115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7215.957150472647
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
  N      -4.464246     -2.718375      5.123639
  N      -4.695730     -1.621452      5.938174
  H      -4.685487     -0.779090      5.379607
  H      -3.973521     -1.567185      6.643259
  H      -5.596945     -1.718368      6.385493
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7215.988655158405
  N      -2.617540     -3.617305      2.685974
  C      -1.948761     -4.607952      1.844382
  C      -2.286075     -6.023600      2.285305
  N      -3.702819     -6.082190      2.665423
  C      -4.577617     -5.967869      1.495730
  C      -5.968092     -5.539851      1.932329
  N      -5.915637     -4.523992      2.983096
  Mo     -4.074443     -4.404784      3.894209
  N      -3.196766     -5.673746      5.217468
  C      -3.306867     -7.080221      4.854280
  C      -4.002877     -7.249494      3.502165
  H      -3.877183     -7.659885      5.604518
  H      -2.315256     -7.562394      4.791051
  H      -5.088786     -7.285260      3.645382
  H      -3.684937     -8.189383      3.018359
  H      -6.476436     -5.168198      1.026442
  H      -6.540383     -6.430374      2.256504
  H      -4.162050     -5.183094      0.853518
  H      -4.618583     -6.909476      0.922358
  H      -0.849777     -4.516117      1.900902
  H      -2.206368     -4.482553      0.775695
  H      -1.695894     -6.259295      3.175538
  H      -2.046299     -6.754926      1.495099
  C      -2.457845     -2.256246      2.130797
  C      -1.002229     -1.966709      1.686128
  C       0.066322     -2.096303      2.774852
  C       1.460903     -1.834306      2.198394
  C       2.586990     -2.079973      3.189887
  Cl      2.808720     -3.841979      3.506501
  C      -2.905545     -1.203697      3.163325
  C      -2.991659      0.227105      2.628921
  C      -3.971149      0.296078      1.457544
  C      -3.552877     -0.683742      0.363225
  C      -3.409530     -2.108048      0.903019
  C      -7.274735     -4.225264      3.469450
  C      -7.829013     -5.351836      4.415339
  C      -6.968455     -5.647283      5.645883
  C      -7.170883     -7.051274      6.224038
  C      -8.563861     -7.221271      6.809898
  Cl     -8.748437     -8.845585      7.566625
  C      -7.337482     -2.892825      4.246357
  C      -6.961295     -1.700347      3.362448
  C      -7.941590     -1.574734      2.195667
  C      -7.959358     -2.881042      1.398093
  C      -8.299472     -4.060820      2.314128
  C      -2.545441     -5.415675      6.515011
  C      -3.653658     -5.486967      7.604584
  C      -3.290582     -5.044389      9.021008
  C      -4.509541     -5.123687      9.944521
  C      -4.209401     -4.691058     11.371607
  Cl     -3.068486     -5.826604     12.185563
  C      -1.429072     -6.431258      6.862552
  C      -0.186892     -6.192537      6.002988
  C       0.499534     -4.873696      6.408692
  C      -0.493106     -3.923363      7.093808
  C      -1.885519     -4.001291      6.464810
  H      -0.741340     -2.631871      0.851626
  H      -0.967875     -0.946517      1.287881
  H       0.032032     -3.099466      3.220948
  H      -0.123502     -1.372200      3.578349
  H       1.623168     -2.463967      1.312932
  H       1.527824     -0.784791      1.874588
  H       2.381758     -1.616449      4.160494
  H       3.547596     -1.724780      2.804966
  H      -3.906924     -1.513628      3.473733
  H      -2.238922     -1.249304      4.033945
  H      -2.005037      0.591963      2.310079
  H      -3.332695      0.889592      3.437712
  H      -4.011597      1.316200      1.051954
  H      -4.980491      0.034086      1.812670
  H      -2.603194     -0.352969     -0.080168
  H      -4.299228     -0.685061     -0.443658
  H      -3.064216     -2.754131      0.083752
  H      -4.392935     -2.480399      1.228953
  H      -8.833689     -5.046706      4.732512
  H      -7.943384     -6.271850      3.823667
  H      -7.184837     -4.913530      6.434265
  H      -5.909104     -5.529790      5.359636
  H      -6.432449     -7.229375      7.017331
  H      -7.013953     -7.809269      5.444031
  H      -9.341509     -7.151503      6.043744
  H      -8.755877     -6.489489      7.601617
  H      -6.679691     -2.963750      5.116508
  H      -8.367148     -2.764745      4.608607
  H      -6.953793     -0.770849      3.951164
  H      -5.953312     -1.873486      2.961369
  H      -7.656408     -0.737098      1.544334
  H      -8.951448     -1.368692      2.581313
  H      -6.968782     -3.035277      0.946446
  H      -8.694095     -2.821693      0.583485
  H      -8.395881     -4.986606      1.733211
  H      -9.279720     -3.876347      2.774217
  H      -4.497060     -4.880613      7.243151
  H      -4.000062     -6.530390      7.649890
  H      -2.503003     -5.687538      9.431765
  H      -2.911473     -4.012895      9.018640
  H      -4.900949     -6.150385      9.951919
  H      -5.305529     -4.465180      9.564186
  H      -3.729929     -3.706864     11.401262
  H      -5.113531     -4.682271     11.987812
  H      -1.790382     -7.461226      6.765292
  H      -1.155384     -6.302328      7.915624
  H      -0.487782     -6.136032      4.947724
  H       0.512511     -7.033055      6.097490
  H       1.334948     -5.076630      7.091674
  H       0.921413     -4.393047      5.517113
  H      -0.124767     -2.890973      7.020561
  H      -0.558484     -4.161719      8.163814
  H      -2.529916     -3.279620      6.982896
  H      -1.820310     -3.714877      5.407056
  N      -4.427874     -2.826692      5.150798
  N      -4.657623     -1.749481      6.005502
  H      -4.661403     -0.859866      5.475867
  H      -3.917068     -1.704668      6.721435
  H      -5.568706     -1.853940      6.477427
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.006193889897
  N      -2.613358     -3.620233      2.685126
  C      -1.932598     -4.614909      1.824618
  C      -2.256727     -6.035717      2.263573
  N      -3.692670     -6.092857      2.656285
  C      -4.581324     -5.977357      1.471418
  C      -5.965974     -5.545739      1.921037
  N      -5.900095     -4.518619      2.985992
  Mo     -4.064397     -4.379391      3.905710
  N      -3.197702     -5.662288      5.209726
  C      -3.298860     -7.090991      4.857443
  C      -3.996838     -7.276031      3.506857
  H      -3.864502     -7.666924      5.613384
  H      -2.301181     -7.561815      4.805665
  H      -5.086182     -7.313998      3.649539
  H      -3.678656     -8.215550      3.022342
  H      -6.482832     -5.171003      1.022060
  H      -6.541155     -6.430790      2.252855
  H      -4.162224     -5.194747      0.824438
  H      -4.622610     -6.920034      0.900508
  H      -0.833906     -4.514539      1.874779
  H      -2.197402     -4.480964      0.759105
  H      -1.660624     -6.276371      3.152308
  H      -2.023193     -6.768201      1.472749
  C      -2.459647     -2.240794      2.127588
  C      -1.003694     -1.964408      1.680777
  C       0.071006     -2.103802      2.764460
  C       1.466755     -1.854483      2.183684
  C       2.600393     -2.110111      3.163562
  Cl      2.814517     -3.880043      3.481737
  C      -2.894755     -1.179951      3.164459
  C      -2.978951      0.249745      2.620491
  C      -3.969766      0.317379      1.454690
  C      -3.564196     -0.670863      0.360039
  C      -3.420395     -2.095634      0.905054
  C      -7.274955     -4.221996      3.484923
  C      -7.821720     -5.354964      4.422401
  C      -6.981062     -5.669570      5.665537
  C      -7.189793     -7.080715      6.227541
  C      -8.590396     -7.266350      6.789895
  Cl     -8.782810     -8.903077      7.528233
  C      -7.343867     -2.889304      4.265404
  C      -6.976398     -1.683114      3.390803
  C      -7.954960     -1.562419      2.218019
  C      -7.961446     -2.867994      1.411143
  C      -8.293956     -4.057099      2.323050
  C      -2.543717     -5.391444      6.521639
  C      -3.660848     -5.459451      7.599591
  C      -3.301397     -5.022514      9.019566
  C      -4.524320     -5.092675      9.939697
  C      -4.236964     -4.666880     11.371549
  Cl     -3.108877     -5.812333     12.200736
  C      -1.431686     -6.414245      6.857843
  C      -0.186090     -6.172446      6.000366
  C       0.504957     -4.855276      6.423258
  C      -0.485464     -3.907046      7.123103
  C      -1.876372     -3.971937      6.487246
  H      -0.749953     -2.632142      0.841395
  H      -0.966014     -0.941804      1.278113
  H       0.031618     -3.111012      3.214144
  H      -0.109236     -1.377761      3.574874
  H       1.619761     -2.485680      1.292987
  H       1.542483     -0.801450      1.858238
  H       2.410332     -1.644378      4.139955
  H       3.563256     -1.761750      2.771134
  H      -3.899254     -1.479706      3.492762
  H      -2.221036     -1.228635      4.035077
  H      -1.990234      0.611848      2.289856
  H      -3.307741      0.920214      3.432485
  H      -4.012083      1.338663      1.043852
  H      -4.981788      0.060374      1.822307
  H      -2.614190     -0.342063     -0.094199
  H      -4.316800     -0.675049     -0.445063
  H      -3.081460     -2.750792      0.085676
  H      -4.406354     -2.464748      1.237764
  H      -8.833001     -5.049101      4.730989
  H      -7.931392     -6.273619      3.819138
  H      -7.205959     -4.938867      6.461010
  H      -5.916793     -5.558046      5.408659
  H      -6.460288     -7.265839      7.033171
  H      -7.015359     -7.831929      5.439144
  H      -9.361201     -7.191006      6.012779
  H      -8.800445     -6.541847      7.588316
  H      -6.685983     -2.961874      5.142028
  H      -8.378909     -2.775070      4.626668
  H      -6.977750     -0.755014      3.988953
  H      -5.962123     -1.836562      2.990010
  H      -7.677253     -0.713830      1.571740
  H      -8.971943     -1.368295      2.602721
  H      -6.965727     -3.012350      0.956130
  H      -8.696237     -2.810701      0.592797
  H      -8.385221     -4.984972      1.739366
  H      -9.278500     -3.881392      2.785228
  H      -4.499701     -4.844882      7.229880
  H      -4.019418     -6.503807      7.640426
  H      -2.516961     -5.673237      9.434951
  H      -2.910242     -3.990134      9.021113
  H      -4.927269     -6.119132      9.941932
  H      -5.317011     -4.424853      9.554231
  H      -3.750953     -3.682492     11.411253
  H      -5.148976     -4.652192     11.980693
  H      -1.801121     -7.443955      6.753830
  H      -1.160988     -6.294552      7.916939
  H      -0.487406     -6.106582      4.941050
  H       0.512379     -7.017949      6.084474
  H       1.342036     -5.070232      7.105211
  H       0.931595     -4.361622      5.535284
  H      -0.113119     -2.871557      7.065806
  H      -0.554234     -4.157938      8.194007
  H      -2.530497     -3.251807      7.005907
  H      -1.798008     -3.665111      5.435855
  N      -4.405008     -2.906335      5.116745
  N      -4.620827     -1.838099      5.986531
  H      -4.626882     -0.919171      5.480270
  H      -3.870265     -1.801024      6.708512
  H      -5.535582     -1.928894      6.477800
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.014069048043
  N      -2.626812     -3.635439      2.677968
  C      -1.939407     -4.626054      1.814278
  C      -2.256441     -6.044660      2.254707
  N      -3.695996     -6.101381      2.641521
  C      -4.583097     -5.976006      1.454939
  C      -5.959981     -5.546454      1.911889
  N      -5.882540     -4.521902      2.978901
  Mo     -4.061845     -4.367981      3.898507
  N      -3.213353     -5.653971      5.181686
  C      -3.320223     -7.086365      4.844706
  C      -4.016473     -7.275967      3.499574
  H      -3.887650     -7.649963      5.607491
  H      -2.322209     -7.553797      4.803260
  H      -5.107679     -7.300219      3.632803
  H      -3.705160     -8.218203      3.017699
  H      -6.485608     -5.163370      1.022763
  H      -6.536777     -6.426399      2.250092
  H      -4.153897     -5.197029      0.809841
  H      -4.623563     -6.918830      0.885531
  H      -0.842648     -4.515298      1.865451
  H      -2.206799     -4.485823      0.751561
  H      -1.666238     -6.291306      3.146569
  H      -2.026766     -6.779522      1.466023
  C      -2.482241     -2.241343      2.134104
  C      -1.025901     -1.971050      1.692741
  C       0.048953     -2.133984      2.770843
  C       1.447705     -1.893032      2.196231
  C       2.580345     -2.176624      3.167000
  Cl      2.772817     -3.957971      3.464231
  C      -2.910703     -1.191366      3.184708
  C      -2.986272      0.242216      2.647119
  C      -3.972869      0.326529      1.477489
  C      -3.575099     -0.659852      0.377075
  C      -3.440810     -2.089890      0.914287
  C      -7.253285     -4.222597      3.506720
  C      -7.774362     -5.371222      4.423169
  C      -6.912113     -5.701472      5.645940
  C      -7.099039     -7.124160      6.186587
  C      -8.486881     -7.340185      6.766688
  Cl     -8.650612     -8.995430      7.477037
  C      -7.295624     -2.903115      4.308054
  C      -6.934456     -1.680702      3.456149
  C      -7.921513     -1.534091      2.292428
  C      -7.950760     -2.826380      1.463410
  C      -8.279674     -4.030607      2.356664
  C      -2.566441     -5.359646      6.501877
  C      -3.698157     -5.401240      7.561279
  C      -3.345812     -4.955215      8.980884
  C      -4.572670     -4.993882      9.896539
  C      -4.293960     -4.559125     11.325833
  Cl     -3.187525     -5.712588     12.180123
  C      -1.467383     -6.387957      6.855805
  C      -0.210034     -6.166230      6.010880
  C       0.484641     -4.846895      6.426795
  C      -0.506157     -3.883558      7.107700
  C      -1.889486     -3.945216      6.454375
  H      -0.777707     -2.627392      0.841835
  H      -0.982590     -0.943882      1.298305
  H       0.000017     -3.146756      3.208219
  H      -0.123722     -1.420715      3.596061
  H       1.593831     -2.510641      1.293485
  H       1.538519     -0.835693      1.884262
  H       2.403043     -1.722482      4.152181
  H       3.548103     -1.836457      2.778321
  H      -3.917406     -1.485572      3.519445
  H      -2.239104     -1.253923      4.057941
  H      -1.993542      0.600416      2.321058
  H      -3.306959      0.911929      3.463986
  H      -4.009122      1.351659      1.074251
  H      -4.988547      0.077935      1.841701
  H      -2.621739     -0.334090     -0.075326
  H      -4.324421     -0.654233     -0.431932
  H      -3.103802     -2.747027      0.094740
  H      -4.430573     -2.456191      1.241310
  H      -8.785483     -5.077335      4.748973
  H      -7.890463     -6.280580      3.804766
  H      -7.121496     -4.982219      6.458342
  H      -5.848776     -5.583114      5.381273
  H      -6.353456     -7.317426      6.976033
  H      -6.926209     -7.858609      5.380610
  H      -9.274083     -7.258346      6.005648
  H      -8.695122     -6.633256      7.582332
  H      -6.628958     -2.999953      5.177267
  H      -8.325356     -2.793423      4.687490
  H      -6.923402     -0.764524      4.073849
  H      -5.922389     -1.824004      3.044757
  H      -7.646499     -0.673870      1.659305
  H      -8.934232     -1.338363      2.690566
  H      -6.962214     -2.970728      0.990067
  H      -8.693972     -2.748833      0.653768
  H      -8.386663     -4.948852      1.760165
  H      -9.258297     -3.859457      2.835973
  H      -4.522744     -4.777752      7.171355
  H      -4.078507     -6.438915      7.608132
  H      -2.572117     -5.611677      9.410300
  H      -2.934561     -3.929147      8.975246
  H      -4.996605     -6.012727      9.906181
  H      -5.354691     -4.317871      9.498966
  H      -3.794836     -3.580250     11.363606
  H      -5.211015     -4.523937     11.927403
  H      -1.847649     -7.414907      6.765050
  H      -1.210426     -6.258014      7.918755
  H      -0.498834     -6.113718      4.946221
  H       0.482036     -7.015855      6.110197
  H       1.314167     -5.060007      7.119391
  H       0.926690     -4.364493      5.539720
  H      -0.126021     -2.850242      7.047761
  H      -0.589118     -4.121526      8.181480
  H      -2.551363     -3.213938      6.951267
  H      -1.792988     -3.642541      5.402142
  N      -4.401509     -3.014306      5.069902
  N      -4.602072     -1.968873      5.957350
  H      -4.603426     -1.024982      5.487472
  H      -3.848132     -1.951953      6.680198
  H      -5.514064     -2.049164      6.460862
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.016891394602
  N      -2.652142     -3.624158      2.669624
  C      -1.948777     -4.606964      1.817947
  C      -2.247534     -6.024118      2.271465
  N      -3.679559     -6.097737      2.658422
  C      -4.565294     -5.991724      1.478193
  C      -5.945998     -5.582984      1.933554
  N      -5.881767     -4.555067      2.989405
  Mo     -4.065153     -4.348906      3.907069
  N      -3.186771     -5.624174      5.178913
  C      -3.289199     -7.054994      4.860087
  C      -3.989341     -7.260341      3.523496
  H      -3.843343     -7.614882      5.635781
  H      -2.286261     -7.511113      4.813797
  H      -5.078772     -7.288451      3.655055
  H      -3.672029     -8.204391      3.048350
  H      -6.480188     -5.208065      1.045650
  H      -6.511229     -6.467794      2.278354
  H      -4.144922     -5.213679      0.828473
  H      -4.590079     -6.940248      0.916362
  H      -0.854596     -4.476645      1.870594
  H      -2.217708     -4.477111      0.754484
  H      -1.656239     -6.260166      3.163884
  H      -2.012293     -6.762564      1.487265
  C      -2.510507     -2.225178      2.144387
  C      -1.051834     -1.949208      1.713779
  C       0.020297     -2.134766      2.788904
  C       1.420216     -1.888319      2.222381
  C       2.550396     -2.203041      3.184425
  Cl      2.724415     -3.992225      3.443243
  C      -2.940994     -1.193642      3.207381
  C      -3.010809      0.245301      2.687339
  C      -3.984039      0.346649      1.509094
  C      -3.584021     -0.628039      0.399759
  C      -3.459606     -2.063306      0.922984
  C      -7.263233     -4.255443      3.492568
  C      -7.813725     -5.407659      4.382381
  C      -7.022571     -5.702657      5.658548
  C      -7.222210     -7.114877      6.219507
  C      -8.639610     -7.342966      6.715104
  Cl     -8.821641     -8.985383      7.448953
  C      -7.335348     -2.939163      4.291180
  C      -6.950955     -1.711680      3.461152
  C      -7.883201     -1.566094      2.254918
  C      -7.885213     -2.858245      1.429030
  C      -8.246209     -4.061480      2.306902
  C      -2.520796     -5.324807      6.488638
  C      -3.646209     -5.332139      7.553881
  C      -3.277680     -4.918292      8.977916
  C      -4.503500     -4.929436      9.893708
  C      -4.211345     -4.531522     11.329654
  Cl     -3.139876     -5.734786     12.158445
  C      -1.451358     -6.383991      6.839804
  C      -0.193498     -6.207740      5.987822
  C       0.541749     -4.907131      6.383839
  C      -0.412497     -3.911938      7.066096
  C      -1.800305     -3.936979      6.422462
  H      -0.803805     -2.585510      0.849499
  H      -1.004048     -0.917016      1.336645
  H      -0.032026     -3.153140      3.207496
  H      -0.151414     -1.441505      3.629152
  H       1.563310     -2.481095      1.304153
  H       1.519467     -0.826379      1.934812
  H       2.380751     -1.769845      4.178951
  H       3.520610     -1.865576      2.802644
  H      -3.948277     -1.487985      3.534383
  H      -2.278001     -1.271026      4.084312
  H      -2.015322      0.604615      2.377572
  H      -3.334691      0.906555      3.507878
  H      -4.016302      1.375993      1.120310
  H      -5.002053      0.098752      1.860896
  H      -2.627934     -0.302339     -0.043270
  H      -4.325870     -0.608872     -0.414238
  H      -3.121175     -2.716707      0.103052
  H      -4.452421     -2.427635      1.238688
  H      -8.848717     -5.134952      4.642378
  H      -7.880637     -6.323905      3.770294
  H      -7.281619     -4.969573      6.441796
  H      -5.945994     -5.576395      5.457695
  H      -6.524602     -7.278827      7.056653
  H      -6.985976     -7.862658      5.444366
  H      -9.378296     -7.289634      5.906148
  H      -8.910979     -6.623699      7.499151
  H      -6.709730     -3.041255      5.185102
  H      -8.377400     -2.835715      4.634141
  H      -6.974773     -0.799136      4.081333
  H      -5.920217     -1.838815      3.096762
  H      -7.581423     -0.708104      1.633670
  H      -8.909740     -1.364936      2.608563
  H      -6.883062     -3.005258      0.990120
  H      -8.596570     -2.779447      0.592894
  H      -8.333988     -4.978682      1.708157
  H      -9.241210     -3.892626      2.750430
  H      -4.445824     -4.674317      7.173085
  H      -4.068614     -6.351767      7.589857
  H      -2.525122     -5.603491      9.396258
  H      -2.830017     -3.909390      8.988067
  H      -4.966552     -5.930101      9.882793
  H      -5.261893     -4.221616      9.510120
  H      -3.683168     -3.570407     11.387332
  H      -5.125309     -4.479537     11.932667
  H      -1.864844     -7.397633      6.762329
  H      -1.185524     -6.256437      7.899761
  H      -0.486049     -6.159232      4.925742
  H       0.473027     -7.075841      6.090150
  H       1.371527     -5.137202      7.068825
  H       0.989402     -4.446229      5.490457
  H      -0.002269     -2.891987      6.999336
  H      -0.494318     -4.139968      8.140549
  H      -2.431997     -3.181811      6.918115
  H      -1.702727     -3.640177      5.368417
  N      -4.434401     -3.012170      5.091629
  N      -4.637193     -1.975692      5.982744
  H      -4.640667     -1.029138      5.526072
  H      -3.883414     -1.962559      6.699675
  H      -5.542128     -2.061133      6.489526
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.018575682980
  N      -2.659719     -3.643483      2.640347
  C      -1.962166     -4.624187      1.792020
  C      -2.258406     -6.035421      2.259147
  N      -3.678639     -6.107526      2.657742
  C      -4.570413     -6.006665      1.491613
  C      -5.946649     -5.597217      1.952778
  N      -5.874797     -4.567651      2.997376
  Mo     -4.055401     -4.332744      3.902881
  N      -3.169475     -5.610728      5.165093
  C      -3.275388     -7.038110      4.861813
  C      -3.985244     -7.250974      3.533908
  H      -3.823316     -7.590466      5.648333
  H      -2.271927     -7.492765      4.810869
  H      -5.073161     -7.270128      3.667926
  H      -3.675388     -8.202452      3.066408
  H      -6.488455     -5.223598      1.069144
  H      -6.510657     -6.479352      2.306783
  H      -4.152372     -5.236126      0.833571
  H      -4.597081     -6.960437      0.936468
  H      -0.868560     -4.489954      1.835035
  H      -2.241553     -4.497948      0.730294
  H      -1.660398     -6.270096      3.145598
  H      -2.033826     -6.779458      1.475678
  C      -2.504347     -2.240394      2.136957
  C      -1.047969     -1.971796      1.687349
  C       0.052024     -2.188954      2.726205
  C       1.432234     -1.925563      2.121571
  C       2.598894     -2.282632      3.021011
  Cl      2.779511     -4.081522      3.189459
  C      -2.903570     -1.223347      3.220072
  C      -2.959304      0.222047      2.720954
  C      -3.937798      0.352527      1.551677
  C      -3.566755     -0.612503      0.424960
  C      -3.461621     -2.054626      0.930663
  C      -7.254482     -4.265699      3.511037
  C      -7.800898     -5.440850      4.366019
  C      -7.017004     -5.747604      5.640842
  C      -7.211450     -7.168822      6.179308
  C      -8.631320     -7.418716      6.654295
  Cl     -8.805809     -9.074551      7.356802
  C      -7.320636     -2.971437      4.339825
  C      -6.944592     -1.719515      3.548186
  C      -7.861642     -1.543546      2.336707
  C      -7.870376     -2.814558      1.483814
  C      -8.237102     -4.034636      2.329379
  C      -2.532143     -5.288056      6.485245
  C      -3.677067     -5.307204      7.528520
  C      -3.340525     -4.888244      8.958988
  C      -4.575636     -4.919637      9.859716
  C      -4.308507     -4.522090     11.299283
  Cl     -3.221715     -5.706558     12.133634
  C      -1.448516     -6.319522      6.877038
  C      -0.172346     -6.126433      6.060090
  C       0.516586     -4.800141      6.445206
  C      -0.476227     -3.819035      7.085982
  C      -1.844962     -3.890488      6.408767
  H      -0.826850     -2.583652      0.799536
  H      -0.996038     -0.933980      1.329811
  H       0.012081     -3.216400      3.119929
  H      -0.092522     -1.524316      3.592580
  H       1.538844     -2.475149      1.173223
  H       1.526943     -0.854951      1.871895
  H       2.475153     -1.895394      4.039814
  H       3.553116     -1.931645      2.614513
  H      -3.908876     -1.503700      3.558283
  H      -2.235492     -1.326000      4.088760
  H      -1.961681      0.571194      2.411678
  H      -3.264409      0.878459      3.550926
  H      -3.961992      1.387196      1.180125
  H      -4.955400      0.116043      1.908600
  H      -2.611868     -0.298357     -0.025629
  H      -4.314776     -0.568446     -0.380925
  H      -3.144518     -2.709369      0.105071
  H      -4.457190     -2.403726      1.250905
  H      -8.843014     -5.191042      4.618503
  H      -7.857745     -6.344878      3.738429
  H      -7.275847     -5.025907      6.432850
  H      -5.938605     -5.613335      5.451225
  H      -6.520555     -7.341196      7.017970
  H      -6.957884     -7.901527      5.396829
  H      -9.361574     -7.357547      5.839613
  H      -8.919799     -6.716178      7.445985
  H      -6.704097     -3.101282      5.233862
  H      -8.361503     -2.880248      4.688563
  H      -6.982967     -0.826147      4.193031
  H      -5.908484     -1.818023      3.193565
  H      -7.552799     -0.673536      1.738270
  H      -8.888349     -1.341402      2.686055
  H      -6.871842     -2.958638      1.039471
  H      -8.579064     -2.710724      0.649237
  H      -8.336868     -4.935333      1.710718
  H      -9.230850     -3.872091      2.777093
  H      -4.476678     -4.660876      7.131974
  H      -4.091334     -6.328707      7.555249
  H      -2.580828     -5.556952      9.387747
  H      -2.907078     -3.874542      8.977602
  H      -5.027747     -5.923631      9.838919
  H      -5.341582     -4.225139      9.470179
  H      -3.801714     -3.551521     11.368791
  H      -5.229090     -4.491000     11.891954
  H      -1.837767     -7.341711      6.812029
  H      -1.215385     -6.170644      7.940987
  H      -0.433504     -6.110057      4.990338
  H       0.512477     -6.974152      6.197651
  H       1.337009     -4.992939      7.151402
  H       0.972875     -4.345503      5.555176
  H      -0.089722     -2.791276      7.014886
  H      -0.579659     -4.030137      8.160696
  H      -2.503727     -3.139916      6.874300
  H      -1.731983     -3.603575      5.352527
  N      -4.433877     -3.016854      5.131448
  N      -4.607649     -1.994038      6.041013
  H      -4.599747     -1.039461      5.608760
  H      -3.844401     -2.007466      6.742208
  H      -5.500624     -2.073706      6.561921
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.019347662571
  N      -2.693641     -3.648666      2.601021
  C      -1.984102     -4.624506      1.760502
  C      -2.280436     -6.035893      2.227865
  N      -3.699202     -6.110597      2.623107
  C      -4.592398     -6.007323      1.460623
  C      -5.968892     -5.604512      1.925015
  N      -5.894524     -4.582056      2.973802
  Mo     -4.077795     -4.321733      3.873645
  N      -3.183722     -5.609561      5.125351
  C      -3.302619     -7.034868      4.830453
  C      -4.014808     -7.244798      3.504284
  H      -3.850804     -7.580429      5.621932
  H      -2.301747     -7.497154      4.776709
  H      -5.103299     -7.253472      3.637878
  H      -3.714442     -8.202426      3.041412
  H      -6.512972     -5.226012      1.045146
  H      -6.530522     -6.489864      2.273929
  H      -4.177762     -5.235459      0.801866
  H      -4.616667     -6.960237      0.902252
  H      -0.892009     -4.484262      1.808481
  H      -2.259041     -4.499449      0.696727
  H      -1.681961     -6.271577      3.113845
  H      -2.053656     -6.779515      1.443520
  C      -2.522059     -2.238322      2.118939
  C      -1.047013     -1.961429      1.740596
  C      -0.007843     -2.158181      2.841864
  C       1.406048     -1.904620      2.319378
  C       2.511656     -2.260674      3.292519
  Cl      2.648182     -4.058955      3.509502
  C      -2.965585     -1.231028      3.192369
  C      -3.000514      0.218060      2.701979
  C      -3.922857      0.356118      1.489258
  C      -3.504242     -0.600979      0.372606
  C      -3.425002     -2.046364      0.874065
  C      -7.267409     -4.275367      3.510876
  C      -7.779999     -5.453641      4.378763
  C      -6.959557     -5.740942      5.634475
  C      -7.126555     -7.160371      6.188083
  C      -8.533872     -7.426360      6.690092
  Cl     -8.673906     -9.080645      7.402971
  C      -7.310463     -2.983990      4.344200
  C      -6.966426     -1.726216      3.549082
  C      -7.902359     -1.551262      2.352266
  C      -7.932587     -2.821444      1.500709
  C      -8.281854     -4.038375      2.354078
  C      -2.527069     -5.288060      6.439635
  C      -3.664273     -5.248681      7.491335
  C      -3.296843     -4.830056      8.914575
  C      -4.518376     -4.804641      9.832730
  C      -4.215617     -4.409653     11.265650
  Cl     -3.158065     -5.627089     12.090017
  C      -1.483294     -6.357515      6.843869
  C      -0.200249     -6.234772      6.025689
  C       0.542417     -4.931348      6.385358
  C      -0.409113     -3.899312      7.008592
  C      -1.783145     -3.924231      6.336085
  H      -0.774790     -2.577421      0.868972
  H      -0.981272     -0.926428      1.376420
  H      -0.069067     -3.178261      3.249341
  H      -0.205455     -1.483642      3.690490
  H       1.567402     -2.462486      1.383232
  H       1.523242     -0.837067      2.064102
  H       2.336296     -1.851303      4.295255
  H       3.494636     -1.934419      2.936423
  H      -3.984516     -1.510458      3.489148
  H      -2.336482     -1.342996      4.088762
  H      -1.988996      0.570815      2.444190
  H      -3.343679      0.870080      3.520905
  H      -3.932431      1.394230      1.125775
  H      -4.956515      0.118139      1.797751
  H      -2.530065     -0.286297     -0.034826
  H      -4.215697     -0.547927     -0.465504
  H      -3.075014     -2.701717      0.062064
  H      -4.435672     -2.392509      1.147920
  H      -8.822084     -5.222965      4.651582
  H      -7.839770     -6.362242      3.758458
  H      -7.199094     -5.013129      6.427303
  H      -5.886942     -5.598209      5.416213
  H      -6.416907     -7.319362      7.013408
  H      -6.876457     -7.895823      5.406344
  H      -9.280150     -7.378647      5.888711
  H      -8.818718     -6.723508      7.483297
  H      -6.671119     -3.113839      5.224677
  H      -8.341738     -2.899480      4.724809
  H      -7.005834     -0.836061      4.198989
  H      -5.933543     -1.804058      3.179012
  H      -7.602314     -0.681927      1.747857
  H      -8.922685     -1.343327      2.718549
  H      -6.945899     -2.969838      1.030872
  H      -8.660334     -2.715095      0.682409
  H      -8.406744     -4.938743      1.739492
  H      -9.263070     -3.871727      2.828321
  H      -4.439258     -4.572630      7.094990
  H      -4.124945     -6.250198      7.529001
  H      -2.556077     -5.521539      9.341094
  H      -2.822387     -3.833823      8.918479
  H      -5.014286     -5.787919      9.824380
  H      -5.262819     -4.082785      9.449606
  H      -3.674520     -3.456725     11.323463
  H      -5.125607     -4.343460     11.872144
  H      -1.916557     -7.363293      6.799928
  H      -1.242556     -6.202059      7.905496
  H      -0.457408     -6.232158      4.954158
  H       0.448139     -7.107837      6.182255
  H       1.356112     -5.143690      7.094480
  H       1.018396     -4.513286      5.488054
  H       0.019932     -2.889401      6.923184
  H      -0.520033     -4.088916      8.086896
  H      -2.403370     -3.136723      6.793966
  H      -1.665795     -3.654398      5.275538
  N      -4.488804     -3.038094      5.127383
  N      -4.665154     -2.022516      6.046411
  H      -4.642747     -1.061107      5.629394
  H      -3.907965     -2.050238      6.756010
  H      -5.563069     -2.101470      6.559904
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.020137711786
  N      -2.705534     -3.627821      2.601998
  C      -1.978609     -4.595550      1.765993
  C      -2.259219     -6.009056      2.237366
  N      -3.679791     -6.098288      2.627334
  C      -4.570701     -6.006368      1.458700
  C      -5.954170     -5.618722      1.916583
  N      -5.895527     -4.600269      2.971834
  Mo     -4.085925     -4.306078      3.875520
  N      -3.182963     -5.583980      5.135825
  C      -3.285671     -7.012200      4.843662
  C      -3.989544     -7.232995      3.513745
  H      -3.833155     -7.561241      5.632712
  H      -2.280152     -7.466732      4.797639
  H      -5.078857     -7.251013      3.644960
  H      -3.681016     -8.190868      3.057260
  H      -6.497555     -5.242253      1.034791
  H      -6.508367     -6.511810      2.256799
  H      -4.164070     -5.229712      0.799645
  H      -4.582111     -6.958768      0.899336
  H      -0.888556     -4.442328      1.820410
  H      -2.248543     -4.476200      0.700304
  H      -1.658990     -6.233356      3.126127
  H      -2.019122     -6.751983      1.456507
  C      -2.516853     -2.208705      2.146130
  C      -1.049055     -1.949828      1.727498
  C       0.026641     -2.215408      2.777753
  C       1.422327     -1.947074      2.214087
  C       2.562798     -2.390784      3.108009
  Cl      2.682999     -4.202333      3.176216
  C      -2.910957     -1.217956      3.256000
  C      -2.924403      0.244570      2.802242
  C      -3.872379      0.435853      1.616477
  C      -3.507883     -0.504950      0.467504
  C      -3.452385     -1.964120      0.933102
  C      -7.278587     -4.309842      3.496200
  C      -7.777854     -5.487351      4.374681
  C      -6.967659     -5.745421      5.644232
  C      -7.125841     -7.158993      6.216018
  C      -8.538405     -7.437129      6.696625
  Cl     -8.669562     -9.084014      7.428487
  C      -7.359008     -3.009296      4.312023
  C      -7.030295     -1.756383      3.503497
  C      -7.946788     -1.618108      2.285974
  C      -7.940461     -2.902960      1.455147
  C      -8.283090     -4.109986      2.325105
  C      -2.537394     -5.262801      6.455736
  C      -3.679434     -5.224838      7.503131
  C      -3.317871     -4.806984      8.928119
  C      -4.541487     -4.790270      9.843658
  C      -4.243542     -4.396517     11.278337
  Cl     -3.174644     -5.605593     12.100858
  C      -1.502424     -6.341190      6.859090
  C      -0.212562     -6.222956      6.050727
  C       0.535983     -4.926006      6.424230
  C      -0.413938     -3.890848      7.045707
  C      -1.783711     -3.902674      6.363046
  H      -0.822227     -2.535241      0.821607
  H      -0.972076     -0.901748      1.403131
  H      -0.031319     -3.256425      3.132350
  H      -0.130716     -1.583924      3.667868
  H       1.533541     -2.437169      1.232999
  H       1.547962     -0.864769      2.032008
  H       2.437058     -2.059156      4.146897
  H       3.534661     -2.049147      2.734742
  H      -3.928927     -1.481533      3.576290
  H      -2.259783     -1.366376      4.131703
  H      -1.910523      0.581250      2.528706
  H      -3.233589      0.883477      3.645496
  H      -3.863219      1.482957      1.277524
  H      -4.904573      0.218388      1.945153
  H      -2.536589     -0.205315      0.040459
  H      -4.240705     -0.413321     -0.349330
  H      -3.144337     -2.609143      0.095501
  H      -4.464169     -2.289921      1.230703
  H      -8.829153     -5.277306      4.630978
  H      -7.809006     -6.405663      3.765110
  H      -7.225805     -5.008556      6.423696
  H      -5.894731     -5.593188      5.435171
  H      -6.428605     -7.296895      7.056613
  H      -6.851934     -7.902841      5.449275
  H      -9.270881     -7.409993      5.880889
  H      -8.847069     -6.727713      7.475772
  H      -6.727570     -3.111572      5.202785
  H      -8.397548     -2.941001      4.678412
  H      -7.104777     -0.858256      4.140527
  H      -5.987964     -1.814583      3.155346
  H      -7.646757     -0.754788      1.671825
  H      -8.977946     -1.418539      2.628233
  H      -6.942939     -3.042888      1.003397
  H      -8.657021     -2.823241      0.623265
  H      -8.384228     -5.024100      1.724357
  H      -9.272892     -3.951389      2.784837
  H      -4.453505     -4.548217      7.104960
  H      -4.140679     -6.227217      7.536388
  H      -2.573470     -5.494677      9.356141
  H      -2.849363     -3.806879      8.934309
  H      -5.031997     -5.777092      9.832830
  H      -5.289778     -4.071056      9.460473
  H      -3.712007     -3.437757     11.339487
  H      -5.155240     -4.341679     11.884326
  H      -1.943018     -7.344558      6.802855
  H      -1.267536     -6.196236      7.923954
  H      -0.460191     -6.214391      4.975832
  H       0.428692     -7.101473      6.209815
  H       1.344118     -5.147260      7.137962
  H       1.020520     -4.505439      5.532065
  H       0.022876     -2.882857      6.969702
  H      -0.535131     -4.086583      8.122635
  H      -2.398737     -3.111315      6.821532
  H      -1.658019     -3.629675      5.304867
  N      -4.518291     -3.026289      5.106667
  N      -4.704183     -1.993925      6.008209
  H      -4.660511     -1.038316      5.577968
  H      -3.963102     -2.018896      6.738159
  H      -5.616336     -2.056726      6.502380
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.020688747826
  N      -2.708111     -3.643892      2.573556
  C      -1.993791     -4.616610      1.730112
  C      -2.270821     -6.028169      2.211071
  N      -3.686847     -6.108381      2.624728
  C      -4.598096     -6.015020      1.468411
  C      -5.973902     -5.614759      1.945643
  N      -5.894547     -4.600951      3.006702
  Mo     -4.067974     -4.308523      3.877805
  N      -3.148747     -5.587310      5.129915
  C      -3.252968     -7.018090      4.838385
  C      -3.982838     -7.241081      3.521192
  H      -3.789819     -7.567265      5.634187
  H      -2.249685     -7.475006      4.777604
  H      -5.069095     -7.255469      3.676026
  H      -3.687714     -8.201811      3.062899
  H      -6.524776     -5.230690      1.071239
  H      -6.532184     -6.504987      2.287724
  H      -4.198995     -5.241603      0.800829
  H      -4.624694     -6.967139      0.909982
  H      -0.903160     -4.466355      1.766795
  H      -2.279520     -4.502239      0.668009
  H      -1.655361     -6.249620      3.090416
  H      -2.044717     -6.774220      1.429589
  C      -2.516764     -2.226974      2.112982
  C      -1.046237     -1.965301      1.707445
  C       0.015093     -2.207334      2.778766
  C       1.419982     -1.945652      2.235178
  C       2.542344     -2.390064      3.151865
  Cl      2.643567     -4.201921      3.241109
  C      -2.929300     -1.231783      3.213609
  C      -2.939308      0.229224      2.754678
  C      -3.871557      0.414252      1.555168
  C      -3.493711     -0.533189      0.415761
  C      -3.443541     -1.989241      0.891051
  C      -7.275065     -4.300371      3.530844
  C      -7.801714     -5.478420      4.395633
  C      -7.017440     -5.762763      5.676500
  C      -7.225152     -7.172491      6.241181
  C      -8.654323     -7.413629      6.692020
  Cl     -8.844420     -9.058329      7.415966
  C      -7.355735     -3.002029      4.349773
  C      -6.994774     -1.751089      3.550804
  C      -7.886959     -1.599340      2.316254
  C      -7.886640     -2.884722      1.484795
  C      -8.260921     -4.087467      2.349763
  C      -2.514969     -5.260664      6.452370
  C      -3.656624     -5.278237      7.500701
  C      -3.317581     -4.851120      8.927906
  C      -4.542108     -4.906713      9.840738
  C      -4.267763     -4.506861     11.278776
  Cl     -3.132037     -5.658274     12.094239
  C      -1.436042     -6.299478      6.845260
  C      -0.149003     -6.116118      6.043376
  C       0.542738     -4.792048      6.434268
  C      -0.453817     -3.801891      7.056988
  C      -1.819464     -3.868303      6.368992
  H      -0.803767     -2.565549      0.815658
  H      -0.970446     -0.921924      1.368032
  H      -0.044670     -3.242350      3.151259
  H      -0.158951     -1.559251      3.653504
  H       1.545755     -2.442387      1.259162
  H       1.552281     -0.864705      2.050113
  H       2.402590     -2.046369      4.185023
  H       3.522977     -2.061118      2.790393
  H      -3.952255     -1.496532      3.520304
  H      -2.288990     -1.375335      4.098119
  H      -1.922633      0.568003      2.494728
  H      -3.263758      0.869467      3.591123
  H      -3.856599      1.459375      1.210238
  H      -4.908249      0.199206      1.871729
  H      -2.517897     -0.236085     -0.002603
  H      -4.218292     -0.446478     -0.408958
  H      -3.130000     -2.640202      0.059942
  H      -4.458002     -2.311022      1.184876
  H      -8.854298     -5.257693      4.637205
  H      -7.833142     -6.391516      3.777122
  H      -7.268902     -5.021936      6.454508
  H      -5.938841     -5.640513      5.482460
  H      -6.549508     -7.330319      7.096538
  H      -6.955918     -7.922113      5.478433
  H      -9.368305     -7.365063      5.861112
  H      -8.959710     -6.698296      7.467010
  H      -6.740877     -3.113799      5.249101
  H      -8.399683     -2.921585      4.697452
  H      -7.074605     -0.854192      4.188984
  H      -5.945071     -1.820516      3.224106
  H      -7.558471     -0.742391      1.707802
  H      -8.920796     -1.381169      2.637922
  H      -6.883877     -3.038765      1.049522
  H      -8.588682     -2.794426      0.641763
  H      -8.363634     -5.000737      1.746732
  H      -9.254082     -3.915304      2.796552
  H      -4.461160     -4.636042      7.106068
  H      -4.070779     -6.301174      7.527632
  H      -2.538157     -5.500632      9.353164
  H      -2.904637     -3.826985      8.940354
  H      -4.977991     -5.919241      9.822788
  H      -5.326911     -4.225587      9.461015
  H      -3.792468     -3.519467     11.346935
  H      -5.181656     -4.509478     11.883902
  H      -1.832890     -7.319939      6.772671
  H      -1.209406     -6.159263      7.912394
  H      -0.390690     -6.107136      4.967171
  H       0.528264     -6.967952      6.198473
  H       1.354757     -4.985585      7.151481
  H       1.014883     -4.343745      5.548200
  H      -0.059875     -2.775899      6.988497
  H      -0.571842     -4.009640      8.132077
  H      -2.468952     -3.102965      6.825587
  H      -1.701306     -3.590143      5.311686
  N      -4.452515     -3.015323      5.102669
  N      -4.587314     -1.962247      5.992886
  H      -4.500885     -1.016757      5.548718
  H      -3.847621     -2.011413      6.722113
  H      -5.501050     -1.978890      6.487479
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.021490307402
  N      -2.715038     -3.629398      2.570392
  C      -1.993504     -4.596581      1.726916
  C      -2.265355     -6.012592      2.200875
  N      -3.680935     -6.101063      2.612083
  C      -4.592814     -6.006565      1.457710
  C      -5.970746     -5.613499      1.937180
  N      -5.894539     -4.604430      3.002791
  Mo     -4.070791     -4.304300      3.874621
  N      -3.145675     -5.590524      5.121167
  C      -3.246718     -7.019435      4.821435
  C      -3.975300     -7.237713      3.503139
  H      -3.782775     -7.574972      5.613669
  H      -2.242676     -7.474281      4.757817
  H      -5.061440     -7.254222      3.658351
  H      -3.679165     -8.196763      3.041632
  H      -6.520681     -5.227621      1.063633
  H      -6.526728     -6.507429      2.274148
  H      -4.197964     -5.228670      0.792964
  H      -4.616187     -6.956260      0.895021
  H      -0.903875     -4.440814      1.766111
  H      -2.277507     -4.480325      0.664318
  H      -1.649622     -6.234657      3.079650
  H      -2.034003     -6.753597      1.416049
  C      -2.523115     -2.213091      2.107527
  C      -1.049104     -1.952042      1.715465
  C       0.000905     -2.199745      2.796769
  C       1.413490     -1.942795      2.270636
  C       2.521468     -2.417103      3.190184
  Cl      2.597392     -4.231403      3.249843
  C      -2.950331     -1.208690      3.193688
  C      -2.952498      0.248443      2.722970
  C      -3.868749      0.424082      1.509925
  C      -3.479545     -0.534663      0.383838
  C      -3.436798     -1.986016      0.873657
  C      -7.271102     -4.302688      3.534780
  C      -7.784704     -5.480066      4.407552
  C      -6.984779     -5.758906      5.679692
  C      -7.189058     -7.165101      6.254483
  C      -8.614351     -7.402555      6.719509
  Cl     -8.798819     -9.042876      7.454521
  C      -7.337578     -3.003062      4.354200
  C      -6.994158     -1.750778      3.548497
  C      -7.904368     -1.600874      2.327260
  C      -7.915311     -2.886305      1.496452
  C      -8.274726     -4.089380      2.367538
  C      -2.514930     -5.270931      6.446428
  C      -3.660037     -5.277801      7.491105
  C      -3.322718     -4.845981      8.917186
  C      -4.548917     -4.894321      9.828117
  C      -4.276226     -4.488216     11.264862
  Cl     -3.141518     -5.635516     12.087317
  C      -1.446714     -6.319467      6.843880
  C      -0.152886     -6.146858      6.050845
  C       0.548031     -4.829592      6.447820
  C      -0.444347     -3.831084      7.063497
  C      -1.806022     -3.885615      6.366645
  H      -0.799769     -2.551835      0.825539
  H      -0.967381     -0.908582      1.378346
  H      -0.066514     -3.235529      3.165355
  H      -0.180351     -1.553702      3.671287
  H       1.543917     -2.422920      1.287083
  H       1.559287     -0.860425      2.106636
  H       2.376583     -2.088786      4.227554
  H       3.509587     -2.095498      2.843083
  H      -3.977877     -1.469342      3.485824
  H      -2.323509     -1.345710      4.088740
  H      -1.932269      0.584812      2.475075
  H      -3.288970      0.895474      3.549372
  H      -3.847340      1.465884      1.155832
  H      -4.909731      0.214032      1.815538
  H      -2.499085     -0.243191     -0.026909
  H      -4.194953     -0.454435     -0.449345
  H      -3.116331     -2.646302      0.052775
  H      -4.454609     -2.302478      1.160929
  H      -8.835579     -5.264024      4.659766
  H      -7.818054     -6.394541      3.791165
  H      -7.223740     -5.012991      6.456582
  H      -5.908986     -5.640241      5.469490
  H      -6.506242     -7.318810      7.104582
  H      -6.927148     -7.919402      5.494009
  H      -9.335413     -7.358355      5.894709
  H      -8.912424     -6.682681      7.492975
  H      -6.704446     -3.111382      5.242259
  H      -8.374318     -2.923896      4.722121
  H      -7.070098     -0.854628      4.187969
  H      -5.949049     -1.814283      3.206928
  H      -7.583941     -0.744510      1.713755
  H      -8.933218     -1.382109      2.663077
  H      -6.919583     -3.038870      1.045946
  H      -8.630433     -2.796714      0.664540
  H      -8.388127     -5.002454      1.766935
  H      -9.260625     -3.916713      2.829563
  H      -4.459336     -4.631820      7.091851
  H      -4.080902     -6.297814      7.520107
  H      -2.545431     -5.494754      9.347102
  H      -2.908006     -3.822657      8.925350
  H      -4.987379     -5.905466      9.814104
  H      -5.331037     -4.213039      9.443960
  H      -3.801641     -3.500376     11.329135
  H      -5.191006     -4.488653     11.868463
  H      -1.851705     -7.335978      6.766513
  H      -1.225060     -6.183793      7.912614
  H      -0.385927     -6.135744      4.973010
  H       0.515264     -7.004786      6.211353
  H       1.352687     -5.030809      7.170945
  H       1.031206     -4.385732      5.565534
  H      -0.041114     -2.808596      6.998616
  H      -0.572259     -4.038569      8.137364
  H      -2.449348     -3.112920      6.818962
  H      -1.679161     -3.610445      5.309479
  N      -4.477654     -3.027661      5.120397
  N      -4.619608     -1.976678      6.013969
  H      -4.497443     -1.030656      5.579371
  H      -3.906255     -2.047548      6.766432
  H      -5.549097     -1.980278      6.476424
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.022194582144
  N      -2.731554     -3.616821      2.545768
  C      -2.006863     -4.581548      1.701894
  C      -2.276047     -5.999462      2.174561
  N      -3.689877     -6.091926      2.586527
  C      -4.602908     -5.998363      1.434892
  C      -5.980130     -5.608260      1.917620
  N      -5.905351     -4.599893      2.983285
  Mo     -4.083895     -4.288533      3.852100
  N      -3.156306     -5.579831      5.098977
  C      -3.256678     -7.007858      4.797199
  C      -3.985559     -7.226564      3.479433
  H      -3.791873     -7.565824      5.588867
  H      -2.252097     -7.461881      4.731811
  H      -5.071805     -7.240671      3.636328
  H      -3.692167     -8.187708      3.019877
  H      -6.531302     -5.224030      1.044600
  H      -6.533926     -6.503732      2.254854
  H      -4.211598     -5.219555      0.768818
  H      -4.626339     -6.948122      0.872095
  H      -0.917710     -4.425159      1.743493
  H      -2.289402     -4.463662      0.638961
  H      -1.659040     -6.219934      3.052863
  H      -2.042250     -6.738853      1.388731
  C      -2.517841     -2.195034      2.110769
  C      -1.033629     -1.939342      1.756260
  C      -0.012612     -2.243358      2.851175
  C       1.418674     -1.998386      2.370630
  C       2.489041     -2.568201      3.281025
  Cl      2.497833     -4.384862      3.229622
  C      -2.960104     -1.210055      3.208550
  C      -2.947551      0.256492      2.768290
  C      -3.838230      0.461279      1.540446
  C      -3.433087     -0.477253      0.402611
  C      -3.408322     -1.937939      0.864843
  C      -7.280707     -4.317439      3.529209
  C      -7.748810     -5.505755      4.410952
  C      -6.917721     -5.760749      5.667808
  C      -7.077757     -7.168591      6.252895
  C      -8.488324     -7.440167      6.743917
  Cl     -8.617127     -9.080236      7.491672
  C      -7.361693     -3.018281      4.349109
  C      -7.074308     -1.754763      3.537273
  C      -8.009877     -1.631008      2.332393
  C      -8.000853     -2.916401      1.501609
  C      -8.310448     -4.128917      2.379212
  C      -2.523537     -5.259118      6.422923
  C      -3.667910     -5.238092      7.468318
  C      -3.323182     -4.788149      8.887125
  C      -4.546343     -4.814054      9.803344
  C      -4.267245     -4.384952     11.232414
  Cl     -3.131574     -5.520060     12.070754
  C      -1.472277     -6.321305      6.830196
  C      -0.172838     -6.176055      6.040886
  C       0.548083     -4.867086      6.430267
  C      -0.430918     -3.847195      7.032682
  C      -1.791196     -3.886319      6.331664
  H      -0.774017     -2.512350      0.851676
  H      -0.929016     -0.886377      1.457213
  H      -0.108650     -3.290226      3.180256
  H      -0.203143     -1.625690      3.744400
  H       1.557412     -2.419183      1.361148
  H       1.602558     -0.913185      2.279265
  H       2.333392     -2.298673      4.333946
  H       3.495588     -2.263129      2.973802
  H      -3.994799     -1.470778      3.475415
  H      -2.350974     -1.368985      4.112871
  H      -1.921124      0.594667      2.550163
  H      -3.300467      0.887147      3.600856
  H      -3.803969      1.510000      1.208017
  H      -4.886875      0.251475      1.821291
  H      -2.443690     -0.184020      0.014951
  H      -4.132834     -0.375848     -0.441705
  H      -3.079762     -2.586260      0.037744
  H      -4.433322     -2.250644      1.129837
  H      -8.801392     -5.320551      4.680416
  H      -7.764512     -6.421344      3.794792
  H      -7.155245     -5.015471      6.446052
  H      -5.850200     -5.619562      5.432528
  H      -6.376772     -7.300709      7.091776
  H      -6.809153     -7.920261      5.491891
  H      -9.224423     -7.419990      5.931393
  H      -8.791989     -6.723404      7.518361
  H      -6.703860     -3.107774      5.222419
  H      -8.390971     -2.967841      4.742383
  H      -7.170237     -0.862531      4.179945
  H      -6.034095     -1.781151      3.177828
  H      -7.721792     -0.766768      1.713305
  H      -9.038186     -1.438514      2.685509
  H      -7.010004     -3.040856      1.032187
  H      -8.733966     -2.846481      0.683383
  H      -8.413196     -5.044907      1.781295
  H      -9.291461     -3.981045      2.860162
  H      -4.459966     -4.587832      7.060819
  H      -4.101635     -6.252584      7.511879
  H      -2.547612     -5.434007      9.324989
  H      -2.902697     -3.766798      8.877497
  H      -4.991173     -5.822437      9.807915
  H      -5.325661     -4.134427      9.410260
  H      -3.791232     -3.396607     11.278430
  H      -5.180191     -4.374080     11.838979
  H      -1.893024     -7.331619      6.757380
  H      -1.251810     -6.183079      7.899248
  H      -0.399958     -6.171719      4.961593
  H       0.480270     -7.043469      6.213263
  H       1.345728     -5.075611      7.159288
  H       1.043617     -4.439896      5.546305
  H      -0.011336     -2.831537      6.961429
  H      -0.567090     -4.043729      8.107814
  H      -2.420346     -3.096579      6.774011
  H      -1.657134     -3.624630      5.271437
  N      -4.503809     -3.023592      5.108126
  N      -4.633497     -1.957285      5.989646
  H      -4.459035     -1.019623      5.551781
  H      -3.948934     -2.050140      6.766421
  H      -5.578382     -1.924583      6.418827
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.023030200487
  N      -2.745447     -3.610252      2.524966
  C      -2.020603     -4.568316      1.672064
  C      -2.271806     -5.990182      2.145449
  N      -3.680664     -6.096730      2.569476
  C      -4.604395     -6.010419      1.425982
  C      -5.980713     -5.626140      1.918127
  N      -5.904112     -4.619529      2.986108
  Mo     -4.082253     -4.291002      3.841396
  N      -3.138081     -5.579939      5.085729
  C      -3.222502     -7.008117      4.778140
  C      -3.959379     -7.233484      3.465682
  H      -3.745889     -7.576003      5.570740
  H      -2.212898     -7.450059      4.704611
  H      -5.044107     -7.255983      3.632939
  H      -3.662871     -8.192975      3.004810
  H      -6.535896     -5.242162      1.047660
  H      -6.530292     -6.523801      2.255707
  H      -4.223866     -5.229439      0.755949
  H      -4.627685     -6.960395      0.863635
  H      -0.932689     -4.404125      1.703686
  H      -2.314406     -4.450823      0.612268
  H      -1.644782     -6.203934      3.018415
  H      -2.036335     -6.725839      1.356740
  C      -2.530232     -2.184579      2.105043
  C      -1.042067     -1.917520      1.778370
  C      -0.039082     -2.253514      2.881022
  C       1.402462     -2.005186      2.432039
  C       2.449307     -2.656786      3.314893
  Cl      2.420459     -4.465877      3.140110
  C      -2.998900     -1.213577      3.204475
  C      -2.987043      0.257839      2.780536
  C      -3.855652      0.471583      1.538185
  C      -3.427410     -0.455199      0.398974
  C      -3.404608     -1.919718      0.848636
  C      -7.275635     -4.327349      3.536079
  C      -7.749248     -5.507470      4.426149
  C      -6.916852     -5.762538      5.681981
  C      -7.097023     -7.161028      6.283064
  C      -8.510875     -7.407536      6.778146
  Cl     -8.660395     -9.035808      7.547928
  C      -7.337907     -3.023436      4.349953
  C      -7.040536     -1.767164      3.529460
  C      -7.979393     -1.639800      2.327107
  C      -7.991951     -2.930645      1.504323
  C      -8.310494     -4.133970      2.392031
  C      -2.511105     -5.257090      6.411346
  C      -3.656069     -5.244361      7.455988
  C      -3.317759     -4.783552      8.872828
  C      -4.540221     -4.828009      9.789634
  C      -4.270640     -4.382855     11.215758
  Cl     -3.107830     -5.484246     12.061914
  C      -1.454653     -6.313746      6.819038
  C      -0.150655     -6.156306      6.039352
  C       0.559708     -4.845265      6.441092
  C      -0.430993     -3.832882      7.037071
  C      -1.785197     -3.879739      6.324798
  H      -0.768834     -2.468894      0.864387
  H      -0.932248     -0.857347      1.508040
  H      -0.146214     -3.308373      3.178990
  H      -0.241525     -1.659004      3.787270
  H       1.546545     -2.362869      1.399194
  H       1.608703     -0.920474      2.413791
  H       2.285796     -2.454738      4.381844
  H       3.465849     -2.354107      3.039929
  H      -4.038112     -1.483336      3.446846
  H      -2.404936     -1.378590      4.118219
  H      -1.958889      0.605042      2.586929
  H      -3.361760      0.876262      3.612937
  H      -3.817904      1.523450      1.216300
  H      -4.908659      0.256258      1.797877
  H      -2.432991     -0.154895      0.029743
  H      -4.114095     -0.348915     -0.455439
  H      -3.063312     -2.560301      0.020910
  H      -4.432133     -2.236704      1.098647
  H      -8.800178     -5.315452      4.697143
  H      -7.769416     -6.425576      3.813719
  H      -7.138358     -5.004822      6.452914
  H      -5.849096     -5.641469      5.438221
  H      -6.397926     -7.292822      7.123690
  H      -6.839063     -7.925423      5.531044
  H      -9.246985     -7.388808      5.965617
  H      -8.804598     -6.676719      7.543271
  H      -6.672509     -3.114791      5.218047
  H      -8.363563     -2.959496      4.750367
  H      -7.128054     -0.871419      4.168280
  H      -6.001178     -1.805034      3.167733
  H      -7.679651     -0.784607      1.700881
  H      -9.003372     -1.429271      2.682142
  H      -7.005471     -3.069653      1.029379
  H      -8.729719     -2.856965      0.690691
  H      -8.428527     -5.052206      1.800709
  H      -9.285978     -3.970261      2.879076
  H      -4.455175     -4.604668      7.045527
  H      -4.077707     -6.263846      7.503415
  H      -2.529598     -5.412184      9.313429
  H      -2.917539     -3.753985      8.857871
  H      -4.964260     -5.845226      9.801468
  H      -5.332411     -4.166361      9.391711
  H      -3.818869     -3.382850     11.254444
  H      -5.183614     -4.390294     11.822383
  H      -1.867702     -7.326388      6.735664
  H      -1.241786     -6.181336      7.890551
  H      -0.368779     -6.148613      4.958245
  H       0.506185     -7.020471      6.214211
  H       1.351082     -5.052768      7.177233
  H       1.061316     -4.413696      5.562755
  H      -0.017697     -2.814198      6.971785
  H      -0.575575     -4.033011      8.110514
  H      -2.420182     -3.091575      6.760450
  H      -1.643926     -3.620722      5.264802
  N      -4.511544     -3.037104      5.099373
  N      -4.625894     -1.946970      5.957928
  H      -4.408049     -1.024952      5.505779
  H      -3.965832     -2.047980      6.754001
  H      -5.581044     -1.878121      6.358021
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.024177843367
  N      -2.759875     -3.587866      2.520668
  C      -2.041437     -4.536959      1.650688
  C      -2.270277     -5.964362      2.119510
  N      -3.673374     -6.088989      2.556574
  C      -4.608039     -6.006656      1.421816
  C      -5.982991     -5.630163      1.925338
  N      -5.906886     -4.626635      2.997265
  Mo     -4.083935     -4.288739      3.841757
  N      -3.123489     -5.578148      5.079771
  C      -3.185091     -7.004777      4.757699
  C      -3.930417     -7.233115      3.450264
  H      -3.693361     -7.589050      5.548118
  H      -2.168819     -7.429238      4.672666
  H      -5.013058     -7.268199      3.628626
  H      -3.627570     -8.186998      2.982638
  H      -6.543949     -5.245680      1.058503
  H      -6.526814     -6.530729      2.263287
  H      -4.238764     -5.220755      0.751158
  H      -4.631832     -6.954979      0.856959
  H      -0.954624     -4.364450      1.666410
  H      -2.352736     -4.415643      0.596819
  H      -1.632171     -6.173259      2.985675
  H      -2.033154     -6.692351      1.324528
  C      -2.536043     -2.161974      2.110306
  C      -1.043751     -1.903373      1.801465
  C      -0.058876     -2.273239      2.910149
  C       1.394303     -2.058291      2.478482
  C       2.406461     -2.804582      3.326472
  Cl      2.294526     -4.597455      3.048310
  C      -3.012746     -1.191742      3.206651
  C      -2.988170      0.281105      2.788732
  C      -3.842596      0.504142      1.538400
  C      -3.407345     -0.422288      0.401597
  C      -3.397337     -1.888169      0.846535
  C      -7.280246     -4.336938      3.542771
  C      -7.753439     -5.510672      4.441908
  C      -6.920805     -5.757070      5.698868
  C      -7.105551     -7.148184      6.314152
  C      -8.519609     -7.384927      6.813619
  Cl     -8.670927     -9.001624      7.607409
  C      -7.351865     -3.023499      4.340176
  C      -7.053234     -1.777888      3.502846
  C      -7.988896     -1.669209      2.295940
  C      -7.995466     -2.971149      1.490487
  C      -8.311570     -4.163492      2.394146
  C      -2.501840     -5.254146      6.406380
  C      -3.643989     -5.262609      7.453759
  C      -3.310932     -4.794440      8.869668
  C      -4.528788     -4.871185      9.791024
  C      -4.268860     -4.408391     11.213260
  Cl     -3.066353     -5.464105     12.061783
  C      -1.428315     -6.295099      6.808552
  C      -0.124056     -6.107237      6.035478
  C       0.562911     -4.789444      6.454133
  C      -0.448761     -3.797074      7.048218
  C      -1.796955     -3.864496      6.326425
  H      -0.768260     -2.447738      0.883957
  H      -0.918224     -0.840784      1.548541
  H      -0.196946     -3.328323      3.192136
  H      -0.256382     -1.684463      3.820736
  H       1.529217     -2.365532      1.428631
  H       1.646775     -0.984634      2.521546
  H       2.246388     -2.655219      4.402602
  H       3.437072     -2.534289      3.071638
  H      -4.056882     -1.457603      3.430408
  H      -2.428096     -1.361974      4.125732
  H      -1.956745      0.623910      2.607953
  H      -3.371201      0.896960      3.619330
  H      -3.793607      1.556261      1.219851
  H      -4.898763      0.294301      1.787149
  H      -2.407487     -0.126802      0.043275
  H      -4.085069     -0.310362     -0.458974
  H      -3.052099     -2.527136      0.019724
  H      -4.428354     -2.200001      1.088328
  H      -8.804538     -5.318804      4.711055
  H      -7.767579     -6.431708      3.834107
  H      -7.137971     -4.990795      6.462037
  H      -5.853630     -5.643509      5.449343
  H      -6.407042     -7.271852      7.156294
  H      -6.850136     -7.921508      5.570853
  H      -9.256161     -7.377010      6.001612
  H      -8.810706     -6.642836      7.568524
  H      -6.686319     -3.101898      5.208704
  H      -8.378759     -2.956890      4.735979
  H      -7.146528     -0.874376      4.129228
  H      -6.012659     -1.819709      3.144745
  H      -7.686767     -0.823292      1.658710
  H      -9.014020     -1.455308      2.644450
  H      -7.007096     -3.111919      1.019715
  H      -8.732175     -2.911862      0.675166
  H      -8.422915     -5.089626      1.814228
  H      -9.288651     -3.996389      2.876400
  H      -4.455630     -4.638024      7.045629
  H      -4.044123     -6.290406      7.503042
  H      -2.504358     -5.400985      9.307412
  H      -2.940397     -3.754071      8.852452
  H      -4.920276     -5.900989      9.811048
  H      -5.340733     -4.235513      9.391545
  H      -3.851214     -3.393546     11.243294
  H      -5.178817     -4.443345     11.823132
  H      -1.821720     -7.314011      6.710906
  H      -1.221868     -6.170352      7.882116
  H      -0.337228     -6.090963      4.953879
  H       0.546424     -6.961632      6.205506
  H       1.350645     -4.991517      7.195364
  H       1.063967     -4.345842      5.581980
  H      -0.053283     -2.771054      6.990131
  H      -0.596874     -4.004895      8.119418
  H      -2.447430     -3.086365      6.755618
  H      -1.651009     -3.606881      5.266882
  N      -4.516891     -3.050402      5.105511
  N      -4.606694     -1.926057      5.927927
  H      -4.351737     -1.028814      5.447494
  H      -3.966134     -2.023584      6.737938
  H      -5.567636     -1.818172      6.301731
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.025565390822
  N      -2.761615     -3.576173      2.518013
  C      -2.061217     -4.524615      1.630359
  C      -2.272500     -5.953820      2.100772
  N      -3.669919     -6.089782      2.551799
  C      -4.615632     -6.009967      1.426970
  C      -5.985382     -5.632901      1.942713
  N      -5.904055     -4.625072      3.010905
  Mo     -4.076799     -4.291349      3.843353
  N      -3.111843     -5.581830      5.080974
  C      -3.157190     -7.005994      4.747509
  C      -3.911169     -7.236319      3.445824
  H      -3.652346     -7.601634      5.537614
  H      -2.136011     -7.416682      4.651938
  H      -4.992069     -7.277209      3.633745
  H      -3.605873     -8.186930      2.973654
  H      -6.554224     -5.252426      1.079106
  H      -6.525101     -6.531659      2.291108
  H      -4.253762     -5.223963      0.752527
  H      -4.646635     -6.959184      0.863908
  H      -0.974865     -4.350124      1.622446
  H      -2.395793     -4.402122      0.584613
  H      -1.623508     -6.157551      2.960231
  H      -2.038141     -6.678075      1.301639
  C      -2.537535     -2.151336      2.108562
  C      -1.043634     -1.881150      1.816731
  C      -0.069536     -2.242714      2.937300
  C       1.389691     -2.054313      2.507350
  C       2.381741     -2.850266      3.334035
  Cl      2.201310     -4.632195      3.025733
  C      -3.034383     -1.186262      3.199359
  C      -3.017448      0.287656      2.784989
  C      -3.859226      0.506647      1.525427
  C      -3.401952     -0.415230      0.393802
  C      -3.386224     -1.881721      0.835687
  C      -7.278678     -4.337457      3.554338
  C      -7.757567     -5.511983      4.450849
  C      -6.925830     -5.767467      5.706382
  C      -7.120865     -7.155903      6.323073
  C      -8.534590     -7.378092      6.830156
  Cl     -8.694590     -8.987872      7.636429
  C      -7.356815     -3.021688      4.347428
  C      -7.048726     -1.781760      3.505319
  C      -7.982883     -1.674601      2.297053
  C      -7.989516     -2.978792      1.495328
  C      -8.305026     -4.169431      2.401770
  C      -2.492132     -5.259983      6.408259
  C      -3.636664     -5.270876      7.452612
  C      -3.308542     -4.806669      8.871348
  C      -4.529170     -4.894042      9.788495
  C      -4.280076     -4.421338     11.209158
  Cl     -3.065808     -5.456374     12.065898
  C      -1.418241     -6.300716      6.809606
  C      -0.110983     -6.106642      6.043535
  C       0.573283     -4.793129      6.476797
  C      -0.443760     -3.802559      7.064742
  C      -1.787018     -3.869236      6.332617
  H      -0.754653     -2.428389      0.905310
  H      -0.923082     -0.818727      1.561787
  H      -0.226069     -3.290868      3.232198
  H      -0.265792     -1.637149      3.836382
  H       1.513419     -2.341777      1.451013
  H       1.674481     -0.990641      2.575230
  H       2.234227     -2.714586      4.413615
  H       3.419695     -2.612542      3.077130
  H      -4.079531     -1.463800      3.403524
  H      -2.454750     -1.351391      4.122872
  H      -1.987240      0.638417      2.616111
  H      -3.415845      0.897610      3.612760
  H      -3.812457      1.559081      1.208702
  H      -4.915881      0.288455      1.761817
  H      -2.399599     -0.111858      0.049205
  H      -4.069361     -0.308346     -0.475192
  H      -3.025617     -2.513696      0.010808
  H      -4.416809     -2.203617      1.066073
  H      -8.806849     -5.313985      4.721061
  H      -7.773869     -6.429506      3.838367
  H      -7.134387     -4.999269      6.469415
  H      -5.858337     -5.664619      5.453231
  H      -6.420502     -7.283227      7.163115
  H      -6.875520     -7.932570      5.580408
  H      -9.274966     -7.370195      6.021895
  H      -8.815271     -6.628651      7.581445
  H      -6.694638     -3.099463      5.217400
  H      -8.385900     -2.950955      4.735767
  H      -7.137070     -0.875055      4.127220
  H      -6.008457     -1.834617      3.147738
  H      -7.678742     -0.831759      1.657181
  H      -9.007591     -1.458853      2.644839
  H      -7.000933     -3.118380      1.024548
  H      -8.726778     -2.923110      0.680628
  H      -8.411881     -5.096598      1.822775
  H      -9.283680     -4.002253      2.880454
  H      -4.445589     -4.644344      7.044149
  H      -4.034921     -6.299368      7.499094
  H      -2.499666     -5.409621      9.309098
  H      -2.946139     -3.763684      8.858770
  H      -4.907911     -5.928366      9.811645
  H      -5.345257     -4.268230      9.382905
  H      -3.876120     -3.401001     11.235153
  H      -5.191302     -4.465842     11.816212
  H      -1.808189     -7.319805      6.701310
  H      -1.217082     -6.182518      7.884566
  H      -0.319872     -6.078298      4.961747
  H       0.559531     -6.961788      6.208197
  H       1.353237     -5.000979      7.224323
  H       1.081145     -4.348770      5.610614
  H      -0.049417     -2.775901      7.011115
  H      -0.598354     -4.012702      8.134061
  H      -2.443139     -3.091752      6.752330
  H      -1.630720     -3.616962      5.273393
  N      -4.508305     -3.059309      5.109307
  N      -4.560925     -1.876889      5.861838
  H      -4.268187     -1.024025      5.327686
  H      -3.938529     -1.950779      6.685786
  H      -5.524130     -1.715929      6.206484
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.026870038662
  N      -2.766851     -3.556118      2.524623
  C      -2.069962     -4.498012      1.626657
  C      -2.260316     -5.929615      2.093110
  N      -3.653258     -6.088980      2.547770
  C      -4.607297     -6.017086      1.431246
  C      -5.976175     -5.651675      1.955803
  N      -5.899993     -4.637711      3.018736
  Mo     -4.073788     -4.297718      3.846956
  N      -3.100081     -5.583016      5.079083
  C      -3.114740     -7.003542      4.734737
  C      -3.872918     -7.239720      3.437843
  H      -3.591219     -7.614268      5.524478
  H      -2.084965     -7.390048      4.629225
  H      -4.952174     -7.295321      3.630473
  H      -3.555593     -8.183732      2.960207
  H      -6.555400     -5.280251      1.095319
  H      -6.504252     -6.552660      2.315315
  H      -4.257013     -5.228709      0.754255
  H      -4.636271     -6.967363      0.869285
  H      -0.985078     -4.313175      1.607719
  H      -2.416965     -4.374669      0.585979
  H      -1.605791     -6.126786      2.949902
  H      -2.018006     -6.647207      1.289958
  C      -2.538727     -2.132602      2.121826
  C      -1.043390     -1.867991      1.829959
  C      -0.070926     -2.254731      2.943440
  C       1.389568     -2.123130      2.493344
  C       2.355854     -2.983499      3.285215
  Cl      2.059391     -4.748369      2.971164
  C      -3.027460     -1.183902      3.227044
  C      -3.013278      0.296532      2.836096
  C      -3.859420      0.535862      1.583302
  C      -3.404495     -0.368641      0.437453
  C      -3.388769     -1.842357      0.854793
  C      -7.278754     -4.352364      3.556073
  C      -7.762756     -5.524286      4.453659
  C      -6.931965     -5.778409      5.709673
  C      -7.136589     -7.159541      6.338592
  C      -8.549540     -7.362601      6.855339
  Cl     -8.719342     -8.959254      7.685109
  C      -7.364739     -3.033619      4.343103
  C      -7.048077     -1.801064      3.495799
  C      -7.978327     -1.696140      2.284858
  C      -7.983434     -3.002896      1.488364
  C      -8.299201     -4.190689      2.397250
  C      -2.485960     -5.252184      6.406192
  C      -3.633807     -5.274851      7.446058
  C      -3.317787     -4.808769      8.867102
  C      -4.541417     -4.915275      9.778010
  C      -4.309447     -4.428384     11.196294
  Cl     -3.077164     -5.431760     12.064499
  C      -1.398090     -6.277310      6.810249
  C      -0.093035     -6.060871      6.046671
  C       0.571511     -4.739416      6.484403
  C      -0.462091     -3.761734      7.063851
  C      -1.800412     -3.852228      6.325326
  H      -0.762515     -2.407670      0.912065
  H      -0.915377     -0.804218      1.586175
  H      -0.265372     -3.294744      3.245256
  H      -0.237818     -1.637373      3.839659
  H       1.480079     -2.393996      1.429765
  H       1.729388     -1.077549      2.577764
  H       2.245549     -2.850232      4.369112
  H       3.399050     -2.804917      3.003550
  H      -4.072023     -1.468621      3.426557
  H      -2.436679     -1.361754      4.141035
  H      -1.983654      0.647284      2.667325
  H      -3.406085      0.893862      3.675470
  H      -3.811996      1.592705      1.283147
  H      -4.914611      0.314911      1.819535
  H      -2.402285     -0.061034      0.097257
  H      -4.072106     -0.248285     -0.429308
  H      -3.028387     -2.457175      0.017879
  H      -4.418487     -2.170226      1.080262
  H      -8.810301     -5.318158      4.723079
  H      -7.784343     -6.442303      3.843243
  H      -7.132078     -5.002690      6.466663
  H      -5.863389     -5.686993      5.455049
  H      -6.433458     -7.284785      7.176487
  H      -6.901963     -7.944903      5.602252
  H      -9.294500     -7.359432      6.051555
  H      -8.818933     -6.600385      7.597494
  H      -6.709835     -3.109619      5.217837
  H      -8.396786     -2.959385      4.721732
  H      -7.129417     -0.889664      4.111372
  H      -6.008438     -1.866135      3.139554
  H      -7.674464     -0.855891      1.642168
  H      -9.003094     -1.479650      2.631492
  H      -6.994805     -3.142019      1.017958
  H      -8.720175     -2.951380      0.673190
  H      -8.402387     -5.119120      1.820035
  H      -9.280268     -4.023615      2.870666
  H      -4.444408     -4.654258      7.034724
  H      -4.021143     -6.307355      7.490999
  H      -2.502599     -5.400765      9.307081
  H      -2.971031     -3.760965      8.858583
  H      -4.899532     -5.956637      9.805195
  H      -5.366633     -4.307779      9.364076
  H      -3.926873     -3.399969     11.217465
  H      -5.222071     -4.487746     11.799598
  H      -1.770715     -7.302426      6.699608
  H      -1.202566     -6.157004      7.885448
  H      -0.302911     -6.027861      4.965526
  H       0.590834     -6.906162      6.205322
  H       1.348759     -4.937583      7.236949
  H       1.077998     -4.290628      5.619908
  H      -0.083837     -2.729363      7.007385
  H      -0.615946     -3.969214      8.133221
  H      -2.474837     -3.083765      6.731167
  H      -1.638659     -3.607684      5.264848
  N      -4.526900     -3.091244      5.132801
  N      -4.548446     -1.844769      5.797126
  H      -4.232308     -1.045405      5.202740
  H      -3.940112     -1.879332      6.631156
  H      -5.511037     -1.639691      6.114453
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.027673803906
  N      -2.754569     -3.550976      2.545896
  C      -2.055878     -4.500157      1.658377
  C      -2.251753     -5.927551      2.123878
  N      -3.648593     -6.086581      2.563210
  C      -4.599009     -6.003296      1.446685
  C      -5.965608     -5.636213      1.972271
  N      -5.887996     -4.622696      3.034974
  Mo     -4.062404     -4.298632      3.870242
  N      -3.104398     -5.596652      5.089489
  C      -3.117084     -7.013058      4.739374
  C      -3.876895     -7.237773      3.444468
  H      -3.590233     -7.625266      5.529324
  H      -2.086826     -7.397313      4.629031
  H      -4.956887     -7.287305      3.633514
  H      -3.562751     -8.180916      2.962029
  H      -6.548296     -5.262822      1.115427
  H      -6.493651     -6.535583      2.336073
  H      -4.243712     -5.215323      0.772618
  H      -4.633228     -6.951889      0.881224
  H      -0.970755     -4.313912      1.642402
  H      -2.399285     -4.381006      0.616084
  H      -1.605148     -6.126993      2.985939
  H      -2.002400     -6.645142      1.322067
  C      -2.540965     -2.138412      2.104248
  C      -1.048033     -1.854445      1.809576
  C      -0.067335     -2.186448      2.932580
  C       1.387609     -2.063441      2.462143
  C       2.375803     -2.877138      3.275541
  Cl      2.084179     -4.658398      3.070420
  C      -3.047191     -1.183583      3.188284
  C      -3.056708      0.291864      2.777857
  C      -3.897415      0.500018      1.516077
  C      -3.421270     -0.415144      0.388102
  C      -3.385397     -1.882586      0.827514
  C      -7.271322     -4.334719      3.564951
  C      -7.762713     -5.510725      4.451678
  C      -6.932711     -5.773871      5.705605
  C      -7.152237     -7.152279      6.336100
  C      -8.565074     -7.334024      6.860297
  Cl     -8.754424     -8.925178      7.695742
  C      -7.365894     -3.021259      4.359800
  C      -7.039887     -1.786159      3.523325
  C      -7.958716     -1.670098      2.305596
  C      -7.958725     -2.970885      1.500784
  C      -8.281623     -4.164620      2.397010
  C      -2.488543     -5.274556      6.420759
  C      -3.640799     -5.296929      7.454810
  C      -3.325388     -4.851374      8.882515
  C      -4.551957     -4.956816      9.788706
  C      -4.320119     -4.482924     11.210897
  Cl     -3.096248     -5.502076     12.072879
  C      -1.408421     -6.310543      6.819202
  C      -0.103406     -6.097996      6.056132
  C       0.570912     -4.784734      6.502174
  C      -0.455815     -3.802427      7.085315
  C      -1.794238     -3.880017      6.345446
  H      -0.755779     -2.410448      0.905739
  H      -0.943659     -0.796071      1.533913
  H      -0.255459     -3.212291      3.283749
  H      -0.233629     -1.530305      3.800621
  H       1.464931     -2.375776      1.408996
  H       1.721873     -1.013511      2.497932
  H       2.290937     -2.685917      4.352556
  H       3.411501     -2.709135      2.961697
  H      -4.088327     -1.490130      3.378028
  H      -2.454278     -1.340149      4.104132
  H      -2.030709      0.652855      2.609371
  H      -3.459039      0.897096      3.606818
  H      -3.863283      1.552869      1.201051
  H      -4.950962      0.268829      1.748079
  H      -2.421277     -0.097948      0.051648
  H      -4.082302     -0.318324     -0.486422
  H      -3.006834     -2.500873      0.001416
  H      -4.411024     -2.227295      1.046065
  H      -8.808172     -5.295039      4.721788
  H      -7.796951     -6.425730      3.838133
  H      -7.121399     -4.995640      6.462649
  H      -5.862133     -5.694461      5.453239
  H      -6.446043     -7.286581      7.169686
  H      -6.932082     -7.940986      5.599132
  H      -9.314881     -7.322149      6.061153
  H      -8.819461     -6.565483      7.601154
  H      -6.726463     -3.105107      5.244680
  H      -8.403084     -2.948534      4.724434
  H      -7.115933     -0.875774      4.141547
  H      -5.998954     -1.857623      3.172753
  H      -7.654245     -0.824288      1.671002
  H      -8.985766     -1.457100      2.648309
  H      -6.968338     -3.107182      1.033846
  H      -8.690064     -2.913199      0.680982
  H      -8.381795     -5.088413      1.811757
  H      -9.267194     -4.001872      2.862496
  H      -4.439588     -4.660324      7.047615
  H      -4.040468     -6.325265      7.486302
  H      -2.517872     -5.457774      9.316654
  H      -2.966645     -3.807949      8.889447
  H      -4.918568     -5.995387      9.805772
  H      -5.372359     -4.340974      9.377600
  H      -3.929735     -3.457830     11.241954
  H      -5.233969     -4.539479     11.812509
  H      -1.788402     -7.332711      6.705680
  H      -1.213543     -6.196183      7.894819
  H      -0.317263     -6.051437      4.976205
  H       0.575980     -6.949191      6.200806
  H       1.345600     -4.992868      7.254519
  H       1.081773     -4.334497      5.640895
  H      -0.070635     -2.772450      7.033782
  H      -0.609101     -4.013197      8.153956
  H      -2.469988     -3.112188      6.749548
  H      -1.627177     -3.631317      5.286191
  N      -4.533352     -3.135256      5.202583
  N      -4.502797     -1.830284      5.779403
  H      -4.154580     -1.091949      5.134697
  H      -3.905612     -1.838940      6.620365
  H      -5.457108     -1.568506      6.076409
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028143888641
  N      -2.753311     -3.552724      2.534396
  C      -2.043299     -4.508336      1.663664
  C      -2.249682     -5.931670      2.135635
  N      -3.650166     -6.080767      2.565143
  C      -4.593607     -5.997635      1.442451
  C      -5.962781     -5.630454      1.962319
  N      -5.887667     -4.617533      3.026398
  Mo     -4.066399     -4.284112      3.865569
  N      -3.113544     -5.579684      5.087288
  C      -3.131877     -6.999313      4.746514
  C      -3.889668     -7.227350      3.450869
  H      -3.609531     -7.603577      5.539851
  H      -2.104047     -7.390891      4.641192
  H      -4.970531     -7.271188      3.638174
  H      -3.580757     -8.176148      2.975596
  H      -6.542465     -5.257821      1.103856
  H      -6.491588     -6.531420      2.322399
  H      -4.235118     -5.211210      0.767505
  H      -4.624968     -6.946413      0.877186
  H      -0.958034     -4.323851      1.660844
  H      -2.372573     -4.395972      0.614869
  H      -1.610657     -6.129084      3.003628
  H      -1.995179     -6.655702      1.341082
  C      -2.534440     -2.142693      2.084950
  C      -1.039319     -1.866491      1.793801
  C      -0.064579     -2.218083      2.917396
  C       1.393638     -2.089978      2.463975
  C       2.374813     -2.912030      3.277415
  Cl      2.100742     -4.692439      3.037744
  C      -3.038317     -1.182584      3.166443
  C      -3.047745      0.292217      2.754057
  C      -3.885905      0.497330      1.489879
  C      -3.410621     -0.420759      0.363312
  C      -3.377225     -1.887544      0.806276
  C      -7.268157     -4.332545      3.565866
  C      -7.746826     -5.515697      4.450784
  C      -6.906201     -5.784715      5.696889
  C      -7.124864     -7.165576      6.324431
  C      -8.534561     -7.346402      6.857602
  Cl     -8.723888     -8.942464      7.683832
  C      -7.353808     -3.024785      4.373161
  C      -7.044144     -1.779608      3.544044
  C      -7.974281     -1.656522      2.335453
  C      -7.978780     -2.950996      1.519591
  C      -8.291995     -4.152667      2.409638
  C      -2.499727     -5.259487      6.422812
  C      -3.650183     -5.299163      7.458210
  C      -3.333990     -4.860184      8.887225
  C      -4.556768     -4.980959      9.796384
  C      -4.323304     -4.518921     11.222727
  Cl     -3.090834     -5.538513     12.073110
  C      -1.412643     -6.291595      6.813423
  C      -0.108155     -6.063101      6.053056
  C       0.557306     -4.748505      6.511317
  C      -0.477344     -3.779107      7.102681
  C      -1.813317     -3.860451      6.360016
  H      -0.748386     -2.412523      0.882987
  H      -0.927653     -0.805047      1.531102
  H      -0.253445     -3.249103      3.254188
  H      -0.235858     -1.574692      3.795235
  H       1.483455     -2.386488      1.406520
  H       1.724115     -1.038736      2.518078
  H       2.275745     -2.739010      4.356963
  H       3.413159     -2.731990      2.978191
  H      -4.079877     -1.488815      3.359496
  H      -2.445662     -1.340243      4.082698
  H      -2.020241      0.652272      2.587383
  H      -3.450282      0.900803      3.580785
  H      -3.850894      1.550065      1.172631
  H      -4.941809      0.268761      1.720253
  H      -2.410070     -0.105530      0.025811
  H      -4.071415     -0.323921     -0.511813
  H      -3.000067     -2.510399     -0.018225
  H      -4.404709     -2.227950      1.023463
  H      -8.791349     -5.305761      4.731160
  H      -7.786305     -6.429093      3.833553
  H      -7.086950     -5.008589      6.458741
  H      -5.838269     -5.706185      5.437333
  H      -6.412297     -7.306019      7.152145
  H      -6.912174     -7.952170      5.582151
  H      -9.289764     -7.326938      6.063208
  H      -8.782304     -6.581431      7.605051
  H      -6.704518     -3.110010      5.252748
  H      -8.387280     -2.959693      4.751164
  H      -7.119397     -0.874404      4.170822
  H      -6.005168     -1.839971      3.183505
  H      -7.677882     -0.803521      1.705668
  H      -8.999446     -1.448795      2.688299
  H      -6.992655     -3.083351      1.042213
  H      -8.717565     -2.886582      0.706272
  H      -8.399936     -5.072615      1.819250
  H      -9.272662     -3.994459      2.887440
  H      -4.455602     -4.665565      7.057157
  H      -4.042531     -6.331054      7.482558
  H      -2.520131     -5.463638      9.315258
  H      -2.981920     -3.813863      8.899403
  H      -4.917993     -6.022028      9.805055
  H      -5.383556     -4.367352      9.393393
  H      -3.939413     -3.491292     11.262633
  H      -5.235273     -4.586745     11.826677
  H      -1.785975     -7.315725      6.693885
  H      -1.219605     -6.183725      7.890766
  H      -0.321227     -6.010211      4.972513
  H       0.576899     -6.911391      6.191035
  H       1.332476     -4.957447      7.263516
  H       1.067995     -4.284378      5.655470
  H      -0.099008     -2.745821      7.061905
  H      -0.632084     -4.001144      8.169675
  H      -2.493337     -3.100770      6.772506
  H      -1.647429     -3.598623      5.303497
  N      -4.550772     -3.120752      5.205009
  N      -4.530633     -1.805452      5.771452
  H      -4.139682     -1.080253      5.136037
  H      -3.964159     -1.813818      6.635888
  H      -5.491472     -1.525574      6.032819
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028365218578
  N      -2.743596     -3.562794      2.532280
  C      -2.030551     -4.517940      1.663180
  C      -2.245610     -5.942153      2.131652
  N      -3.647836     -6.082914      2.560932
  C      -4.589282     -5.994406      1.435530
  C      -5.958785     -5.626329      1.955884
  N      -5.880293     -4.617634      3.024705
  Mo     -4.059886     -4.287218      3.866637
  N      -3.112424     -5.584901      5.084960
  C      -3.138151     -7.006990      4.744285
  C      -3.893968     -7.232043      3.445788
  H      -3.620813     -7.607690      5.537343
  H      -2.113043     -7.405213      4.642232
  H      -4.975018     -7.274004      3.632814
  H      -3.589411     -8.182247      2.970680
  H      -6.536833     -5.248948      1.098408
  H      -6.490140     -6.528157      2.309728
  H      -4.228010     -5.206485      0.763212
  H      -4.620738     -6.940266      0.865748
  H      -0.944745     -4.336821      1.667157
  H      -2.352830     -4.401982      0.611859
  H      -1.608536     -6.144750      2.999807
  H      -1.992941     -6.667136      1.337554
  C      -2.534363     -2.151023      2.078390
  C      -1.043566     -1.873041      1.770432
  C      -0.059738     -2.205130      2.892112
  C       1.395716     -2.064139      2.437365
  C       2.391102     -2.835003      3.282359
  Cl      2.166035     -4.629173      3.097124
  C      -3.029147     -1.185887      3.163939
  C      -3.051833      0.286829      2.745376
  C      -3.904996      0.481699      1.489569
  C      -3.437959     -0.438287      0.360683
  C      -3.392721     -1.903602      0.808372
  C      -7.259056     -4.320748      3.563598
  C      -7.739553     -5.489447      4.466587
  C      -6.908204     -5.737417      5.723336
  C      -7.126230     -7.112083      6.365794
  C      -8.538996     -7.293173      6.890802
  Cl     -8.729316     -8.883136      7.728987
  C      -7.338172     -3.001591      4.354518
  C      -7.031797     -1.766121      3.508005
  C      -7.963265     -1.659055      2.298613
  C      -7.968219     -2.964655      1.499680
  C      -8.285031     -4.152994      2.407149
  C      -2.501542     -5.274958      6.427603
  C      -3.653673     -5.328127      7.460244
  C      -3.337175     -4.903279      8.893277
  C      -4.560461     -5.028897      9.801202
  C      -4.324640     -4.586913     11.233811
  Cl     -3.100413     -5.626474     12.073222
  C      -1.410060     -6.305733      6.810870
  C      -0.107078     -6.068528      6.050648
  C       0.554678     -4.755927      6.521438
  C      -0.483557     -3.796673      7.125380
  C      -1.820419     -3.872440      6.383604
  H      -0.756282     -2.426315      0.862146
  H      -0.939654     -0.812863      1.497277
  H      -0.233278     -3.234644      3.241491
  H      -0.234360     -1.554299      3.764787
  H       1.496716     -2.393364      1.390157
  H       1.701127     -1.003400      2.457550
  H       2.281260     -2.629606      4.355641
  H       3.426029     -2.637680      2.981323
  H      -4.065874     -1.496422      3.377895
  H      -2.423716     -1.338299      4.073526
  H      -2.027467      0.651534      2.565341
  H      -3.447549      0.898124      3.573614
  H      -3.879580      1.533658      1.167395
  H      -4.958196      0.249419      1.731595
  H      -2.442631     -0.119065      0.010274
  H      -4.109571     -0.347082     -0.507051
  H      -3.022397     -2.529182     -0.018057
  H      -4.417045     -2.246252      1.037445
  H      -8.786563     -5.277497      4.737838
  H      -7.775385     -6.414178      3.865156
  H      -7.100853     -4.952726      6.473926
  H      -5.839025     -5.655400      5.473632
  H      -6.418521     -7.240956      7.199732
  H      -6.905580     -7.906443      5.633456
  H      -9.288318     -7.283029      6.090310
  H      -8.795406     -6.522557      7.629928
  H      -6.686477     -3.070753      5.235418
  H      -8.371024     -2.932118      4.734643
  H      -7.107357     -0.852145      4.122631
  H      -5.992600     -1.829021      3.147463
  H      -7.666760     -0.813487      1.658165
  H      -8.988940     -1.446928      2.648193
  H      -6.981372     -3.107277      1.025967
  H      -8.705643     -2.909113      0.684126
  H      -8.396594     -5.081432      1.830573
  H      -9.264630     -3.985660      2.884484
  H      -4.460279     -4.690627      7.064881
  H      -4.045549     -6.360712      7.473171
  H      -2.525259     -5.513793      9.316287
  H      -2.981216     -3.858037      8.914696
  H      -4.927361     -6.068307      9.797151
  H      -5.385027     -4.406657      9.406073
  H      -3.933583     -3.562328     11.287437
  H      -5.237709     -4.656142     11.836374
  H      -1.780269     -7.330501      6.688405
  H      -1.215840     -6.201806      7.888981
  H      -0.321212     -6.008795      4.970152
  H       0.580175     -6.916537      6.181553
  H       1.330986     -4.969979      7.271452
  H       1.065092     -4.278944      5.672089
  H      -0.107621     -2.761898      7.097334
  H      -0.638328     -4.032457      8.189922
  H      -2.501919     -3.122174      6.811906
  H      -1.658883     -3.591571      5.331217
  N      -4.540857     -3.120241      5.201872
  N      -4.547135     -1.804349      5.768397
  H      -4.143591     -1.078037      5.139817
  H      -3.996387     -1.805137      6.644755
  H      -5.514741     -1.526988      6.010130
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028487171395
  N      -2.736339     -3.565692      2.528421
  C      -2.025378     -4.523391      1.660046
  C      -2.243681     -5.947294      2.130824
  N      -3.645303     -6.081835      2.565421
  C      -4.589041     -5.992909      1.441336
  C      -5.956563     -5.619056      1.963993
  N      -5.873174     -4.609929      3.032781
  Mo     -4.051557     -4.281232      3.870849
  N      -3.106623     -5.576324      5.090056
  C      -3.131087     -7.000218      4.750623
  C      -3.891234     -7.229364      3.454560
  H      -3.610705     -7.599505      5.546400
  H      -2.105713     -7.397190      4.647300
  H      -4.971625     -7.269645      3.646691
  H      -3.590751     -8.181665      2.981528
  H      -6.534705     -5.241181      1.106786
  H      -6.490411     -6.518977      2.318901
  H      -4.226717     -5.206793      0.767309
  H      -4.624342     -6.938877      0.872124
  H      -0.939056     -4.344887      1.663941
  H      -2.346955     -4.407668      0.608516
  H      -1.604382     -6.150095      2.997574
  H      -1.994949     -6.674782      1.338030
  C      -2.531389     -2.155522      2.067412
  C      -1.041608     -1.877773      1.757386
  C      -0.057691     -2.214735      2.877821
  C       1.398710     -2.080766      2.424128
  C       2.388716     -2.850494      3.276004
  Cl      2.158665     -4.644694      3.095492
  C      -3.029013     -1.183817      3.146971
  C      -3.055673      0.285593      2.719345
  C      -3.910428      0.469284      1.463152
  C      -3.441356     -0.456391      0.339794
  C      -3.391939     -1.918422      0.797103
  C      -7.250269     -4.312180      3.575364
  C      -7.734300     -5.485066      4.470751
  C      -6.907711     -5.745862      5.727820
  C      -7.134147     -7.123701      6.360336
  C      -8.548152     -7.301231      6.883121
  Cl     -8.747347     -8.896882      7.708722
  C      -7.324900     -2.996735      4.372911
  C      -7.018806     -1.756346      3.531555
  C      -7.953840     -1.641998      2.325636
  C      -7.961414     -2.943303      1.519435
  C      -8.277836     -4.136218      2.422076
  C      -2.501617     -5.268280      6.436408
  C      -3.655108     -5.342188      7.465716
  C      -3.346846     -4.926161      8.902992
  C      -4.573206     -5.069061      9.804394
  C      -4.347675     -4.637916     11.241931
  Cl     -3.120456     -5.676208     12.079207
  C      -1.397191     -6.287751      6.810783
  C      -0.100146     -6.028475      6.047361
  C       0.547376     -4.712021      6.527556
  C      -0.500531     -3.770011      7.142837
  C      -1.839065     -3.855826      6.405376
  H      -0.755891     -2.430300      0.848071
  H      -0.936635     -0.816696      1.486891
  H      -0.234867     -3.244004      3.227136
  H      -0.227987     -1.563230      3.751055
  H       1.502223     -2.415874      1.378995
  H       1.706275     -1.020404      2.439883
  H       2.275590     -2.640121      4.348038
  H       3.424991     -2.657493      2.976705
  H      -4.064686     -1.496674      3.361352
  H      -2.424792     -1.330681      4.058764
  H      -2.032337      0.652152      2.536526
  H      -3.453285      0.901254      3.543601
  H      -3.888715      1.519174      1.133831
  H      -4.962974      0.235053      1.707423
  H      -2.447179     -0.136243     -0.013726
  H      -4.114395     -0.372641     -0.527624
  H      -3.021010     -2.549032     -0.025242
  H      -4.415420     -2.261225      1.029845
  H      -8.781496     -5.273043      4.741749
  H      -7.770653     -6.405428      3.862209
  H      -7.099575     -4.965321      6.483030
  H      -5.837726     -5.667147      5.481442
  H      -6.427859     -7.262167      7.194101
  H      -6.917331     -7.914146      5.622519
  H      -9.296731     -7.280883      6.082075
  H      -8.801077     -6.535210      7.628235
  H      -6.671262     -3.069312      5.252304
  H      -8.357064     -2.928399      4.755293
  H      -7.092577     -0.845511      4.151115
  H      -5.980200     -1.817454      3.167490
  H      -7.657683     -0.792801      1.689700
  H      -8.978671     -1.431618      2.678469
  H      -6.975228     -3.084545      1.043844
  H      -8.700024     -2.882457      0.705438
  H      -8.391611     -5.061840      1.841496
  H      -9.256051     -3.969955      2.902640
  H      -4.466889     -4.709087      7.073580
  H      -4.036533     -6.378735      7.469632
  H      -2.531795     -5.533372      9.324932
  H      -3.000125     -3.878122      8.933300
  H      -4.931868     -6.111389      9.790024
  H      -5.400789     -4.449966      9.410728
  H      -3.964261     -3.611027     11.306378
  H      -5.263272     -4.719142     11.839162
  H      -1.754337     -7.316620      6.683445
  H      -1.201293     -6.187258      7.888976
  H      -0.319382     -5.962906      4.968154
  H       0.597797     -6.869166      6.168964
  H       1.327756     -4.923786      7.274114
  H       1.050899     -4.221348      5.681822
  H      -0.137074     -2.730591      7.121919
  H      -0.649367     -4.016017      8.205862
  H      -2.529363     -3.120304      6.845469
  H      -1.685601     -3.560531      5.355784
  N      -4.525638     -3.109876      5.199529
  N      -4.530366     -1.779441      5.735343
  H      -4.101169     -1.074846      5.097864
  H      -4.003149     -1.763988      6.625548
  H      -5.500901     -1.485221      5.942391
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028584245918
  N      -2.729044     -3.570279      2.524366
  C      -2.022272     -4.532882      1.659064
  C      -2.246042     -5.954709      2.133987
  N      -3.645614     -6.080230      2.574615
  C      -4.591217     -5.992405      1.452981
  C      -5.956023     -5.611007      1.976536
  N      -5.867774     -4.599825      3.042347
  Mo     -4.044794     -4.271463      3.877807
  N      -3.101958     -5.563307      5.096643
  C      -3.123604     -6.988198      4.759934
  C      -3.890566     -7.223213      3.469097
  H      -3.596543     -7.585627      5.560720
  H      -2.097034     -7.381145      4.653043
  H      -4.970023     -7.260549      3.667134
  H      -3.594583     -8.178151      2.998908
  H      -6.533907     -5.233466      1.118818
  H      -6.493202     -6.507678      2.334342
  H      -4.226830     -5.209901      0.776157
  H      -4.630815     -6.939789      0.886263
  H      -0.935130     -4.358979      1.663217
  H      -2.342389     -4.418613      0.607317
  H      -1.603895     -6.158392      2.998689
  H      -2.004197     -6.686059      1.342773
  C      -2.522771     -2.164026      2.051699
  C      -1.033003     -1.891225      1.736732
  C      -0.046776     -2.226266      2.855579
  C       1.408608     -2.102959      2.395397
  C       2.398971     -2.854649      3.262431
  Cl      2.167756     -4.651732      3.116361
  C      -3.014987     -1.182962      3.123146
  C      -3.037486      0.282473      2.684433
  C      -3.895137      0.458506      1.429710
  C      -3.431469     -0.477073      0.312743
  C      -3.386496     -1.935013      0.782462
  C      -7.244967     -4.299840      3.584720
  C      -7.731488     -5.469096      4.482485
  C      -6.911321     -5.723717      5.744486
  C      -7.142093     -7.096957      6.384703
  C      -8.557446     -7.268984      6.905266
  Cl     -8.761025     -8.860344      7.737952
  C      -7.320817     -2.982206      4.376631
  C      -7.016286     -1.744187      3.530458
  C      -7.950607     -1.635330      2.323899
  C      -7.955939     -2.939376      1.522870
  C      -8.272034     -4.128192      2.430655
  C      -2.505105     -5.258300      6.447377
  C      -3.657261     -5.377090      7.473242
  C      -3.358921     -4.988824      8.920246
  C      -4.586122     -5.170755      9.813322
  C      -4.371640     -4.772926     11.261798
  Cl     -3.134472     -5.816565     12.077669
  C      -1.374298     -6.254256      6.802188
  C      -0.091254     -5.950812      6.031550
  C       0.526763     -4.625887      6.525897
  C      -0.538341     -3.719877      7.165037
  C      -1.881557     -3.827616      6.439155
  H      -0.751184     -2.448242      0.829215
  H      -0.925137     -0.831514      1.462023
  H      -0.227330     -3.252431      3.212565
  H      -0.209016     -1.568500      3.725473
  H       1.511273     -2.460766      1.357979
  H       1.715838     -1.042512      2.387225
  H       2.285956     -2.622736      4.329727
  H       3.434874     -2.668059      2.958261
  H      -4.050707     -1.492903      3.338725
  H      -2.411624     -1.327347      4.036138
  H      -2.013639      0.644042      2.496278
  H      -3.431051      0.906227      3.504432
  H      -3.872367      1.505544      1.092057
  H      -4.947111      0.228443      1.678879
  H      -2.437110     -0.162954     -0.045480
  H      -4.106406     -0.397745     -0.553467
  H      -3.020501     -2.574513     -0.034638
  H      -4.410742     -2.270950      1.021279
  H      -8.780218     -5.258053      4.748049
  H      -7.763983     -6.391534      3.877298
  H      -7.106053     -4.938217      6.493665
  H      -5.839786     -5.647494      5.502597
  H      -6.438076     -7.231490      7.220926
  H      -6.925157     -7.892244      5.652397
  H      -9.304166     -7.251029      6.102573
  H      -8.810604     -6.499258      7.646203
  H      -6.669289     -3.050346      5.257301
  H      -8.353437     -2.914103      4.757595
  H      -7.092943     -0.831203      4.146449
  H      -5.977283     -1.803275      3.166772
  H      -7.654936     -0.787863      1.685764
  H      -8.975895     -1.425512      2.674974
  H      -6.968930     -3.081983      1.049696
  H      -8.693262     -2.882411      0.707762
  H      -8.385462     -5.056448      1.854616
  H      -9.250194     -3.960123      2.910471
  H      -4.479824     -4.750598      7.094585
  H      -4.019437     -6.420101      7.454543
  H      -2.536375     -5.593047      9.331315
  H      -3.028673     -3.936918      8.975135
  H      -4.930545     -6.217098      9.771845
  H      -5.420776     -4.553795      9.432103
  H      -4.001607     -3.743390     11.353773
  H      -5.288187     -4.880993     11.853026
  H      -1.705524     -7.290642      6.665299
  H      -1.173724     -6.161122      7.879959
  H      -0.322582     -5.875430      4.955713
  H       0.628941     -6.774948      6.134107
  H       1.318812     -4.829519      7.262309
  H       1.010818     -4.109551      5.684542
  H      -0.201085     -2.671636      7.156733
  H      -0.670996     -3.984987      8.225297
  H      -2.588613     -3.122448      6.901767
  H      -1.747874     -3.504659      5.395143
  N      -4.512162     -3.099973      5.209260
  N      -4.523026     -1.757279      5.718292
  H      -4.071987     -1.071393      5.076371
  H      -4.023296     -1.723050      6.622375
  H      -5.497260     -1.452619      5.886171
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028640106572
  N      -2.730414     -3.571826      2.523259
  C      -2.025040     -4.535628      1.658782
  C      -2.248991     -5.957008      2.135049
  N      -3.648090     -6.081464      2.576581
  C      -4.593283     -5.994398      1.455069
  C      -5.957903     -5.610441      1.976605
  N      -5.870310     -4.599002      3.041720
  Mo     -4.046848     -4.270653      3.878062
  N      -3.103349     -5.561448      5.099064
  C      -3.125306     -6.986067      4.762341
  C      -3.893637     -7.222001      3.472931
  H      -3.595763     -7.583841      5.564172
  H      -2.098535     -7.377720      4.652942
  H      -4.973096     -7.257019      3.671500
  H      -3.598586     -8.177820      3.003812
  H      -6.534045     -5.232631      1.117704
  H      -6.496778     -6.505964      2.334685
  H      -4.227501     -5.213122      0.777684
  H      -4.633877     -6.942743      0.889929
  H      -0.937672     -4.362403      1.662538
  H      -2.345455     -4.422533      0.607275
  H      -1.605477     -6.160443      2.998789
  H      -2.009268     -6.688734      1.343485
  C      -2.521834     -2.166429      2.049365
  C      -1.031477     -1.893680      1.736245
  C      -0.046484     -2.220772      2.857934
  C       1.408432     -2.097906      2.395114
  C       2.402702     -2.838703      3.267697
  Cl      2.179451     -4.637640      3.135172
  C      -3.015137     -1.184624      3.118587
  C      -3.035520      0.280545      2.678580
  C      -3.890830      0.456542      1.422152
  C      -3.425375     -0.480268      0.306911
  C      -3.383302     -1.937703      0.778197
  C      -7.248462     -4.301045      3.582679
  C      -7.736618     -5.471395      4.478072
  C      -6.912301     -5.730274      5.736313
  C      -7.148728     -7.100834      6.379643
  C      -8.562482     -7.262436      6.907961
  Cl     -8.771616     -8.850606      7.745133
  C      -7.324769     -2.985486      4.376993
  C      -7.016600     -1.746727      3.533996
  C      -7.948887     -1.634099      2.326146
  C      -7.955282     -2.936522      1.522641
  C      -8.273898     -4.126488      2.427518
  C      -2.504530     -5.256354      6.448861
  C      -3.655996     -5.373059      7.475554
  C      -3.353359     -4.994042      8.924305
  C      -4.580932     -5.172955      9.817581
  C      -4.362249     -4.785500     11.268153
  Cl     -3.131178     -5.842419     12.075643
  C      -1.373168     -6.251567      6.804152
  C      -0.091847     -5.949262      6.030677
  C       0.527204     -4.625090      6.524361
  C      -0.536726     -3.719231      7.164887
  C      -1.880986     -3.825757      6.440229
  H      -0.747401     -2.455830      0.832664
  H      -0.923657     -0.835845      1.455597
  H      -0.227135     -3.244687      3.220377
  H      -0.209285     -1.558052      3.723692
  H       1.510502     -2.465998      1.361385
  H       1.712872     -1.036997      2.375536
  H       2.288560     -2.599228      4.333035
  H       3.437832     -2.649862      2.962514
  H      -4.051827     -1.493571      3.331619
  H      -2.413644     -1.328319      4.032771
  H      -2.011443      0.641514      2.492094
  H      -3.430579      0.904683      3.497478
  H      -3.866819      1.503240      1.083898
  H      -4.942886      0.226792      1.669910
  H      -2.429887     -0.167678     -0.048932
  H      -4.098129     -0.400945     -0.560946
  H      -3.017007     -2.578421     -0.037549
  H      -4.408219     -2.271898      1.016348
  H      -8.783836     -5.258105      4.747076
  H      -7.772382     -6.391883      3.870535
  H      -7.097893     -4.942404      6.485255
  H      -5.841466     -5.661700      5.488057
  H      -6.441528     -7.238290      7.212531
  H      -6.940812     -7.898771      5.647814
  H      -9.313411     -7.241292      6.109366
  H      -8.806464     -6.489699      7.648726
  H      -6.675171     -3.058469      5.258207
  H      -8.357729     -2.915841      4.756358
  H      -7.093666     -0.835026      4.151936
  H      -5.977409     -1.806580      3.171805
  H      -7.650690     -0.786214      1.689969
  H      -8.974136     -1.423058      2.676409
  H      -6.967781     -3.079103      1.050531
  H      -8.691575     -2.877318      0.706860
  H      -8.387512     -5.053377      1.849328
  H      -9.252411     -3.957852      2.906277
  H      -4.475420     -4.740325      7.101352
  H      -4.024372     -6.413706      7.453611
  H      -2.534269     -5.605790      9.330866
  H      -3.017014     -3.944467      8.984910
  H      -4.932618     -6.216495      9.769943
  H      -5.411266     -4.547510      9.441049
  H      -3.985283     -3.759111     11.366299
  H      -5.278839     -4.891176     11.859660
  H      -1.704276     -7.288157      6.669478
  H      -1.170614     -6.156093      7.881272
  H      -0.325887     -5.873187      4.955605
  H       0.628331     -6.773534      6.131429
  H       1.320694     -4.829020      7.259043
  H       1.009280     -4.109168      5.682169
  H      -0.199120     -2.671151      7.156048
  H      -0.668188     -3.984347      8.225282
  H      -2.588864     -3.121215      6.902455
  H      -1.747870     -3.503090      5.396092
  N      -4.512259     -3.097226      5.210211
  N      -4.527994     -1.755982      5.720945
  H      -4.067637     -1.070294      5.086415
  H      -4.042792     -1.722219      6.632543
  H      -5.504807     -1.450587      5.871864
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028672312741
  N      -2.734701     -3.571383      2.512304
  C      -2.032239     -4.533064      1.643688
  C      -2.251331     -5.955686      2.119088
  N      -3.647669     -6.084258      2.567489
  C      -4.598204     -6.001126      1.450786
  C      -5.961658     -5.617754      1.976224
  N      -5.873009     -4.603789      3.038506
  Mo     -4.047250     -4.272056      3.870281
  N      -3.096654     -5.560514      5.091478
  C      -3.113484     -6.984325      4.751975
  C      -3.886688     -7.223088      3.466620
  H      -3.575704     -7.586329      5.555347
  H      -2.085046     -7.369725      4.635730
  H      -4.965327     -7.258898      3.669449
  H      -3.591312     -8.179059      2.997694
  H      -6.540065     -5.242290      1.117732
  H      -6.498741     -6.512843      2.338172
  H      -4.236494     -5.220450      0.770513
  H      -4.640174     -6.950961      0.888216
  H      -0.945042     -4.358885      1.643551
  H      -2.357107     -4.419224      0.593710
  H      -1.601803     -6.158703      2.978258
  H      -2.015338     -6.685303      1.324374
  C      -2.521384     -2.164401      2.046306
  C      -1.029002     -1.890209      1.743969
  C      -0.051209     -2.221995      2.870528
  C       1.405496     -2.099836      2.412701
  C       2.396685     -2.845911      3.285205
  Cl      2.173013     -4.643833      3.141884
  C      -3.021500     -1.188498      3.117449
  C      -3.037989      0.279372      2.685316
  C      -3.884130      0.463379      1.423369
  C      -3.411366     -0.468177      0.306517
  C      -3.374969     -1.928072      0.770621
  C      -7.250264     -4.304728      3.580659
  C      -7.733456     -5.467521      4.488775
  C      -6.902915     -5.707861      5.746823
  C      -7.140156     -7.065382      6.416592
  C      -8.551702     -7.212527      6.955311
  Cl     -8.760128     -8.783023      7.825207
  C      -7.325196     -2.983295      4.365384
  C      -7.020180     -1.751144      3.512404
  C      -7.955860     -1.648351      2.306017
  C      -7.964190     -2.956959      1.512498
  C      -8.279291     -4.140275      2.426945
  C      -2.500691     -5.257442      6.442285
  C      -3.654327     -5.379701      7.465700
  C      -3.353719     -5.014494      8.918720
  C      -4.584270     -5.199343      9.806915
  C      -4.368819     -4.827097     11.261967
  Cl     -3.141297     -5.893865     12.061391
  C      -1.365888     -6.248933      6.797056
  C      -0.085353     -5.937731      6.025843
  C       0.528121     -4.614709      6.528669
  C      -0.540635     -3.716359      7.170724
  C      -1.882144     -3.824409      6.440951
  H      -0.739240     -2.449990      0.840753
  H      -0.918242     -0.831945      1.467421
  H      -0.236682     -3.246591      3.228018
  H      -0.216826     -1.561912      3.737540
  H       1.509120     -2.466166      1.378574
  H       1.711993     -1.039648      2.395947
  H       2.277974     -2.612270      4.351284
  H       3.433301     -2.655748      2.986095
  H      -4.060469     -1.497400      3.321136
  H      -2.425952     -1.336575      4.034749
  H      -2.012807      0.641465      2.508562
  H      -3.439653      0.898244      3.504960
  H      -3.856521      1.511828      1.091127
  H      -4.937750      0.232793      1.662594
  H      -2.412842     -0.155371     -0.039860
  H      -4.077411     -0.383350     -0.565971
  H      -3.005201     -2.565449     -0.046101
  H      -4.401616     -2.261453      1.002123
  H      -8.780290     -5.254419      4.758537
  H      -7.766596     -6.394362      3.891069
  H      -7.080938     -4.905840      6.482356
  H      -5.833546     -5.647553      5.489928
  H      -6.429512     -7.188697      7.248688
  H      -6.938222     -7.877798      5.699331
  H      -9.306924     -7.205346      6.160600
  H      -8.789486     -6.424699      7.682034
  H      -6.672152     -3.052057      5.244355
  H      -8.356375     -2.909635      4.748319
  H      -7.098359     -0.834993      4.123994
  H      -5.982235     -1.812429      3.148165
  H      -7.658963     -0.805849      1.662241
  H      -8.979921     -1.434212      2.657755
  H      -6.977895     -3.101784      1.038614
  H      -8.703134     -2.904666      0.698673
  H      -8.393787     -5.071390      1.855682
  H      -9.256438     -3.968161      2.907166
  H      -4.471678     -4.741984      7.095525
  H      -4.025759     -6.419063      7.435811
  H      -2.536924     -5.632000      9.320908
  H      -3.016283     -3.965953      8.990871
  H      -4.938373     -6.241349      9.747520
  H      -5.411340     -4.567342      9.434361
  H      -3.990961     -3.802265     11.372000
  H      -5.287201     -4.937752     11.849773
  H      -1.691796     -7.286497      6.657825
  H      -1.164995     -6.155834      7.874571
  H      -0.319828     -5.854925      4.951447
  H       0.637982     -6.759767      6.121559
  H       1.321048     -4.819855      7.263509
  H       1.009483     -4.093008      5.689791
  H      -0.207132     -2.666919      7.167285
  H      -0.674166     -3.986724      8.229580
  H      -2.596084     -3.124968      6.901106
  H      -1.745518     -3.498529      5.398295
  N      -4.512130     -3.098379      5.203119
  N      -4.538273     -1.758175      5.713192
  H      -4.052952     -1.075201      5.095258
  H      -4.087514     -1.724839      6.642088
  H      -5.519376     -1.448821      5.824769
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028696548085
  N      -2.732401     -3.574296      2.513131
  C      -2.029726     -4.537347      1.646741
  C      -2.249812     -5.959125      2.123868
  N      -3.646521     -6.086510      2.571998
  C      -4.596384     -6.005711      1.454294
  C      -5.960507     -5.620974      1.977391
  N      -5.873494     -4.604320      3.037479
  Mo     -4.047504     -4.271976      3.871000
  N      -3.097133     -5.555971      5.096362
  C      -3.112245     -6.980537      4.758933
  C      -3.886007     -7.222594      3.474632
  H      -3.571669     -7.582149      5.564089
  H      -2.083159     -7.363977      4.641520
  H      -4.964725     -7.257012      3.677211
  H      -3.590739     -8.180113      3.008615
  H      -6.538018     -5.247623      1.117420
  H      -6.497760     -6.515297      2.341151
  H      -4.233789     -5.226685      0.772522
  H      -4.638148     -6.957017      0.894247
  H      -0.942412     -4.363517      1.647933
  H      -2.353148     -4.425031      0.595996
  H      -1.599895     -6.161709      2.982695
  H      -2.014946     -6.689674      1.329653
  C      -2.517169     -2.168170      2.045891
  C      -1.025674     -1.898467      1.735541
  C      -0.042512     -2.228751      2.858056
  C       1.410887     -2.108584      2.390412
  C       2.410756     -2.836918      3.268130
  Cl      2.195870     -4.637804      3.153219
  C      -3.009001     -1.190651      3.119717
  C      -3.024604      0.277332      2.687230
  C      -3.876973      0.463026      1.429502
  C      -3.411289     -0.469441      0.310268
  C      -3.375930     -1.929591      0.773906
  C      -7.251123     -4.306920      3.579232
  C      -7.737530     -5.473345      4.481581
  C      -6.907649     -5.721650      5.738749
  C      -7.155296     -7.077779      6.407707
  C      -8.567264     -7.213405      6.948508
  Cl     -8.787406     -8.782503      7.818022
  C      -7.324839     -2.989003      4.370780
  C      -7.017480     -1.752942      3.524600
  C      -7.952580     -1.642818      2.318247
  C      -7.961136     -2.947202      1.517623
  C      -8.278515     -4.135443      2.424913
  C      -2.500951     -5.251631      6.446644
  C      -3.654077     -5.376861      7.470155
  C      -3.352904     -5.018473      8.924957
  C      -4.585151     -5.202772      9.811160
  C      -4.369101     -4.840652     11.268712
  Cl     -3.147648     -5.918596     12.062379
  C      -1.361371     -6.238556      6.798941
  C      -0.085655     -5.921048      6.022079
  C       0.524734     -4.596519      6.525149
  C      -0.545214     -3.703710      7.172771
  C      -1.888110     -3.815948      6.446455
  H      -0.741559     -2.461563      0.832569
  H      -0.914083     -0.841332      1.455102
  H      -0.227357     -3.252174      3.219533
  H      -0.202250     -1.565850      3.724063
  H       1.508993     -2.491063      1.361538
  H       1.712921     -1.047546      2.354779
  H       2.296365     -2.588110      4.331297
  H       3.444844     -2.645528      2.961111
  H      -4.047328     -1.496444      3.331293
  H      -2.407078     -1.339106      4.032868
  H      -1.999576      0.637188      2.504568
  H      -3.420399      0.897174      3.508976
  H      -3.849072      1.511467      1.097219
  H      -4.929760      0.234079      1.674122
  H      -2.413576     -0.158743     -0.040168
  H      -4.080853     -0.383042     -0.559378
  H      -3.011360     -2.567577     -0.044829
  H      -4.402151     -2.260953      1.010180
  H      -8.783788     -5.258313      4.751931
  H      -7.772981     -6.397413      3.879677
  H      -7.078731     -4.918839      6.474992
  H      -5.838158     -5.669460      5.480958
  H      -6.444668     -7.207595      7.238862
  H      -6.961313     -7.891515      5.689719
  H      -9.323741     -7.199542      6.155085
  H      -8.797321     -6.424060      7.676146
  H      -6.672718     -3.064854      5.250093
  H      -8.356002     -2.914856      4.753633
  H      -7.095379     -0.839501      4.140659
  H      -5.979623     -1.813854      3.160425
  H      -7.654834     -0.797071      1.679133
  H      -8.976591     -1.429890      2.670995
  H      -6.974430     -3.089968      1.044037
  H      -8.699198     -2.889764      0.703291
  H      -8.392982     -5.063175      1.848130
  H      -9.256218     -3.965068      2.904692
  H      -4.470927     -4.736671      7.102650
  H      -4.027309     -6.415529      7.437343
  H      -2.538892     -5.641322      9.324444
  H      -3.011780     -3.971498      9.002861
  H      -4.944440     -6.242637      9.744949
  H      -5.408577     -4.564138      9.441792
  H      -3.986325     -3.818410     11.385818
  H      -5.288599     -4.950319     11.855026
  H      -1.683086     -7.277663      6.661434
  H      -1.156887     -6.143456      7.875481
  H      -0.326756     -5.835986      4.949274
  H       0.641679     -6.740253      6.111428
  H       1.321656     -4.799678      7.256178
  H       1.000367     -4.070945      5.685148
  H      -0.215942     -2.652902      7.169679
  H      -0.674205     -3.976154      8.231683
  H      -2.605804     -3.121469      6.908161
  H      -1.754657     -3.487860      5.404126
  N      -4.513112     -3.093209      5.198430
  N      -4.559208     -1.754092      5.706781
  H      -4.056450     -1.070388      5.104073
  H      -4.139461     -1.717371      6.650078
  H      -5.544404     -1.445851      5.784247
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028716336384
  N      -2.733286     -3.572718      2.516253
  C      -2.029697     -4.533782      1.647982
  C      -2.247961     -5.956537      2.122958
  N      -3.644870     -6.086746      2.570059
  C      -4.594730     -6.004704      1.452229
  C      -5.959178     -5.622567      1.976266
  N      -5.873005     -4.606315      3.037202
  Mo     -4.047252     -4.274709      3.871934
  N      -3.096357     -5.560202      5.095008
  C      -3.110268     -6.984420      4.755925
  C      -3.883738     -7.224799      3.471020
  H      -3.569696     -7.587504      5.560025
  H      -2.080919     -7.367377      4.638297
  H      -4.962488     -7.260393      3.673252
  H      -3.587926     -8.181550      3.003779
  H      -6.537512     -5.249198      1.116979
  H      -6.494967     -6.517952      2.339473
  H      -4.232986     -5.224304      0.771547
  H      -4.635634     -6.955143      0.890658
  H      -0.942727     -4.358423      1.648582
  H      -2.354024     -4.420169      0.597500
  H      -1.598511     -6.159873      2.981980
  H      -2.011393     -6.685466      1.327762
  C      -2.519653     -2.165321      2.052084
  C      -1.028384     -1.893325      1.743197
  C      -0.044821     -2.231235      2.863415
  C       1.408717     -2.108161      2.397580
  C       2.407832     -2.843619      3.269722
  Cl      2.190715     -4.643454      3.143196
  C      -3.014252     -1.190163      3.127297
  C      -3.031444      0.278562      2.697203
  C      -3.882771      0.465120      1.438962
  C      -3.415223     -0.465018      0.318711
  C      -3.377491     -1.925936      0.779850
  C      -7.250986     -4.308443      3.577644
  C      -7.737831     -5.474622      4.480224
  C      -6.908706     -5.725076      5.737457
  C      -7.160136     -7.081009      6.405682
  C      -8.572569     -7.213503      6.945953
  Cl     -8.796929     -8.782212      7.815210
  C      -7.325603     -2.989109      4.367013
  C      -7.017866     -1.754169      3.518713
  C      -7.952218     -1.646104      2.311660
  C      -7.960058     -2.951878      1.513431
  C      -8.277747     -4.138669      2.422625
  C      -2.498462     -5.255027      6.444275
  C      -3.650915     -5.373870      7.469310
  C      -3.348626     -5.007802      8.921917
  C      -4.580615     -5.184937      9.809982
  C      -4.363188     -4.814357     11.265217
  Cl     -3.142535     -5.888903     12.064877
  C      -1.361434     -6.244702      6.797393
  C      -0.084788     -5.930796      6.020280
  C       0.529026     -4.606945      6.521865
  C      -0.539268     -3.709759      7.166609
  C      -1.881154     -3.821208      6.438832
  H      -0.744363     -2.450246      0.836393
  H      -0.917601     -0.834183      1.469360
  H      -0.229545     -3.257232      3.218069
  H      -0.205181     -1.574202      3.733880
  H       1.506788     -2.482257      1.365534
  H       1.711402     -1.046979      2.370782
  H       2.294528     -2.601873      4.334734
  H       3.441979     -2.651325      2.963383
  H      -4.052047     -1.497192      3.337489
  H      -2.413077     -1.338943      4.040924
  H      -2.006497      0.639853      2.516081
  H      -3.428592      0.896766      3.519560
  H      -3.855627      1.514137      1.108339
  H      -4.935801      0.234886      1.682067
  H      -2.417765     -0.152129     -0.030832
  H      -4.084339     -0.378389     -0.551257
  H      -3.010826     -2.561670     -0.039751
  H      -4.403342     -2.260038      1.014153
  H      -8.784092     -5.258758      4.750334
  H      -7.774417     -6.398696      3.878321
  H      -7.077754     -4.922090      6.473967
  H      -5.839027     -5.675413      5.480370
  H      -6.450034     -7.213292      7.236967
  H      -6.967908     -7.894902      5.687310
  H      -9.328751     -7.197806      6.152270
  H      -8.801194     -6.423658      7.673556
  H      -6.674170     -3.063406      5.247104
  H      -8.357165     -2.914869      4.748978
  H      -7.096037     -0.839259      4.132599
  H      -5.979611     -1.815760      3.155047
  H      -7.654373     -0.801376      1.671204
  H      -8.976442     -1.432698      2.663520
  H      -6.973336     -3.095437      1.040127
  H      -8.697926     -2.895743      0.698792
  H      -8.392006     -5.067248      1.847312
  H      -9.255797     -3.967836      2.901655
  H      -4.467030     -4.734429      7.098566
  H      -4.025614     -6.412199      7.441758
  H      -2.535353     -5.629672      9.324493
  H      -3.005381     -3.961071      8.993770
  H      -4.941798     -6.224587      9.750219
  H      -5.403336     -4.547253      9.437287
  H      -3.979176     -3.791840     11.375884
  H      -5.282473     -4.919268     11.852767
  H      -1.685822     -7.283133      6.660921
  H      -1.156722     -6.149230      7.873878
  H      -0.325837     -5.845823      4.947364
  H       0.640634     -6.751676      6.109928
  H       1.324543     -4.811032      7.254195
  H       1.007137     -4.084060      5.681389
  H      -0.207523     -2.659728      7.161400
  H      -0.669924     -3.979321      8.226022
  H      -2.597384     -3.121901      6.895471
  H      -1.744458     -3.498883      5.395090
  N      -4.513761     -3.099992      5.200758
  N      -4.559234     -1.762218      5.712886
  H      -4.051261     -1.077070      5.115632
  H      -4.144874     -1.730845      6.658728
  H      -5.544017     -1.451632      5.787699
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028729075913
  N      -2.734025     -3.571018      2.516149
  C      -2.032274     -4.529878      1.643676
  C      -2.246574     -5.953625      2.117159
  N      -3.642451     -6.087651      2.566221
  C      -4.594384     -6.005752      1.450186
  C      -5.958290     -5.626683      1.977369
  N      -5.871829     -4.609058      3.037259
  Mo     -4.045428     -4.277622      3.871432
  N      -3.092830     -5.563654      5.091884
  C      -3.103014     -6.987287      4.750462
  C      -3.877961     -7.227360      3.466391
  H      -3.560038     -7.592786      5.554108
  H      -2.072826     -7.367684      4.631143
  H      -4.956347     -7.264981      3.670259
  H      -3.581672     -8.183377      2.998006
  H      -6.539494     -5.255300      1.119255
  H      -6.491019     -6.523034      2.342624
  H      -4.235291     -5.224229      0.769404
  H      -4.635066     -6.955707      0.887738
  H      -0.945688     -4.352710      1.640164
  H      -2.360787     -4.414995      0.594590
  H      -1.595396     -6.157198      2.974907
  H      -2.009402     -6.680748      1.320491
  C      -2.520798     -2.162477      2.055514
  C      -1.029765     -1.889855      1.746235
  C      -0.045081     -2.232242      2.864384
  C       1.408328     -2.111343      2.398173
  C       2.406324     -2.849976      3.268397
  Cl      2.183144     -4.649103      3.142722
  C      -3.015040     -1.189398      3.133049
  C      -3.032357      0.280217      2.706025
  C      -3.884441      0.469304      1.448834
  C      -3.418104     -0.458645      0.326455
  C      -3.379283     -1.920551      0.784353
  C      -7.249515     -4.310634      3.577430
  C      -7.735809     -5.474481      4.483278
  C      -6.907649     -5.722729      5.741450
  C      -7.165659     -7.074338      6.416098
  C      -8.578469     -7.197673      6.957436
  Cl     -8.809724     -8.760611      7.835331
  C      -7.323966     -2.988895      4.362542
  C      -7.015703     -1.756800      3.509794
  C      -7.951161     -1.652119      2.303316
  C      -7.960430     -2.960504      1.509462
  C      -8.277186     -4.144407      2.422909
  C      -2.496164     -5.258384      6.441631
  C      -3.648790     -5.379527      7.465910
  C      -3.348759     -5.009495      8.917859
  C      -4.581104     -5.187088      9.805325
  C      -4.366019     -4.811729     11.259674
  Cl     -3.143147     -5.880432     12.063886
  C      -1.358108     -6.246987      6.794087
  C      -0.080878     -5.927854      6.019828
  C       0.530185     -4.604858      6.527246
  C      -0.541749     -3.709882      7.169642
  C      -1.880307     -3.823668      6.436544
  H      -0.746944     -2.443187      0.836801
  H      -0.919521     -0.829544      1.476240
  H      -0.231240     -3.258584      3.217242
  H      -0.203888     -1.576715      3.736386
  H       1.504874     -2.483581      1.365237
  H       1.713216     -1.050680      2.373322
  H       2.296090     -2.607764      4.333690
  H       3.440453     -2.660878      2.959938
  H      -4.052363     -1.496304      3.343136
  H      -2.413175     -1.339876      4.046178
  H      -2.007309      0.641463      2.524922
  H      -3.428621      0.897029      3.529876
  H      -3.857164      1.518986      1.120256
  H      -4.937572      0.239156      1.692067
  H      -2.421016     -0.144815     -0.023675
  H      -4.088048     -0.370488     -0.542721
  H      -3.012467     -2.553990     -0.036937
  H      -4.404865     -2.256194      1.017887
  H      -8.782218     -5.257777      4.752562
  H      -7.772758     -6.400203      3.883861
  H      -7.072499     -4.915347      6.474134
  H      -5.837721     -5.679079      5.484521
  H      -6.455910     -7.206248      7.247818
  H      -6.977473     -7.892606      5.701581
  H      -9.334839     -7.183057      6.163903
  H      -8.803573     -6.402850      7.680735
  H      -6.672795     -3.060998      5.243008
  H      -8.355567     -2.913439      4.744276
  H      -7.092501     -0.839239      4.119929
  H      -5.977692     -1.820645      3.145110
  H      -7.653675     -0.809560      1.659842
  H      -8.974873     -1.437086      2.655617
  H      -6.974655     -3.105952      1.034803
  H      -8.699580     -2.906542      0.695805
  H      -8.392157     -5.074789      1.850727
  H      -9.254844     -3.972288      2.902343
  H      -4.466293     -4.743148      7.092881
  H      -4.020366     -6.419081      7.439594
  H      -2.534404     -5.628652      9.322599
  H      -3.007457     -3.962006      8.987549
  H      -4.940061     -6.227679      9.748236
  H      -5.405011     -4.552436      9.429991
  H      -3.985064     -3.787767     11.367662
  H      -5.285574     -4.917423     11.846680
  H      -1.680135     -7.285742      6.654422
  H      -1.155484     -6.153947      7.871277
  H      -0.321176     -5.838351      4.947047
  H       0.645995     -6.747780      6.106331
  H       1.322895     -4.810248      7.262294
  H       1.011280     -4.079580      5.689942
  H      -0.211816     -2.659274      7.166915
  H      -0.675505     -3.980857      8.228278
  H      -2.599410     -3.123794      6.887422
  H      -1.738714     -3.503954      5.392596
  N      -4.513388     -3.106160      5.201874
  N      -4.559461     -1.765847      5.709669
  H      -4.034064     -1.085787      5.121471
  H      -4.166288     -1.735954      6.664335
  H      -5.543454     -1.447982      5.763322
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028737315757
  N      -2.735363     -3.570880      2.517524
  C      -2.034103     -4.527805      1.642478
  C      -2.245640     -5.952294      2.114585
  N      -3.641079     -6.089428      2.564003
  C      -4.593845     -6.008216      1.448719
  C      -5.957800     -5.631896      1.977246
  N      -5.871877     -4.612747      3.035683
  Mo     -4.045799     -4.281117      3.871500
  N      -3.092035     -5.567577      5.090063
  C      -3.099085     -6.990598      4.746908
  C      -3.874348     -7.230396      3.463119
  H      -3.554510     -7.598060      5.549995
  H      -2.068186     -7.368768      4.626629
  H      -4.952555     -7.269835      3.667599
  H      -3.577144     -8.185613      2.993689
  H      -6.540907     -5.262712      1.119497
  H      -6.488126     -6.529035      2.344188
  H      -4.236651     -5.225714      0.768116
  H      -4.633425     -6.957857      0.885582
  H      -0.947823     -4.349074      1.636790
  H      -2.364851     -4.412068      0.594231
  H      -1.593796     -6.155867      2.971890
  H      -2.007193     -6.678068      1.317022
  C      -2.522148     -2.161240      2.059964
  C      -1.031276     -1.887928      1.750089
  C      -0.045335     -2.233337      2.866064
  C       1.407626     -2.110860      2.399141
  C       2.406959     -2.848861      3.268166
  Cl      2.185167     -4.648156      3.142808
  C      -3.015359     -1.190230      3.139733
  C      -3.031671      0.280280      2.715813
  C      -3.884482      0.472587      1.459713
  C      -3.419997     -0.453425      0.335065
  C      -3.381294     -1.916293      0.789880
  C      -7.249713     -4.312917      3.574047
  C      -7.736884     -5.474003      4.482675
  C      -6.909665     -5.719900      5.741736
  C      -7.174461     -7.066529      6.423668
  C      -8.587476     -7.179794      6.966584
  Cl     -8.825812     -8.736462      7.853669
  C      -7.324089     -2.989021      4.355290
  C      -7.013389     -1.759941      3.499178
  C      -7.948566     -1.657575      2.292246
  C      -7.959462     -2.968141      1.502030
  C      -8.276854     -4.149434      2.418681
  C      -2.494365     -5.261613      6.439316
  C      -3.645540     -5.384827      7.464957
  C      -3.345515     -5.009916      8.915552
  C      -4.576400     -5.188397      9.804737
  C      -4.361055     -4.807769     11.257651
  Cl     -3.133991     -5.869948     12.064084
  C      -1.354561     -6.248806      6.790277
  C      -0.078193     -5.926255      6.016088
  C       0.531301     -4.603885      6.526488
  C      -0.542676     -3.710410      7.167959
  C      -1.879957     -3.826266      6.432889
  H      -0.749447     -2.438055      0.838380
  H      -0.921668     -0.826730      1.483359
  H      -0.230727     -3.260644      3.216449
  H      -0.203814     -1.580248      3.739989
  H       1.503897     -2.481882      1.365733
  H       1.711451     -1.049837      2.375105
  H       2.298121     -2.606701      4.333590
  H       3.440505     -2.658928      2.958226
  H      -4.052731     -1.496281      3.349762
  H      -2.413250     -1.343148      4.052487
  H      -2.006423      0.641013      2.534817
  H      -3.426731      0.895740      3.541221
  H      -3.856613      1.522926      1.133239
  H      -4.937668      0.243056      1.703221
  H      -2.423143     -0.139432     -0.015693
  H      -4.090812     -0.363199     -0.533236
  H      -3.014930     -2.547944     -0.032970
  H      -4.406835     -2.252439      1.022870
  H      -8.783295     -5.255901      4.751009
  H      -7.774532     -6.401317      3.885702
  H      -7.069615     -4.907631      6.470148
  H      -5.839519     -5.682973      5.484488
  H      -6.464790     -7.197812      7.255584
  H      -6.990945     -7.889572      5.713424
  H      -9.344313     -7.166195      6.173476
  H      -8.808425     -6.379719      7.685369
  H      -6.674450     -3.059576      5.236887
  H      -8.356102     -2.911561      4.735524
  H      -7.088864     -0.840130      4.106139
  H      -5.975387     -1.826506      3.134906
  H      -7.650083     -0.817107      1.646515
  H      -8.972037     -1.440328      2.643881
  H      -6.974198     -3.115807      1.027056
  H      -8.698959     -2.915542      0.688586
  H      -8.392150     -5.081401      1.849046
  H      -9.254615     -3.975809      2.897349
  H      -4.465736     -4.752552      7.090913
  H      -4.013272     -6.425831      7.441149
  H      -2.528928     -5.625491      9.321352
  H      -3.006816     -3.961378      8.981832
  H      -4.932544     -6.230151      9.751263
  H      -5.402628     -4.557427      9.428225
  H      -3.983284     -3.782240     11.361953
  H      -5.279674     -4.914497     11.845938
  H      -1.674801     -7.287942      6.649579
  H      -1.151892     -6.156727      7.867596
  H      -0.319562     -5.833937      4.943757
  H       0.649956     -6.745360      6.099547
  H       1.322622     -4.810062      7.262835
  H       1.013802     -4.077292      5.690867
  H      -0.214158     -2.659369      7.166152
  H      -0.677200     -3.981984      8.226318
  H      -2.600495     -3.125574      6.879903
  H      -1.736358     -3.509063      5.388389
  N      -4.515810     -3.112424      5.204145
  N      -4.565513     -1.772882      5.714982
  H      -4.026763     -1.093503      5.138380
  H      -4.190637     -1.747620      6.676981
  H      -5.549054     -1.450798      5.751511
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028744493842
  N      -2.737648     -3.570628      2.519102
  C      -2.037367     -4.524783      1.640280
  C      -2.244288     -5.950172      2.111048
  N      -3.639077     -6.092013      2.561156
  C      -4.592925     -6.012676      1.446734
  C      -5.957119     -5.640251      1.976671
  N      -5.872463     -4.618569      3.032637
  Mo     -4.047009     -4.285971      3.871059
  N      -3.091205     -5.572148      5.087883
  C      -3.093323     -6.994352      4.742580
  C      -3.868664     -7.234490      3.459102
  H      -3.546259     -7.604613      5.544983
  H      -2.061261     -7.368857      4.621052
  H      -4.946619     -7.276895      3.664383
  H      -3.569515     -8.188419      2.988267
  H      -6.542804     -5.274813      1.119128
  H      -6.483915     -6.538454      2.346309
  H      -4.238576     -5.228747      0.766278
  H      -4.630448     -6.962062      0.882967
  H      -0.951542     -4.343688      1.631074
  H      -2.371788     -4.408256      0.593327
  H      -1.591212     -6.152780      2.967687
  H      -2.003925     -6.674328      1.312536
  C      -2.524054     -2.159447      2.066256
  C      -1.033413     -1.885921      1.754598
  C      -0.045514     -2.234152      2.867645
  C       1.406546     -2.110402      2.398345
  C       2.408305     -2.846770      3.266018
  Cl      2.188214     -4.646444      3.143101
  C      -3.014578     -1.191721      3.150110
  C      -3.029476      0.280300      2.731341
  C      -3.884210      0.477939      1.477394
  C      -3.423032     -0.444773      0.348649
  C      -3.384761     -1.909294      0.798224
  C      -7.250862     -4.317417      3.568376
  C      -7.739916     -5.475507      4.479680
  C      -6.911810     -5.721926      5.737798
  C      -7.189051     -7.060846      6.429753
  C      -8.601128     -7.155008      6.978706
  Cl     -8.852432     -8.702364      7.878385
  C      -7.325434     -2.991367      4.345743
  C      -7.010022     -1.765832      3.486659
  C      -7.944332     -1.664825      2.278830
  C      -7.957956     -2.977532      1.492102
  C      -8.276926     -4.156145      2.411644
  C      -2.492089     -5.264805      6.436426
  C      -3.641575     -5.389690      7.463859
  C      -3.340610     -5.008271      8.912511
  C      -4.568908     -5.187182      9.805005
  C      -4.351932     -4.798927     11.255649
  Cl     -3.119040     -5.852481     12.064378
  C      -1.350782     -6.250725      6.786495
  C      -0.074889     -5.924972      6.013034
  C       0.533384     -4.604169      6.528012
  C      -0.543155     -3.711480      7.166630
  C      -1.878466     -3.829188      6.428077
  H      -0.753512     -2.433120      0.840494
  H      -0.924251     -0.823988      1.490916
  H      -0.230029     -3.262252      3.215994
  H      -0.202665     -1.583173      3.743378
  H       1.501600     -2.481345      1.364812
  H       1.709165     -1.049022      2.373643
  H       2.301854     -2.603480      4.331380
  H       3.440928     -2.656172      2.953359
  H      -4.052162     -1.496321      3.360849
  H      -2.411448     -1.348727      4.061680
  H      -2.004155      0.640560      2.550022
  H      -3.422437      0.893222      3.559613
  H      -3.855686      1.529361      1.154421
  H      -4.937224      0.249030      1.721991
  H      -2.426671     -0.130601     -0.003306
  H      -4.095593     -0.350967     -0.517947
  H      -3.019657     -2.538127     -0.027372
  H      -4.410188     -2.245868      1.030995
  H      -8.785330     -5.253962      4.749132
  H      -7.781067     -6.403780      3.884400
  H      -7.059941     -4.902733      6.460996
  H      -5.842022     -5.698263      5.477143
  H      -6.477697     -7.194299      7.259851
  H      -7.017246     -7.890706      5.724540
  H      -9.360801     -7.139549      6.188349
  H      -8.811166     -6.347321      7.692236
  H      -6.678645     -3.061196      5.229317
  H      -8.358295     -2.910860      4.722991
  H      -7.083249     -0.843650      4.090438
  H      -5.972052     -1.836555      3.123407
  H      -7.643707     -0.826764      1.630966
  H      -8.967476     -1.444351      2.629447
  H      -6.973286     -3.128044      1.016780
  H      -8.697774     -2.925673      0.678893
  H      -8.392717     -5.089540      1.844328
  H      -9.254906     -3.980583      2.889145
  H      -4.465261     -4.762564      7.088806
  H      -4.004692     -6.432443      7.443671
  H      -2.521026     -5.619313      9.319248
  H      -3.005068     -3.958398      8.973681
  H      -4.921493     -6.230396      9.757131
  H      -5.398299     -4.560991      9.427372
  H      -3.977875     -3.771459     11.354212
  H      -5.268854     -4.906415     11.846440
  H      -1.669387     -7.290165      6.644505
  H      -1.148647     -6.159663      7.864073
  H      -0.317047     -5.828627      4.941200
  H       0.654116     -6.743680      6.092871
  H       1.321463     -4.812344      7.267285
  H       1.019601     -4.076644      5.695193
  H      -0.215658     -2.660123      7.165629
  H      -0.679735     -3.983146      8.224689
  H      -2.600575     -3.126633      6.869100
  H      -1.731330     -3.515876      5.382840
  N      -4.520033     -3.119842      5.205358
  N      -4.574558     -1.781254      5.719931
  H      -4.018493     -1.103381      5.158679
  H      -4.224820     -1.761465      6.691335
  H      -5.557082     -1.453673      5.732305
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028751506889
  N      -2.739359     -3.570172      2.519973
  C      -2.039886     -4.521384      1.637378
  C      -2.242280     -5.947792      2.106574
  N      -3.636370     -6.094197      2.557682
  C      -4.591630     -6.016805      1.444335
  C      -5.955983     -5.648468      1.976302
  N      -5.872172     -4.624460      3.029892
  Mo     -4.047447     -4.290491      3.870489
  N      -3.089103     -5.576664      5.084857
  C      -3.086402     -6.998133      4.737314
  C      -3.861866     -7.238556      3.454118
  H      -3.536831     -7.611157      5.539055
  H      -2.053176     -7.368916      4.614466
  H      -4.939490     -7.284362      3.660452
  H      -3.560525     -8.190859      2.981383
  H      -6.544551     -5.286783      1.119211
  H      -6.479144     -6.547807      2.348651
  H      -4.240560     -5.231059      0.764221
  H      -4.626911     -6.965745      0.879685
  H      -0.954508     -4.338046      1.625004
  H      -2.377767     -4.403889      0.591650
  H      -1.587831     -6.149185      2.962482
  H      -2.000192     -6.670426      1.307194
  C      -2.526147     -2.157510      2.071363
  C      -1.035754     -1.882917      1.758772
  C      -0.046698     -2.233787      2.869694
  C       1.404839     -2.108052      2.399238
  C       2.408323     -2.842852      3.266437
  Cl      2.190580     -4.642903      3.144642
  C      -3.015347     -1.193288      3.158820
  C      -3.029973      0.280131      2.745032
  C      -3.886014      0.482049      1.492613
  C      -3.426497     -0.437123      0.360208
  C      -3.387872     -1.903177      0.804839
  C      -7.250982     -4.321656      3.563545
  C      -7.741826     -5.476589      4.477900
  C      -6.911648     -5.724212      5.734241
  C      -7.203581     -7.053426      6.438570
  C      -8.613811     -7.123818      6.995838
  Cl     -8.880598     -8.659629      7.910730
  C      -7.325718     -2.993167      4.336734
  C      -7.006456     -1.771191      3.474334
  C      -7.940396     -1.672039      2.266016
  C      -7.956473     -2.987027      1.483029
  C      -8.276361     -4.162921      2.405733
  C      -2.489294     -5.268608      6.433165
  C      -3.638074     -5.395500      7.461313
  C      -3.337583     -5.008359      8.908522
  C      -4.563812     -5.189419      9.803247
  C      -4.346736     -4.793993     11.251956
  Cl     -3.107631     -5.838104     12.063368
  C      -1.346699     -6.253392      6.782785
  C      -0.071012     -5.924782      6.010349
  C       0.536100     -4.605529      6.529910
  C      -0.542903     -3.713182      7.165086
  C      -1.876624     -3.832750      6.423718
  H      -0.756950     -2.427225      0.842625
  H      -0.927083     -0.820207      1.498220
  H      -0.230246     -3.262909      3.215561
  H      -0.203201     -1.585150      3.747247
  H       1.499958     -2.478671      1.365624
  H       1.705905     -1.046221      2.374489
  H       2.302614     -2.599028      4.331707
  H       3.440363     -2.651175      2.952509
  H      -4.053053     -1.497507      3.369478
  H      -2.411830     -1.353988      4.069582
  H      -2.004876      0.641095      2.564102
  H      -3.422219      0.890133      3.575794
  H      -3.857648      1.534484      1.172935
  H      -4.938758      0.252684      1.737712
  H      -2.430683     -0.121963      0.007715
  H      -4.100374     -0.340397     -0.505058
  H      -3.023057     -2.529202     -0.023031
  H      -4.413074     -2.240754      1.036972
  H      -8.785727     -5.250772      4.749623
  H      -7.787645     -6.405681      3.884199
  H      -7.044567     -4.896933      6.451183
  H      -5.842830     -5.717011      5.468474
  H      -6.489630     -7.189684      7.265951
  H      -7.047048     -7.891407      5.739467
  H      -9.377488     -7.105486      6.209414
  H      -8.809508     -6.307148      7.703195
  H      -6.681351     -3.061447      5.222077
  H      -8.359324     -2.909794      4.711234
  H      -7.077507     -0.846749      4.075028
  H      -5.968631     -1.845681      3.111724
  H      -7.638098     -0.836461      1.615730
  H      -8.963163     -1.448684      2.615893
  H      -6.972428     -3.140052      1.007224
  H      -8.696856     -2.936375      0.670270
  H      -8.392519     -5.097820      1.840924
  H      -9.254417     -3.985600      2.882421
  H      -4.465069     -4.773427      7.085108
  H      -3.996391     -6.440009      7.443877
  H      -2.514823     -5.614354      9.316445
  H      -3.006424     -3.956847      8.965334
  H      -4.911492     -6.234476      9.760248
  H      -5.396738     -4.568766      9.424214
  H      -3.977427     -3.764340     11.345521
  H      -5.262296     -4.903418     11.844486
  H      -1.663815     -7.293071      6.639470
  H      -1.145438     -6.163285      7.860634
  H      -0.313481     -5.824903      4.938887
  H       0.658631     -6.743216      6.087224
  H       1.320256     -4.815931      7.272721
  H       1.026965     -4.077435      5.700181
  H      -0.216403     -2.661522      7.164171
  H      -0.681432     -3.984273      8.223007
  H      -2.599995     -3.128921      6.860175
  H      -1.726897     -3.522134      5.377987
  N      -4.523282     -3.127991      5.206963
  N      -4.580259     -1.789841      5.724545
  H      -4.006308     -1.115306      5.177960
  H      -4.254877     -1.774993      6.704293
  H      -5.560510     -1.455296      5.712724
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028762266425
  N      -2.743097     -3.568615      2.522645
  C      -2.044869     -4.512393      1.631255
  C      -2.236575     -5.941475      2.096057
  N      -3.629027     -6.099101      2.549019
  C      -4.587196     -6.026364      1.437790
  C      -5.952315     -5.668395      1.974265
  N      -5.871157     -4.639291      3.022659
  Mo     -4.048759     -4.301460      3.868828
  N      -3.083907     -5.587582      5.077357
  C      -3.070122     -7.007422      4.724710
  C      -3.844756     -7.248438      3.441346
  H      -3.515497     -7.626688      5.524530
  H      -2.034145     -7.369688      4.599680
  H      -4.921667     -7.303115      3.649138
  H      -3.537163     -8.196413      2.963965
  H      -6.547307     -5.315326      1.118198
  H      -6.466814     -6.570617      2.352378
  H      -4.243988     -5.235943      0.758947
  H      -4.616497     -6.974114      0.870873
  H      -0.960603     -4.323676      1.612348
  H      -2.390256     -4.392203      0.588251
  H      -1.579215     -6.140052      2.950430
  H      -1.990293     -6.660223      1.294462
  C      -2.531508     -2.152216      2.084801
  C      -1.041883     -1.874010      1.770367
  C      -0.049753     -2.232458      2.875763
  C       1.400353     -2.100489      2.402679
  C       2.408072     -2.833785      3.266588
  Cl      2.196078     -4.634359      3.142139
  C      -3.018297     -1.197303      3.181396
  C      -3.033646      0.279570      2.780223
  C      -3.892735      0.491560      1.531418
  C      -3.436008     -0.418044      0.389984
  C      -3.395490     -1.887924      0.821884
  C      -7.250994     -4.332582      3.551182
  C      -7.745568     -5.479837      4.473282
  C      -6.909407     -5.730186      5.724791
  C      -7.237075     -7.033379      6.460962
  C      -8.640589     -7.042914      7.039441
  Cl     -8.945139     -8.547383      7.993821
  C      -7.326853     -2.997839      4.313595
  C      -7.000021     -1.784290      3.442694
  C      -7.932950     -1.691108      2.233079
  C      -7.953164     -3.011985      1.459909
  C      -8.274695     -4.181084      2.390693
  C      -2.482544     -5.277829      6.425038
  C      -3.630208     -5.406658      7.454467
  C      -3.330716     -5.007346      8.898571
  C      -4.552771     -5.192224      9.797916
  C      -4.335496     -4.781636     11.242444
  Cl     -3.084046     -5.806313     12.059571
  C      -1.338611     -6.261373      6.774908
  C      -0.062607     -5.929060      6.004719
  C       0.543618     -4.613291      6.532762
  C      -0.539514     -3.719044      7.158696
  C      -1.870130     -3.842155      6.411943
  H      -0.765480     -2.410381      0.848877
  H      -0.934730     -0.809131      1.518370
  H      -0.230538     -3.264623      3.213920
  H      -0.204756     -1.590934      3.758737
  H       1.495339     -2.467903      1.367948
  H       1.697613     -1.037516      2.380403
  H       2.303684     -2.591938      4.332389
  H       3.438774     -2.638405      2.950585
  H      -4.055777     -1.501749      3.392351
  H      -2.413052     -1.366510      4.089688
  H      -2.009332      0.643141      2.600383
  H      -3.424787      0.881895      3.617089
  H      -3.865498      1.546551      1.220206
  H      -4.944724      0.259944      1.777287
  H      -2.441562     -0.099433      0.036955
  H      -4.112726     -0.314353     -0.472274
  H      -3.030665     -2.506447     -0.011640
  H      -4.419945     -2.228873      1.052035
  H      -8.785478     -5.243286      4.751025
  H      -7.803124     -6.410938      3.883679
  H      -7.003383     -4.883644      6.425238
  H      -5.844358     -5.764378      5.446078
  H      -6.516240     -7.176773      7.281090
  H      -7.120301     -7.891022      5.778248
  H      -9.414721     -7.017096      6.263552
  H      -8.798797     -6.204168      7.730143
  H      -6.687788     -3.061010      5.202887
  H      -8.362176     -2.908450      4.681779
  H      -7.067036     -0.854472      4.035745
  H      -5.962348     -1.866663      3.081749
  H      -7.627491     -0.861637      1.576501
  H      -8.955084     -1.461775      2.580879
  H      -6.970216     -3.170336      0.983636
  H      -8.694569     -2.965436      0.647852
  H      -8.391018     -5.119844      1.832325
  H      -9.253112     -3.999936      2.865210
  H      -4.463089     -4.794210      7.075506
  H      -3.979876     -6.454287      7.443177
  H      -2.501670     -5.602976      9.309068
  H      -3.008501     -3.952571      8.946018
  H      -4.890431     -6.240916      9.765300
  H      -5.392766     -4.582963      9.415931
  H      -3.975658     -3.747724     11.325369
  H      -5.248260     -4.894500     11.838595
  H      -1.653956     -7.301274      6.629663
  H      -1.139383     -6.172456      7.853279
  H      -0.305129     -5.822640      4.933863
  H       0.667288     -6.747754      6.076531
  H       1.318255     -4.828840      7.284053
  H       1.046110     -4.085998      5.709474
  H      -0.213952     -2.667111      7.155696
  H      -0.682547     -3.986491      8.216893
  H      -2.594962     -3.134547      6.838829
  H      -1.715186     -3.537945      5.364964
  N      -4.532729     -3.148690      5.210468
  N      -4.594403     -1.812125      5.736172
  H      -3.979907     -1.146035      5.225463
  H      -4.324925     -1.809146      6.732481
  H      -5.566517     -1.460332      5.669933
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028769591925
  N      -2.742966     -3.567409      2.522218
  C      -2.044297     -4.510921      1.630951
  C      -2.236117     -5.940179      2.095343
  N      -3.628672     -6.097759      2.547972
  C      -4.586598     -6.024678      1.436446
  C      -5.951941     -5.667197      1.972974
  N      -5.871073     -4.638767      3.022054
  Mo     -4.049043     -4.300329      3.868296
  N      -3.083580     -5.586788      5.076234
  C      -3.070635     -7.006810      4.723803
  C      -3.844505     -7.247576      3.439795
  H      -3.517050     -7.625576      5.523436
  H      -2.034792     -7.369740      4.599521
  H      -4.921477     -7.302718      3.646992
  H      -3.536304     -8.195200      2.962131
  H      -6.546953     -5.313820      1.117053
  H      -6.466260     -6.569802      2.350429
  H      -4.243495     -5.233666      0.758223
  H      -4.615439     -6.972126      0.869051
  H      -0.960010     -4.322239      1.612586
  H      -2.389320     -4.390468      0.587833
  H      -1.578938     -6.138664      2.949863
  H      -1.989821     -6.658867      1.293726
  C      -2.531442     -2.151043      2.084401
  C      -1.041533     -1.872654      1.771605
  C      -0.050467     -2.232557      2.877605
  C       1.400062     -2.100338      2.405924
  C       2.406618     -2.835649      3.269528
  Cl      2.194280     -4.635889      3.140763
  C      -3.019978     -1.196270      3.180383
  C      -3.035559      0.280575      2.779129
  C      -3.893084      0.492083      1.529110
  C      -3.434324     -0.417335      0.388327
  C      -3.393838     -1.887206      0.820288
  C      -7.250897     -4.333964      3.551868
  C      -7.743623     -5.483414      4.472358
  C      -6.905116     -5.736630      5.721767
  C      -7.234898     -7.039049      6.458359
  C      -8.636440     -7.043458      7.041851
  Cl     -8.943021     -8.546488      7.997869
  C      -7.328123     -3.000381      4.316276
  C      -7.003415     -1.784909      3.447168
  C      -7.936846     -1.691175      2.238009
  C      -7.955500     -3.011021      1.462994
  C      -8.275325     -4.181929      2.392119
  C      -2.482542     -5.277109      6.424063
  C      -3.631408     -5.401878      7.452578
  C      -3.331840     -5.002737      8.896787
  C      -4.554720     -5.185006      9.795602
  C      -4.337184     -4.774763     11.240219
  Cl     -3.088293     -5.802110     12.057949
  C      -1.341248     -6.262913      6.776137
  C      -0.063714     -5.934826      6.006560
  C       0.545316     -4.619805      6.533322
  C      -0.536082     -3.721519      7.156441
  C      -1.866883     -3.842781      6.409705
  H      -0.764376     -2.408570      0.850092
  H      -0.933769     -0.807620      1.520453
  H      -0.231820     -3.265115      3.214262
  H      -0.205860     -1.592032      3.761228
  H       1.495823     -2.466286      1.370733
  H       1.697765     -1.037465      2.385576
  H       2.300626     -2.596161      4.335726
  H       3.437819     -2.639844      2.955465
  H      -4.057496     -1.501265      3.390328
  H      -2.415524     -1.365181      4.089269
  H      -2.011217      0.644735      2.600598
  H      -3.428245      0.882714      3.615408
  H      -3.865894      1.547059      1.217874
  H      -4.945266      0.259865      1.773560
  H      -2.439491     -0.098289      0.036797
  H      -4.109882     -0.313852     -0.474858
  H      -3.027577     -2.505673     -0.012649
  H      -4.418452     -2.228576      1.049063
  H      -8.783103     -5.247712      4.752394
  H      -7.801662     -6.413124      3.880654
  H      -6.994825     -4.890234      6.422959
  H      -5.840940     -5.773582      5.440292
  H      -6.511819     -7.185272      7.275965
  H      -7.123721     -7.896890      5.775010
  H      -9.413210     -7.015051      6.268712
  H      -8.789059     -6.203906      7.732818
  H      -6.688642     -3.063737      5.205266
  H      -8.363457     -2.912883      4.684869
  H      -7.071740     -0.856270      4.041909
  H      -5.965693     -1.865048      3.085774
  H      -7.632610     -0.860482      1.582415
  H      -8.959147     -1.463613      2.586445
  H      -6.972413     -3.167327      0.986324
  H      -8.697188     -2.964320      0.651205
  H      -8.390688     -5.119946      1.832364
  H      -9.253731     -4.002663      2.867382
  H      -4.462159     -4.787048      7.072794
  H      -3.984194     -6.448465      7.441529
  H      -2.504205     -5.599867      9.307883
  H      -3.007824     -3.948490      8.944006
  H      -4.894411     -6.233025      9.762959
  H      -5.393282     -4.574021      9.413247
  H      -3.975129     -3.741637     11.323237
  H      -5.250452     -4.885634     11.835968
  H      -1.659050     -7.302238      6.632087
  H      -1.142625     -6.172882      7.854509
  H      -0.304824     -5.829551      4.935288
  H       0.664039     -6.755250      6.080453
  H       1.318103     -4.836458      7.286203
  H       1.050759     -4.095334      5.710022
  H      -0.208088     -2.670351      7.151057
  H      -0.680365     -3.986072      8.215211
  H      -2.589928     -3.133245      6.836476
  H      -1.711598     -3.539511      5.362504
  N      -4.534005     -3.149059      5.210531
  N      -4.593798     -1.812554      5.736936
  H      -3.970546     -1.149683      5.232696
  H      -4.333403     -1.811481      6.735676
  H      -5.563299     -1.455698      5.661553
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028778943633
  N      -2.743265     -3.565398      2.524205
  C      -2.043927     -4.506270      1.630673
  C      -2.233457     -5.936726      2.092556
  N      -3.625811     -6.097502      2.544563
  C      -4.583442     -6.025029      1.432513
  C      -5.949781     -5.671278      1.969318
  N      -5.871024     -4.642867      3.018576
  Mo     -4.050726     -4.302751      3.867088
  N      -3.082623     -5.589135      5.072976
  C      -3.068425     -7.009204      4.720244
  C      -3.839250     -7.249838      3.434064
  H      -3.516804     -7.628140      5.518648
  H      -2.032087     -7.371615      4.598395
  H      -4.916342     -7.309146      3.639091
  H      -3.526938     -8.195364      2.954990
  H      -6.545696     -5.319118      1.113574
  H      -6.461814     -6.575326      2.346459
  H      -4.242006     -5.232008      0.755792
  H      -4.609638     -6.971781      0.863917
  H      -0.959860     -4.316409      1.612188
  H      -2.389740     -4.384036      0.587977
  H      -1.576338     -6.135036      2.947163
  H      -1.985990     -6.653897      1.289988
  C      -2.532649     -2.147714      2.090596
  C      -1.042923     -1.868031      1.777976
  C      -0.050706     -2.233617      2.881411
  C       1.399283     -2.099472      2.408957
  C       2.406419     -2.837892      3.269171
  Cl      2.194444     -4.637633      3.133024
  C      -3.020955     -1.196795      3.190216
  C      -3.037776      0.281313      2.793764
  C      -3.896182      0.496365      1.544893
  C      -3.437155     -0.408750      0.400850
  C      -3.395241     -1.880162      0.827455
  C      -7.251256     -4.339923      3.548429
  C      -7.742131     -5.490581      4.468633
  C      -6.899741     -5.747417      5.714745
  C      -7.239708     -7.042926      6.458965
  C      -8.635883     -7.025946      7.055372
  Cl     -8.952871     -8.518582      8.024183
  C      -7.331381     -3.006124      4.312249
  C      -7.007653     -1.790235      3.443037
  C      -7.940536     -1.697993      2.233413
  C      -7.956965     -3.018358      1.459189
  C      -8.275696     -4.189525      2.388472
  C      -2.481275     -5.277635      6.420127
  C      -3.631417     -5.393157      7.448062
  C      -3.331119     -4.991660      8.891547
  C      -4.555192     -5.167899      9.790079
  C      -4.336720     -4.755957     11.234130
  Cl     -3.092447     -5.787033     12.054257
  C      -1.344766     -6.267078      6.777097
  C      -0.064606     -5.947744      6.007896
  C       0.549955     -4.633615      6.530455
  C      -0.528168     -3.725934      7.145756
  C      -1.859436     -3.845749      6.399678
  H      -0.766679     -2.400126      0.853998
  H      -0.935104     -0.801907      1.531303
  H      -0.231958     -3.267774      3.213077
  H      -0.204696     -1.597325      3.768350
  H       1.494060     -2.462122      1.372472
  H       1.696847     -1.036519      2.391976
  H       2.300036     -2.603014      4.336412
  H       3.437593     -2.640439      2.956144
  H      -4.057515     -1.503032      3.401658
  H      -2.414251     -1.368028      4.097381
  H      -2.013748      0.646561      2.615343
  H      -3.430149      0.880619      3.632189
  H      -3.869729      1.552385      1.237190
  H      -4.948105      0.262484      1.788941
  H      -2.442594     -0.087622      0.050368
  H      -4.113013     -0.302621     -0.461763
  H      -3.028113     -2.495176     -0.007664
  H      -4.419492     -2.223717      1.054694
  H      -8.780447     -5.254016      4.752255
  H      -7.802643     -6.419126      3.875432
  H      -6.976609     -4.897673      6.413429
  H      -5.837559     -5.796047      5.427936
  H      -6.511410     -7.195084      7.270846
  H      -7.146122     -7.904999      5.778420
  H      -9.419364     -6.992462      6.289282
  H      -8.771042     -6.179960      7.742098
  H      -6.693191     -3.067459      5.202237
  H      -8.367451     -2.920096      4.679118
  H      -7.077595     -0.861588      4.037653
  H      -5.969488     -1.869146      3.082136
  H      -7.637125     -0.867444      1.577290
  H      -8.963211     -1.471513      2.581394
  H      -6.973429     -3.173382      0.983084
  H      -8.698407     -2.973041      0.647082
  H      -8.389497     -5.127687      1.828780
  H      -9.254495     -4.011592      2.863442
  H      -4.458229     -4.774552      7.065938
  H      -3.989933     -6.437838      7.439451
  H      -2.505813     -5.590680      9.304435
  H      -3.003820     -3.938306      8.936428
  H      -4.898480     -6.214801      9.759143
  H      -5.391405     -4.554568      9.406337
  H      -3.970398     -3.724215     11.315518
  H      -5.250735     -4.862001     11.829607
  H      -1.667148     -7.305555      6.636949
  H      -1.146832     -6.173354      7.855267
  H      -0.303518     -5.845551      4.935868
  H       0.659190     -6.771281      6.086074
  H       1.318315     -4.851597      7.287502
  H       1.062161     -4.116328      5.706754
  H      -0.195657     -2.676249      7.132821
  H      -0.674593     -3.981914      8.206363
  H      -2.578813     -3.131296      6.824514
  H      -1.703812     -3.546968      5.351206
  N      -4.540937     -3.156128      5.210915
  N      -4.599763     -1.820640      5.741045
  H      -3.953323     -1.164612      5.257695
  H      -4.368428     -1.825911      6.746900
  H      -5.562013     -1.451256      5.638754
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028775799481
  N      -2.740522     -3.565369      2.524177
  C      -2.040113     -4.509080      1.634380
  C      -2.234625     -5.938680      2.097361
  N      -3.627664     -6.094786      2.548411
  C      -4.583716     -6.020368      1.435060
  C      -5.950165     -5.662555      1.969371
  N      -5.870971     -4.636968      3.021560
  Mo     -4.050442     -4.298264      3.867586
  N      -3.084168     -5.584121      5.075656
  C      -3.075651     -7.005269      4.726381
  C      -3.844545     -7.245991      3.438700
  H      -3.528978     -7.620155      5.525100
  H      -2.040587     -7.372554      4.608410
  H      -4.922178     -7.303864      3.641099
  H      -3.532212     -8.192399      2.961470
  H      -6.542769     -5.305933      1.113079
  H      -6.466100     -6.565598      2.343112
  H      -4.238645     -5.229238      0.758072
  H      -4.611996     -6.967678      0.867494
  H      -0.955474     -4.321761      1.619651
  H      -2.381965     -4.387235      0.590366
  H      -1.579200     -6.138739      2.952863
  H      -1.989226     -6.657266      1.295450
  C      -2.530620     -2.149122      2.086048
  C      -1.040847     -1.870432      1.773398
  C      -0.048854     -2.233420      2.878324
  C       1.401373     -2.102995      2.405680
  C       2.406371     -2.843913      3.265921
  Cl      2.189542     -4.643038      3.129105
  C      -3.019382     -1.194754      3.182638
  C      -3.037174      0.281934      2.781179
  C      -3.895716      0.492685      1.531781
  C      -3.435860     -0.415759      0.390907
  C      -3.393335     -1.885742      0.822206
  C      -7.250803     -4.336190      3.553915
  C      -7.739373     -5.490965      4.470084
  C      -6.898791     -5.747441      5.717676
  C      -7.223660     -7.055272      6.447324
  C      -8.621504     -7.061809      7.040053
  Cl     -8.922687     -8.567530      7.993399
  C      -7.331614     -3.005386      4.322667
  C      -7.011860     -1.785115      3.457554
  C      -7.944292     -1.690547      2.247860
  C      -7.957245     -3.008334      1.469378
  C      -8.275642     -4.182722      2.394779
  C      -2.484585     -5.271984      6.423000
  C      -3.636264     -5.382149      7.449452
  C      -3.335785     -4.988552      8.895073
  C      -4.563789     -5.160600      9.789342
  C      -4.346218     -4.759339     11.236507
  Cl     -3.113202     -5.806033     12.053922
  C      -1.351269     -6.263473      6.782926
  C      -0.069654     -5.951164      6.013049
  C       0.547661     -4.634674      6.527021
  C      -0.526471     -3.723117      7.143344
  C      -1.860319     -3.840709      6.401756
  H      -0.764048     -2.405766      0.851430
  H      -0.932807     -0.805099      1.523224
  H      -0.231517     -3.266222      3.213302
  H      -0.202150     -1.594133      3.763273
  H       1.494606     -2.466789      1.369419
  H       1.701708     -1.040860      2.387844
  H       2.299871     -2.609415      4.333294
  H       3.438279     -2.648846      2.953855
  H      -4.055029     -1.501963      3.396121
  H      -2.411085     -1.361870      4.089575
  H      -2.013044      0.646043      2.600668
  H      -3.428842      0.884509      3.617547
  H      -3.869521      1.547777      1.220888
  H      -4.947650      0.259082      1.776286
  H      -2.441034     -0.095279      0.040354
  H      -4.111031     -0.312561     -0.472571
  H      -3.026398     -2.503157     -0.011198
  H      -4.417479     -2.228916      1.050852
  H      -8.779357     -5.259296      4.751680
  H      -7.794926     -6.418215      3.874468
  H      -6.992803     -4.906698      6.425062
  H      -5.834589     -5.777545      5.436086
  H      -6.495698     -7.206551      7.259772
  H      -7.117036     -7.908831      5.758009
  H      -9.403393     -7.030194      6.272255
  H      -8.768233     -6.224133      7.734546
  H      -6.691671     -3.067627      5.211393
  H      -8.367340     -2.923116      4.691462
  H      -7.084886     -0.859152      4.055881
  H      -5.973191     -1.859598      3.096540
  H      -7.642560     -0.857109      1.594646
  H      -8.967622     -1.467477      2.596117
  H      -6.972536     -3.160487      0.994832
  H      -8.697259     -2.961609      0.656036
  H      -8.388751     -5.119058      1.831971
  H      -9.254596     -4.006801      2.870144
  H      -4.456671     -4.754786      7.067935
  H      -4.003414     -6.423729      7.437079
  H      -2.515883     -5.595351      9.307257
  H      -3.001307     -3.937747      8.946086
  H      -4.915017     -6.204656      9.751004
  H      -5.394122     -4.538604      9.406838
  H      -3.971504     -3.731258     11.325503
  H      -5.262889     -4.861264     11.828624
  H      -1.676841     -7.301515      6.646338
  H      -1.152723     -6.166620      7.860680
  H      -0.306586     -5.855953      4.939993
  H       0.652126     -6.775783      6.098104
  H       1.319734     -4.849331      7.281253
  H       1.056101     -4.121135      5.698695
  H      -0.191415     -2.674279      7.126726
  H      -0.670863     -3.975956      8.205040
  H      -2.576738     -3.126862      6.833412
  H      -1.709196     -3.539196      5.353487
  N      -4.538544     -3.147995      5.209221
  N      -4.591334     -1.811864      5.736278
  H      -3.959435     -1.153272      5.237016
  H      -4.335650     -1.813896      6.736451
  H      -5.557550     -1.447082      5.658343
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028783630491
  N      -2.742194     -3.564936      2.524320
  C      -2.042506     -4.505979      1.631194
  C      -2.232809     -5.936486      2.092757
  N      -3.624993     -6.096663      2.545224
  C      -4.582785     -6.023864      1.433340
  C      -5.949093     -5.669393      1.969836
  N      -5.870299     -4.641900      3.020056
  Mo     -4.050135     -4.302023      3.867192
  N      -3.081109     -5.588029      5.072778
  C      -3.068323     -7.008371      4.721322
  C      -3.837994     -7.249321      3.434345
  H      -3.518924     -7.625911      5.519586
  H      -2.032259     -7.372232      4.601689
  H      -4.915242     -7.310077      3.638076
  H      -3.524041     -8.194391      2.955504
  H      -6.544190     -5.315748      1.114091
  H      -6.462007     -6.573263      2.345975
  H      -4.240707     -5.231434      0.756312
  H      -4.609696     -6.970859      0.865155
  H      -0.958340     -4.316412      1.613426
  H      -2.387618     -4.383438      0.588352
  H      -1.575779     -6.135789      2.947240
  H      -1.986288     -6.653500      1.289763
  C      -2.533078     -2.147522      2.089511
  C      -1.043446     -1.867212      1.777052
  C      -0.051005     -2.231814      2.880785
  C       1.399030     -2.100226      2.407820
  C       2.404662     -2.841109      3.267452
  Cl      2.188418     -4.640294      3.130235
  C      -3.022339     -1.195837      3.188104
  C      -3.039973      0.281802      2.790238
  C      -3.898414      0.495292      1.541226
  C      -3.438755     -0.410671      0.398220
  C      -3.395883     -1.881602      0.826268
  C      -7.250394     -4.339158      3.550407
  C      -7.740672     -5.490478      4.469861
  C      -6.898654     -5.747016      5.716236
  C      -7.235516     -7.045275      6.457332
  C      -8.630753     -7.031321      7.056022
  Cl     -8.944301     -8.525644      8.023179
  C      -7.330931     -3.005937      4.314905
  C      -7.007912     -1.789145      3.446371
  C      -7.940118     -1.696665      2.236271
  C      -7.955478     -3.016733      1.461623
  C      -8.274695     -4.188285      2.390364
  C      -2.481678     -5.275710      6.420295
  C      -3.632965     -5.388888      7.446969
  C      -3.333456     -4.991759      8.891804
  C      -4.560251     -5.166208      9.787150
  C      -4.343390     -4.760579     11.233198
  Cl     -3.105745     -5.800342     12.052382
  C      -1.346777     -6.265789      6.779357
  C      -0.065384     -5.949709      6.010843
  C       0.549952     -4.634533      6.529819
  C      -0.526879     -3.724740      7.144231
  C      -1.859052     -3.843791      6.399645
  H      -0.766718     -2.400099      0.853638
  H      -0.936171     -0.801266      1.529411
  H      -0.233143     -3.265247      3.214085
  H      -0.204268     -1.594107      3.766856
  H       1.492381     -2.463132      1.371287
  H       1.698754     -1.037897      2.390686
  H       2.298788     -2.606841      4.334901
  H       3.436305     -2.645673      2.954716
  H      -4.058278     -1.502925      3.400208
  H      -2.414743     -1.365387      4.095166
  H      -2.015948      0.646684      2.611001
  H      -3.432075      0.882146      3.628005
  H      -3.872279      1.551063      1.232629
  H      -4.950320      0.261240      1.785275
  H      -2.444166     -0.089317      0.047867
  H      -4.114271     -0.305736     -0.464791
  H      -3.028586     -2.497060     -0.008427
  H      -4.419897     -2.225677      1.053973
  H      -8.779375     -5.254909      4.752949
  H      -7.800195     -6.418914      3.876413
  H      -6.979708     -4.899481      6.417102
  H      -5.835909     -5.791365      5.430872
  H      -6.505842     -7.198587      7.267838
  H      -7.141716     -7.905391      5.774349
  H      -9.415596     -6.997619      6.291333
  H      -8.765449     -6.186373      7.744122
  H      -6.692860     -3.066639      5.204965
  H      -8.367146     -2.920925      4.681646
  H      -7.079233     -0.860977      4.041585
  H      -5.969405     -1.866899      3.085928
  H      -7.636806     -0.865715      1.580622
  H      -8.963057     -1.470740      2.583823
  H      -6.971378     -3.171393      0.986658
  H      -8.696017     -2.971297      0.648699
  H      -8.388369     -5.126193      1.830202
  H      -9.253642     -4.010448      2.865015
  H      -4.456094     -4.765529      7.064652
  H      -3.995967     -6.431975      7.435938
  H      -2.511152     -5.594757      9.304852
  H      -3.002478     -3.939727      8.940398
  H      -4.907715     -6.211601      9.751570
  H      -5.393133     -4.548227      9.403650
  H      -3.972674     -3.730807     11.319390
  H      -5.259284     -4.864709     11.826126
  H      -1.670368     -7.304160      6.640788
  H      -1.149179     -6.170468      7.857458
  H      -0.302351     -5.850802      4.938096
  H       0.657445     -6.773707      6.092984
  H       1.319153     -4.850988      7.286470
  H       1.061446     -4.119352      5.704436
  H      -0.193205     -2.675440      7.129225
  H      -0.673112     -3.978601      8.205410
  H      -2.577101     -3.129785      6.827840
  H      -1.705539     -3.543565      5.351330
  N      -4.539948     -3.155354      5.211253
  N      -4.593849     -1.819523      5.740570
  H      -3.946593     -1.165368      5.255755
  H      -4.360674     -1.825144      6.746009
  H      -5.555250     -1.447022      5.640991
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028784429482
  N      -2.742429     -3.565252      2.524889
  C      -2.042767     -4.505708      1.631139
  C      -2.232273     -5.936396      2.092301
  N      -3.624352     -6.097495      2.544883
  C      -4.582367     -6.025308      1.433146
  C      -5.948765     -5.671619      1.969781
  N      -5.870313     -4.643427      3.019315
  Mo     -4.050524     -4.303267      3.867052
  N      -3.080850     -5.589051      5.072390
  C      -3.067053     -7.009244      4.720747
  C      -3.836484     -7.250458      3.433723
  H      -3.517328     -7.627265      5.518850
  H      -2.030750     -7.372408      4.601182
  H      -4.913706     -7.312272      3.637336
  H      -3.521668     -8.195149      2.954662
  H      -6.544263     -5.318837      1.113975
  H      -6.461016     -6.575621      2.346589
  H      -4.240819     -5.232811      0.755908
  H      -4.608885     -6.972390      0.865066
  H      -0.958712     -4.315678      1.612910
  H      -2.388384     -4.382993      0.588465
  H      -1.575025     -6.135758      2.946607
  H      -1.985461     -6.652989      1.289012
  C      -2.533402     -2.147480      2.090990
  C      -1.043911     -1.866835      1.777903
  C      -0.050865     -2.231447      2.880992
  C       1.398920     -2.099552      2.407303
  C       2.405303     -2.839733      3.266702
  Cl      2.190134     -4.639103      3.129991
  C      -3.021906     -1.196384      3.190422
  C      -3.039266      0.281521      2.793476
  C      -3.898302      0.496027      1.545034
  C      -3.439547     -0.409380      0.401196
  C      -3.396761     -1.880584      0.828333
  C      -7.250532     -4.339935      3.548829
  C      -7.741423     -5.490117      4.469349
  C      -6.899077     -5.746461      5.715502
  C      -7.238953     -7.042183      6.459662
  C      -8.633102     -7.022459      7.060713
  Cl     -8.949759     -8.513616      8.031701
  C      -7.330956     -3.005953      4.312054
  C      -7.007059     -1.790197      3.442538
  C      -7.939098     -1.698425      2.232220
  C      -7.954933     -3.019157      1.458686
  C      -8.274497     -4.189878      2.388351
  C      -2.481357     -5.276351      6.419834
  C      -3.632220     -5.390891      7.446907
  C      -3.332776     -4.993177      8.891569
  C      -4.559219     -5.168495      9.787206
  C      -4.342381     -4.762728     11.233208
  Cl     -3.103800     -5.801581     12.052102
  C      -1.345372     -6.265427      6.778385
  C      -0.064632     -5.948294      6.009294
  C       0.549884     -4.632820      6.528362
  C      -0.527492     -3.724119      7.143421
  C      -1.859930     -3.843906      6.399328
  H      -0.767528     -2.399167      0.854072
  H      -0.937023     -0.800761      1.530673
  H      -0.232611     -3.264956      3.214307
  H      -0.203881     -1.593905      3.767225
  H       1.491884     -2.462716      1.370828
  H       1.698232     -1.037112      2.389634
  H       2.299882     -2.605280      4.334142
  H       3.436691     -2.643797      2.953412
  H      -4.057834     -1.503110      3.403044
  H      -2.413872     -1.366655      4.097096
  H      -2.015226      0.646210      2.613940
  H      -3.430712      0.881450      3.631839
  H      -3.872060      1.551991      1.237082
  H      -4.950150      0.262184      1.789489
  H      -2.445095     -0.088077      0.050425
  H      -4.115507     -0.303783     -0.461392
  H      -3.030003     -2.495608     -0.006942
  H      -4.420707     -2.224634      1.056297
  H      -8.779776     -5.253342      4.752745
  H      -7.802196     -6.419037      3.876752
  H      -6.976975     -4.897166      6.414602
  H      -5.836694     -5.794411      5.429343
  H      -6.508405     -7.196385      7.269210
  H      -7.149166     -7.903903      5.778166
  H      -9.419182     -6.987966      6.297323
  H      -8.763908     -6.175546      7.747158
  H      -6.693459     -3.066002      5.202561
  H      -8.367323     -2.920159      4.678194
  H      -7.078079     -0.861378      4.036807
  H      -5.968592     -1.868806      3.082350
  H      -7.635364     -0.868145      1.575907
  H      -8.961983     -1.471764      2.579468
  H      -6.970871     -3.174527      0.983852
  H      -8.695411     -2.974136      0.645685
  H      -8.388210     -5.128261      1.828959
  H      -9.253543     -4.011523      2.862610
  H      -4.456285     -4.768699      7.064616
  H      -3.993906     -6.434438      7.436127
  H      -2.509834     -5.595327      9.304623
  H      -3.002584     -3.940878      8.939935
  H      -4.905964     -6.214132      9.751687
  H      -5.392671     -4.551179      9.403843
  H      -3.972431     -3.732671     11.319371
  H      -5.258081     -4.867555     11.826319
  H      -1.668119     -7.304075      6.640020
  H      -1.147273     -6.169975      7.856391
  H      -0.302196     -5.849271      4.936679
  H       0.658868     -6.771764      6.090873
  H       1.319561     -4.848844      7.284651
  H       1.060615     -4.117019      5.702886
  H      -0.194593     -2.674563      7.128728
  H      -0.673157     -3.978508      8.204550
  H      -2.578288     -3.130526      6.827939
  H      -1.707153     -3.543353      5.351005
  N      -4.541208     -3.157081      5.211223
  N      -4.595790     -1.821807      5.741883
  H      -3.944691     -1.168271      5.261443
  H      -4.369001     -1.828874      6.748752
  H      -5.555803     -1.447114      5.636607
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028785676462
  N      -2.742084     -3.565364      2.525361
  C      -2.042309     -4.505877      1.631758
  C      -2.231796     -5.936521      2.092934
  N      -3.623892     -6.097665      2.545538
  C      -4.581954     -6.025698      1.433828
  C      -5.948357     -5.671925      1.970316
  N      -5.870000     -4.643459      3.019620
  Mo     -4.050371     -4.303387      3.867296
  N      -3.080415     -5.588977      5.072786
  C      -3.066566     -7.009161      4.721424
  C      -3.835841     -7.250601      3.434367
  H      -3.516968     -7.627120      5.519531
  H      -2.030268     -7.372403      4.602134
  H      -4.913083     -7.312895      3.637771
  H      -3.520583     -8.195210      2.955400
  H      -6.543776     -5.319287      1.114399
  H      -6.460639     -6.575818      2.347346
  H      -4.240314     -5.233534      0.756238
  H      -4.608636     -6.972969      0.866042
  H      -0.958278     -4.315727      1.613516
  H      -2.387888     -4.383328      0.589044
  H      -1.574536     -6.136154      2.947169
  H      -1.985038     -6.653016      1.289531
  C      -2.533489     -2.147676      2.090920
  C      -1.044162     -1.866885      1.777079
  C      -0.050669     -2.230454      2.880046
  C       1.398960     -2.099500      2.405539
  C       2.405481     -2.839573      3.264852
  Cl      2.189533     -4.638959      3.129380
  C      -3.021579     -1.196175      3.190188
  C      -3.039239      0.281588      2.792661
  C      -3.898868      0.495554      1.544538
  C      -3.440592     -0.410271      0.400833
  C      -3.397459     -1.881293      0.828563
  C      -7.250300     -4.339444      3.548606
  C      -7.741705     -5.489152      4.469420
  C      -6.899621     -5.745326      5.715765
  C      -7.239734     -7.040934      6.460040
  C      -8.633443     -7.020384      7.062058
  Cl     -8.950337     -8.511287      8.033319
  C      -7.330595     -3.005233      4.311453
  C      -7.006120     -1.789856      3.441711
  C      -7.937850     -1.698182      2.231112
  C      -7.953868     -3.019105      1.457905
  C      -8.273914     -4.189496      2.387812
  C      -2.481453     -5.276216      6.420413
  C      -3.632319     -5.392248      7.447356
  C      -3.333248     -4.995553      8.892336
  C      -4.560005     -5.171492      9.787432
  C      -4.343576     -4.767456     11.233960
  Cl     -3.105587     -5.807604     12.052079
  C      -1.344630     -6.264455      6.778599
  C      -0.064365     -5.946541      6.009091
  C       0.549262     -4.630391      6.527576
  C      -0.528380     -3.723117      7.144171
  C      -1.861285     -3.843187      6.400902
  H      -0.767977     -2.399651      0.853435
  H      -0.937666     -0.800943      1.529160
  H      -0.232498     -3.263547      3.214657
  H      -0.203270     -1.591916      3.765634
  H       1.491152     -2.463356      1.369241
  H       1.698752     -1.037209      2.386957
  H       2.300884     -2.604442      4.332216
  H       3.436771     -2.644254      2.950824
  H      -4.057391     -1.502847      3.403511
  H      -2.413044     -1.365936      4.096636
  H      -2.015289      0.646219      2.612492
  H      -3.430250      0.881835      3.630989
  H      -3.872872      1.551418      1.236195
  H      -4.950600      0.261782      1.789558
  H      -2.446332     -0.089046      0.049445
  H      -4.116918     -0.305114     -0.461525
  H      -3.031133     -2.496618     -0.006693
  H      -4.421257     -2.225340      1.057180
  H      -8.780022     -5.251944      4.752613
  H      -7.802858     -6.418318      3.877224
  H      -6.977684     -4.895900      6.414690
  H      -5.837154     -5.793397      5.429915
  H      -6.508715     -7.195750      7.269046
  H      -7.150925     -7.902578      5.778315
  H      -9.420070     -6.985452      6.299244
  H      -8.763194     -6.173329      7.748535
  H      -6.693447     -3.065058      5.202223
  H      -8.367062     -2.919078      4.677250
  H      -7.077137     -0.860822      4.035653
  H      -5.967612     -1.868829      3.081816
  H      -7.633738     -0.868117      1.574692
  H      -8.960761     -1.471145      2.578057
  H      -6.969701     -3.174881      0.983394
  H      -8.694072     -2.974095      0.644657
  H      -8.387700     -5.128024      1.828656
  H      -9.253062     -4.010812      2.861746
  H      -4.456653     -4.770231      7.065286
  H      -3.993458     -6.435969      7.435813
  H      -2.510448     -5.598041      9.305226
  H      -3.002891     -3.943349      8.941759
  H      -4.907081     -6.216981      9.750600
  H      -5.393175     -4.553568      9.404420
  H      -3.973406     -3.737586     11.321499
  H      -5.259524     -4.872717     11.826619
  H      -1.666691     -7.303342      6.640379
  H      -1.146136     -6.168931      7.856528
  H      -0.302203     -5.848046      4.936487
  H       0.659769     -6.769441      6.090812
  H       1.320335     -4.845440      7.282715
  H       1.058085     -4.113774      5.701430
  H      -0.196196     -2.673316      7.130276
  H      -0.673198     -3.978622      8.205155
  H      -2.579868     -3.130974      6.831055
  H      -1.709686     -3.541353      5.352794
  N      -4.541126     -3.156829      5.211223
  N      -4.594732     -1.821704      5.742137
  H      -3.943000     -1.168475      5.262133
  H      -4.368971     -1.829217      6.749233
  H      -5.554269     -1.445823      5.636225
115
Coordinates from ORCA-job /scratch/magstr/orcajob__5668105-34S0/orca E -7216.028786195993
  N      -2.741699     -3.565335      2.525819
  C      -2.041660     -4.506025      1.632586
  C      -2.231268     -5.936618      2.093823
  N      -3.623413     -6.097689      2.546332
  C      -4.581397     -6.025904      1.434530
  C      -5.947855     -5.671949      1.970758
  N      -5.869651     -4.643303      3.019948
  Mo     -4.050272     -4.303189      3.867534
  N      -3.079968     -5.588568      5.073269
  C      -3.066287     -7.008829      4.722373
  C      -3.835335     -7.250556      3.435216
  H      -3.516916     -7.626559      5.520543
  H      -2.030035     -7.372328      4.603416
  H      -4.912606     -7.313222      3.638354
  H      -3.519693     -8.195130      2.956412
  H      -6.543104     -5.319376      1.114702
  H      -6.460246     -6.575728      2.347880
  H      -4.239560     -5.234088      0.756638
  H      -4.608209     -6.973360      0.867042
  H      -0.957633     -4.315825      1.614561
  H      -2.386987     -4.383707      0.589756
  H      -1.574082     -6.136502      2.948048
  H      -1.984565     -6.653085      1.290372
  C      -2.533534     -2.147789      2.090664
  C      -1.044326     -1.866887      1.776322
  C      -0.050577     -2.229620      2.879337
  C       1.398976     -2.099759      2.404220
  C       2.405404     -2.840227      3.263271
  Cl      2.188297     -4.639523      3.128358
  C      -3.021398     -1.195830      3.189627
  C      -3.039444      0.281749      2.791388
  C      -3.899453      0.494996      1.543413
  C      -3.441339     -0.411271      0.400005
  C      -3.397895     -1.882077      0.828427
  C      -7.250061     -4.338954      3.548527
  C      -7.741794     -5.488545      4.469309
  C      -6.899889     -5.744832      5.715748
  C      -7.240165     -7.040510      6.459839
  C      -8.633255     -7.019089      7.063257
  Cl     -8.950326     -8.509934      8.034531
  C      -7.330417     -3.004685      4.311282
  C      -7.005646     -1.789398      3.441562
  C      -7.937004     -1.697736      2.230653
  C      -7.952921     -3.018719      1.457555
  C      -8.273350     -4.188982      2.387474
  C      -2.481648     -5.275745      6.421090
  C      -3.632634     -5.392964      7.447775
  C      -3.333813     -4.997834      8.893196
  C      -4.561016     -5.173971      9.787659
  C      -4.344781     -4.772299     11.234857
  Cl     -3.107986     -5.814736     12.051861
  C      -1.344136     -6.263231      6.779087
  C      -0.064351     -5.944903      6.008953
  C       0.548517     -4.627765      6.526060
  C      -0.529087     -3.721792      7.144454
  C      -1.862678     -3.842159      6.402472
  H      -0.768221     -2.400049      0.852882
  H      -0.938108     -0.801055      1.527809
  H      -0.232726     -3.262282      3.215161
  H      -0.202760     -1.590096      3.764288
  H       1.490440     -2.463984      1.367988
  H       1.699489     -1.037682      2.385119
  H       2.301533     -2.604788      4.330633
  H       3.436669     -2.645632      2.948697
  H      -4.057054     -1.502524      3.403616
  H      -2.412401     -1.364941      4.095905
  H      -2.015597      0.646444      2.610748
  H      -3.430269      0.882322      3.629560
  H      -3.873740      1.550734      1.234609
  H      -4.951089      0.261187      1.788813
  H      -2.447205     -0.090085      0.048214
  H      -4.117856     -0.306627     -0.462268
  H      -3.031799     -2.497760     -0.006664
  H      -4.421584     -2.226136      1.057516
  H      -8.780111     -5.251175      4.752387
  H      -7.803132     -6.417749      3.877191
  H      -6.978142     -4.895479      6.414744
  H      -5.837364     -5.792863      5.430111
  H      -6.508462     -7.196256      7.268046
  H      -7.152655     -7.901880      5.777599
  H      -9.420651     -6.983379      6.301269
  H      -8.761587     -6.172046      7.750018
  H      -6.693562     -3.064306      5.202277
  H      -8.366992     -2.918447      4.676775
  H      -7.076900     -0.860312      4.035405
  H      -5.967039     -1.868387      3.081970
  H      -7.632610     -0.867734      1.574277
  H      -8.959992     -1.470557      2.577276
  H      -6.968597     -3.174668      0.983412
  H      -8.692811     -2.973700      0.644025
  H      -8.387118     -5.127550      1.828382
  H      -9.252601     -4.010161      2.861146
  H      -4.456953     -4.770675      7.066077
  H      -3.993693     -6.436694      7.435224
  H      -2.511510     -5.601242      9.305755
  H      -3.002756     -3.945909      8.943990
  H      -4.909050     -6.219087      9.749143
  H      -5.393513     -4.554787      9.405214
  H      -3.973812     -3.742865     11.324155
  H      -5.261047     -4.877685     11.827005
  H      -1.665691     -7.302351      6.641302
  H      -1.145187     -6.167374      7.856897
  H      -0.302500     -5.847533      4.936328
  H       0.660368     -6.767231      6.091229
  H       1.321464     -4.841417      7.279670
  H       1.054883     -4.110540      5.698779
  H      -0.197569     -2.671768      7.131125
  H      -0.672756     -3.978273      8.205371
  H      -2.581328     -3.131158      6.834549
  H      -1.712638     -3.538903      5.354557
  N      -4.541307     -3.156400      5.211149
  N      -4.593144     -1.821338      5.742196
  H      -3.939271     -1.169230      5.263581
  H      -4.369735     -1.829484      6.749811
  H      -5.551599     -1.443180      5.634313
