1.508963
  H      -5.446833     -2.484462      1.370068
  H      -3.775699     -0.172895      2.486196
  H      -4.578680     -1.398781      3.464117
  H      -2.190751     -2.076426      4.374415
  H      -1.176200      0.260256      2.684950
  H      -2.266798      0.336219      4.084674
  H       0.342317      0.654100      4.603131
  H      -0.517921     -0.559851      5.567091
  H       1.330986     -1.032554      3.187818
  H       1.249166     -1.945305      4.695099
  H      -0.380922     -3.392471      3.704313
  H      -0.124209     -2.524400      2.200594
  H      -1.387580     -2.342276      0.687274
  H      -1.946746     -0.702600      0.996594
  H      -9.254752      1.239606      4.753861
  H     -10.091914      0.594224      3.324966
  H     -10.986940      0.860934      4.836003
  H      -9.681876     -0.935853      5.970798
  H     -10.479238     -1.592771      4.535110
  H      -7.544834     -0.705609      4.708524
  H      -8.357435     -1.224637      3.215448
  H      -9.020030     -3.018408      6.392080
  H      -7.349221     -2.440042      6.545512
  H      -6.449435     -4.609799      6.324960
  H      -7.997725     -5.007660      7.065935
  H      -7.619298     -6.472621      5.097627
  H      -8.939250     -5.362879      4.718512
  H      -7.808954     -6.500285      2.463510
  H      -9.946569     -5.574755      2.621963
  H      -9.335345     -3.921546      2.737220
  H      -9.565375     -5.632939      0.202069
  H     -10.178275     -3.985850      0.448388
  H      -7.875573     -3.093784      0.546269
  H      -7.802490     -4.228116     -0.811852
  H      -6.057843     -4.497009      1.303570
  H      -6.741524     -5.923516      0.529473
  H      -6.031650     -3.004729      3.939872
  H      -7.265704     -2.974766      2.688276
  H      -2.282677    -11.021078      9.551255
  H      -1.623975    -10.275087     11.022368
  H      -0.640307    -10.345730      9.545601
  H      -3.233702     -8.704352      9.893541
  H      -1.599865     -8.030041      9.898348
  H      -1.245511     -8.830875      7.551478
  H      -2.856639     -9.560315      7.545128
  H      -4.665877     -8.151887      8.207572
  H      -4.798557     -7.297072      6.661652
  H      -4.132190     -6.019384      9.367962
  H      -5.646604     -5.861433      8.477321
  H      -4.676199     -4.592043      6.730602
  H      -3.989011     -3.904935      8.183227
  H      -2.119805     -3.004881      6.655637
  H      -2.021280     -4.062776      9.419206
  H      -2.086569     -2.402046      8.843185
  H       0.149744     -2.365737      9.721400
  H       0.359183     -4.103716      9.447727
  H       1.660893     -3.107314      7.610192
  H       0.376816     -1.922628      7.288668
  H       0.196712     -4.959411      6.944053
  H      -0.082445     -3.753538      5.679479
  H      -1.981663     -6.043407      8.766732
  H      -0.983120     -6.529063      7.415106
  N      -4.263958     -2.932121      5.173368
  N      -4.552855     -1.960480      5.887451
  H      -3.920508     -1.147798      5.749570
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.917758641483
  N      -3.184423     -3.568076      2.531737
  C      -3.068807     -4.487817      1.387724
  C      -2.454056     -5.788992      1.849459
  N      -3.212347     -6.289648      3.016040
  C      -4.424166     -7.051033      2.628517
  C      -5.482177     -6.803293      3.688352
  N      -5.673161     -5.349404      3.828331
  Mo     -3.934493     -4.403256      4.180704
  N      -2.670432     -5.253569      5.473922
  C      -1.640993     -6.093858      4.844725
  C      -2.344229     -7.069705      3.927823
  H      -1.063876     -6.661432      5.580230
  H      -0.917734     -5.480096      4.279326
  H      -2.973536     -7.725610      4.543513
  H      -1.641475     -7.692982      3.348912
  H      -6.414420     -7.309586      3.405051
  H      -5.169014     -7.252716      4.647910
  H      -4.783023     -6.668606      1.664275
  H      -4.183806     -8.121444      2.512694
  H      -2.440802     -4.074926      0.593108
  H      -4.055772     -4.667817      0.926881
  H      -1.420319     -5.601961      2.172118
  H      -2.435264     -6.544717      1.045362
  C      -1.435680     -0.832499     -3.396952
  C      -2.000545     -0.678181     -1.986544
  C      -2.645843     -1.982043     -1.492448
  N      -3.233636     -1.967626     -0.157636
  C      -4.419948     -1.139192     -0.013163
  C      -5.077006     -1.435567      1.327416
  C      -4.082532     -1.218315      2.460886
  C      -2.830953     -2.114944      2.325584
  C      -1.775157     -1.750033      3.404633
  C      -1.398072     -0.270955      3.601613
  C      -0.184109     -0.362134      4.531063
  C       0.628558     -1.542087      3.965564
  C      -0.407854     -2.470320      3.279441
  C      -2.269101     -1.798983      0.915450
  C     -10.054165      0.519969      4.376223
  C      -9.747725     -0.908060      4.823050
  C      -8.366734     -1.355607      4.345490
  N      -8.081796     -2.762211      4.599995
  C      -8.110038     -3.165393      6.004621
  C      -7.626318     -4.605779      6.188266
  C      -7.905186     -5.430520      4.940811
  C      -7.089900     -4.893515      3.740303
  C      -7.756896     -5.373844      2.412445
  C      -9.211779     -4.860513      2.229247
  C      -9.364510     -4.626178      0.720848
  C      -7.993719     -4.081564      0.309140
  C      -7.006585     -4.936870      1.121090
  C      -7.072761     -3.347325      3.758468
  C      -1.550377    -10.207259      9.814833
  C      -2.123054     -8.851142      9.409254
  C      -2.214507     -8.704861      7.881915
  N      -2.789713     -7.461779      7.380226
  C      -4.230375     -7.291669      7.632482
  C      -4.514140     -5.986109      8.364876
  C      -3.972429     -4.798012      7.565205
  C      -2.552644     -5.029689      6.963999
  C      -1.650455     -3.792535      7.237447
  C      -1.610281     -3.302925      8.723578
  C      -0.121078     -3.125157      9.078049
  C       0.563719     -2.921646      7.722485
  C      -0.166310     -3.926348      6.827353
  C      -1.993274     -6.280852      7.668318
  H      -0.971446      0.098871     -3.749485
  H      -2.226364     -1.103864     -4.113133
  H      -0.669766     -1.622556     -3.433416
  H      -2.748227      0.130983     -1.970730
  H      -1.196468     -0.377152     -1.295129
  H      -3.439353     -2.280279     -2.199151
  H      -1.886175     -2.784837     -1.514030
  H      -4.183162     -0.051902     -0.068175
  H      -5.102843     -1.366265     -0.846383
  H      -5.955195     -0.786751      1.466278
  H      -5.428284     -2.479021      1.335585
  H      -3.744656     -0.169323      2.437089
  H      -4.569088     -1.370434      3.430863
  H      -2.219414     -2.075799      4.359137
  H      -1.103611      0.193837      2.645622
  H      -2.215629      0.329872      4.023882
  H       0.393687      0.570818      4.584317
  H      -0.525629     -0.593780      5.553797
  H       1.353487     -1.175360      3.224337
  H       1.206599     -2.057652      4.745044
  H      -0.449580     -3.466801      3.738633
  H      -0.131881     -2.628683      2.228703
  H      -1.391817     -2.417500      0.678789
  H      -1.891862     -0.756064      0.978124
  H      -9.311097      1.229009      4.771764
  H     -10.046424      0.604566      3.278954
  H     -11.042773      0.841739      4.730342
  H      -9.807362     -0.968504      5.920471
  H     -10.503223     -1.604202      4.423608
  H      -7.592439     -0.709355      4.811379
  H      -8.296888     -1.201433      3.256541
  H      -9.150085     -3.073336      6.353931
  H      -7.502865     -2.470331      6.618750
  H      -6.546980     -4.618964      6.381186
  H      -8.109587     -5.043863      7.072487
  H      -7.651505     -6.488446      5.103252
  H      -8.977553     -5.395759      4.699776
  H      -7.804486     -6.472446      2.443693
  H      -9.952274     -5.569376      2.623588
  H      -9.356778     -3.912696      2.771305
  H      -9.555331     -5.581588      0.204960
  H     -10.195768     -3.949308      0.478187
  H      -7.911490     -3.021481      0.603876
  H      -7.810187     -4.129974     -0.773284
  H      -6.075238     -4.401314      1.353222
  H      -6.717694     -5.825847      0.540150
  H      -6.041285     -3.023635      4.033744
  H      -7.232669     -2.957938      2.744327
  H      -2.179898    -11.030551      9.443763
  H      -1.481651    -10.305415     10.907016
  H      -0.539857    -10.350895      9.402327
  H      -3.126628     -8.722494      9.847630
  H      -1.495304     -8.043012      9.818006
  H      -1.202313     -8.805096      7.450727
  H      -2.810873     -9.539708      7.475619
  H      -4.608669     -8.149780      8.209177
  H      -4.778633     -7.288563      6.669594
  H      -4.064814     -6.020433      9.369956
  H      -5.598315     -5.867680      8.511488
  H      -4.663834     -4.597307      6.741060
  H      -3.976473     -3.893053      8.186098
  H      -2.086201     -2.983686      6.632020
  H      -2.109878     -3.997075      9.413113
  H      -2.143853     -2.345303      8.809002
  H       0.051770     -2.301841      9.784636
  H       0.267671     -4.044249      9.546020
  H       1.651146     -3.078676      7.752923
  H       0.386462     -1.895546      7.359111
  H       0.212493     -4.936047      7.050273
  H      -0.008386     -3.747934      5.756685
  H      -1.949299     -6.032633      8.747932
  H      -0.953398     -6.495775      7.387847
  N      -4.277335     -2.911742      5.168676
  N      -4.554829     -1.950393      5.868065
  H      -3.950106     -1.129562      5.675999
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.918389152012
  N      -3.167064     -3.558521      2.547037
  C      -3.044071     -4.468893      1.397039
  C      -2.430498     -5.772720      1.852881
  N      -3.197562     -6.283076      3.010202
  C      -4.404881     -7.044569      2.607639
  C      -5.471323     -6.808777      3.662337
  N      -5.665872     -5.356626      3.812536
  Mo     -3.933726     -4.406685      4.182289
  N      -2.679366     -5.260082      5.480432
  C      -1.642592     -6.093145      4.853898
  C      -2.336194     -7.066230      3.926086
  H      -1.067122     -6.661840      5.590426
  H      -0.918139     -5.473171      4.296843
  H      -2.969589     -7.725913      4.533589
  H      -1.627110     -7.685536      3.350558
  H      -6.400517     -7.313987      3.367192
  H      -5.164253     -7.265590      4.620541
  H      -4.758336     -6.654183      1.644560
  H      -4.160860     -8.113212      2.483628
  H      -2.413863     -4.046106      0.608250
  H      -4.028093     -4.648196      0.929907
  H      -1.399191     -5.587171      2.183769
  H      -2.405273     -6.522426      1.043367
  C      -1.419016     -0.837642     -3.376285
  C      -1.993384     -0.683839     -1.969617
  C      -2.631483     -1.991383     -1.475927
  N      -3.227069     -1.978325     -0.144338
  C      -4.420659     -1.158198     -0.010632
  C      -5.082881     -1.448908      1.329089
  C      -4.095584     -1.216478      2.466263
  C      -2.833803     -2.101718      2.340808
  C      -1.781405     -1.719130      3.416200
  C      -1.450381     -0.231243      3.631135
  C      -0.221614     -0.295569      4.542995
  C       0.621472     -1.438755      3.947974
  C      -0.393679     -2.392404      3.264556
  C      -2.268332     -1.795128      0.931389
  C      -9.992622      0.545589      4.328742
  C      -9.689182     -0.877697      4.792536
  C      -8.315563     -1.339338      4.306659
  N      -8.033254     -2.741983      4.583097
  C      -8.045256     -3.121795      5.994227
  C      -7.556272     -4.557556      6.196643
  C      -7.869753     -5.408913      4.975250
  C      -7.081781     -4.899921      3.744782
  C      -7.779775     -5.403959      2.441104
  C      -9.233192     -4.881054      2.273861
  C      -9.413581     -4.683547      0.763359
  C      -8.046394     -4.161782      0.311618
  C      -7.051050     -5.005372      1.125586
  C      -7.051866     -3.354405      3.731525
  C      -1.574130    -10.232413      9.798708
  C      -2.145718     -8.873029      9.402587
  C      -2.248866     -8.720837      7.876601
  N      -2.821724     -7.473240      7.383144
  C      -4.262289     -7.301332      7.637647
  C      -4.545261     -5.991708      8.362821
  C      -4.001322     -4.810498      7.555778
  C      -2.573137     -5.041599      6.970592
  C      -1.672111     -3.805611      7.255225
  C      -1.584002     -3.367703      8.755412
  C      -0.085117     -3.181741      9.062008
  C       0.548017     -2.924746      7.690486
  C      -0.202372     -3.908378      6.788566
  C      -2.020686     -6.296198      7.674454
  H      -0.959948      0.096346     -3.728742
  H      -2.203254     -1.117226     -4.096404
  H      -0.646759     -1.621785     -3.406014
  H      -2.747346      0.119582     -1.960362
  H      -1.195769     -0.374623     -1.274423
  H      -3.418570     -2.297190     -2.186597
  H      -1.865705     -2.788422     -1.491333
  H      -4.192721     -0.069345     -0.072229
  H      -5.097075     -1.396732     -0.846032
  H      -5.966437     -0.805108      1.458740
  H      -5.427455     -2.494089      1.343788
  H      -3.769140     -0.163928      2.439265
  H      -4.583963     -1.369624      3.434426
  H      -2.203877     -2.074916      4.369778
  H      -1.184344      0.257537      2.679004
  H      -2.281374      0.335958      4.073271
  H       0.325565      0.655259      4.603268
  H      -0.541250     -0.554144      5.566320
  H       1.321547     -1.037203      3.200896
  H       1.229213     -1.944618      4.710962
  H      -0.397429     -3.394826      3.712706
  H      -0.127049     -2.529518      2.208035
  H      -1.387928     -2.413878      0.704746
  H      -1.895838     -0.750347      0.986323
  H      -9.241519      1.256010      4.706213
  H      -9.996171      0.614540      3.230356
  H     -10.975623      0.877910      4.688749
  H      -9.737301     -0.922529      5.891272
  H     -10.452490     -1.575207      4.410814
  H      -7.533180     -0.688545      4.752427
  H      -8.256675     -1.204291      3.214370
  H      -9.081646     -3.025593      6.353692
  H      -7.432882     -2.415083      6.589853
  H      -6.470948     -4.566506      6.360958
  H      -8.015721     -4.975219      7.103201
  H      -7.614927     -6.463700      5.154279
  H      -8.947737     -5.375130      4.760580
  H      -7.837175     -6.501058      2.498999
  H      -9.972666     -5.571792      2.700884
  H      -9.357441     -3.918152      2.793746
  H      -9.622768     -5.650082      0.276051
  H     -10.243581     -4.005461      0.519617
  H      -7.948882     -3.095418      0.578060
  H      -7.884391     -4.238894     -0.772585
  H      -6.111855     -4.472002      1.327309
  H      -6.779672     -5.910553      0.561600
  H      -6.009886     -3.037527      3.976926
  H      -7.229019     -2.983457      2.713389
  H      -2.209335    -11.052359      9.429913
  H      -1.496821    -10.334739     10.889975
  H      -0.567430    -10.377965      9.377575
  H      -3.145108     -8.742952      9.850282
  H      -1.512102     -8.068313      9.809004
  H      -1.240438     -8.824542      7.437307
  H      -2.852199     -9.551368      7.471735
  H      -4.641038     -8.155790      8.219666
  H      -4.811476     -7.302758      6.675003
  H      -4.098023     -6.020235      9.368998
  H      -5.629705     -5.871121      8.506442
  H      -4.686380     -4.627463      6.721555
  H      -4.019373     -3.897208      8.163687
  H      -2.136583     -2.980374      6.694663
  H      -2.048808     -4.092837      9.437332
  H      -2.126566     -2.421418      8.894085
  H       0.103234     -2.379875      9.789032
  H       0.331453     -4.110441      9.484874
  H       1.637565     -3.069122      7.676994
  H       0.346213     -1.889372      7.368820
  H       0.195114     -4.920091      6.964333
  H      -0.084904     -3.692609      5.719538
  H      -1.974886     -6.049205      8.754403
  H      -0.981908     -6.515867      7.393851
  N      -4.290632     -2.924155      5.180469
  N      -4.579267     -1.967718      5.890240
  H      -3.990857     -1.132767      5.701613
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.918605144166
  N      -3.161342     -3.575012      2.546408
  C      -3.052505     -4.485443      1.394408
  C      -2.451060     -5.796607      1.846669
  N      -3.222741     -6.302125      3.003731
  C      -4.436540     -7.052288      2.599992
  C      -5.499387     -6.812533      3.657503
  N      -5.680046     -5.359751      3.813482
  Mo     -3.940958     -4.419453      4.178650
  N      -2.693281     -5.283854      5.476712
  C      -1.665511     -6.124494      4.846513
  C      -2.369595     -7.092868      3.921003
  H      -1.089588     -6.696078      5.581156
  H      -0.938776     -5.510171      4.286318
  H      -3.009320     -7.744331      4.530857
  H      -1.667124     -7.720730      3.346590
  H      -6.433508     -7.307343      3.359804
  H      -5.195529     -7.276412      4.613284
  H      -4.788851     -6.653877      1.639695
  H      -4.201363     -8.122205      2.469977
  H      -2.424684     -4.067420      0.601913
  H      -4.040352     -4.656731      0.932261
  H      -1.417479     -5.622470      2.176193
  H      -2.434330     -6.545001      1.035711
  C      -1.397360     -0.759850     -3.343757
  C      -1.979157     -0.632878     -1.937463
  C      -2.622808     -1.948712     -1.473666
  N      -3.224550     -1.963244     -0.144290
  C      -4.416778     -1.142363     -0.001061
  C      -5.084353     -1.449204      1.332598
  C      -4.100049     -1.234535      2.476243
  C      -2.835720     -2.116148      2.342320
  C      -1.788014     -1.733852      3.422732
  C      -1.454902     -0.246316      3.636605
  C      -0.233435     -0.312071      4.558268
  C       0.611734     -1.457016      3.969870
  C      -0.400863     -2.410237      3.281836
  C      -2.267359     -1.799346      0.936344
  C      -9.990848      0.568076      4.272331
  C      -9.689406     -0.854149      4.740759
  C      -8.310486     -1.314237      4.268112
  N      -8.024954     -2.712431      4.561796
  C      -8.052377     -3.078709      5.976117
  C      -7.550160     -4.505421      6.199451
  C      -7.871663     -5.379237      4.996097
  C      -7.091543     -4.890887      3.752036
  C      -7.801583     -5.411636      2.461775
  C      -9.243905     -4.863871      2.283079
  C      -9.423784     -4.711563      0.767556
  C      -8.048574     -4.226253      0.298666
  C      -7.066183     -5.061145      1.136721
  C      -7.054108     -3.345462      3.714729
  C      -1.484658    -10.235708      9.780004
  C      -2.073137     -8.878719      9.400839
  C      -2.229635     -8.730463      7.879047
  N      -2.816871     -7.483738      7.399906
  C      -4.250660     -7.312368      7.694469
  C      -4.520634     -5.990000      8.401957
  C      -3.999463     -4.825173      7.558073
  C      -2.574300     -5.056210      6.962391
  C      -1.672697     -3.817171      7.228841
  C      -1.616251     -3.332676      8.716224
  C      -0.123297     -3.151260      9.052970
  C       0.545162     -2.942984      7.689809
  C      -0.193725     -3.946590      6.800407
  C      -2.008212     -6.305691      7.665102
  H      -0.934139      0.179801     -3.675101
  H      -2.178137     -1.023254     -4.073683
  H      -0.626791     -1.545148     -3.384835
  H      -2.731308      0.172030     -1.916256
  H      -1.184682     -0.339167     -1.232121
  H      -3.407352     -2.237022     -2.194392
  H      -1.859035     -2.747389     -1.503170
  H      -4.187332     -0.052996     -0.046343
  H      -5.090720     -1.367659     -0.842213
  H      -5.965760     -0.803938      1.467569
  H      -5.433862     -2.492522      1.333605
  H      -3.776171     -0.181032      2.466692
  H      -4.589830     -1.404945      3.441024
  H      -2.216939     -2.086783      4.375156
  H      -1.180201      0.239672      2.685718
  H      -2.287700      0.324196      4.071007
  H       0.315110      0.637682      4.622519
  H      -0.561770     -0.570154      5.579223
  H       1.316677     -1.057570      3.226225
  H       1.214513     -1.962345      4.737167
  H      -0.410199     -3.411056      3.733224
  H      -0.126700     -2.550621      2.227763
  H      -1.392212     -2.424118      0.705744
  H      -1.885921     -0.758717      1.001864
  H      -9.244632      1.280268      4.656111
  H      -9.983769      0.635553      3.173853
  H     -10.977881      0.899323      4.622212
  H      -9.747339     -0.898187      5.839118
  H     -10.447907     -1.553334      4.352686
  H      -7.533735     -0.655782      4.712764
  H      -8.245009     -1.189928      3.175290
  H      -9.094936     -2.990960      6.320842
  H      -7.456829     -2.358975      6.573346
  H      -6.462542     -4.502568      6.352507
  H      -7.997368     -4.909196      7.118391
  H      -7.614485     -6.430331      5.191792
  H      -8.951299     -5.349549      4.789159
  H      -7.881490     -6.505822      2.546784
  H      -9.996961     -5.523469      2.734882
  H      -9.343347     -3.881281      2.770548
  H      -9.649320     -5.689715      0.311677
  H     -10.242966     -4.028101      0.503199
  H      -7.932752     -3.154128      0.533204
  H      -7.889332     -4.338547     -0.782869
  H      -6.120141     -4.535854      1.325399
  H      -6.806619     -5.985414      0.598929
  H      -6.006161     -3.033026      3.947654
  H      -7.233629     -2.990131      2.691344
  H      -2.130137    -11.058076      9.435201
  H      -1.369387    -10.335559     10.868153
  H      -0.492693    -10.379912      9.324758
  H      -3.056241     -8.750436      9.884160
  H      -1.427667     -8.071538      9.782940
  H      -1.236888     -8.837738      7.405730
  H      -2.847307     -9.561393      7.497421
  H      -4.609820     -8.156633      8.303380
  H      -4.826810     -7.333636      6.747973
  H      -4.051160     -5.997353      9.398256
  H      -5.602149     -5.869501      8.567205
  H      -4.695580     -4.679434      6.725142
  H      -4.025280     -3.893959      8.137895
  H      -2.116932     -3.007661      6.630563
  H      -2.104741     -4.031443      9.408808
  H      -2.152061     -2.377250      8.812086
  H       0.055835     -2.328899      9.759093
  H       0.273597     -4.070202      9.514396
  H       1.633114     -3.098627      7.707411
  H       0.362373     -1.915764      7.331665
  H       0.189660     -4.956315      7.016030
  H      -0.049312     -3.764459      5.728477
  H      -1.936510     -6.050848      8.741342
  H      -0.976167     -6.528801      7.361898
  N      -4.281006     -2.936139      5.183938
  N      -4.566897     -1.974961      5.912023
  H      -3.986384     -1.131999      5.727354
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.919033958523
  N      -3.170592     -3.575179      2.543783
  C      -3.087117     -4.489730      1.392727
  C      -2.479053     -5.799726      1.839462
  N      -3.231731     -6.299755      3.011958
  C      -4.444847     -7.062478      2.630046
  C      -5.501244     -6.815681      3.693168
  N      -5.683776     -5.362034      3.835493
  Mo     -3.946097     -4.411959      4.182449
  N      -2.685170     -5.264104      5.474763
  C      -1.655594     -6.096434      4.836310
  C      -2.360000     -7.076606      3.923356
  H      -1.063632     -6.657528      5.565794
  H      -0.942498     -5.476588      4.264667
  H      -2.985395     -7.731581      4.544123
  H      -1.657340     -7.699614      3.343979
  H      -6.435965     -7.315333      3.405798
  H      -5.189782     -7.269161      4.651467
  H      -4.808364     -6.678599      1.668123
  H      -4.204174     -8.132451      2.511450
  H      -2.477752     -4.074408      0.585041
  H      -4.084317     -4.664028      0.951925
  H      -1.439399     -5.626313      2.149402
  H      -2.477901     -6.551686      1.031779
  C      -1.364748     -0.737613     -3.330342
  C      -1.949647     -0.619431     -1.924574
  C      -2.610457     -1.932788     -1.478155
  N      -3.215266     -1.957272     -0.149812
  C      -4.399040     -1.124967     -0.001404
  C      -5.069521     -1.430963      1.331045
  C      -4.082014     -1.225634      2.473795
  C      -2.827793     -2.120801      2.337309
  C      -1.774688     -1.748434      3.416229
  C      -1.434676     -0.263341      3.635564
  C      -0.211011     -0.338413      4.553523
  C       0.627482     -1.484663      3.958276
  C      -0.391143     -2.430733      3.269178
  C      -2.255486     -1.812213      0.931707
  C     -10.012931      0.560123      4.181709
  C      -9.719629     -0.861175      4.657939
  C      -8.316914     -1.306907      4.244537
  N      -8.029096     -2.700626      4.555034
  C      -8.105541     -3.064473      5.967708
  C      -7.573465     -4.474332      6.215415
  C      -7.874613     -5.372000      5.024417
  C      -7.095925     -4.892324      3.775699
  C      -7.812510     -5.415346      2.490040
  C      -9.259319     -4.876328      2.321569
  C      -9.452432     -4.733450      0.807038
  C      -8.086054     -4.235021      0.326933
  C      -7.088423     -5.056589      1.160730
  C      -7.052976     -3.347255      3.728440
  C      -1.435410    -10.253350      9.716006
  C      -2.033983     -8.892827      9.366556
  C      -2.229792     -8.728886      7.851186
  N      -2.824188     -7.475689      7.398837
  C      -4.251535     -7.306573      7.724427
  C      -4.510058     -5.974504      8.418203
  C      -4.002669     -4.823549      7.548390
  C      -2.572087     -5.048785      6.962839
  C      -1.674615     -3.810988      7.247603
  C      -1.613536     -3.358330      8.744511
  C      -0.119822     -3.176345      9.077865
  C       0.541120     -2.935884      7.716230
  C      -0.197220     -3.924221      6.809221
  C      -2.009754     -6.301918      7.663112
  H      -0.889336      0.200051     -3.649804
  H      -2.146057     -0.983762     -4.065708
  H      -0.603371     -1.531490     -3.377648
  H      -2.692090      0.194238     -1.896630
  H      -1.154055     -0.343133     -1.213609
  H      -3.396644     -2.202327     -2.204305
  H      -1.856380     -2.740309     -1.516355
  H      -4.159883     -0.037464     -0.040701
  H      -5.074762     -1.339343     -0.843992
  H      -5.946064     -0.779581      1.467913
  H      -5.426575     -2.471955      1.330477
  H      -3.748504     -0.175286      2.463457
  H      -4.570133     -1.392776      3.440422
  H      -2.202263     -2.103183      4.368431
  H      -1.160725      0.225853      2.686099
  H      -2.263603      0.308938      4.074990
  H       0.342011      0.608540      4.620452
  H      -0.538271     -0.599168      5.574015
  H       1.331813     -1.085273      3.214024
  H       1.230501     -1.995355      4.721829
  H      -0.404811     -3.433003      3.717090
  H      -0.119405     -2.568231      2.214181
  H      -1.393646     -2.455254      0.701031
  H      -1.853708     -0.779385      0.997673
  H      -9.291170      1.277462      4.601003
  H      -9.957394      0.632028      3.084887
  H     -11.017608      0.881089      4.488206
  H      -9.824869     -0.910417      5.752534
  H     -10.453905     -1.565565      4.234399
  H      -7.567050     -0.639411      4.720068
  H      -8.206215     -1.184115      3.155426
  H      -9.163944     -3.005843      6.269131
  H      -7.556257     -2.327038      6.586488
  H      -6.487151     -4.443975      6.371572
  H      -8.015243     -4.871775      7.139749
  H      -7.602805     -6.416286      5.236401
  H      -8.953938     -5.361672      4.812860
  H      -7.885698     -6.510161      2.573755
  H     -10.005121     -5.536978      2.783602
  H      -9.358706     -3.891125      2.803653
  H      -9.670266     -5.716373      0.357794
  H     -10.280925     -4.060284      0.545324
  H      -7.981006     -3.161131      0.557841
  H      -7.933235     -4.348692     -0.755342
  H      -6.149433     -4.517023      1.344875
  H      -6.817726     -5.977552      0.622867
  H      -6.003939     -3.040737      3.972243
  H      -7.213416     -2.999369      2.699136
  H      -2.089200    -11.072441      9.379148
  H      -1.292298    -10.364772     10.799715
  H      -0.455280    -10.392308      9.234199
  H      -3.003758     -8.770580      9.877842
  H      -1.378926     -8.089292      9.739942
  H      -1.249789     -8.835397      7.351412
  H      -2.859930     -9.553747      7.476956
  H      -4.594510     -8.142348      8.354325
  H      -4.848778     -7.343978      6.791541
  H      -4.026103     -5.967259      9.407569
  H      -5.589159     -5.851572      8.597062
  H      -4.696004     -4.716704      6.707302
  H      -4.048852     -3.876085      8.099499
  H      -2.126253     -2.991539      6.669028
  H      -2.095104     -4.074964      9.423743
  H      -2.154117     -2.408226      8.863467
  H       0.058717     -2.368102      9.800248
  H       0.283947     -4.102748      9.517885
  H       1.629851     -3.086707      7.725583
  H       0.351981     -1.902135      7.381448
  H       0.192571     -4.935964      7.002134
  H      -0.059239     -3.718805      5.740724
  H      -1.930901     -6.048442      8.739332
  H      -0.980295     -6.529272      7.355860
  N      -4.285092     -2.927321      5.187296
  N      -4.570732     -1.972807      5.918449
  H      -4.019539     -1.116473      5.708070
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.919247912344
  N      -3.195396     -3.578964      2.527244
  C      -3.132602     -4.492328      1.373550
  C      -2.515992     -5.801866      1.808899
  N      -3.248732     -6.301550      2.994784
  C      -4.462820     -7.072914      2.633329
  C      -5.507270     -6.828475      3.709584
  N      -5.691653     -5.375474      3.849986
  Mo     -3.957127     -4.414360      4.172098
  N      -2.673663     -5.252839      5.446154
  C      -1.646385     -6.075973      4.792237
  C      -2.356176     -7.067345      3.894898
  H      -1.033582     -6.626168      5.512318
  H      -0.950678     -5.449798      4.206081
  H      -2.964974     -7.725769      4.528363
  H      -1.656493     -7.685486      3.306799
  H      -6.443713     -7.331631      3.433965
  H      -5.182123     -7.277717      4.665277
  H      -4.841852     -6.693590      1.675718
  H      -4.217813     -8.141779      2.514466
  H      -2.542734     -4.072737      0.553624
  H      -4.137288     -4.670599      0.951429
  H      -1.470800     -5.629385      2.099861
  H      -2.529733     -6.554572      1.002165
  C      -1.229127     -0.726157     -3.286584
  C      -1.860581     -0.620025     -1.900099
  C      -2.526561     -1.940843     -1.484040
  N      -3.172221     -1.980238     -0.174643
  C      -4.366501     -1.157019     -0.060577
  C      -5.072079     -1.465003      1.253084
  C      -4.117515     -1.240943      2.421285
  C      -2.853216     -2.125890      2.323247
  C      -1.828507     -1.747477      3.428796
  C      -1.520434     -0.259887      3.676663
  C      -0.310152     -0.325870      4.613716
  C       0.559766     -1.445913      4.014660
  C      -0.429793     -2.402681      3.298694
  C      -2.243331     -1.825455      0.932974
  C      -9.967415      0.576956      4.115915
  C      -9.688812     -0.843502      4.603181
  C      -8.272712     -1.288382      4.235295
  N      -7.989044     -2.676711      4.569287
  C      -8.095692     -3.030585      5.981788
  C      -7.535324     -4.422120      6.253834
  C      -7.853300     -5.352501      5.092221
  C      -7.102110     -4.899471      3.816703
  C      -7.851146     -5.427866      2.552034
  C      -9.293743     -4.872975      2.401266
  C      -9.512046     -4.753605      0.888262
  C      -8.149930     -4.273102      0.378542
  C      -7.144811     -5.090942      1.207118
  C      -7.039550     -3.356720      3.744887
  C      -1.378182    -10.285255      9.607876
  C      -1.980246     -8.915695      9.301949
  C      -2.243751     -8.733165      7.799469
  N      -2.843171     -7.468896      7.387291
  C      -4.253827     -7.292201      7.778541
  C      -4.481583     -5.938264      8.439478
  C      -3.994806     -4.821034      7.517621
  C      -2.562889     -5.049118      6.935660
  C      -1.666368     -3.813787      7.229127
  C      -1.639319     -3.349779      8.722992
  C      -0.153082     -3.169515      9.089281
  C       0.539638     -2.942292      7.740789
  C      -0.179982     -3.937422      6.826314
  C      -2.007582     -6.306720      7.633561
  H      -0.750450      0.216658     -3.585404
  H      -1.983993     -0.974040     -4.048515
  H      -0.460701     -1.514207     -3.313010
  H      -2.608844      0.188732     -1.891895
  H      -1.090693     -0.343027     -1.161925
  H      -3.287581     -2.209758     -2.236648
  H      -1.766127     -2.743025     -1.504619
  H      -4.136183     -0.067373     -0.094188
  H      -5.015545     -1.378120     -0.922186
  H      -5.959805     -0.823014      1.361511
  H      -5.418283     -2.510628      1.247528
  H      -3.794689     -0.187383      2.410955
  H      -4.626215     -1.407598      3.377467
  H      -2.267301     -2.123307      4.367519
  H      -1.240616      0.249633      2.739538
  H      -2.366776      0.289839      4.111535
  H       0.223259      0.630346      4.704408
  H      -0.647986     -0.609910      5.624889
  H       1.265535     -1.021883      3.285534
  H       1.163321     -1.954412      4.779275
  H      -0.432657     -3.409410      3.736573
  H      -0.136847     -2.524146      2.247569
  H      -1.376796     -2.472461      0.732919
  H      -1.843883     -0.791842      1.001576
  H      -9.259873      1.295124      4.557339
  H      -9.876577      0.647579      3.021350
  H     -10.981635      0.897821      4.389246
  H      -9.828274     -0.891755      5.693919
  H     -10.408566     -1.549146      4.157488
  H      -7.539643     -0.614968      4.727242
  H      -8.128470     -1.174863      3.149241
  H      -9.163515     -2.998219      6.255973
  H      -7.582619     -2.274033      6.607546
  H      -6.446460     -4.368741      6.384153
  H      -7.950537     -4.799926      7.198561
  H      -7.570971     -6.389975      5.323279
  H      -8.937276     -5.352609      4.903781
  H      -7.937343     -6.520653      2.649534
  H     -10.039599     -5.514568      2.889168
  H      -9.370204     -3.877533      2.866120
  H      -9.744042     -5.742281      0.459269
  H     -10.339790     -4.078475      0.629140
  H      -8.032670     -3.197268      0.594279
  H      -8.015962     -4.402145     -0.704443
  H      -6.201523     -4.551715      1.371304
  H      -6.885008     -6.019706      0.677576
  H      -5.979868     -3.067122      3.969807
  H      -7.202424     -3.024510      2.710729
  H      -2.053467    -11.094952      9.291271
  H      -1.187535    -10.411016     10.682687
  H      -0.421787    -10.426577      9.081121
  H      -2.923430     -8.791645      9.860197
  H      -1.301152     -8.122170      9.653243
  H      -1.288526     -8.845681      7.254639
  H      -2.899563     -9.546687      7.444998
  H      -4.563481     -8.105536      8.454131
  H      -4.899547     -7.362079      6.879997
  H      -3.969907     -5.903011      9.414192
  H      -5.554528     -5.802475      8.643966
  H      -4.690247     -4.773220      6.672391
  H      -4.059550     -3.846947      8.017972
  H      -2.100589     -2.997047      6.633702
  H      -2.140163     -4.059677      9.395477
  H      -2.179429     -2.397102      8.821246
  H       0.011469     -2.355590      9.808655
  H       0.237538     -4.093398      9.546176
  H       1.627486     -3.095532      7.776623
  H       0.360182     -1.910981      7.391904
  H       0.201659     -4.948184      7.038932
  H      -0.016764     -3.743486      5.759299
  H      -1.903852     -6.050389      8.707203
  H      -0.987693     -6.550061      7.309412
  N      -4.298484     -2.935500      5.185675
  N      -4.585614     -2.001965      5.924663
  H      -4.072581     -1.129070      5.691104
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.919560222961
  N      -3.185133     -3.570109      2.543509
  C      -3.129968     -4.485542      1.391150
  C      -2.517880     -5.796816      1.828081
  N      -3.253452     -6.292957      3.014188
  C      -4.467912     -7.062844      2.652918
  C      -5.513070     -6.814824      3.727975
  N      -5.695140     -5.361573      3.865096
  Mo     -3.960212     -4.399726      4.185982
  N      -2.683733     -5.242600      5.465156
  C      -1.656425     -6.067544      4.814628
  C      -2.366145     -7.059223      3.918247
  H      -1.044720     -6.616335      5.537356
  H      -0.958479     -5.443450      4.229104
  H      -2.978682     -7.713844      4.552252
  H      -1.666369     -7.681007      3.334132
  H      -6.450100     -7.316337      3.450919
  H      -5.189765     -7.262578      4.684902
  H      -4.845399     -6.684109      1.694574
  H      -4.224751     -8.132299      2.535944
  H      -2.542662     -4.067484      0.568164
  H      -4.136522     -4.661493      0.972230
  H      -1.472418     -5.627706      2.119806
  H      -2.533475     -6.550599      1.022431
  C      -1.281916     -0.736462     -3.300043
  C      -1.885827     -0.624702     -1.901782
  C      -2.571038     -1.934257     -1.480896
  N      -3.192621     -1.969899     -0.159113
  C      -4.367552     -1.123317     -0.018473
  C      -5.052756     -1.421859      1.307724
  C      -4.071367     -1.216774      2.456765
  C      -2.824112     -2.122015      2.333360
  C      -1.770042     -1.751171      3.414469
  C      -1.416612     -0.267098      3.619316
  C      -0.190619     -0.342134      4.534494
  C       0.636478     -1.501464      3.949833
  C      -0.392806     -2.450515      3.281103
  C      -2.237817     -1.836955      0.929900
  C     -10.011632      0.568681      4.039063
  C      -9.735759     -0.852598      4.525426
  C      -8.299999     -1.277130      4.212566
  N      -8.009990     -2.661418      4.555517
  C      -8.164713     -3.023028      5.961062
  C      -7.577502     -4.398340      6.250353
  C      -7.865838     -5.341995      5.091134
  C      -7.106437     -4.885751      3.821325
  C      -7.845778     -5.415819      2.550850
  C      -9.291598     -4.871876      2.391421
  C      -9.502814     -4.757844      0.877170
  C      -8.143051     -4.264109      0.375055
  C      -7.134097     -5.071808      1.209857
  C      -7.046064     -3.342818      3.751157
  C      -1.294258    -10.313135      9.533702
  C      -1.914802     -8.943412      9.267363
  C      -2.225336     -8.740647      7.776638
  N      -2.846496     -7.475237      7.401818
  C      -4.245474     -7.317622      7.842426
  C      -4.474632     -5.956141      8.486714
  C      -4.020057     -4.850429      7.536283
  C      -2.582680     -5.052443      6.956312
  C      -1.703825     -3.809762      7.268945
  C      -1.678718     -3.373618      8.770982
  C      -0.194097     -3.172984      9.133839
  C       0.488242     -2.910010      7.786456
  C      -0.217412     -3.902897      6.858456
  C      -2.012188     -6.310452      7.640587
  H      -0.789854      0.198036     -3.603203
  H      -2.055304     -0.965412     -4.049219
  H      -0.530136     -1.539628     -3.344084
  H      -2.616820      0.199318     -1.875971
  H      -1.097202     -0.367892     -1.176381
  H      -3.351360     -2.182776     -2.220540
  H      -1.827562     -2.751458     -1.520627
  H      -4.116474     -0.038282     -0.052580
  H      -5.037666     -1.328101     -0.867892
  H      -5.925558     -0.763101      1.434006
  H      -5.418451     -2.460742      1.307105
  H      -3.731668     -0.168554      2.441441
  H      -4.561906     -1.377034      3.423690
  H      -2.205406     -2.089185      4.368481
  H      -1.141786      0.211024      2.664169
  H      -2.239092      0.316467      4.055978
  H       0.370474      0.600881      4.589289
  H      -0.516836     -0.589003      5.558607
  H       1.337513     -1.116742      3.194764
  H       1.242671     -2.004609      4.715916
  H      -0.416950     -3.442757      3.750427
  H      -0.121815     -2.612825      2.229845
  H      -1.393366     -2.507411      0.713559
  H      -1.810911     -0.813684      0.988017
  H      -9.331427      1.291107      4.515082
  H      -9.877117      0.650266      2.949747
  H     -11.039996      0.875171      4.273222
  H      -9.918923     -0.912395      5.609088
  H     -10.427740     -1.563094      4.044828
  H      -7.596199     -0.595418      4.734639
  H      -8.115068     -1.158711      3.133557
  H      -9.243395     -3.022689      6.193918
  H      -7.698395     -2.254429      6.607996
  H      -6.491744     -4.319543      6.392671
  H      -7.996057     -4.776896      7.193373
  H      -7.571396     -6.373823      5.331917
  H      -8.947789     -5.358902      4.890864
  H      -7.925544     -6.509478      2.645851
  H     -10.035407     -5.517510      2.877113
  H      -9.377524     -3.875402      2.852488
  H      -9.721578     -5.749811      0.448861
  H     -10.335992     -4.091881      0.611868
  H      -8.039187     -3.187484      0.592229
  H      -8.001501     -4.391307     -0.707156
  H      -6.198121     -4.521747      1.380482
  H      -6.860300     -5.997551      0.682216
  H      -5.990351     -3.054025      3.998565
  H      -7.184800     -3.011006      2.713447
  H      -1.972905    -11.122888      9.224508
  H      -1.070909    -10.454160     10.600291
  H      -0.352919    -10.439145      8.976846
  H      -2.840677     -8.834428      9.856400
  H      -1.230210     -8.150608      9.609596
  H      -1.285956     -8.837568      7.202113
  H      -2.885188     -9.554106      7.429431
  H      -4.515073     -8.122613      8.545152
  H      -4.924998     -7.417045      6.971827
  H      -3.945310     -5.898570      9.450787
  H      -5.545094     -5.829432      8.708964
  H      -4.716981     -4.849723      6.690280
  H      -4.114097     -3.864595      8.007866
  H      -2.152912     -2.988828      6.690810
  H      -2.163276     -4.105297      9.431882
  H      -2.235798     -2.433109      8.889518
  H      -0.040594     -2.368823      9.866521
  H       0.215107     -4.097477      9.572841
  H       1.578895     -3.043529      7.815035
  H       0.288173     -1.876650      7.456907
  H       0.182419     -4.909989      7.054356
  H      -0.062224     -3.689582      5.793753
  H      -1.889742     -6.058463      8.713361
  H      -0.997386     -6.548334      7.297447
  N      -4.305947     -2.921329      5.199391
  N      -4.599944     -1.994736      5.945633
  H      -4.100310     -1.114069      5.712119
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.919871424977
  N      -3.183800     -3.573959      2.545192
  C      -3.138837     -4.492124      1.394172
  C      -2.527111     -5.804481      1.829127
  N      -3.253484     -6.296957      3.022823
  C      -4.472282     -7.066811      2.676367
  C      -5.507831     -6.812232      3.759915
  N      -5.686499     -5.357609      3.890658
  Mo     -3.947855     -4.398698      4.194285
  N      -2.662909     -5.240886      5.464508
  C      -1.640274     -6.066672      4.808725
  C      -2.358422     -7.060738      3.921435
  H      -1.021923     -6.612912      5.527516
  H      -0.947547     -5.444141      4.215680
  H      -2.965964     -7.712475      4.563272
  H      -1.664186     -7.685179      3.333442
  H      -6.447525     -7.314195      3.493561
  H      -5.176082     -7.255194      4.716064
  H      -4.857569     -6.692082      1.719682
  H      -4.231799     -8.137272      2.562437
  H      -2.557439     -4.077227      0.565889
  H      -4.149000     -4.665863      0.982874
  H      -1.478982     -5.637415      2.112222
  H      -2.551031     -6.559964      1.025250
  C      -1.276091     -0.691298     -3.287348
  C      -1.884348     -0.591884     -1.890024
  C      -2.565181     -1.907389     -1.480574
  N      -3.191031     -1.956134     -0.160876
  C      -4.369263     -1.114120     -0.016778
  C      -5.058306     -1.425472      1.304646
  C      -4.081606     -1.224742      2.458183
  C      -2.830204     -2.123853      2.333409
  C      -1.785213     -1.750972      3.421884
  C      -1.439368     -0.265870      3.632222
  C      -0.220194     -0.338463      4.556487
  C       0.616353     -1.491675      3.973069
  C      -0.404418     -2.444569      3.296876
  C      -2.239826     -1.830208      0.932768
  C      -9.998672      0.580900      3.898604
  C      -9.725050     -0.828135      4.420502
  C      -8.282827     -1.253732      4.139716
  N      -7.990924     -2.626442      4.523571
  C      -8.160071     -2.953407      5.935193
  C      -7.558455     -4.312444      6.266858
  C      -7.844060     -5.296402      5.139888
  C      -7.096251     -4.875510      3.850864
  C      -7.852875     -5.431815      2.602240
  C      -9.304305     -4.899172      2.459407
  C      -9.543447     -4.815585      0.947324
  C      -8.196226     -4.322011      0.411634
  C      -7.166753     -5.106898      1.242881
  C      -7.029864     -3.334907      3.739795
  C      -1.285553    -10.358270      9.472996
  C      -1.897584     -8.980653      9.227928
  C      -2.218897     -8.757653      7.742217
  N      -2.840499     -7.485822      7.389120
  C      -4.236325     -7.333976      7.840670
  C      -4.467459     -5.968249      8.477489
  C      -4.013355     -4.866357      7.522449
  C      -2.569280     -5.062540      6.956979
  C      -1.691441     -3.821678      7.281308
  C      -1.674279     -3.388731      8.784474
  C      -0.191883     -3.182805      9.154162
  C       0.496929     -2.919915      7.810011
  C      -0.202770     -3.914284      6.879170
  C      -2.005109     -6.324548      7.639808
  H      -0.787373      0.247424     -3.582740
  H      -2.046424     -0.918517     -4.040193
  H      -0.520670     -1.490832     -3.334781
  H      -2.618763      0.228950     -1.860544
  H      -1.098749     -0.337139     -1.160648
  H      -3.342149     -2.153989     -2.224343
  H      -1.817862     -2.720944     -1.523841
  H      -4.121210     -0.028105     -0.041307
  H      -5.036173     -1.313804     -0.869916
  H      -5.933435     -0.770266      1.432451
  H      -5.421576     -2.465141      1.294697
  H      -3.746017     -0.175009      2.450266
  H      -4.574303     -1.392748      3.422962
  H      -2.225819     -2.093214      4.372332
  H      -1.158914      0.215206      2.680340
  H      -2.267461      0.313548      4.063731
  H       0.335938      0.606994      4.618855
  H      -0.552898     -0.590979      5.577358
  H       1.318958     -1.101122      3.222402
  H       1.221506     -1.993690      4.740787
  H      -0.427312     -3.436426      3.766699
  H      -0.126268     -2.606372      2.247353
  H      -1.394136     -2.498889      0.715853
  H      -1.813588     -0.807423      0.997904
  H      -9.328536      1.316304      4.368993
  H      -9.847769      0.639232      2.809940
  H     -11.031652      0.888297      4.110144
  H      -9.924751     -0.864777      5.502321
  H     -10.406665     -1.552185      3.945281
  H      -7.589988     -0.554748      4.653835
  H      -8.083258     -1.162940      3.060744
  H      -9.241480     -2.962216      6.155823
  H      -7.711665     -2.161622      6.566448
  H      -6.473114     -4.217373      6.402100
  H      -7.969808     -4.663560      7.223610
  H      -7.539652     -6.317243      5.412588
  H      -8.927258     -5.328979      4.947490
  H      -7.924893     -6.524024      2.717288
  H     -10.035122     -5.539298      2.971475
  H      -9.388020     -3.894124      2.902269
  H      -9.762288     -5.817075      0.541788
  H     -10.386072     -4.160672      0.684512
  H      -8.095683     -3.240862      0.607568
  H      -8.073017     -4.468085     -0.670428
  H      -6.232252     -4.546820      1.386739
  H      -6.895291     -6.039953      0.727142
  H      -5.972342     -3.044830      3.980992
  H      -7.164584     -3.030335      2.693388
  H      -1.973205    -11.159073      9.160442
  H      -1.053767    -10.513458     10.535803
  H      -0.350354    -10.484753      8.906109
  H      -2.817498     -8.870604      9.825657
  H      -1.203661     -8.197516      9.573674
  H      -1.284172     -8.848776      7.159524
  H      -2.883193     -9.565254      7.389597
  H      -4.496670     -8.135123      8.551730
  H      -4.921324     -7.443594      6.975900
  H      -3.940368     -5.904964      9.442253
  H      -5.538471     -5.842190      8.697397
  H      -4.704225     -4.879054      6.670422
  H      -4.117787     -3.877615      7.985711
  H      -2.135759     -2.998378      6.703063
  H      -2.158403     -4.123467      9.441979
  H      -2.235666     -2.450743      8.902780
  H      -0.044413     -2.377161      9.886444
  H       0.218015     -4.105274      9.596703
  H       1.587610     -3.051828      7.844267
  H       0.297166     -1.887116      7.478200
  H       0.196757     -4.921091      7.077837
  H      -0.042427     -3.701746      5.815041
  H      -1.889531     -6.078124      8.714623
  H      -0.988446     -6.562908      7.303358
  N      -4.288091     -2.918995      5.208646
  N      -4.578772     -1.988911      5.964648
  H      -4.102048     -1.098514      5.717347
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.920209976742
  N      -3.174166     -3.575063      2.546182
  C      -3.131762     -4.490761      1.393206
  C      -2.524807     -5.806394      1.825443
  N      -3.252182     -6.299632      3.018284
  C      -4.475717     -7.062144      2.672701
  C      -5.507204     -6.804335      3.759766
  N      -5.680246     -5.348889      3.891707
  Mo     -3.938201     -4.399675      4.193432
  N      -2.657132     -5.252160      5.459292
  C      -1.636221     -6.078057      4.802328
  C      -2.359111     -7.068797      3.914575
  H      -1.017694     -6.626071      5.519450
  H      -0.942874     -5.456065      4.209696
  H      -2.968857     -7.717773      4.557137
  H      -1.668212     -7.695923      3.325277
  H      -6.449064     -7.303449      3.496418
  H      -5.173033     -7.248357      4.714286
  H      -4.860909     -6.682843      1.717848
  H      -4.241641     -8.133791      2.556073
  H      -2.548289     -4.075771      0.566346
  H      -4.142798     -4.658352      0.980774
  H      -1.476547     -5.643008      2.110188
  H      -2.550486     -6.559862      1.019690
  C      -1.264639     -0.687533     -3.283398
  C      -1.880952     -0.590150     -1.889411
  C      -2.543784     -1.913895     -1.476939
  N      -3.176542     -1.965965     -0.160578
  C      -4.365867     -1.137331     -0.025776
  C      -5.059553     -1.452262      1.292686
  C      -4.092073     -1.235744      2.450763
  C      -2.831392     -2.122054      2.335748
  C      -1.798745     -1.740205      3.432196
  C      -1.466344     -0.252092      3.644215
  C      -0.251389     -0.314537      4.574554
  C       0.598185     -1.458814      3.992567
  C      -0.411909     -2.423098      3.316629
  C      -2.233871     -1.824549      0.938992
  C      -9.969461      0.604484      3.818451
  C      -9.700095     -0.797508      4.360862
  C      -8.253686     -1.224498      4.103128
  N      -7.961761     -2.588785      4.513299
  C      -8.133073     -2.893934      5.928741
  C      -7.515919     -4.239605      6.284512
  C      -7.809503     -5.253122      5.184976
  C      -7.087629     -4.857975      3.872733
  C      -7.873464     -5.428021      2.648822
  C      -9.315410     -4.868946      2.513813
  C      -9.576777     -4.822950      1.003774
  C      -8.228571     -4.371179      0.434358
  C      -7.201518     -5.154537      1.270245
  C      -7.012986     -3.319740      3.735469
  C      -1.235912    -10.396870      9.412650
  C      -1.849779     -9.016186      9.189445
  C      -2.199123     -8.781268      7.711721
  N      -2.834822     -7.509429      7.383139
  C      -4.225800     -7.375847      7.853732
  C      -4.471892     -6.003843      8.472632
  C      -4.030640     -4.908053      7.504980
  C      -2.578420     -5.084747      6.953311
  C      -1.716410     -3.836062      7.287732
  C      -1.719639     -3.397555      8.789193
  C      -0.243901     -3.164781      9.170543
  C       0.454488     -2.904601      7.830685
  C      -0.223042     -3.915863      6.901745
  C      -2.006285     -6.343537      7.636048
  H      -0.789053      0.257061     -3.581522
  H      -2.027947     -0.930482     -4.038488
  H      -0.496865     -1.475621     -3.323087
  H      -2.627648      0.219747     -1.867746
  H      -1.102687     -0.320350     -1.157580
  H      -3.312859     -2.176442     -2.223427
  H      -1.783673     -2.715871     -1.511313
  H      -4.129703     -0.048731     -0.052690
  H      -5.025725     -1.347343     -0.881877
  H      -5.942777     -0.806357      1.412720
  H      -5.411651     -2.495983      1.283216
  H      -3.767301     -0.182522      2.439385
  H      -4.587395     -1.404104      3.414334
  H      -2.243550     -2.086352      4.379141
  H      -1.184535      0.231285      2.694010
  H      -2.301497      0.320288      4.071357
  H       0.295488      0.636059      4.640788
  H      -0.586470     -0.571962      5.593496
  H       1.296848     -1.060923      3.241981
  H       1.208353     -1.954130      4.760739
  H      -0.428424     -3.411694      3.793286
  H      -0.128990     -2.590079      2.268926
  H      -1.377422     -2.482474      0.730970
  H      -1.822580     -0.795913      1.003571
  H      -9.305518      1.346347      4.287483
  H      -9.806473      0.650092      2.730912
  H     -11.005137      0.913017      4.014594
  H      -9.912650     -0.821071      5.440674
  H     -10.374763     -1.528899      3.886923
  H      -7.568551     -0.515143      4.613640
  H      -8.042620     -1.150928      3.024935
  H      -9.214797     -2.912966      6.148844
  H      -7.694660     -2.085780      6.545790
  H      -6.430093     -4.130808      6.404278
  H      -7.912955     -4.571088      7.254272
  H      -7.491549     -6.264175      5.478102
  H      -8.895772     -5.300097      5.013529
  H      -7.968382     -6.514867      2.792842
  H     -10.050635     -5.479112      3.055389
  H      -9.372424     -3.849956      2.928683
  H      -9.820817     -5.830806      0.629542
  H     -10.410600     -4.159092      0.735467
  H      -8.103842     -3.287514      0.600793
  H      -8.125388     -4.547569     -0.645236
  H      -6.252486     -4.611007      1.382178
  H      -6.959183     -6.107044      0.776051
  H      -5.951896     -3.032749      3.965447
  H      -7.151522     -3.031359      2.685368
  H      -1.931659    -11.194135      9.109131
  H      -0.981970    -10.559646     10.469243
  H      -0.313366    -10.520830      8.824977
  H      -2.757720     -8.907145      9.804923
  H      -1.147241     -8.237227      9.527286
  H      -1.274798     -8.860833      7.111461
  H      -2.865525     -9.589497      7.364162
  H      -4.463997     -8.169836      8.581155
  H      -4.919209     -7.510223      6.999620
  H      -3.947203     -5.922150      9.437030
  H      -5.544450     -5.888203      8.690486
  H      -4.717624     -4.945657      6.649366
  H      -4.153711     -3.915063      7.955108
  H      -2.160680     -3.017919      6.702075
  H      -2.196124     -4.137797      9.445858
  H      -2.298227     -2.469080      8.899224
  H      -0.115917     -2.349902      9.896255
  H       0.175998     -4.076243      9.626260
  H       1.546422     -3.021576      7.876701
  H       0.244305     -1.877559      7.487398
  H       0.186102     -4.916383      7.113516
  H      -0.054897     -3.711071      5.837139
  H      -1.892798     -6.098079      8.711253
  H      -0.987973     -6.575206      7.300408
  N      -4.282232     -2.924179      5.212345
  N      -4.577389     -2.001217      5.977652
  H      -4.103178     -1.106902      5.739368
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.920504046271
  N      -3.171738     -3.566872      2.543614
  C      -3.123990     -4.480919      1.389785
  C      -2.514188     -5.795084      1.822232
  N      -3.241301     -6.292549      3.013273
  C      -4.465337     -7.053307      2.666354
  C      -5.496939     -6.797044      3.753916
  N      -5.671257     -5.341765      3.889850
  Mo     -3.931150     -4.393812      4.189727
  N      -2.651233     -5.249017      5.452553
  C      -1.626813     -6.071177      4.798360
  C      -2.347257     -7.062668      3.908155
  H      -1.007802     -6.617354      5.516975
  H      -0.933574     -5.446862      4.207967
  H      -2.956146     -7.712713      4.550374
  H      -1.655411     -7.688038      3.317947
  H      -6.438438     -7.296706      3.489651
  H      -5.161890     -7.243083      4.707099
  H      -4.849895     -6.672336      1.711959
  H      -4.232514     -8.125081      2.548589
  H      -2.538506     -4.063015      0.565462
  H      -4.133839     -4.648770      0.974154
  H      -1.467524     -5.627532      2.110682
  H      -2.534705     -6.547509      1.015343
  C      -1.246202     -0.687327     -3.282069
  C      -1.865694     -0.586254     -1.889663
  C      -2.529671     -1.908856     -1.475567
  N      -3.165540     -1.957507     -0.160830
  C      -4.352328     -1.124712     -0.029734
  C      -5.052314     -1.439264      1.285527
  C      -4.088584     -1.226086      2.447534
  C      -2.828303     -2.113506      2.336472
  C      -1.798893     -1.736497      3.437110
  C      -1.452685     -0.250775      3.644068
  C      -0.241231     -0.321499      4.578383
  C       0.599676     -1.474179      4.000733
  C      -0.418653     -2.434993      3.332595
  C      -2.225744     -1.817003      0.941554
  C      -9.946637      0.612957      3.746878
  C      -9.677956     -0.782204      4.306499
  C      -8.227613     -1.207729      4.066400
  N      -7.932952     -2.562868      4.500413
  C      -8.100710     -2.845341      5.920508
  C      -7.466928     -4.176057      6.300861
  C      -7.768012     -5.220332      5.232095
  C      -7.078287     -4.851486      3.894846
  C      -7.888442     -5.443274      2.698864
  C      -9.335415     -4.892729      2.585087
  C      -9.628729     -4.873751      1.080264
  C      -8.294835     -4.425195      0.475579
  C      -7.246535     -5.190560      1.301695
  C      -7.001555     -3.317306      3.723510
  C      -1.197353    -10.433501      9.320073
  C      -1.808292     -9.046235      9.131899
  C      -2.203223     -8.791878      7.668773
  N      -2.848530     -7.515500      7.378376
  C      -4.228855     -7.394103      7.881227
  C      -4.481238     -6.011537      8.473955
  C      -4.054137     -4.931920      7.482788
  C      -2.593285     -5.092142      6.947649
  C      -1.745601     -3.838777      7.296475
  C      -1.783196     -3.392081      8.794466
  C      -0.317399     -3.139483      9.202225
  C       0.406065     -2.887885      7.873935
  C      -0.244552     -3.913578      6.941633
  C      -2.017435     -6.350389      7.628221
  H      -0.769690      0.256413     -3.581473
  H      -2.008055     -0.931788     -4.038139
  H      -0.478672     -1.475805     -3.318150
  H      -2.612193      0.223882     -1.872033
  H      -1.089063     -0.314919     -1.156571
  H      -3.297428     -2.173319     -2.222800
  H      -1.769657     -2.710984     -1.505637
  H      -4.111358     -0.037123     -0.054517
  H      -5.009999     -1.331138     -0.888379
  H      -5.933767     -0.790165      1.402326
  H      -5.409209     -2.481656      1.271791
  H      -3.762086     -0.173242      2.438052
  H      -4.587025     -1.393503      3.409684
  H      -2.252860     -2.073582      4.382622
  H      -1.162589      0.225942      2.693037
  H      -2.283781      0.331179      4.066103
  H       0.313577      0.624581      4.644014
  H      -0.581409     -0.574055      5.596820
  H       1.298913     -1.084316      3.246384
  H       1.208443     -1.970320      4.769519
  H      -0.446082     -3.417075      3.822343
  H      -0.136114     -2.619101      2.287588
  H      -1.369052     -2.475824      0.736853
  H      -1.813874     -0.788706      1.006793
  H      -9.288306      1.361370      4.213421
  H      -9.775265      0.647873      2.660224
  H     -10.984657      0.920684      3.931627
  H      -9.899731     -0.795025      5.384741
  H     -10.346025     -1.521213      3.835120
  H      -7.549909     -0.487756      4.572051
  H      -8.008526     -1.149230      2.988879
  H      -9.181867     -2.874336      6.144721
  H      -7.670576     -2.020348      6.520611
  H      -6.381097     -4.052690      6.404567
  H      -7.849550     -4.486837      7.283248
  H      -7.431327     -6.219142      5.545811
  H      -8.857312     -5.285592      5.086413
  H      -7.976189     -6.528148      2.862317
  H     -10.055774     -5.497179      3.152548
  H      -9.390241     -3.867380      2.983287
  H      -9.875006     -5.888842      0.727552
  H     -10.471287     -4.218362      0.818477
  H      -8.171450     -3.338445      0.623341
  H      -8.213329     -4.617491     -0.603121
  H      -6.296659     -4.641894      1.381663
  H      -7.012445     -6.150907      0.818676
  H      -5.936478     -3.029002      3.929941
  H      -7.155909     -3.051204      2.669793
  H      -1.909254    -11.222774      9.033660
  H      -0.906843    -10.608497     10.365212
  H      -0.297595    -10.557228      8.698063
  H      -2.695397     -8.936103      9.776729
  H      -1.089387     -8.276013      9.455220
  H      -1.298546     -8.863214      7.038495
  H      -2.881620     -9.594951      7.332532
  H      -4.440251     -8.174072      8.632569
  H      -4.938123     -7.557466      7.045565
  H      -3.952837     -5.905797      9.433803
  H      -5.553518     -5.900636      8.695587
  H      -4.736394     -5.004368      6.624956
  H      -4.197473     -3.930814      7.909362
  H      -2.179542     -3.025149      6.697077
  H      -2.262120     -4.134695      9.446708
  H      -2.375593     -2.470588      8.888330
  H      -0.212205     -2.315037      9.920784
  H       0.102384     -4.041109      9.677151
  H       1.497708     -2.995428      7.943490
  H       0.194959     -1.866165      7.515338
  H       0.166932     -4.909378      7.171447
  H      -0.056907     -3.718053      5.878323
  H      -1.897642     -6.106167      8.702963
  H      -1.001271     -6.582276      7.286097
  N      -4.291951     -2.924671      5.211011
  N      -4.598293     -2.013047      5.982655
  H      -4.130922     -1.113410      5.752591
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.920826870177
  N      -3.173641     -3.563571      2.541113
  C      -3.133961     -4.479459      1.388521
  C      -2.521823     -5.792850      1.820514
  N      -3.240953     -6.288320      3.017277
  C      -4.467831     -7.048255      2.679927
  C      -5.493179     -6.787743      3.772082
  N      -5.667056     -5.331602      3.902999
  Mo     -3.926413     -4.385277      4.191025
  N      -2.643995     -5.240045      5.449051
  C      -1.619606     -6.061327      4.795669
  C      -2.340782     -7.056227      3.908143
  H      -0.996962     -6.603744      5.514599
  H      -0.928782     -5.436798      4.202666
  H      -2.944736     -7.706920      4.554325
  H      -1.650340     -7.680007      3.314644
  H      -6.435434     -7.289770      3.514930
  H      -5.152194     -7.230387      4.725037
  H      -4.857401     -6.669851      1.726393
  H      -4.237730     -8.120809      2.564708
  H      -2.552427     -4.063419      0.560294
  H      -4.146791     -4.646251      0.979428
  H      -1.473698     -5.623434      2.102825
  H      -2.546392     -6.546773      1.015132
  C      -1.210608     -0.698747     -3.277334
  C      -1.837886     -0.594021     -1.888617
  C      -2.510576     -1.913074     -1.477492
  N      -3.152629     -1.957899     -0.165909
  C      -4.334141     -1.117118     -0.040532
  C      -5.043117     -1.428958      1.270583
  C      -4.084515     -1.220172      2.437831
  C      -2.826269     -2.111318      2.333112
  C      -1.799859     -1.737190      3.437574
  C      -1.454961     -0.251966      3.650766
  C      -0.241791     -0.325425      4.582814
  C       0.600423     -1.471716      3.995385
  C      -0.418902     -2.435488      3.333491
  C      -2.216812     -1.820355      0.940173
  C      -9.942168      0.615375      3.676860
  C      -9.677000     -0.775739      4.247625
  C      -8.217641     -1.191430      4.044239
  N      -7.922031     -2.539200      4.496585
  C      -8.110045     -2.809070      5.916223
  C      -7.456155     -4.120750      6.324330
  C      -7.742088     -5.192313      5.278730
  C      -7.073442     -4.840901      3.925638
  C      -7.900104     -5.446796      2.749931
  C      -9.342077     -4.883868      2.636052
  C      -9.648212     -4.897865      1.133724
  C      -8.315432     -4.475328      0.508236
  C      -7.266557     -5.230698      1.343052
  C      -6.994764     -3.309694      3.730631
  C      -1.148238    -10.474397      9.193044
  C      -1.756179     -9.079927      9.056028
  C      -2.216527     -8.797960      7.617261
  N      -2.867492     -7.513887      7.379902
  C      -4.228141     -7.399642      7.933881
  C      -4.475687     -6.002896      8.494332
  C      -4.073056     -4.951614      7.464312
  C      -2.604247     -5.094717      6.944825
  C      -1.770899     -3.837730      7.310978
  C      -1.828858     -3.401461      8.810604
  C      -0.369824     -3.131987      9.233251
  C       0.364452     -2.869086      7.912963
  C      -0.265892     -3.898352      6.970820
  C      -2.026684     -6.354198      7.622140
  H      -0.727668      0.242498     -3.574319
  H      -1.969322     -0.939644     -4.037691
  H      -0.446871     -1.491098     -3.308645
  H      -2.580570      0.219691     -1.876074
  H      -1.064401     -0.325783     -1.150985
  H      -3.276490     -2.173717     -2.228049
  H      -1.754739     -2.719213     -1.503750
  H      -4.085361     -0.031239     -0.062593
  H      -4.988749     -1.318058     -0.902826
  H      -5.922010     -0.775443      1.382551
  H      -5.405684     -2.469453      1.253449
  H      -3.754483     -0.168345      2.430451
  H      -4.587959     -1.386079      3.397780
  H      -2.255811     -2.078032      4.380630
  H      -1.166515      0.229695      2.701758
  H      -2.286388      0.326653      4.076694
  H       0.310675      0.621688      4.653761
  H      -0.579409     -0.586182      5.600080
  H       1.291008     -1.075565      3.236280
  H       1.218306     -1.967585      4.757006
  H      -0.444336     -3.414367      3.829977
  H      -0.139307     -2.626930      2.289042
  H      -1.362647     -2.484059      0.740388
  H      -1.799584     -0.794129      1.004992
  H      -9.300381      1.369874      4.156491
  H      -9.745227      0.648180      2.594477
  H     -10.986467      0.916221      3.835839
  H      -9.924312     -0.787031      5.320380
  H     -10.327799     -1.521684      3.763315
  H      -7.558585     -0.461742      4.560383
  H      -7.974034     -1.138587      2.971794
  H      -9.194294     -2.857689      6.124083
  H      -7.706939     -1.968241      6.512778
  H      -6.373429     -3.976008      6.428752
  H      -7.837447     -4.417256      7.311712
  H      -7.381151     -6.176349      5.612088
  H      -8.831323     -5.285096      5.146975
  H      -7.999108     -6.527084      2.935918
  H     -10.063327     -5.467361      3.224026
  H      -9.383791     -3.849068      3.009677
  H      -9.906215     -5.918596      0.806525
  H     -10.487039     -4.241060      0.863616
  H      -8.181628     -3.386515      0.630650
  H      -8.244420     -4.692421     -0.566473
  H      -6.310926     -4.688841      1.401405
  H      -7.045072     -6.204104      0.880414
  H      -5.928826     -3.019830      3.930548
  H      -7.149568     -3.059001      2.672928
  H      -1.880052    -11.253873      8.931113
  H      -0.806617    -10.667375     10.219350
  H      -0.282284    -10.594605      8.524056
  H      -2.611843     -8.972911      9.742790
  H      -1.016951     -8.320187      9.357781
  H      -1.342957     -8.862837      6.943655
  H      -2.915488     -9.590980      7.299915
  H      -4.402864     -8.159046      8.715963
  H      -4.964594     -7.595426      7.129122
  H      -3.929729     -5.866238      9.440356
  H      -5.544117     -5.891326      8.733564
  H      -4.749099     -5.079175      6.607935
  H      -4.245267     -3.938283      7.849951
  H      -2.203552     -3.023032      6.712167
  H      -2.302139     -4.155879      9.453677
  H      -2.435644     -2.489526      8.905633
  H      -0.281503     -2.307928      9.954538
  H       0.055895     -4.029517      9.710585
  H       1.456393     -2.965224      7.993632
  H       0.146327     -1.848530      7.554706
  H       0.152974     -4.891026      7.200867
  H      -0.070064     -3.696896      5.909994
  H      -1.894076     -6.111053      8.695634
  H      -1.015864     -6.591603      7.268586
  N      -4.295866     -2.917988      5.210881
  N      -4.605896     -2.013244      5.986348
  H      -4.149647     -1.109273      5.752823
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921040790075
  N      -3.167091     -3.561049      2.537073
  C      -3.138323     -4.476856      1.384192
  C      -2.523888     -5.790860      1.813933
  N      -3.234442     -6.285994      3.016374
  C      -4.460999     -7.049418      2.687417
  C      -5.483359     -6.785947      3.780770
  N      -5.661255     -5.328943      3.900814
  Mo     -3.922326     -4.380315      4.185876
  N      -2.641210     -5.233184      5.444501
  C      -1.612838     -6.049162      4.792666
  C      -2.327842     -7.049395      3.904399
  H      -0.985005     -6.586516      5.511031
  H      -0.926439     -5.420818      4.198513
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  H      -1.634944     -7.667525      3.308167
  H      -6.423617     -7.294385      3.529654
  H      -5.138213     -7.222024      4.735958
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  H      -4.230197     -8.122279      2.577118
  H      -2.560957     -4.062390      0.552021
  H      -4.154900     -4.641425      0.983280
  H      -1.474004     -5.619651      2.088937
  H      -2.553185     -6.545125      1.008976
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  C      -1.781016     -1.740927      3.433674
  C      -1.427814     -0.257255      3.644296
  C      -0.209929     -0.335080      4.569934
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  C      -0.403772     -2.448634      3.331411
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  C      -9.942950      0.605925      3.649217
  C      -9.684853     -0.789332      4.212560
  C      -8.216409     -1.192677      4.047943
  N      -7.923518     -2.540815      4.498426
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  C      -7.470080     -4.116978      6.335520
  C      -7.727254     -5.198864      5.294111
  C      -7.070128     -4.844459      3.935955
  C      -7.908673     -5.454167      2.771360
  C      -9.345609     -4.878652      2.658595
  C      -9.662562     -4.914365      1.158924
  C      -8.330697     -4.513714      0.517993
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  C      -1.722177     -9.096001      8.998127
  C      -2.267467     -8.790559      7.594422
  N      -2.910456     -7.494728      7.411841
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  C       0.339741     -2.862536      7.937288
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  C      -2.045572     -6.348177      7.626232
  H      -0.700718      0.243542     -3.566398
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  H      -2.554418      0.230838     -1.868893
  H      -1.043918     -0.332177     -1.145931
  H      -3.275320     -2.152815     -2.229527
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  H      -0.432266     -3.420044      3.842401
  H      -0.130668     -2.657603      2.288888
  H      -1.359057     -2.493911      0.732664
  H      -1.776293     -0.800228      1.002954
  H      -9.321718      1.359575      4.156497
  H      -9.713087      0.652006      2.573838
  H     -10.993859      0.897528      3.779343
  H      -9.963091     -0.814964      5.277447
  H     -10.315519     -1.534621      3.701437
  H      -7.579519     -0.461805      4.589401
  H      -7.941834     -1.127550      2.983799
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  H      -8.019326     -6.530902      2.969918
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  H      -9.932505     -5.937669      0.849880
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  H      -8.268506     -4.749737     -0.553298
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  H      -7.069459     -6.245137      0.910448
  H      -5.928388     -3.021388      3.942819
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  H      -0.717936    -10.706725     10.080514
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  H      -2.532865     -8.988153      9.737915
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  H      -1.440398     -8.863703      6.864528
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  H      -4.356873     -8.084995      8.872470
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  H      -2.212878     -3.015990      6.713952
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  H       0.017002     -4.020518      9.733818
  H       1.431023     -2.956178      8.029231
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  H       0.137723     -4.886065      7.224757
  H      -0.073299     -3.692895      5.931160
  H      -1.891152     -6.095499      8.694477
  H      -1.045444     -6.606616      7.259021
  N      -4.304461     -2.915768      5.203668
  N      -4.618314     -2.013966      5.981464
  H      -4.180696     -1.104212      5.736549
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921213637029
  N      -3.180309     -3.552352      2.551412
  C      -3.172825     -4.467924      1.398076
  C      -2.558274     -5.785341      1.818865
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  N      -5.669294     -5.314640      3.933857
  Mo     -3.925270     -4.369031      4.206507
  N      -2.635000     -5.226681      5.453276
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  C      -2.337155     -7.040655      3.908297
  H      -0.974530     -6.576990      5.496562
  H      -0.936094     -5.410215      4.184734
  H      -2.928266     -7.696850      4.561059
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  H      -5.144666     -7.205135      4.774572
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  H      -1.503759     -5.618812      2.078497
  H      -2.602460     -6.539191      1.014279
  C      -1.175445     -0.722585     -3.264042
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  C      -7.077337     -4.824925      3.952279
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  C      -1.789236     -3.841526      7.339964
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  C      -2.024144     -6.363970      7.621025
  H      -0.681591      0.212960     -3.560927
  H      -1.933430     -0.957314     -4.027068
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  H      -2.541485      0.212915     -1.870294
  H      -1.034186     -0.346523     -1.138150
  H      -3.262536     -2.172405     -2.218523
  H      -1.749207     -2.734102     -1.490198
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  H      -5.903067     -0.745144      1.386670
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  H      -3.732398     -0.153469      2.437084
  H      -4.576791     -1.364958      3.404213
  H      -2.252631     -2.065613      4.391519
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  H      -2.269205      0.334443      4.083989
  H       0.329759      0.623302      4.655277
  H      -0.560935     -0.581572      5.605001
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  H      -0.136899     -2.652881      2.312680
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  H      -9.304126      1.393144      4.044039
  H      -9.682497      0.659256      2.470217
  H     -10.974306      0.931375      3.658205
  H      -9.963807     -0.759267      5.196431
  H     -10.307253     -1.503939      3.630038
  H      -7.573211     -0.428979      4.521787
  H      -7.925113     -1.120871      2.925391
  H      -9.246236     -2.824629      6.053361
  H      -7.790293     -1.903229      6.477967
  H      -6.414719     -3.889414      6.460152
  H      -7.892670     -4.331680      7.319342
  H      -7.364097     -6.119304      5.672584
  H      -8.830533     -5.273944      5.175251
  H      -8.011610     -6.531270      3.005719
  H     -10.072166     -5.465425      3.304021
  H      -9.397622     -3.852947      3.034565
  H      -9.948661     -5.984573      0.898504
  H     -10.534259     -4.308191      0.917725
  H      -8.240622     -3.451047      0.623059
  H      -8.311035     -4.793058     -0.531901
  H      -6.351495     -4.716477      1.412474
  H      -7.075877     -6.250380      0.938567
  H      -5.929637     -3.006361      3.932177
  H      -7.133485     -3.066863      2.660194
  H      -1.796135    -11.299097      8.772872
  H      -0.647723    -10.744170     10.009041
  H      -0.228960    -10.618600      8.287789
  H      -2.486236     -9.050105      9.695875
  H      -0.922147     -8.373257      9.232520
  H      -1.396084     -8.862862      6.825154
  H      -2.948942     -9.587129      7.264874
  H      -4.306917     -8.133621      8.858743
  H      -4.981097     -7.677055      7.280474
  H      -3.905470     -5.812532      9.463292
  H      -5.527124     -5.887575      8.780305
  H      -4.746577     -5.173271      6.600194
  H      -4.290567     -3.957113      7.790360
  H      -2.224899     -3.020808      6.751504
  H      -2.314479     -4.205537      9.475124
  H      -2.487064     -2.533935      8.955178
  H      -0.334533     -2.315322     10.001604
  H       0.033476     -4.029122      9.748446
  H       1.422721     -2.933116      8.044539
  H       0.098273     -1.833242      7.606780
  H       0.146744     -4.873291      7.233133
  H      -0.082039     -3.672912      5.949415
  H      -1.871777     -6.123491      8.692117
  H      -1.021833     -6.608192      7.251371
  N      -4.290300     -2.903609      5.228986
  N      -4.587460     -1.999000      6.010153
  H      -4.170398     -1.085865      5.741220
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921285242696
  N      -3.169342     -3.555064      2.544553
  C      -3.155316     -4.473958      1.394054
  C      -2.540193     -5.789356      1.820491
  N      -3.243060     -6.281643      3.028681
  C      -4.472557     -7.044912      2.709507
  C      -5.488199     -6.775629      3.808115
  N      -5.660733     -5.317807      3.924431
  Mo     -3.918350     -4.370009      4.198703
  N      -2.630700     -5.226050      5.449953
  C      -1.607284     -6.039803      4.788073
  C      -2.331455     -7.043674      3.912366
  H      -0.967588     -6.572970      5.498539
  H      -0.931291     -5.411702      4.182171
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  H      -1.488093     -5.619687      2.087690
  H      -2.576731     -6.544542      1.016803
  C      -1.144234     -0.691212     -3.259704
  C      -1.779758     -0.584510     -1.875025
  C      -2.471489     -1.896659     -1.473574
  N      -3.122223     -1.939722     -0.165681
  C      -4.294922     -1.086124     -0.042422
  C      -5.016500     -1.401005      1.261290
  C      -4.064549     -1.206842      2.436427
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  C      -0.228088     -0.318464      4.584339
  C       0.612087     -1.465458      3.997002
  C      -0.411030     -2.438420      3.355508
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  C      -6.989513     -3.300552      3.730153
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  C      -4.483676     -5.988331      8.514961
  C      -4.090141     -4.977460      7.440131
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  C      -1.788147     -3.846197      7.335918
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  H      -0.648350      0.245394     -3.549777
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  H      -1.725649     -2.712196     -1.499436
  H      -4.034283     -0.002930     -0.053561
  H      -4.945420     -1.272820     -0.910953
  H      -5.891428     -0.742157      1.371822
  H      -5.385056     -2.438973      1.235108
  H      -3.727951     -0.157204      2.438943
  H      -4.575765     -1.377815      3.392149
  H      -2.253613     -2.066008      4.386889
  H      -1.153507      0.231421      2.702339
  H      -2.272266      0.333899      4.077597
  H       0.324627      0.628621      4.653136
  H      -0.564746     -0.577552      5.602437
  H       1.290873     -1.071289      3.226132
  H       1.241403     -1.953113      4.754655
  H      -0.441160     -3.404268      3.876126
  H      -0.132320     -2.657453      2.316279
  H      -1.348834     -2.501903      0.749844
  H      -1.753120     -0.804402      1.016093
  H      -9.334538      1.376881      4.019894
  H      -9.701413      0.631010      2.448961
  H     -10.999320      0.898265      3.631398
  H      -9.977382     -0.775409      5.182157
  H     -10.311679     -1.530924      3.618936
  H      -7.588333     -0.427452      4.509572
  H      -7.931782     -1.133582      2.917301
  H      -9.239745     -2.844164      6.055427
  H      -7.803949     -1.887658      6.473998
  H      -6.382070     -3.847567      6.447855
  H      -7.838176     -4.303533      7.337812
  H      -7.311998     -6.105002      5.703266
  H      -8.796635     -5.284415      5.217855
  H      -8.020233     -6.536412      3.042006
  H     -10.073442     -5.463684      3.371531
  H      -9.399859     -3.854427      3.079482
  H      -9.991382     -5.999067      0.967247
  H     -10.575442     -4.322183      0.986109
  H      -8.285701     -3.468404      0.647004
  H      -8.377959     -4.816786     -0.499167
  H      -6.385077     -4.730255      1.411170
  H      -7.117889     -6.266533      0.956635
  H      -5.925522     -3.005561      3.936946
  H      -7.128210     -3.075088      2.663764
  H      -1.819466    -11.307104      8.754453
  H      -0.667421    -10.760202      9.990611
  H      -0.250764    -10.629890      8.269539
  H      -2.497922     -9.059153      9.690700
  H      -0.935074     -8.385226      9.219771
  H      -1.423010     -8.870363      6.815334
  H      -2.977597     -9.587174      7.260456
  H      -4.312240     -8.117894      8.876546
  H      -4.995606     -7.695704      7.292885
  H      -3.944919     -5.796782      9.455196
  H      -5.553823     -5.878590      8.746388
  H      -4.748793     -5.164245      6.578956
  H      -4.292059     -3.952270      7.775971
  H      -2.215424     -3.026404      6.740608
  H      -2.311562     -4.194294      9.474195
  H      -2.493507     -2.528812      8.939808
  H      -0.341194     -2.283312      9.977639
  H       0.031385     -4.000200      9.756039
  H       1.423439     -2.936270      8.036681
  H       0.102312     -1.841239      7.577763
  H       0.143697     -4.887402      7.252948
  H      -0.075816     -3.706768      5.948826
  H      -1.884671     -6.126771      8.691647
  H      -1.033667     -6.616766      7.253292
  N      -4.289144     -2.904544      5.218993
  N      -4.588840     -2.000152      6.004614
  H      -4.180838     -1.082687      5.734888
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921304258267
  N      -3.174077     -3.552956      2.548687
  C      -3.158797     -4.476004      1.401628
  C      -2.539765     -5.788374      1.832335
  N      -3.243072     -6.279748      3.040464
  C      -4.470185     -7.046377      2.719705
  C      -5.488515     -6.777002      3.815096
  N      -5.664583     -5.319231      3.927704
  Mo     -3.923931     -4.366176      4.204180
  N      -2.637458     -5.217408      5.461370
  C      -1.611555     -6.030865      4.802927
  C      -2.331549     -7.038064      3.927426
  H      -0.971839     -6.561384      5.515724
  H      -0.935997     -5.403069      4.196293
  H      -2.927997     -7.689695      4.580058
  H      -1.642136     -7.659894      3.331192
  H      -6.430493     -7.285325      3.570123
  H      -5.142177     -7.208969      4.771596
  H      -4.867011     -6.678402      1.765201
  H      -4.238380     -8.119536      2.613383
  H      -2.591842     -4.067016      0.559944
  H      -4.180764     -4.643247      1.015583
  H      -1.488671     -5.613712      2.100395
  H      -2.572353     -6.545594      1.030352
  C      -1.173128     -0.722108     -3.277830
  C      -1.801812     -0.606059     -1.890830
  C      -2.493749     -1.914407     -1.477679
  N      -3.137782     -1.947227     -0.166591
  C      -4.309333     -1.092723     -0.042606
  C      -5.025429     -1.403003      1.265076
  C      -4.069301     -1.205031      2.436277
  C      -2.817005     -2.105126      2.334112
  C      -1.790829     -1.727924      3.438646
  C      -1.444993     -0.241521      3.643277
  C      -0.226920     -0.308925      4.568917
  C       0.612913     -1.455342      3.980099
  C      -0.411088     -2.432004      3.345988
  C      -2.201976     -1.826053      0.941250
  C      -9.920697      0.630235      3.580282
  C      -9.676231     -0.757936      4.166904
  C      -8.211253     -1.176922      4.011231
  N      -7.932652     -2.523460      4.478800
  C      -8.160178     -2.783477      5.894915
  C      -7.489345     -4.073978      6.341895
  C      -7.734779     -5.171226      5.313934
  C      -7.073174     -4.833204      3.953437
  C      -7.914428     -5.458438      2.797441
  C      -9.353155     -4.886683      2.683234
  C      -9.676170     -4.943498      1.185810
  C      -8.348053     -4.550187      0.532307
  C      -7.293665     -5.282617      1.380951
  C      -6.992991     -3.304425      3.738051
  C      -1.071311    -10.526695      8.987550
  C      -1.700615     -9.136343      8.943489
  C      -2.256194     -8.805605      7.549645
  N      -2.904474     -7.509349      7.395820
  C      -4.225216     -7.408956      8.036319
  C      -4.491355     -5.985192      8.521741
  C      -4.095565     -4.966700      7.454693
  C      -2.617753     -5.094830      6.958875
  C      -1.791322     -3.841090      7.350379
  C      -1.848011     -3.430704      8.856451
  C      -0.393162     -3.119783      9.269572
  C       0.331800     -2.849406      7.945229
  C      -0.286446     -3.890243      7.008374
  C      -2.045042     -6.362572      7.628970
  H      -0.677162      0.211939     -3.575907
  H      -1.933189     -0.954977     -4.039382
  H      -0.419763     -1.524499     -3.305533
  H      -2.533473      0.217743     -1.881065
  H      -1.026306     -0.346608     -1.152253
  H      -3.261821     -2.165531     -2.229268
  H      -1.749655     -2.731602     -1.502164
  H      -4.048511     -0.009614     -0.058923
  H      -4.963298     -1.282695     -0.907823
  H      -5.900936     -0.745339      1.377146
  H      -5.391280     -2.441663      1.244015
  H      -3.732572     -0.155514      2.434998
  H      -4.578110     -1.373824      3.393551
  H      -2.250570     -2.060507      4.382765
  H      -1.162678      0.236788      2.690559
  H      -2.274900      0.337990      4.071040
  H       0.324302      0.639334      4.633618
  H      -0.558571     -0.566525      5.588960
  H       1.286664     -1.061078      3.204863
  H       1.246972     -1.939958      4.735710
  H      -0.437981     -3.396149      3.870063
  H      -0.135805     -2.654459      2.306730
  H      -1.361238     -2.506995      0.742219
  H      -1.762560     -0.808761      1.005205
  H      -9.297232      1.387881      4.078766
  H      -9.683511      0.656041      2.505814
  H     -10.970191      0.931556      3.698835
  H      -9.955640     -0.765018      5.231726
  H     -10.313497     -1.504687      3.666087
  H      -7.568844     -0.445345      4.545084
  H      -7.933153     -1.127723      2.947222
  H      -9.249820     -2.853003      6.066039
  H      -7.798283     -1.926541      6.494574
  H      -6.412666     -3.905794      6.468909
  H      -7.888495     -4.360796      7.325281
  H      -7.345378     -6.137144      5.667927
  H      -8.819323     -5.300354      5.177292
  H      -8.021552     -6.532895      3.010188
  H     -10.073399     -5.445308      3.296004
  H      -9.379379     -3.840977      3.026456
  H      -9.947909     -5.971295      0.893696
  H     -10.512812     -4.288106      0.905490
  H      -8.208896     -3.458675      0.613387
  H      -8.290489     -4.805421     -0.534887
  H      -6.337178     -4.741523      1.418515
  H      -7.075731     -6.268939      0.944497
  H      -5.930869     -3.011461      3.955806
  H      -7.125828     -3.065993      2.673418
  H      -1.809087    -11.304242      8.737017
  H      -0.669596    -10.756570      9.984097
  H      -0.242830    -10.610845      8.267048
  H      -2.509870     -9.070382      9.689111
  H      -0.952510     -8.377784      9.225788
  H      -1.430815     -8.863599      6.816400
  H      -2.986171     -9.580474      7.257451
  H      -4.312015     -8.112482      8.885414
  H      -5.001971     -7.699424      7.302416
  H      -3.953441     -5.796225      9.463388
  H      -5.561456     -5.875549      8.753257
  H      -4.756890     -5.136276      6.592509
  H      -4.289510     -3.944802      7.804796
  H      -2.225295     -3.015704      6.767676
  H      -2.285114     -4.213137      9.490950
  H      -2.486927     -2.543929      8.975238
  H      -0.322328     -2.288296      9.984245
  H       0.056566     -4.002313      9.752547
  H       1.425393     -2.928165      8.022709
  H       0.097180     -1.834090      7.583116
  H       0.141011     -4.878323      7.241962
  H      -0.092722     -3.690640      5.946590
  H      -1.899638     -6.126125      8.702266
  H      -1.041284     -6.610090      7.265033
  N      -4.295294     -2.898143      5.219592
  N      -4.592379     -1.986053      5.998149
  H      -4.178374     -1.072911      5.723393
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921284012149
  N      -3.181641     -3.548602      2.554567
  C      -3.177097     -4.467636      1.404283
  C      -2.552763     -5.780595      1.825571
  N      -3.245893     -6.276859      3.038115
  C      -4.471696     -7.049071      2.724154
  C      -5.487914     -6.781347      3.822616
  N      -5.665923     -5.323922      3.934459
  Mo     -3.928038     -4.366985      4.208408
  N      -2.636910     -5.216207      5.459718
  C      -1.607683     -6.019893      4.794516
  C      -2.324424     -7.030689      3.919342
  H      -0.959063     -6.545657      5.502757
  H      -0.940385     -5.385076      4.186235
  H      -2.912991     -7.687926      4.573221
  H      -1.632869     -7.645979      3.318431
  H      -6.429589     -7.291316      3.580385
  H      -5.137862     -7.211728      4.778508
  H      -4.873481     -6.684488      1.770374
  H      -4.235997     -8.121430      2.619130
  H      -2.620278     -4.053930      0.557801
  H      -4.202932     -4.635398      1.028419
  H      -1.499809     -5.605420      2.085600
  H      -2.590998     -6.535351      1.021540
  C      -1.188990     -0.712220     -3.266931
  C      -1.818664     -0.600263     -1.880002
  C      -2.503688     -1.912670     -1.468175
  N      -3.147380     -1.949665     -0.157281
  C      -4.322986     -1.100436     -0.033715
  C      -5.037128     -1.410694      1.275198
  C      -4.080001     -1.204177      2.444339
  C      -2.825698     -2.101195      2.342551
  C      -1.799515     -1.726684      3.448473
  C      -1.443871     -0.242122      3.650024
  C      -0.228344     -0.315718      4.578686
  C       0.604747     -1.469875      3.995409
  C      -0.424773     -2.441595      3.362848
  C      -2.211133     -1.823730      0.949625
  C      -9.854180      0.655517      3.500993
  C      -9.624699     -0.726134      4.108636
  C      -8.163573     -1.161621      3.962295
  N      -7.898784     -2.502499      4.452388
  C      -8.129162     -2.739013      5.872239
  C      -7.462129     -4.023185      6.340844
  C      -7.722803     -5.140167      5.337550
  C      -7.071751     -4.832406      3.964148
  C      -7.925422     -5.470327      2.824275
  C      -9.362133     -4.893288      2.709656
  C      -9.694613     -4.972526      1.215395
  C      -8.368833     -4.595563      0.547905
  C      -7.312361     -5.319501      1.401381
  C      -6.977053     -3.309589      3.719601
  C      -1.027715    -10.546787      8.904088
  C      -1.656893     -9.155591      8.891896
  C      -2.256284     -8.813025      7.519131
  N      -2.908036     -7.515066      7.395823
  C      -4.209065     -7.421440      8.075241
  C      -4.470952     -5.990809      8.542781
  C      -4.104243     -4.991305      7.450023
  C      -2.623482     -5.103495      6.958144
  C      -1.812511     -3.844440      7.362041
  C      -1.896239     -3.437419      8.867209
  C      -0.451462     -3.107403      9.301246
  C       0.291279     -2.832846      7.987429
  C      -0.302646     -3.880242      7.042163
  C      -2.046386     -6.370061      7.627496
  H      -0.697992      0.224649     -3.564453
  H      -1.947549     -0.948861     -4.028811
  H      -0.431317     -1.510532     -3.294772
  H      -2.554736      0.219588     -1.869907
  H      -1.044772     -0.337231     -1.140955
  H      -3.270619     -2.167056     -2.219865
  H      -1.755405     -2.725928     -1.493022
  H      -4.067500     -0.016066     -0.052522
  H      -4.976472     -1.295349     -0.898199
  H      -5.916281     -0.757369      1.386422
  H      -5.397506     -2.451434      1.256703
  H      -3.747291     -0.153469      2.437827
  H      -4.585201     -1.371337      3.403711
  H      -2.263904     -2.052847      4.392282
  H      -1.156127      0.231990      2.696899
  H      -2.270592      0.344209      4.074595
  H       0.329545      0.628778      4.641902
  H      -0.564282     -0.567770      5.598648
  H       1.282270     -1.082692      3.219879
  H       1.234061     -1.956436      4.753710
  H      -0.460681     -3.402553      3.892488
  H      -0.148242     -2.671948      2.325745
  H      -1.370186     -2.504931      0.752617
  H      -1.773451     -0.805603      1.010404
  H      -9.224279      1.414352      3.989438
  H      -9.614638      0.662773      2.426765
  H     -10.900875      0.968892      3.612803
  H      -9.906026     -0.715048      5.172987
  H     -10.268250     -1.473834      3.617462
  H      -7.515143     -0.428207      4.486263
  H      -7.882144     -1.132128      2.898279
  H      -9.219340     -2.803555      6.044186
  H      -7.765363     -1.872865      6.456983
  H      -6.383513     -3.857285      6.456263
  H      -7.855612     -4.286621      7.333003
  H      -7.335243     -6.101109      5.706634
  H      -8.809576     -5.265295      5.214156
  H      -8.037140     -6.540611      3.054685
  H     -10.081413     -5.438325      3.335626
  H      -9.381209     -3.842290      3.036045
  H      -9.972621     -6.003685      0.941478
  H     -10.530078     -4.317954      0.929596
  H      -8.224705     -3.503554      0.611334
  H      -8.319020     -4.867566     -0.515500
  H      -6.353496     -4.781239      1.425136
  H      -7.100768     -6.313342      0.979191
  H      -5.908828     -3.026387      3.923123
  H      -7.115364     -3.090554      2.651588
  H      -1.773785    -11.321658      8.670187
  H      -0.595344    -10.785589      9.885647
  H      -0.222277    -10.625808      8.157468
  H      -2.440829     -9.095559      9.664557
  H      -0.898963     -8.400136      9.155733
  H      -1.453908     -8.866109      6.760330
  H      -2.995622     -9.585079      7.243710
  H      -4.265325     -8.109206      8.939967
  H      -5.002826     -7.732568      7.368622
  H      -3.910943     -5.781687      9.467563
  H      -5.535712     -5.881165      8.797804
  H      -4.763587     -5.196921      6.594676
  H      -4.319387     -3.965291      7.776082
  H      -2.244639     -3.021503      6.774221
  H      -2.331420     -4.227987      9.493812
  H      -2.549748     -2.560341      8.978318
  H      -0.401696     -2.272446     10.013613
  H       0.001340     -3.982451      9.794716
  H       1.384172     -2.901543      8.082239
  H       0.053367     -1.820226      7.619910
  H       0.130429     -4.864111      7.283462
  H      -0.095085     -3.679124      5.983134
  H      -1.897611     -6.134392      8.700792
  H      -1.044061     -6.617348      7.259813
  N      -4.303752     -2.904128      5.229727
  N      -4.601019     -2.000085      6.013742
  H      -4.189999     -1.084506      5.743266
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921322573388
  N      -3.176791     -3.545296      2.545430
  C      -3.172590     -4.464459      1.394901
  C      -2.553611     -5.779712      1.816832
  N      -3.250808     -6.273728      3.027811
  C      -4.478557     -7.040704      2.711122
  C      -5.493955     -6.771621      3.809497
  N      -5.668293     -5.314164      3.923043
  Mo     -3.926916     -4.361606      4.199051
  N      -2.638366     -5.216005      5.450232
  C      -1.613245     -6.025109      4.784794
  C      -2.334307     -7.032444      3.909788
  H      -0.967278     -6.553692      5.493015
  H      -0.942834     -5.393834      4.176513
  H      -2.926788     -7.686556      4.563292
  H      -1.645360     -7.651243      3.309604
  H      -6.437472     -7.278023      3.565970
  H      -5.145625     -7.204247      4.764954
  H      -4.878322     -6.672428      1.757988
  H      -4.246523     -8.113585      2.603874
  H      -2.612663     -4.052735      0.549777
  H      -4.197965     -4.628718      1.016428
  H      -1.500475     -5.608561      2.078672
  H      -2.593310     -6.534063      1.012528
  C      -1.106398     -0.737998     -3.260566
  C      -1.749160     -0.617089     -1.880419
  C      -2.449399     -1.922638     -1.472253
  N      -3.106718     -1.950722     -0.167873
  C      -4.275629     -1.090503     -0.058492
  C      -5.006166     -1.389220      1.244177
  C      -4.059487     -1.193037      2.423768
  C      -2.810840     -2.099475      2.334701
  C      -1.790371     -1.727548      3.446485
  C      -1.441583     -0.242472      3.656476
  C      -0.226426     -0.315054      4.585710
  C       0.612611     -1.461566      3.996189
  C      -0.411763     -2.434329      3.356802
  C      -2.180986     -1.827669      0.947787
  C      -9.948065      0.622791      3.564299
  C      -9.690939     -0.757894      4.163112
  C      -8.227303     -1.174261      3.990714
  N      -7.938384     -2.514369      4.470131
  C      -8.151832     -2.760725      5.891071
  C      -7.467695     -4.040617      6.345756
  C      -7.721463     -5.152246      5.335267
  C      -7.077188     -4.828113      3.962825
  C      -7.930465     -5.468317      2.824688
  C      -9.376466     -4.911558      2.730668
  C      -9.721571     -4.976025      1.238491
  C      -8.407236     -4.572503      0.563640
  C      -7.333462     -5.293043      1.397745
  C      -7.007140     -3.301872      3.727025
  C      -1.044484    -10.540565      8.926061
  C      -1.667390     -9.146623      8.903469
  C      -2.259358     -8.809361      7.526143
  N      -2.908312     -7.510686      7.392755
  C      -4.212797     -7.410443      8.066405
  C      -4.472628     -5.979723      8.533698
  C      -4.098347     -4.979520      7.443988
  C      -2.619456     -5.099391      6.948123
  C      -1.802508     -3.841647      7.343770
  C      -1.883411     -3.423325      8.846145
  C      -0.437188     -3.094614      9.276291
  C       0.305540     -2.834026      7.959646
  C      -0.293114     -3.887147      7.023877
  C      -2.042681     -6.366319      7.617099
  H      -0.604448      0.193877     -3.555425
  H      -1.859148     -0.970168     -4.029535
  H      -0.355310     -1.542780     -3.278671
  H      -2.478383      0.208905     -1.879894
  H      -0.980641     -0.358634     -1.134210
  H      -3.210746     -2.172473     -2.231075
  H      -1.707780     -2.742226     -1.487448
  H      -4.009684     -0.008729     -0.078382
  H      -4.922120     -1.282144     -0.928930
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  H      -3.718042     -0.145090      2.422615
  H      -4.576592     -1.357388      3.377491
  H      -2.254620     -2.062564      4.387353
  H      -1.155161      0.238065      2.706193
  H      -2.271393      0.337784      4.083341
  H       0.326719      0.631811      4.654542
  H      -0.561522     -0.574666      5.604074
  H       1.289042     -1.066593      3.223683
  H       1.243517     -1.949551      4.752177
  H      -0.442503     -3.399001      3.879539
  H      -0.133957     -2.656008      2.317950
  H      -1.340825     -2.512833      0.760759
  H      -1.739674     -0.811345      1.011401
  H      -9.318904      1.387790      4.044002
  H      -9.727824      0.636303      2.486011
  H     -10.996334      0.922945      3.695780
  H      -9.954596     -0.753923      5.232006
  H     -10.333079     -1.512022      3.679945
  H      -7.579129     -0.435149      4.506750
  H      -7.965178     -1.137589      2.922219
  H      -9.239453     -2.837132      6.073223
  H      -7.790588     -1.894364      6.476914
  H      -6.390667     -3.863824      6.455614
  H      -7.851869     -4.316085      7.338246
  H      -7.324789     -6.112784      5.695609
  H      -8.807544     -5.285724      5.213251
  H      -8.022472     -6.542704      3.045573
  H     -10.081618     -5.475335      3.356152
  H      -9.407895     -3.865172      3.071246
  H      -9.988054     -6.007276      0.953778
  H     -10.568476     -4.329413      0.968806
  H      -8.276341     -3.479533      0.640083
  H      -8.363843     -4.830071     -0.503634
  H      -6.381600     -4.742816      1.418849
  H      -7.113492     -6.278921      0.961507
  H      -5.943015     -3.001786      3.925675
  H      -7.155795     -3.078989      2.661336
  H      -1.793235    -11.313437      8.694089
  H      -0.616735    -10.775499      9.910555
  H      -0.236857    -10.627783      8.182768
  H      -2.454028     -9.078768      9.672684
  H      -0.906968     -8.393275      9.166072
  H      -1.452870     -8.867353      6.772077
  H      -2.998387     -9.581507      7.250340
  H      -4.276493     -8.098355      8.930398
  H      -5.004053     -7.718222      7.355795
  H      -3.915943     -5.773692      9.460812
  H      -5.538079     -5.867221      8.784740
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  H      -4.306438     -3.953222      7.773526
  H      -2.230737     -3.020777      6.750114
  H      -2.320167     -4.207811      9.478958
  H      -2.534166     -2.543548      8.951588
  H      -0.384052     -2.253579      9.981183
  H       0.012875     -3.966815      9.777214
  H       1.398211     -2.906117      8.054261
  H       0.071102     -1.823680      7.583556
  H       0.135496     -4.870866      7.273940
  H      -0.084833     -3.696417      5.963224
  H      -1.887094     -6.128745      8.688594
  H      -1.043031     -6.616632      7.244195
  N      -4.294104     -2.897773      5.221952
  N      -4.585904     -1.992872      6.006123
  H      -4.162680     -1.081411      5.740278
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921306693013
  N      -3.171294     -3.553288      2.554418
  C      -3.159053     -4.475613      1.406080
  C      -2.539808     -5.789230      1.833022
  N      -3.239594     -6.281650      3.043398
  C      -4.465576     -7.052079      2.727093
  C      -5.482778     -6.782232      3.824041
  N      -5.660052     -5.324601      3.932333
  Mo     -3.920745     -4.368554      4.208735
  N      -2.631160     -5.216173      5.463354
  C      -1.604831     -6.026924      4.801566
  C      -2.324246     -7.036948      3.929121
  H      -0.960056     -6.553357      5.512693
  H      -0.933809     -5.397175      4.192177
  H      -2.917633     -7.689612      4.583503
  H      -1.634040     -7.657187      3.332108
  H      -6.424811     -7.291589      3.581673
  H      -5.133968     -7.210768      4.781272
  H      -4.864832     -6.687125      1.772640
  H      -4.231089     -8.124777      2.622712
  H      -2.595970     -4.064479      0.562863
  H      -4.181865     -4.642698      1.022345
  H      -1.487453     -5.616457      2.097050
  H      -2.576531     -6.545598      1.030451
  C      -1.172748     -0.692322     -3.261430
  C      -1.803172     -0.585334     -1.874472
  C      -2.491261     -1.898192     -1.468871
  N      -3.136673     -1.939715     -0.158632
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  C      -5.027818     -1.406311      1.273777
  C      -4.072693     -1.208462      2.445672
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  C      -1.450727     -0.238578      3.652670
  C      -0.234941     -0.303152      4.581685
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  C      -9.913585      0.622313      3.504702
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  N      -7.930991     -2.520794      4.451273
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  C      -7.723525     -5.153673      5.328294
  C      -7.067979     -4.835430      3.960305
  C      -7.920770     -5.471575      2.817955
  C      -9.364090     -4.907901      2.721520
  C      -9.707467     -4.970116      1.228837
  C      -8.390657     -4.571896      0.556221
  C      -7.321251     -5.297597      1.391733
  C      -6.986905     -3.309231      3.726681
  C      -1.092041    -10.549957      8.960875
  C      -1.708599     -9.153400      8.926326
  C      -2.266570     -8.811519      7.536055
  N      -2.908146     -7.510474      7.389268
  C      -4.227708     -7.405138      8.035230
  C      -4.488623     -5.981226      8.521360
  C      -4.085652     -4.962277      7.458226
  C      -2.608185     -5.096601      6.960277
  C      -1.775176     -3.846551      7.349551
  C      -1.835049     -3.426925      8.853047
  C      -0.381595     -3.108033      9.265905
  C       0.347916     -2.855578      7.940382
  C      -0.269668     -3.906247      7.014185
  C      -2.038443     -6.369890      7.621625
  H      -0.679556      0.244830     -3.554349
  H      -1.931239     -0.923891     -4.024931
  H      -0.416728     -1.492086     -3.292352
  H      -2.537590      0.235926     -1.861157
  H      -1.029299     -0.327226     -1.133780
  H      -3.257702     -2.147810     -2.222600
  H      -1.744476     -2.712808     -1.496598
  H      -4.054914     -0.005916     -0.045568
  H      -4.964013     -1.279988     -0.898817
  H      -5.905566     -0.751594      1.387329
  H      -5.390611     -2.445916      1.249608
  H      -3.739571     -0.157776      2.447032
  H      -4.580704     -1.381484      3.402595
  H      -2.255430     -2.058149      4.392109
  H      -1.166750      0.239066      2.700130
  H      -2.282489      0.340404      4.077595
  H       0.315193      0.645776      4.646025
  H      -0.568871     -0.559113      5.601457
  H       1.284223     -1.056139      3.224190
  H       1.238934     -1.933045      4.756093
  H      -0.440540     -3.391760      3.884708
  H      -0.134331     -2.650172      2.321994
  H      -1.361012     -2.501401      0.750610
  H      -1.763449     -0.803429      1.017227
  H      -9.284377      1.387324      3.984324
  H      -9.683272      0.626106      2.428448
  H     -10.961224      0.929704      3.624077
  H      -9.945415     -0.741445      5.182403
  H     -10.311410     -1.509518      3.632214
  H      -7.560278     -0.442995      4.481847
  H      -7.932359     -1.150982      2.896853
  H      -9.245458     -2.835170      6.044537
  H      -7.800218     -1.890994      6.457221
  H      -6.397468     -3.861794      6.449592
  H      -7.863071     -4.308843      7.327779
  H      -7.331874     -6.113568      5.695628
  H      -8.808760     -5.285260      5.197563
  H      -8.018345     -6.545613      3.037346
  H     -10.072814     -5.468939      3.345434
  H      -9.391247     -3.861370      3.062869
  H      -9.977883     -6.000075      0.943243
  H     -10.551265     -4.319816      0.958279
  H      -8.255612     -3.479591      0.633310
  H      -8.346841     -4.829153     -0.511143
  H      -6.367280     -4.751718      1.414949
  H      -7.104817     -6.283960      0.954881
  H      -5.925828     -3.012848      3.948998
  H      -7.111761     -3.084239      2.658535
  H      -1.838438    -11.319356      8.710526
  H      -0.687993    -10.788155      9.954551
  H      -0.267949    -10.639452      8.236125
  H      -2.512806     -9.083886      9.676913
  H      -0.951511     -8.403712      9.208260
  H      -1.442238     -8.870138      6.801678
  H      -3.000900     -9.580883      7.240572
  H      -4.315898     -8.106917      8.885710
  H      -5.006611     -7.694307      7.303334
  H      -3.951424     -5.796903      9.463892
  H      -5.558576     -5.866725      8.751782
  H      -4.747191     -5.124479      6.595258
  H      -4.275491     -3.940555      7.811362
  H      -2.201454     -3.021219      6.760614
  H      -2.269229     -4.207500      9.491531
  H      -2.478235     -2.542549      8.966045
  H      -0.314197     -2.265882      9.968282
  H       0.067734     -3.982442      9.763644
  H       1.441038     -2.935933      8.022560
  H       0.116893     -1.844232      7.564864
  H       0.152475     -4.893018      7.263034
  H      -0.070314     -3.720692      5.950887
  H      -1.882445     -6.139070      8.694139
  H      -1.039463     -6.621824      7.247883
  N      -4.288974     -2.900951      5.226232
  N      -4.580577     -1.988990      6.004778
  H      -4.158027     -1.078560      5.733522
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921402891235
  N      -3.177351     -3.548031      2.551830
  C      -3.170175     -4.469392      1.403029
  C      -2.547677     -5.782148      1.827346
  N      -3.243853     -6.276288      3.038916
  C      -4.469591     -7.047586      2.723791
  C      -5.486148     -6.778833      3.821497
  N      -5.664017     -5.321386      3.931640
  Mo     -3.925397     -4.364089      4.206356
  N      -2.634826     -5.212252      5.459411
  C      -1.606755     -6.018309      4.794694
  C      -2.325043     -7.030055      3.922584
  H      -0.957504     -6.542522      5.503209
  H      -0.939979     -5.385337      4.184031
  H      -2.915733     -7.684337      4.577661
  H      -1.634293     -7.648272      3.323974
  H      -6.428216     -7.288255      3.579132
  H      -5.136711     -7.208424      4.777929
  H      -4.870128     -6.682572      1.769753
  H      -4.234396     -8.120056      2.618905
  H      -2.611502     -4.057284      0.557206
  H      -4.195058     -4.637170      1.024702
  H      -1.495108     -5.607578      2.089358
  H      -2.584902     -6.537929      1.024274
  C      -1.159785     -0.715881     -3.266855
  C      -1.792321     -0.601303     -1.881464
  C      -2.484521     -1.910633     -1.471542
  N      -3.132110     -1.944817     -0.162330
  C      -4.304125     -1.090465     -0.041500
  C      -5.023995     -1.399016      1.264591
  C      -4.070308     -1.200288      2.437810
  C      -2.818281     -2.101027      2.338808
  C      -1.794027     -1.725778      3.446110
  C      -1.442178     -0.240416      3.648241
  C      -0.226298     -0.310797      4.576679
  C       0.609861     -1.462243      3.992527
  C      -0.417091     -2.436336      3.359311
  C      -2.198938     -1.824246      0.947671
  C      -9.903571      0.636105      3.530809
  C      -9.660803     -0.743013      4.139304
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  N      -7.926509     -2.515734      4.457973
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  C      -9.701590     -4.977886      1.222739
  C      -8.381072     -4.585137      0.553903
  C      -7.316486     -5.308210      1.397703
  C      -6.990601     -3.308087      3.726046
  C      -1.061407    -10.548913      8.923292
  C      -1.683770     -9.154651      8.902989
  C      -2.265224     -8.810662      7.522900
  N      -2.912063     -7.510884      7.390146
  C      -4.220291     -7.412277      8.057137
  C      -4.482817     -5.983691      8.529637
  C      -4.097788     -4.975439      7.450393
  C      -2.617937     -5.098280      6.957586
  C      -1.796773     -3.843966      7.356199
  C      -1.871153     -3.431092      8.860490
  C      -0.423857     -3.097536      9.284013
  C       0.313210     -2.837025      7.964136
  C      -0.288639     -3.890980      7.031361
  C      -2.045662     -6.368732      7.623379
  H      -0.663654      0.218720     -3.562950
  H      -1.917571     -0.948762     -4.030654
  H      -0.405813     -1.517745     -3.293022
  H      -2.524644      0.221894     -1.872952
  H      -1.019055     -0.342061     -1.140480
  H      -3.250479     -2.161367     -2.225412
  H      -1.739894     -2.727325     -1.494492
  H      -4.043415     -0.007332     -0.058323
  H      -4.955671     -1.281296     -0.908353
  H      -5.899178     -0.740367      1.373862
  H      -5.391153     -2.437346      1.243117
  H      -3.733710     -0.150754      2.436085
  H      -4.580246     -1.368537      3.394591
  H      -2.257691     -2.054474      4.389514
  H      -1.155928      0.234693      2.695141
  H      -2.270460      0.343619      4.072987
  H       0.328892      0.635253      4.640072
  H      -0.561068     -0.564308      5.596730
  H       1.286443     -1.072847      3.217321
  H       1.240365     -1.947535      4.750612
  H      -0.449722     -3.398019      3.887567
  H      -0.140310     -2.664432      2.321695
  H      -1.359515     -2.507894      0.752344
  H      -1.757954     -0.807689      1.011330
  H      -9.267200      1.398078      4.005796
  H      -9.682274      0.639850      2.452672
  H     -10.948898      0.947665      3.659255
  H      -9.926405     -0.729308      5.207607
  H     -10.309348     -1.494053      3.659875
  H      -7.546457     -0.439741      4.486259
  H      -7.935765     -1.145589      2.904142
  H      -9.234342     -2.824500      6.058303
  H      -7.782148     -1.887282      6.462892
  H      -6.391259     -3.863304      6.455405
  H      -7.857978     -4.305944      7.333711
  H      -7.331287     -6.111181      5.699561
  H      -8.808754     -5.280235      5.207897
  H      -8.022730     -6.545863      3.047033
  H     -10.077120     -5.465593      3.340109
  H      -9.392614     -3.860432      3.052577
  H      -9.972381     -6.008892      0.941192
  H     -10.543143     -4.327684      0.945019
  H      -8.244642     -3.492622      0.626041
  H      -8.332958     -4.847887     -0.511924
  H      -6.361180     -4.764029      1.421876
  H      -7.100262     -6.297504      0.967337
  H      -5.927048     -3.013088      3.937418
  H      -7.125493     -3.085504      2.658496
  H      -1.808701    -11.320388      8.682150
  H      -0.640998    -10.788739      9.909770
  H      -0.248371    -10.633004      8.185525
  H      -2.475874     -9.090623      9.666811
  H      -0.925065     -8.402862      9.174894
  H      -1.452884     -8.865881      6.774978
  H      -3.002767     -9.580951      7.237894
  H      -4.288626     -8.103499      8.918226
  H      -5.007519     -7.717850      7.341187
  H      -3.934234     -5.784588      9.462968
  H      -5.550214     -5.871594      8.772420
  H      -4.757197     -5.159930      6.590220
  H      -4.301286     -3.951251      7.788996
  H      -2.224909     -3.019542      6.767380
  H      -2.300181     -4.219981      9.492769
  H      -2.525681     -2.555031      8.973091
  H      -0.370163     -2.255037      9.987139
  H       0.030643     -3.967438      9.784846
  H       1.406318     -2.908292      8.054384
  H       0.076583     -1.827072      7.588435
  H       0.139842     -4.874785      7.281367
  H      -0.083264     -3.701273      5.969887
  H      -1.894592     -6.136308      8.696599
  H      -1.044813     -6.618673      7.253776
  N      -4.295317     -2.898447      5.225728
  N      -4.586774     -1.989129      6.006926
  H      -4.162490     -1.078709      5.738946
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921413717459
  N      -3.177139     -3.547260      2.552685
  C      -3.171484     -4.468111      1.403364
  C      -2.548996     -5.781309      1.826459
  N      -3.243972     -6.275598      3.038764
  C      -4.469549     -7.047551      2.724894
  C      -5.485408     -6.778502      3.823174
  N      -5.663970     -5.321059      3.931736
  Mo     -3.925519     -4.363489      4.206738
  N      -2.634321     -5.211013      5.458976
  C      -1.606279     -6.016815      4.793816
  C      -2.324348     -7.029011      3.922010
  H      -0.956224     -6.540242      5.502319
  H      -0.940142     -5.383585      4.182856
  H      -2.914359     -7.683544      4.577432
  H      -1.633469     -7.646773      3.323049
  H      -6.427337     -7.288704      3.582088
  H      -5.134804     -7.206832      4.779788
  H      -4.870820     -6.683211      1.770938
  H      -4.233981     -8.119975      2.620523
  H      -2.613735     -4.055604      0.557127
  H      -4.196813     -4.635312      1.026011
  H      -1.496041     -5.607329      2.087196
  H      -2.587578     -6.536808      1.023187
  C      -1.150630     -0.718440     -3.263191
  C      -1.785462     -0.603139     -1.878906
  C      -2.478240     -1.912292     -1.469400
  N      -3.127791     -1.945694     -0.161186
  C      -4.299986     -1.091230     -0.042695
  C      -5.021872     -1.398374      1.262672
  C      -4.069746     -1.199433      2.437115
  C      -2.817642     -2.100277      2.340220
  C      -1.794828     -1.724915      3.448912
  C      -1.446111     -0.239184      3.653986
  C      -0.230306     -0.308632      4.582625
  C       0.608399     -1.457323      3.996757
  C      -0.416330     -2.432397      3.361457
  C      -2.196251     -1.824080      0.949972
  C      -9.909224      0.633276      3.523355
  C      -9.663814     -0.742754      4.137785
  C      -8.205851     -1.176857      3.963502
  N      -7.929924     -2.516288      4.452918
  C      -8.144646     -2.749787      5.876120
  C      -7.466451     -4.029827      6.340670
  C      -7.721492     -5.147151      5.336589
  C      -7.071824     -4.833396      3.964228
  C      -7.924808     -5.475774      2.826163
  C      -9.367944     -4.912539      2.723905
  C      -9.708192     -4.982743      1.230849
  C      -8.389588     -4.589350      0.558699
  C      -7.322629     -5.311784      1.399965
  C      -6.992690     -3.308736      3.722905
  C      -1.063662    -10.553157      8.910803
  C      -1.682783     -9.157374      8.894400
  C      -2.270023     -8.811225      7.517315
  N      -2.914798     -7.509950      7.388253
  C      -4.220315     -7.409352      8.060523
  C      -4.478649     -5.980187      8.533161
  C      -4.095934     -4.974101      7.451527
  C      -2.616732     -5.097951      6.957001
  C      -1.794435     -3.844638      7.355750
  C      -1.869646     -3.431747      8.859875
  C      -0.422827     -3.095574      9.283386
  C       0.315081     -2.837527      7.963410
  C      -0.286244     -3.892885      7.031899
  C      -2.045038     -6.369866      7.620280
  H      -0.654067      0.216027     -3.558984
  H      -1.907150     -0.951775     -4.028105
  H      -0.396577     -1.520277     -3.287676
  H      -2.517883      0.219983     -1.872063
  H      -1.013458     -0.343428     -1.136762
  H      -3.243077     -2.163411     -2.224281
  H      -1.733573     -2.728978     -1.490752
  H      -4.039163     -0.008138     -0.060181
  H      -4.950290     -1.282802     -0.910320
  H      -5.896676     -0.738919      1.370297
  H      -5.389998     -2.436357      1.241427
  H      -3.733016     -0.149937      2.435418
  H      -4.580976     -1.367153      3.393300
  H      -2.258194     -2.056542      4.391421
  H      -1.160609      0.238367      2.701905
  H      -2.275752      0.342295      4.079593
  H       0.322890      0.638469      4.647745
  H      -0.564717     -0.564591      5.602186
  H       1.284526     -1.065226      3.222517
  H       1.239551     -1.942703      4.754245
  H      -0.447043     -3.394950      3.888179
  H      -0.138778     -2.658260      2.323548
  H      -1.356304     -2.507574      0.756386
  H      -1.755847     -0.807287      1.013681
  H      -9.268487      1.397057      3.989489
  H      -9.695707      0.630687      2.443655
  H     -10.953205      0.946895      3.657593
  H      -9.922498     -0.722912      5.207684
  H     -10.316141     -1.495776      3.666658
  H      -7.546966     -0.440507      4.470313
  H      -7.947085     -1.152672      2.893603
  H      -9.232480     -2.818815      6.058717
  H      -7.778571     -1.880752      6.455286
  H      -6.388783     -3.856784      6.452440
  H      -7.854029     -4.297355      7.334043
  H      -7.329361     -6.106869      5.704011
  H      -8.807553     -5.277407      5.211828
  H      -8.023148     -6.548249      3.052811
  H     -10.077984     -5.470319      3.349253
  H      -9.395930     -3.864482      3.059739
  H      -9.978896     -6.014035      0.950269
  H     -10.550877     -4.333236      0.954944
  H      -8.253482     -3.496759      0.630459
  H      -8.343970     -4.852181     -0.507217
  H      -6.367328     -4.767559      1.421078
  H      -7.107646     -6.301380      0.969665
  H      -5.929611     -3.011333      3.933054
  H      -7.128446     -3.089303      2.654802
  H      -1.814109    -11.322728      8.673388
  H      -0.638522    -10.794380      9.894907
  H      -0.254869    -10.638918      8.168582
  H      -2.470879     -9.091889      9.662245
  H      -0.920876     -8.407624      9.162980
  H      -1.461247     -8.867604      6.765618
  H      -3.010571     -9.579740      7.235359
  H      -4.286901     -8.099980      8.922225
  H      -5.010465     -7.713786      7.347251
  H      -3.925791     -5.781038      9.464012
  H      -5.544848     -5.865893      8.780141
  H      -4.756638     -5.160493      6.592875
  H      -4.299394     -3.949289      7.788354
  H      -2.221339     -3.019724      6.766614
  H      -2.296996     -4.221782      9.491993
  H      -2.526098     -2.557160      8.972608
  H      -0.370492     -2.251138      9.984279
  H       0.032245     -3.963581      9.786914
  H       1.408115     -2.908738      8.054561
  H       0.078843     -1.828220      7.585701
  H       0.141641     -4.876444      7.283944
  H      -0.079975     -3.704787      5.970282
  H      -1.890069     -6.138892      8.693218
  H      -1.045942     -6.621606      7.246964
  N      -4.294327     -2.897730      5.226394
  N      -4.583533     -1.988067      6.007224
  H      -4.157332     -1.078647      5.738948
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921433826888
  N      -3.176512     -3.544511      2.554030
  C      -3.173270     -4.465501      1.404697
  C      -2.549244     -5.778333      1.826548
  N      -3.241293     -6.272642      3.040561
  C      -4.466193     -7.046843      2.729872
  C      -5.480645     -6.777453      3.829497
  N      -5.661460     -5.320103      3.934878
  Mo     -3.924043     -4.360261      4.208437
  N      -2.630790     -5.205543      5.459455
  C      -1.601706     -6.008839      4.792667
  C      -2.318910     -7.023594      3.923066
  H      -0.947821     -6.528961      5.500055
  H      -0.939236     -5.373998      4.179564
  H      -2.906663     -7.678428      4.580220
  H      -1.627594     -7.640456      3.323691
  H      -6.422184     -7.289736      3.591255
  H      -5.127300     -7.203010      4.786378
  H      -4.869421     -6.684391      1.776065
  H      -4.229224     -8.119069      2.626777
  H      -2.618169     -4.052501      0.556966
  H      -4.199484     -4.633069      1.029896
  H      -1.495786     -5.603955      2.084879
  H      -2.589409     -6.534022      1.023546
  C      -1.145053     -0.721553     -3.262281
  C      -1.780917     -0.604665     -1.878605
  C      -2.474639     -1.913134     -1.468454
  N      -3.125098     -1.944958     -0.160664
  C      -4.296909     -1.089726     -0.043714
  C      -5.020107     -1.395081      1.261365
  C      -4.068677     -1.196447      2.436388
  C      -2.816712     -2.097661      2.340959
  C      -1.794433     -1.721251      3.449920
  C      -1.445508     -0.235315      3.653152
  C      -0.229873     -0.303536      4.582100
  C       0.608846     -1.453034      3.997903
  C      -0.415953     -2.429103      3.364270
  C      -2.194270     -1.822815      0.950973
  C      -9.917700      0.629425      3.516975
  C      -9.668108     -0.740725      4.142869
  C      -8.215134     -1.182804      3.950550
  N      -7.938355     -2.520052      4.445940
  C      -8.143259     -2.743744      5.872507
  C      -7.462733     -4.021488      6.340628
  C      -7.718107     -5.143259      5.341536
  C      -7.069782     -4.834003      3.967561
  C      -7.922838     -5.482186      2.832796
  C      -9.368311     -4.924527      2.732084
  C      -9.710322     -4.996179      1.239459
  C      -8.393789     -4.599178      0.565472
  C      -7.324053     -5.319308      1.404995
  C      -6.994606     -3.310030      3.721305
  C      -1.078409    -10.563243      8.891281
  C      -1.691491     -9.164679      8.880654
  C      -2.281334     -8.812500      7.506253
  N      -2.921863     -7.508425      7.382082
  C      -4.225295     -7.405243      8.058528
  C      -4.479033     -5.975595      8.532039
  C      -4.093966     -4.970246      7.450736
  C      -2.614480     -5.096724      6.957612
  C      -1.789861     -3.846259      7.359721
  C      -1.867575     -3.435009      8.863969
  C      -0.422530     -3.090027      9.287646
  C       0.317392     -2.837189      7.967610
  C      -0.281327     -3.896787      7.039260
  C      -2.046857     -6.372476      7.616988
  H      -0.647800      0.212388     -3.558563
  H      -1.901109     -0.955210     -4.027555
  H      -0.391389     -1.523796     -3.285433
  H      -2.512993      0.218768     -1.873105
  H      -1.009414     -0.344667     -1.136042
  H      -3.239120     -2.164475     -2.223615
  H      -1.730379     -2.730209     -1.488533
  H      -4.035285     -0.006852     -0.062044
  H      -4.946670     -1.281619     -0.911674
  H      -5.893945     -0.734206      1.367972
  H      -5.390059     -2.432419      1.240570
  H      -3.731514     -0.147079      2.434547
  H      -4.580648     -1.363488      3.392275
  H      -2.258341     -2.051739      4.392489
  H      -1.159774      0.240952      2.700497
  H      -2.275189      0.346835      4.077774
  H       0.323316      0.643649      4.645991
  H      -0.564317     -0.558201      5.601991
  H       1.284988     -1.062164      3.223061
  H       1.239967     -1.937318      4.756112
  H      -0.446802     -3.390394      3.893226
  H      -0.138314     -2.657357      2.326892
  H      -1.354441     -2.506825      0.758674
  H      -1.753649     -0.806074      1.014189
  H      -9.265212      1.395275      3.962986
  H      -9.723176      0.613310      2.433827
  H     -10.957647      0.949766      3.665834
  H      -9.910123     -0.707786      5.216326
  H     -10.330602     -1.496279      3.690316
  H      -7.545048     -0.445409      4.441241
  H      -7.972492     -1.168880      2.876600
  H      -9.229719     -2.810430      6.062996
  H      -7.772047     -1.871472      6.443652
  H      -6.385088     -3.846938      6.449708
  H      -7.847867     -4.285352      7.335935
  H      -7.325012     -6.101330      5.712313
  H      -8.804195     -5.274680      5.218121
  H      -8.016566     -6.554472      3.062301
  H     -10.075278     -5.485285      3.358277
  H      -9.400193     -3.876657      3.068198
  H      -9.978229     -6.028342      0.959374
  H     -10.555302     -4.349279      0.964472
  H      -8.260221     -3.506279      0.637662
  H      -8.349036     -4.861449     -0.500624
  H      -6.369259     -4.774138      1.423182
  H      -7.109240     -6.309253      0.975388
  H      -5.933587     -3.007036      3.933820
  H      -7.128247     -3.094793      2.652116
  H      -1.833188    -11.328950      8.655114
  H      -0.650352    -10.808604      9.873085
  H      -0.273097    -10.650800      8.145499
  H      -2.476626     -9.097768      9.651372
  H      -0.925285     -8.419121      9.148682
  H      -1.474643     -8.869571      6.752381
  H      -3.025491     -9.577512      7.224283
  H      -4.291649     -8.095659      8.920448
  H      -5.017520     -7.707911      7.346831
  H      -3.924383     -5.778487      9.462241
  H      -5.544542     -5.858039      8.780393
  H      -4.754158     -5.155681      6.591441
  H      -4.296504     -3.945067      7.787042
  H      -2.213316     -3.019354      6.770644
  H      -2.288889     -4.229171      9.494994
  H      -2.530418     -2.565504      8.978167
  H      -0.374960     -2.240646      9.982867
  H       0.035134     -3.952536      9.798068
  H       1.410306     -2.906964      8.061181
  H       0.080996     -1.829796      7.584892
  H       0.145514     -4.879407      7.296923
  H      -0.072314     -3.712929      5.977383
  H      -1.889613     -6.145866      8.690390
  H      -1.049394     -6.627028      7.241310
  N      -4.289828     -2.893571      5.227847
  N      -4.573712     -1.982466      6.008400
  H      -4.139323     -1.076326      5.742213
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921465223913
  N      -3.179274     -3.541529      2.559133
  C      -3.181721     -4.464025      1.410755
  C      -2.552689     -5.774954      1.830900
  N      -3.236481     -6.268440      3.049977
  C      -4.459221     -7.049813      2.748918
  C      -5.469908     -6.778369      3.851905
  N      -5.658298     -5.321217      3.946716
  Mo     -3.924501     -4.354412      4.214998
  N      -2.624788     -5.190902      5.463229
  C      -1.591874     -5.986314      4.792707
  C      -2.306067     -7.010652      3.931598
  H      -0.925946     -6.494904      5.497248
  H      -0.941462     -5.346894      4.171967
  H      -2.887230     -7.665053      4.595076
  H      -1.613482     -7.625942      3.332157
  H      -6.409786     -7.297822      3.622926
  H      -5.108282     -7.194458      4.809908
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  H      -4.217975     -8.121536      2.650885
  H      -2.633748     -4.050266      0.558801
  H      -4.210172     -4.633472      1.042905
  H      -1.498122     -5.598175      2.082857
  H      -2.596174     -6.532111      1.029526
  C      -1.139928     -0.724170     -3.259250
  C      -1.776445     -0.605299     -1.876052
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  C      -4.070091     -1.192771      2.437705
  C      -2.818706     -2.095074      2.344052
  C      -1.797048     -1.717239      3.453304
  C      -1.451963     -0.230490      3.657519
  C      -0.234544     -0.295720      4.584293
  C       0.606625     -1.442029      3.997501
  C      -0.416648     -2.421509      3.366856
  C      -2.194476     -1.822892      0.954213
  C      -9.912530      0.633503      3.499839
  C      -9.660496     -0.722701      4.154725
  C      -8.225691     -1.196920      3.915024
  N      -7.955797     -2.530381      4.425709
  C      -8.135593     -2.726167      5.860792
  C      -7.457572     -4.002403      6.339097
  C      -7.716583     -5.133835      5.351687
  C      -7.067360     -4.838393      3.975064
  C      -7.917660     -5.500418      2.845719
  C      -9.367347     -4.953847      2.740906
  C      -9.706885     -5.031716      1.247922
  C      -8.391625     -4.629483      0.574813
  C      -7.320513     -5.344687      1.416303
  C      -6.996199     -3.316652      3.716663
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  C      -2.309753     -8.814395      7.476344
  N      -2.941119     -7.503741      7.370117
  C      -4.235627     -7.396740      8.063650
  C      -4.479812     -5.965070      8.536250
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  C      -2.612797     -5.093306      6.961785
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  C       0.316746     -2.829305      7.973989
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  C      -2.053402     -6.377865      7.610748
  H      -0.640575      0.208588     -3.555698
  H      -1.896035     -0.956601     -4.024845
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  H      -2.506921      0.219546     -1.871454
  H      -1.004974     -0.346611     -1.133003
  H      -3.237643     -2.162260     -2.221282
  H      -1.730509     -2.730766     -1.484817
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  H      -5.892881     -0.726544      1.367802
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  H      -4.583524     -1.359015      3.392935
  H      -2.259459     -2.050363      4.395490
  H      -1.169216      0.247653      2.704936
  H      -2.282729      0.348787      4.083984
  H       0.315662      0.653198      4.647958
  H      -0.566055     -0.552547      5.604636
  H       1.279476     -1.048789      3.220985
  H       1.241212     -1.924619      4.753885
  H      -0.443741     -3.381324      3.898484
  H      -0.140433     -2.651728      2.329473
  H      -1.356799     -2.509986      0.763166
  H      -1.750469     -0.807691      1.017520
  H      -9.224961      1.398264      3.891772
  H      -9.769361      0.581377      2.409886
  H     -10.937901      0.979719      3.686935
  H      -9.857248     -0.654315      5.235709
  H     -10.354062     -1.478604      3.751921
  H      -7.521689     -0.462653      4.362141
  H      -8.026317     -1.210895      2.831888
  H      -9.218533     -2.778507      6.071960
  H      -7.744914     -1.848156      6.410312
  H      -6.379328     -3.830133      6.444826
  H      -7.840846     -4.255482      7.337949
  H      -7.325766     -6.089352      5.731663
  H      -8.802940     -5.263600      5.229444
  H      -8.003829     -6.571471      3.083586
  H     -10.070658     -5.519327      3.367044
  H      -9.408530     -3.905767      3.075264
  H      -9.968304     -6.066112      0.969864
  H     -10.555105     -4.390379      0.969936
  H      -8.262606     -3.535966      0.646937
  H      -8.344483     -4.892214     -0.491083
  H      -6.365532     -4.799708      1.430100
  H      -7.106909     -6.336989      0.991423
  H      -5.940038     -3.002871      3.937323
  H      -7.121835     -3.111647      2.644597
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  H      -0.666425    -10.844960      9.804390
  H      -0.313723    -10.677409      8.072399
  H      -2.480132     -9.115151      9.621929
  H      -0.928870     -8.447924      9.104162
  H      -1.512503     -8.871266      6.712534
  H      -3.063899     -9.570629      7.197204
  H      -4.293944     -8.084353      8.928541
  H      -5.035999     -7.699872      7.361461
  H      -3.919592     -5.769543      9.463337
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  H      -4.752610     -5.151937      6.592712
  H      -4.295931     -3.936987      7.783923
  H      -2.201344     -3.017070      6.785806
  H      -2.263034     -4.250895      9.506499
  H      -2.546904     -2.591094      8.998945
  H      -0.389919     -2.206701      9.975422
  H       0.045241     -3.915134      9.824456
  H       1.409785     -2.892225      8.070629
  H       0.076148     -1.827927      7.578345
  H       0.152198     -4.880924      7.327866
  H      -0.062393     -3.729228      5.993150
  H      -1.889375     -6.162224      8.685113
  H      -1.060425     -6.638673      7.227793
  N      -4.283665     -2.883505      5.230800
  N      -4.552782     -1.966321      6.008895
  H      -4.101304     -1.068434      5.742927
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921480388641
  N      -3.174959     -3.537921      2.560482
  C      -3.178868     -4.461864      1.413323
  C      -2.547953     -5.771616      1.834255
  N      -3.229004     -6.263763      3.055303
  C      -4.450937     -7.047972      2.758205
  C      -5.459751     -6.775298      3.862669
  N      -5.652089     -5.318310      3.952276
  Mo     -3.920075     -4.348218      4.217583
  N      -2.618117     -5.180975      5.465626
  C      -1.583389     -5.973720      4.795029
  C      -2.295837     -7.002141      3.937174
  H      -0.913757     -6.478037      5.499154
  H      -0.936947     -5.333028      4.171564
  H      -2.874658     -7.656153      4.603135
  H      -1.602619     -7.617063      3.338120
  H      -6.398690     -7.298664      3.638525
  H      -5.093923     -7.186379      4.821310
  H      -4.861867     -6.695209      1.804180
  H      -4.208183     -8.119565      2.662509
  H      -2.632964     -4.048469      0.559782
  H      -4.207891     -4.632558      1.047666
  H      -1.493135     -5.593354      2.084104
  H      -2.592066     -6.530043      1.034138
  C      -1.141168     -0.728812     -3.264540
  C      -1.778909     -0.608827     -1.882001
  C      -2.471447     -1.917071     -1.469081
  N      -3.123663     -1.945955     -0.162051
  C      -4.296571     -1.091723     -0.048607
  C      -5.021796     -1.396154      1.255444
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  C      -0.235136     -0.278320      4.572083
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  C      -9.663445     -0.725011      4.161696
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  C      -7.710556     -5.134413      5.357224
  C      -7.062342     -4.838918      3.980149
  C      -7.910232     -5.505291      2.851627
  C      -9.361214     -4.962737      2.743708
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  C      -8.384504     -4.642294      0.577750
  C      -7.312130     -5.351989      1.422305
  C      -6.995616     -3.317105      3.720802
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  N      -2.956013     -7.497713      7.364656
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  C      -4.485153     -5.953236      8.534717
  C      -4.092578     -4.954765      7.449567
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  C      -1.777671     -3.849998      7.381897
  C      -1.859109     -3.449352      8.888031
  C      -0.419684     -3.072383      9.308056
  C       0.323152     -2.834639      7.986260
  C      -0.268751     -3.907493      7.068850
  C      -2.060628     -6.378920      7.610210
  H      -0.644870      0.204952     -3.562948
  H      -1.896036     -0.965694     -4.029998
  H      -0.386394     -1.530094     -3.284470
  H      -2.512131      0.213596     -1.879803
  H      -1.008760     -0.345817     -1.139104
  H      -3.234624     -2.171501     -2.224507
  H      -1.726063     -2.733184     -1.485723
  H      -4.035811     -0.008692     -0.067925
  H      -4.944440     -1.285402     -0.917565
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  H      -5.389915     -2.434157      1.235992
  H      -3.737847     -0.142277      2.426452
  H      -4.586159     -1.356919      3.386964
  H      -2.263393     -2.030456      4.393418
  H      -1.165806      0.251580      2.686867
  H      -2.281523      0.365354      4.063177
  H       0.316397      0.670252      4.629127
  H      -0.568612     -0.526597      5.593907
  H       1.279024     -1.044642      3.216476
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  H      -0.448954     -3.368262      3.914571
  H      -0.140972     -2.655759      2.338699
  H      -1.355747     -2.508350      0.762147
  H      -1.751923     -0.805814      1.011190
  H      -9.226426      1.395529      3.897908
  H      -9.776362      0.579718      2.417513
  H     -10.940493      0.978910      3.698294
  H      -9.856424     -0.656462      5.243355
  H     -10.359463     -1.479892      3.761120
  H      -7.523374     -0.466980      4.359453
  H      -8.035370     -1.216825      2.832712
  H      -9.215959     -2.778874      6.079851
  H      -7.741613     -1.847432      6.411109
  H      -6.375138     -3.827002      6.448049
  H      -7.834964     -4.254432      7.342734
  H      -7.317650     -6.088763      5.738055
  H      -8.796664     -5.266432      5.235618
  H      -7.994198     -6.575975      3.091959
  H     -10.063551     -5.527974      3.371172
  H      -9.405397     -3.913539      3.074261
  H      -9.956615     -6.083000      0.975679
  H     -10.549253     -4.409284      0.969809
  H      -8.259140     -3.548200      0.647289
  H      -8.335376     -4.907633     -0.487413
  H      -6.358562     -4.804458      1.435078
  H      -7.095611     -6.344975      1.000448
  H      -5.941107     -2.998934      3.942541
  H      -7.121022     -3.113567      2.648418
  H      -1.909009    -11.353124      8.567579
  H      -0.693570    -10.869249      9.768486
  H      -0.348156    -10.693971      8.035779
  H      -2.495961     -9.125199      9.604478
  H      -0.942160     -8.466435      9.083643
  H      -1.540087     -8.870974      6.692045
  H      -3.093851     -9.562533      7.179935
  H      -4.303735     -8.072793      8.929792
  H      -5.051269     -7.688626      7.365249
  H      -3.925392     -5.759349      9.462333
  H      -5.548471     -5.824269      8.786445
  H      -4.749967     -5.144665      6.588612
  H      -4.293998     -3.926882      7.777838
  H      -2.190459     -3.013883      6.797671
  H      -2.254960     -4.259948      9.514497
  H      -2.544883     -2.599460      9.012487
  H      -0.387835     -2.207256      9.984447
  H       0.049435     -3.915583      9.839397
  H       1.415952     -2.898814      8.084741
  H       0.084483     -1.833471      7.588903
  H       0.155590     -4.887074      7.342691
  H      -0.053343     -3.736504      6.005873
  H      -1.896473     -6.168158      8.685548
  H      -1.069047     -6.644961      7.227461
  N      -4.278750     -2.875531      5.231179
  N      -4.544149     -1.957238      6.009505
  H      -4.091957     -1.060231      5.741822
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921498950086
  N      -3.173802     -3.536477      2.562194
  C      -3.180074     -4.462918      1.417013
  C      -2.547230     -5.771316      1.839476
  N      -3.223853     -6.260764      3.063928
  C      -4.445466     -7.048510      2.774194
  C      -5.449759     -6.772877      3.882225
  N      -5.647643     -5.316080      3.963629
  Mo     -3.917827     -4.342064      4.221887
  N      -2.611396     -5.169378      5.468305
  C      -1.574879     -5.958436      4.796722
  C      -2.286336     -6.993499      3.945833
  H      -0.898783     -6.456009      5.499422
  H      -0.935554     -5.316382      4.167578
  H      -2.861601     -7.645651      4.616767
  H      -1.593391     -7.609135      3.347266
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  H      -5.075800     -7.175481      4.841480
  H      -4.860636     -6.700152      1.820420
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  H      -2.636734     -4.050716      0.561225
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  H      -1.491832     -5.591390      2.085722
  H      -2.592953     -6.531839      1.041497
  C      -1.140886     -0.732213     -3.268653
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  C      -2.470283     -1.920131     -1.472474
  N      -3.123250     -1.948721     -0.165711
  C      -4.296960     -1.095366     -0.053504
  C      -5.022515     -1.399696      1.250372
  C      -4.074408     -1.192252      2.426529
  C      -2.819092     -2.089712      2.338862
  C      -1.799109     -1.700922      3.446211
  C      -1.454506     -0.212123      3.635851
  C      -0.238078     -0.267571      4.564629
  C       0.603904     -1.419582      3.990458
  C      -0.418822     -2.407131      3.371930
  C      -2.194549     -1.824263      0.947684
  C      -9.915324      0.630878      3.511548
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  C      -8.233632     -1.205707      3.920795
  N      -7.965945     -2.539910      4.431793
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  C      -1.168512    -10.622211      8.754473
  C      -1.743994     -9.208115      8.791108
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  N      -2.974091     -7.489053      7.363383
  C      -4.256717     -7.372465      8.075840
  C      -4.486830     -5.935134      8.540422
  C      -4.091364     -4.944690      7.448418
  C      -2.609130     -5.083444      6.967141
  C      -1.771141     -3.849328      7.390092
  C      -1.851710     -3.451057      8.896639
  C      -0.413036     -3.067689      9.314667
  C       0.330473     -2.835976      7.992014
  C      -0.262146     -3.911705      7.078479
  C      -2.068045     -6.379023      7.609690
  H      -0.645468      0.201770     -3.567832
  H      -1.895441     -0.970518     -4.033979
  H      -0.385336     -1.532781     -3.287788
  H      -2.512810      0.210235     -1.884932
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  H      -3.232771     -2.176080     -2.228072
  H      -1.724044     -2.735487     -1.487981
  H      -4.037318     -0.012099     -0.073279
  H      -4.944033     -1.290295     -0.922768
  H      -5.899589     -0.742627      1.353015
  H      -5.388118     -2.438609      1.231907
  H      -3.740796     -0.141745      2.419462
  H      -4.588001     -1.355538      3.382259
  H      -2.263864     -2.023293      4.390693
  H      -1.170772      0.256699      2.678875
  H      -2.286013      0.371081      4.055517
  H       0.311729      0.682148      4.619079
  H      -0.570429     -0.513986      5.587268
  H       1.275780     -1.034311      3.209076
  H       1.239329     -1.893307      4.751694
  H      -0.447611     -3.358648      3.918136
  H      -0.140937     -2.653294      2.338793
  H      -1.357196     -2.512855      0.760627
  H      -1.749965     -0.809028      1.006209
  H      -9.229885      1.392750      3.912819
  H      -9.765333      0.586253      2.422144
  H     -10.941736      0.976265      3.694432
  H      -9.868183     -0.667243      5.239714
  H     -10.361782     -1.481637      3.749356
  H      -7.528566     -0.472115      4.367880
  H      -8.032550     -1.219252      2.837881
  H      -9.219045     -2.781662      6.086087
  H      -7.744775     -1.849718      6.414771
  H      -6.377059     -3.827049      6.454112
  H      -7.836687     -4.256946      7.348083
  H      -7.316022     -6.090931      5.744716
  H      -8.795188     -5.270599      5.239334
  H      -7.979064     -6.582342      3.094646
  H     -10.054958     -5.545627      3.369239
  H      -9.405408     -3.927559      3.071861
  H      -9.936207     -6.103128      0.974114
  H     -10.541183     -4.433771      0.965304
  H      -8.256167     -3.556315      0.650279
  H      -8.319074     -4.916113     -0.484921
  H      -6.349187     -4.799478      1.443485
  H      -7.074505     -6.344986      1.006690
  H      -5.942899     -2.997555      3.955782
  H      -7.116401     -3.115451      2.655578
  H      -1.950120    -11.362853      8.526009
  H      -0.717394    -10.899257      9.717302
  H      -0.388863    -10.714015      7.982387
  H      -2.505147     -9.136755      9.584984
  H      -0.950522     -8.489269      9.052778
  H      -1.578720     -8.869820      6.664161
  H      -3.132766     -9.550854      7.164227
  H      -4.304154     -8.053387      8.947062
  H      -5.069410     -7.677746      7.389275
  H      -3.925398     -5.739042      9.466370
  H      -5.549282     -5.799994      8.792404
  H      -4.748004     -5.142179      6.588281
  H      -4.291851     -3.913985      7.767930
  H      -2.179838     -3.009796      6.807584
  H      -2.241683     -4.264643      9.522775
  H      -2.541632     -2.604975      9.023745
  H      -0.383703     -2.198228      9.985554
  H       0.057891     -3.906279      9.851595
  H       1.423152     -2.900793      8.091291
  H       0.093005     -1.836197      7.590499
  H       0.159938     -4.891034      7.356929
  H      -0.045081     -3.745711      6.014980
  H      -1.900637     -6.172258      8.685372
  H      -1.079393     -6.652414      7.224968
  N      -4.275626     -2.866241      5.231656
  N      -4.535346     -1.946976      6.011105
  H      -4.084256     -1.050354      5.739930
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921507171943
  N      -3.172059     -3.535876      2.564182
  C      -3.180446     -4.462877      1.419414
  C      -2.547438     -5.771411      1.841640
  N      -3.221101     -6.259519      3.068171
  C      -4.442894     -7.049086      2.783438
  C      -5.443529     -6.770790      3.894303
  N      -5.645166     -5.314013      3.969596
  Mo     -3.916346     -4.339064      4.224583
  N      -2.607488     -5.164048      5.469431
  C      -1.570040     -5.950902      4.796959
  C      -2.281056     -6.989517      3.949775
  H      -0.890170     -6.444674      5.498703
  H      -0.935128     -5.307932      4.164568
  H      -2.854585     -7.640599      4.623191
  H      -1.588442     -7.605531      3.351218
  H      -6.381070     -7.304072      3.687888
  H      -5.063037     -7.166837      4.853834
  H      -4.860789     -6.703579      1.829884
  H      -4.198167     -8.120753      2.693732
  H      -2.638113     -4.051143      0.562730
  H      -4.210700     -4.634730      1.058097
  H      -1.491409     -5.591622      2.085234
  H      -2.595233     -6.532508      1.044365
  C      -1.143221     -0.733748     -3.270009
  C      -1.780666     -0.612753     -1.887412
  C      -2.470146     -1.921836     -1.472219
  N      -3.122733     -1.950150     -0.165270
  C      -4.297603     -1.098257     -0.053415
  C      -5.022485     -1.402165      1.251012
  C      -4.074090     -1.192481      2.426595
  C      -2.818216     -2.089043      2.339406
  C      -1.798337     -1.698686      3.446220
  C      -1.455076     -0.209398      3.634738
  C      -0.238614     -0.263117      4.563572
  C       0.604342     -1.414868      3.990225
  C      -0.417511     -2.403819      3.372538
  C      -2.193900     -1.824699      0.947905
  C      -9.919837      0.627690      3.506411
  C      -9.672224     -0.732712      4.154295
  C      -8.237981     -1.208663      3.917076
  N      -7.970562     -2.542477      4.429644
  C      -8.135941     -2.727106      5.868572
  C      -7.454253     -4.001195      6.349352
  C      -7.709419     -5.136232      5.364647
  C      -7.057692     -4.841423      3.989118
  C      -7.895429     -5.514269      2.857172
  C      -9.350851     -4.984909      2.743986
  C      -9.682184     -5.070926      1.249713
  C      -8.368896     -4.652312      0.582774
  C      -7.293707     -5.354432      1.430008
  C      -6.995878     -3.319472      3.728711
  C      -1.185451    -10.634694      8.729950
  C      -1.752402     -9.217439      8.775860
  C      -2.376986     -8.810904      7.432414
  N      -2.982905     -7.485919      7.363731
  C      -4.259390     -7.366195      8.085653
  C      -4.485365     -5.926247      8.545187
  C      -4.089473     -4.941062      7.448480
  C      -2.607377     -5.081899      6.968367
  C      -1.767633     -3.850035      7.394075
  C      -1.847872     -3.452729      8.900711
  C      -0.410410     -3.061574      9.316606
  C       0.333109     -2.834663      7.993008
  C      -0.258590     -3.914321      7.083600
  C      -2.070492     -6.380623      7.608318
  H      -0.649054      0.200588     -3.570150
  H      -1.897887     -0.973523     -4.034763
  H      -0.386752     -1.533449     -3.288918
  H      -2.515592      0.208154     -1.886357
  H      -1.010734     -0.346744     -1.145352
  H      -3.232558     -2.179476     -2.227324
  H      -1.722889     -2.736251     -1.487203
  H      -4.039467     -0.014662     -0.074393
  H      -4.944576     -1.294992     -0.922340
  H      -5.900362     -0.746114      1.353378
  H      -5.386834     -2.441587      1.233520
  H      -3.741344     -0.141721      2.418094
  H      -4.587084     -1.355064      3.382734
  H      -2.262441     -2.020750      4.391077
  H      -1.171743      0.259131      2.677512
  H      -2.287148      0.373279      4.054004
  H       0.310365      0.687127      4.617158
  H      -0.570750     -0.508793      5.586448
  H       1.275773     -1.029498      3.208503
  H       1.240113     -1.887669      4.751724
  H      -0.445672     -3.354602      3.919977
  H      -0.139456     -2.651059      2.339675
  H      -1.356471     -2.513356      0.761252
  H      -1.749537     -0.809375      1.005623
  H      -9.236032      1.390261      3.909114
  H      -9.767618      0.583441      2.417284
  H     -10.946980      0.971995      3.687235
  H      -9.873154     -0.669958      5.234868
  H     -10.365945     -1.484867      3.744664
  H      -7.533103     -0.474609      4.363820
  H      -8.036279     -1.222799      2.834269
  H      -9.216745     -2.775648      6.090146
  H      -7.738803     -1.846567      6.409901
  H      -6.376223     -3.825684      6.453906
  H      -7.835606     -4.253570      7.349123
  H      -7.316907     -6.089676      5.748132
  H      -8.795027     -5.268775      5.240359
  H      -7.970658     -6.586020      3.095774
  H     -10.050362     -5.556726      3.368610
  H      -9.405595     -3.936115      3.074584
  H      -9.927803     -6.109404      0.972407
  H     -10.537682     -4.441799      0.966137
  H      -8.254245     -3.557333      0.656012
  H      -8.312725     -4.914357     -0.482847
  H      -6.344596     -4.799359      1.446254
  H      -7.068347     -6.345019      1.007143
  H      -5.945235     -2.995376      3.958028
  H      -7.116345     -3.117833      2.655422
  H      -1.972831    -11.369921      8.503878
  H      -0.729476    -10.918093      9.688635
  H      -0.411507    -10.727812      7.952319
  H      -2.508236     -9.144567      9.574615
  H      -0.953048     -8.504329      9.035352
  H      -1.599030     -8.870316      6.649159
  H      -3.152870     -9.545947      7.155960
  H      -4.299967     -8.043193      8.960474
  H      -5.077406     -7.674626      7.407099
  H      -3.922339     -5.727861      9.469554
  H      -5.547138     -5.787609      8.798024
  H      -4.746592     -5.142983      6.589761
  H      -4.289227     -3.908733      7.763017
  H      -2.174697     -3.009073      6.812202
  H      -2.231648     -4.268914      9.527296
  H      -2.542544     -2.610806      9.029429
  H      -0.384485     -2.188089      9.982348
  H       0.063366     -3.895202      9.858643
  H       1.425793     -2.898359      8.092819
  H       0.095117     -1.836686      7.587426
  H       0.162940     -4.892623      7.366849
  H      -0.040294     -3.753190      6.019547
  H      -1.899795     -6.175751      8.683908
  H      -1.084010     -6.658099      7.220958
  N      -4.273316     -2.861304      5.232206
  N      -4.528254     -1.941393      6.012656
  H      -4.078540     -1.044858      5.738557
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921511442612
  N      -3.172427     -3.537182      2.563703
  C      -3.181777     -4.464116      1.418859
  C      -2.550284     -5.773559      1.840736
  N      -3.223504     -6.260758      3.067749
  C      -4.446387     -7.049374      2.784498
  C      -5.444789     -6.769663      3.897043
  N      -5.646392     -5.312678      3.971546
  Mo     -3.917032     -4.339294      4.224425
  N      -2.607191     -5.164490      5.468036
  C      -1.571001     -5.952712      4.795209
  C      -2.283545     -6.991296      3.949091
  H      -0.891052     -6.446596      5.496823
  H      -0.936359     -5.310686      4.161697
  H      -2.857617     -7.641337      4.622965
  H      -1.592067     -7.608398      3.350342
  H      -6.383024     -7.303186      3.694317
  H      -5.061490     -7.164239      4.856105
  H      -4.865021     -6.703801      1.831315
  H      -4.202607     -8.121261      2.694907
  H      -2.638800     -4.052935      0.562356
  H      -4.212080     -4.634884      1.057280
  H      -1.493784     -5.595256      2.083336
  H      -2.599744     -6.534473      1.043398
  C      -1.137798     -0.733526     -3.267965
  C      -1.776605     -0.613116     -1.885930
  C      -2.466835     -1.922228     -1.472148
  N      -3.120611     -1.951038     -0.165850
  C      -4.295743     -1.099404     -0.054964
  C      -5.021700     -1.403007      1.248978
  C      -4.074007     -1.193573      2.425228
  C      -2.818228     -2.090324      2.338958
  C      -1.799304     -1.699894      3.446517
  C      -1.458530     -0.210266      3.637054
  C      -0.242661     -0.263204      4.566743
  C       0.602426     -1.413184      3.992903
  C      -0.417293     -2.402449      3.372099
  C      -2.192688     -1.825911      0.948082
  C      -9.925957      0.624865      3.504599
  C      -9.676789     -0.735901      4.151091
  C      -8.240199     -1.207437      3.918770
  N      -7.971379     -2.541243      4.430565
  C      -8.135286     -2.725762      5.869561
  C      -7.454651     -4.000748      6.349339
  C      -7.711720     -5.134956      5.364135
  C      -7.058864     -4.840291      3.989136
  C      -7.894766     -5.513505      2.856225
  C      -9.351122     -4.986421      2.744030
  C      -9.681914     -5.068273      1.249371
  C      -8.368803     -4.646361      0.584030
  C      -7.293340     -5.350271      1.429379
  C      -6.997009     -3.318104      3.728866
  C      -1.184852    -10.636255      8.728946
  C      -1.750183     -9.218394      8.775623
  C      -2.377230     -8.811443      7.433470
  N      -2.982616     -7.486218      7.366041
  C      -4.256358     -7.365190      8.092133
  C      -4.481912     -5.923802      8.547819
  C      -4.087581     -4.941473      7.448179
  C      -2.606118     -5.082574      6.966986
  C      -1.766324     -3.850661      7.392216
  C      -1.845941     -3.452995      8.898739
  C      -0.408743     -3.059469      9.313488
  C       0.334434     -2.834346      7.989354
  C      -0.257386     -3.915263      7.081619
  C      -2.068688     -6.381346      7.606535
  H      -0.642918      0.200794     -3.566986
  H      -1.891755     -0.972494     -4.033664
  H      -0.381648     -1.533534     -3.286600
  H      -2.511301      0.207988     -1.885133
  H      -1.007314     -0.347634     -1.143003
  H      -3.228658     -2.179171     -2.228101
  H      -1.719873     -2.736911     -1.486941
  H      -4.037899     -0.015733     -0.076086
  H      -4.941930     -1.296556     -0.924385
  H      -5.899412     -0.746624      1.350626
  H      -5.386544     -2.442308      1.231304
  H      -3.741139     -0.142853      2.417119
  H      -4.587587     -1.356337      3.380970
  H      -2.262877     -2.024058      4.390960
  H      -1.175278      0.259925      2.680639
  H      -2.291807      0.370581      4.056456
  H       0.304962      0.687753      4.621585
  H      -0.575267     -0.510117      5.589157
  H       1.274520     -1.025826      3.212753
  H       1.237570     -1.886421      4.754642
  H      -0.444356     -3.354616      3.917132
  H      -0.138024     -2.646572      2.338789
  H      -1.355137     -2.514576      0.761966
  H      -1.748338     -0.810625      1.006469
  H      -9.246485      1.388964      3.911669
  H      -9.768853      0.583122      2.416055
  H     -10.954999      0.965507      3.681558
  H      -9.881769     -0.675581      5.231062
  H     -10.366848     -1.489413      3.737873
  H      -7.539324     -0.472365      4.369971
  H      -8.034203     -1.218987      2.836804
  H      -9.215897     -2.773092      6.092363
  H      -7.736548     -1.845593      6.410346
  H      -6.376230     -3.826805      6.452542
  H      -7.835096     -4.253231      7.349390
  H      -7.321085     -6.089246      5.747310
  H      -8.797526     -5.265421      5.239216
  H      -7.967674     -6.585803      3.093155
  H     -10.049950     -5.560999      3.366855
  H      -9.407528     -3.938666      3.077645
  H      -9.926348     -6.106183      0.968926
  H     -10.537987     -4.439224      0.967360
  H      -8.254959     -3.551472      0.660549
  H      -8.312082     -4.905195     -0.482345
  H      -6.344355     -4.795134      1.446892
  H      -7.068031     -6.339751      1.003987
  H      -5.946362     -2.994471      3.958674
  H      -7.117754     -3.115911      2.655823
  H      -1.973552    -11.370721      8.504992
  H      -0.727015    -10.919802      9.686704
  H      -0.412776    -10.730577      7.949613
  H      -2.504294     -9.144495      9.575884
  H      -0.949511     -8.506055      9.033232
  H      -1.600784     -8.871280      6.648721
  H      -3.153850     -9.546203      7.158178
  H      -4.293220     -8.039166      8.969522
  H      -5.076499     -7.676829      7.417639
  H      -3.917776     -5.722858      9.470944
  H      -5.543353     -5.784316      8.801564
  H      -4.745625     -5.145775      6.590850
  H      -4.287400     -3.908455      7.760444
  H      -2.173893     -3.010028      6.810172
  H      -2.227808     -4.269574      9.526041
  H      -2.541846     -2.612110      9.027672
  H      -0.383722     -2.184685      9.977536
  H       0.066007     -3.891530      9.857054
  H       1.427133     -2.897977      8.089015
  H       0.096405     -1.836900      7.582514
  H       0.163968     -4.893199      7.366601
  H      -0.038854     -3.756225      6.017292
  H      -1.895261     -6.175227      8.681503
  H      -1.083353     -6.659924      7.216984
  N      -4.273171     -2.860833      5.231608
  N      -4.525906     -1.941912      6.013528
  H      -4.078194     -1.044712      5.738338
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921514440362
  N      -3.172107     -3.536475      2.564271
  C      -3.182983     -4.463457      1.419495
  C      -2.551600     -5.773148      1.840897
  N      -3.223339     -6.259818      3.068907
  C      -4.446191     -7.049310      2.787624
  C      -5.443602     -6.768495      3.900798
  N      -5.646112     -5.311393      3.973364
  Mo     -3.917052     -4.337772      4.225123
  N      -2.606457     -5.161969      5.468318
  C      -1.569838     -5.949063      4.794824
  C      -2.281910     -6.989039      3.949935
  H      -0.888210     -6.441288      5.495957
  H      -0.937136     -5.306429      4.159999
  H      -2.854877     -7.639345      4.624485
  H      -1.590251     -7.605674      3.350929
  H      -6.381879     -7.302821      3.700542
  H      -5.058653     -7.161227      4.859974
  H      -4.865577     -6.705117      1.834285
  H      -4.201967     -8.121187      2.699246
  H      -2.640669     -4.052516      0.562455
  H      -4.213666     -4.633946      1.058907
  H      -1.494657     -5.595385      2.081939
  H      -2.602517     -6.534099      1.043678
  C      -1.134425     -0.735536     -3.266989
  C      -1.773657     -0.614566     -1.885196
  C      -2.464846     -1.923182     -1.471431
  N      -3.118913     -1.951319     -0.165285
  C      -4.293800     -1.099290     -0.055010
  C      -5.020182     -1.401878      1.248945
  C      -4.072460     -1.192538      2.425164
  C      -2.817055     -2.089882      2.339460
  C      -1.798269     -1.699728      3.447335
  C      -1.457217     -0.210187      3.638170
  C      -0.241865     -0.263471      4.568542
  C       0.603221     -1.413752      3.995304
  C      -0.416342     -2.402481      3.373327
  C      -2.191104     -1.826202      0.948707
  C      -9.933736      0.620376      3.500459
  C      -9.681441     -0.738339      4.150009
  C      -8.244873     -1.208982      3.915498
  N      -7.974124     -2.541794      4.428895
  C      -8.134947     -2.723431      5.868663
  C      -7.453935     -3.997927      6.349238
  C      -7.711853     -5.133036      5.365312
  C      -7.058857     -4.839850      3.990078
  C      -7.894265     -5.515157      2.858059
  C      -9.351419     -4.989896      2.746463
  C      -9.682653     -5.071096      1.251827
  C      -8.370091     -4.647925      0.586267
  C      -7.293985     -5.351806      1.430792
  C      -6.998358     -3.317802      3.728201
  C      -1.188119    -10.639040      8.716676
  C      -1.751102     -9.220395      8.767639
  C      -2.382716     -8.810598      7.428494
  N      -2.986252     -7.484317      7.364871
  C      -4.257234     -7.362293      8.095637
  C      -4.481033     -5.920039      8.549437
  C      -4.086841     -4.939363      7.448463
  C      -2.605471     -5.081414      6.967339
  C      -1.764332     -3.850742      7.393395
  C      -1.844077     -3.453358      8.899887
  C      -0.407305     -3.057031      9.313990
  C       0.336480     -2.834824      7.989607
  C      -0.255482     -3.917030      7.083553
  C      -2.069669     -6.381608      7.605396
  H      -0.638803      0.198422     -3.565916
  H      -1.888243     -0.974085     -4.032955
  H      -0.378797     -1.536047     -3.285247
  H      -2.507866      0.206976     -1.884738
  H      -1.004460     -0.349416     -1.142057
  H      -3.226662     -2.179673     -2.227544
  H      -1.718440     -2.738383     -1.485975
  H      -4.035643     -0.015697     -0.076697
  H      -4.939850     -1.296698     -0.924482
  H      -5.897431     -0.744796      1.350245
  H      -5.385861     -2.440888      1.231709
  H      -3.739159     -0.141973      2.416746
  H      -4.586133     -1.354850      3.380928
  H      -2.262006     -2.023940      4.391674
  H      -1.173405      0.260029      2.681939
  H      -2.290545      0.370850      4.057214
  H       0.306061      0.687304      4.623586
  H      -0.575151     -0.510107      5.590808
  H       1.276239     -1.026601      3.215863
  H       1.237397     -1.887399      4.757586
  H      -0.443900     -3.355003      3.917747
  H      -0.136472     -2.645899      2.340006
  H      -1.353824     -2.515293      0.762938
  H      -1.746336     -0.811075      1.006937
  H      -9.253493      1.386161      3.903041
  H      -9.780253      0.575522      2.411527
  H     -10.962418      0.960819      3.679903
  H      -9.883699     -0.675366      5.230351
  H     -10.371644     -1.493794      3.740613
  H      -7.543772     -0.472664      4.364311
  H      -8.041265     -1.222209      2.833085
  H      -9.215062     -2.769852      6.093850
  H      -7.734662     -1.842325      6.406857
  H      -6.375339     -3.824302      6.451093
  H      -7.833356     -4.249343      7.349929
  H      -7.321645     -6.087150      5.749341
  H      -8.797725     -5.263101      5.240490
  H      -7.965333     -6.587393      3.095682
  H     -10.049383     -5.565708      3.369110
  H      -9.408978     -3.942428      3.080814
  H      -9.926425     -6.109008      0.970816
  H     -10.539263     -4.442505      0.970440
  H      -8.256840     -3.552995      0.663296
  H      -8.313618     -4.906158     -0.480272
  H      -6.344920     -4.796817      1.447727
  H      -7.069144     -6.341280      1.005153
  H      -5.948218     -2.992807      3.958495
  H      -7.118932     -3.116588      2.655017
  H      -1.978907    -11.371984      8.495085
  H      -0.726765    -10.924577      9.672151
  H      -0.419459    -10.733657      7.934001
  H      -2.501786     -9.146674      9.571112
  H      -0.948317     -8.509624      9.023022
  H      -1.609188     -8.870716      6.640887
  H      -3.161508     -9.543828      7.155162
  H      -4.291171     -8.034167      8.974803
  H      -5.079511     -7.675610      7.424525
  H      -3.915416     -5.718411      9.471527
  H      -5.541948     -5.778958      8.804477
  H      -4.745019     -5.144381      6.591423
  H      -4.286644     -3.905995      7.759635
  H      -2.170655     -3.009451      6.811376
  H      -2.223523     -4.271073      9.527160
  H      -2.541929     -2.614209      9.029505
  H      -0.383572     -2.180250      9.975435
  H       0.068080     -3.886887      9.860308
  H       1.429096     -2.898874      8.089914
  H       0.099242     -1.838003      7.580752
  H       0.164744     -4.894805      7.370872
  H      -0.036008     -3.760271      6.019045
  H      -1.894944     -6.176735      8.680371
  H      -1.085335     -6.661759      7.214578
  N      -4.272989     -2.858704      5.231655
  N      -4.523626     -1.939651      6.013911
  H      -4.075304     -1.042893      5.738366
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5679018-2b2N/orca E -6345.921514118081
  N      -3.171679     -3.536695      2.564036
  C      -3.182484     -4.463386      1.419081
  C      -2.551888     -5.773481      1.840381
  N      -3.224145     -6.260159      3.068098
  C      -4.447222     -7.049098      2.786292
  C      -5.444807     -6.768325      3.899222
  N      -5.646618     -5.311080      3.972416
  Mo     -3.917171     -4.338271      4.224616
  N      -2.607230     -5.163165      5.468124
  C      -1.570879     -5.950643      4.794583
  C      -2.283194     -6.989965      3.949181
  H      -0.889741     -6.443480      5.495734
  H      -0.937695     -5.308195      4.160000
  H      -2.856599     -7.640437      4.623208
  H      -1.591581     -7.606619      3.350146
  H      -6.383336     -7.301962      3.698500
  H      -5.060407     -7.161747      4.858328
  H      -4.866132     -6.704524      1.832870
  H      -4.203312     -8.121022      2.697659
  H      -2.639533     -4.052538      0.562383
  H      -4.213076     -4.633376      1.057978
  H      -1.494872     -5.596423      2.081636
  H      -2.603046     -6.534140      1.042885
  C      -1.134499     -0.735709     -3.267146
  C      -1.773329     -0.614708     -1.885178
  C      -2.465096     -1.923041     -1.471442
  N      -3.118831     -1.951032     -0.165118
  C      -4.293331     -1.098570     -0.054442
  C      -5.019493     -1.401168      1.249610
  C      -4.071394     -1.192379      2.425578
  C      -2.816288     -2.090161      2.339497
  C      -1.797173     -1.700370      3.447197
  C      -1.455826     -0.210947      3.638241
  C      -0.240682     -0.264664      4.568857
  C       0.604265     -1.415128      3.995764
  C      -0.415312     -2.403174      3.372666
  C      -2.190659     -1.826400      0.948631
  C      -9.937387      0.618467      3.500863
  C      -9.683543     -0.740087      4.150078
  C      -8.245814     -1.208234      3.916843
  N      -7.973376     -2.540845      4.429727
  C      -8.134957     -2.723740      5.869216
  C      -7.454252     -3.998593      6.349062
  C      -7.712616     -5.132858      5.364296
  C      -7.059317     -4.839161      3.989302
  C      -7.895075     -5.513660      2.857027
  C      -9.351775     -4.987044      2.745361
  C      -9.682960     -5.067675      1.250670
  C      -8.369986     -4.645663      0.585229
  C      -7.294521     -5.350360      1.429888
  C      -6.998612     -3.316998      3.727988
  C      -1.185095    -10.637410      8.720768
  C      -1.748954     -9.219064      8.770440
  C      -2.380575     -8.810907      7.430772
  N      -2.985123     -7.485124      7.365678
  C      -4.256128     -7.363441      8.096611
  C      -4.480924     -5.921075      8.549403
  C      -4.086975     -4.940271      7.448488
  C      -2.605609     -5.082050      6.967186
  C      -1.764694     -3.850930      7.392554
  C      -1.844480     -3.453115      8.898924
  C      -0.407677     -3.056790      9.312990
  C       0.336135     -2.834771      7.988583
  C      -0.255899     -3.916997      7.082608
  C      -2.069090     -6.381772      7.605684
  H      -0.638491      0.198063     -3.566013
  H      -1.888603     -0.973758     -4.032987
  H      -0.379252     -1.536575     -3.285721
  H      -2.507127      0.207207     -1.884346
  H      -1.003799     -0.350101     -1.142196
  H      -3.227212     -2.179008     -2.227426
  H      -1.719091     -2.738614     -1.486328
  H      -4.034778     -0.015061     -0.075966
  H      -4.939675     -1.295521     -0.923804
  H      -5.896443     -0.743742      1.351256
  H      -5.385590     -2.440014      1.232338
  H      -3.737731     -0.141931      2.417265
  H      -4.584839     -1.354735      3.381457
  H      -2.260725     -2.024678      4.391600
  H      -1.171786      0.259249      2.682055
  H      -2.289047      0.370284      4.057233
  H       0.307517      0.685941      4.624130
  H      -0.574322     -0.511298      5.591008
  H       1.278026     -1.028066      3.216932
  H       1.237730     -1.889269      4.758336
  H      -0.442973     -3.356389      3.915864
  H      -0.135245     -2.645214      2.339081
  H      -1.353640     -2.515688      0.762421
  H      -1.745489     -0.811427      1.006983
  H      -9.258311      1.385047      3.903913
  H      -9.783452      0.574067      2.411982
  H     -10.966576      0.957523      3.680046
  H      -9.886915     -0.678011      5.230264
  H     -10.372018     -1.496540      3.739613
  H      -7.546587     -0.471059      4.367070
  H      -8.041173     -1.220545      2.834632
  H      -9.215186     -2.770579      6.093838
  H      -7.735202     -1.842876      6.408196
  H      -6.375585     -3.825533      6.450985
  H      -7.833790     -4.250510      7.349580
  H      -7.322863     -6.087438      5.747640
  H      -8.798526     -5.262449      5.239299
  H      -7.966937     -6.585856      3.094447
  H     -10.050371     -5.562302      3.367809
  H      -9.408334     -3.939582      3.079872
  H      -9.927721     -6.105296      0.969459
  H     -10.538942     -4.438215      0.969326
  H      -8.255821     -3.550816      0.661982
  H      -8.313678     -4.904126     -0.481269
  H      -6.345030     -4.796082      1.447173
  H      -7.070252     -6.339936      1.004161
  H      -5.948082     -2.992729      3.957621
  H      -7.119814     -3.115183      2.654986
  H      -1.975493    -11.371016      8.499940
  H      -0.723552    -10.921782      9.676500
  H      -0.416450    -10.732462      7.938126
  H      -2.499668     -9.145242      9.573881
  H      -0.946652     -8.507542      9.025222
  H      -1.606592     -8.871175      6.643621
  H      -3.158689     -9.545027      7.157931
  H      -4.289549     -8.034281      8.976589
  H      -5.078095     -7.678256      7.425814
  H      -3.915392     -5.718753      9.471422
  H      -5.541879     -5.780378      8.804486
  H      -4.744955     -5.144904      6.591201
  H      -4.287198     -3.907060      7.760003
  H      -2.171357     -3.009983      6.810273
  H      -2.223911     -4.270710      9.526351
  H      -2.542346     -2.613963      9.028370
  H      -0.383948     -2.179907      9.974301
  H       0.067663     -3.886572      9.859454
  H       1.428743     -2.898954      8.088931
  H       0.099046     -1.837940      7.579669
  H       0.164326     -4.894740      7.370015
  H      -0.036440     -3.760364      6.018091
  H      -1.894309     -6.176330      8.680522
  H      -1.084712     -6.661616      7.214830
  N      -4.273464     -2.859592      5.231637
  N      -4.524230     -1.941117      6.014526
  H      -4.076470     -1.044001      5.739366
