113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.811063578481
  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      -4.673388     -1.727322      5.859559
  H      -5.305404     -1.053849      5.412719
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.840782601706
  N      -2.618776     -3.618439      2.689882
  C      -1.946417     -4.607445      1.851161
  C      -2.285628     -6.023364      2.284340
  N      -3.704891     -6.079343      2.661438
  C      -4.581797     -5.957199      1.493475
  C      -5.969246     -5.528723      1.937364
  N      -5.914298     -4.517703      2.994374
  Mo     -4.072572     -4.407440      3.900493
  N      -3.196689     -5.689455      5.211465
  C      -3.308178     -7.092922      4.841662
  C      -4.007203     -7.251420      3.490913
  H      -3.878109     -7.673366      5.590518
  H      -2.317521     -7.575526      4.776308
  H      -5.093431     -7.286378      3.635467
  H      -3.692031     -8.187528      2.999982
  H      -6.478655     -5.150015      1.035598
  H      -6.543772     -6.418494      2.258051
  H      -4.166525     -5.169798      0.854089
  H      -4.626135     -6.895272      0.915152
  H      -0.848296     -4.512904      1.908520
  H      -2.204468     -4.476241      0.784346
  H      -1.697351     -6.264854      3.174406
  H      -2.045710     -6.750826      1.491118
  C      -2.461603     -2.260551      2.128361
  C      -1.003240     -1.970649      1.693624
  C       0.058309     -2.094323      2.790115
  C       1.455664     -1.830419      2.221552
  C       2.575490     -2.071370      3.221091
  Cl      2.797997     -3.832629      3.542616
  C      -2.924963     -1.213235      3.155623
  C      -3.013760      0.216405      2.624476
  C      -3.978504      0.283076      1.440629
  C      -3.544088     -0.694100      0.349810
  C      -3.402583     -2.118139      0.890413
  C      -7.275773     -4.219352      3.475047
  C      -7.824219     -5.349726      4.416689
  C      -6.961874     -5.635596      5.647613
  C      -7.149443     -7.041955      6.224639
  C      -8.540674     -7.225663      6.810864
  Cl     -8.707157     -8.852416      7.565167
  C      -7.349152     -2.890165      4.256165
  C      -6.973791     -1.693167      3.377621
  C      -7.946079     -1.569268      2.204265
  C      -7.953359     -2.873261      1.402771
  C      -8.294441     -4.056710      2.313854
  C      -2.549459     -5.430581      6.510464
  C      -3.659294     -5.497690      7.600227
  C      -3.288295     -5.048012      9.012087
  C      -4.501475     -5.118294      9.943694
  C      -4.188976     -4.676327     11.364896
  Cl     -3.044864     -5.809902     12.178549
  C      -1.435524     -6.447910      6.859681
  C      -0.190466     -6.211256      6.003481
  C       0.494672     -4.891465      6.409289
  C      -0.500255     -3.938506      7.088749
  C      -1.891656     -4.014970      6.457484
  H      -0.734841     -2.637371      0.862472
  H      -0.970152     -0.951871      1.292538
  H       0.024328     -3.096396      3.238917
  H      -0.138623     -1.368804      3.590551
  H       1.625332     -2.461902      1.338522
  H       1.522125     -0.781478      1.895447
  H       2.362970     -1.606052      4.189351
  H       3.537897     -1.715069      2.841650
  H      -3.928742     -1.523973      3.448658
  H      -2.270294     -1.256040      4.034606
  H      -2.024437      0.585552      2.320291
  H      -3.367789      0.873868      3.430725
  H      -4.018395      1.303656      1.036492
  H      -4.990893      0.016835      1.782813
  H      -2.590450     -0.360509     -0.082937
  H      -4.281243     -0.697867     -0.465456
  H      -3.046501     -2.764154      0.075360
  H      -4.389043     -2.492933      1.205444
  H      -8.831270     -5.052050      4.732163
  H      -7.930599     -6.270536      3.824466
  H      -7.184469     -4.903492      6.435575
  H      -5.901380     -5.507243      5.360177
  H      -6.409255     -7.213669      7.017254
  H      -6.985382     -7.798039      5.443837
  H      -9.319444     -7.162869      6.045067
  H      -8.739443     -6.496486      7.603371
  H      -6.702729     -2.957829      5.131299
  H      -8.381096     -2.768644      4.612339
  H      -6.976543     -0.765128      3.968486
  H      -5.961837     -1.858756      2.981912
  H      -7.660833     -0.728137      1.557555
  H      -8.959113     -1.369160      2.584297
  H      -6.959345     -3.022208      0.956007
  H      -8.683448     -2.814569      0.583988
  H      -8.384564     -4.981703      1.730184
  H      -9.277837     -3.877060      2.769051
  H      -4.503085     -4.890671      7.240684
  H      -4.007580     -6.540622      7.650110
  H      -2.499481     -5.690556      9.422081
  H      -2.907678     -4.017535      9.000748
  H      -4.895765     -6.143914      9.962192
  H      -5.297987     -4.460026      9.564399
  H      -3.706628     -3.693313     11.383492
  H      -5.088502     -4.660368     11.987660
  H      -1.797474     -7.478098      6.763872
  H      -1.165834     -6.316564      7.913155
  H      -0.487024     -6.156622      4.946483
  H       0.507790     -7.052318      6.101959
  H       1.327670     -5.093478      7.095586
  H       0.920372     -4.413178      5.518288
  H      -0.131732     -2.906658      7.014485
  H      -0.569756     -4.174023      8.159006
  H      -2.535675     -3.291597      6.970695
  H      -1.822539     -3.730666      5.398535
  N      -4.400982     -2.829179      5.183978
  N      -4.570907     -1.903601      5.952227
  H      -5.213550     -1.183846      5.560415
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.851425835807
  N      -2.604161     -3.610430      2.693535
  C      -1.915404     -4.604855      1.831255
  C      -2.233070     -6.031041      2.258543
  N      -3.677160     -6.091383      2.656313
  C      -4.579336     -5.970023      1.473632
  C      -5.961547     -5.539722      1.940515
  N      -5.893791     -4.512167      3.018755
  Mo     -4.050036     -4.378319      3.927987
  N      -3.171426     -5.684765      5.211747
  C      -3.264912     -7.115885      4.847113
  C      -3.972577     -7.291173      3.498937
  H      -3.822447     -7.697497      5.602817
  H      -2.265125     -7.579918      4.788570
  H      -5.061585     -7.337727      3.650557
  H      -3.654015     -8.222372      3.001524
  H      -6.481678     -5.157444      1.047258
  H      -6.537691     -6.424115      2.269854
  H      -4.168628     -5.180775      0.827850
  H      -4.624666     -6.907514      0.895238
  H      -0.818072     -4.495667      1.877692
  H      -2.186944     -4.462044      0.770098
  H      -1.632739     -6.276696      3.143923
  H      -1.998362     -6.755923      1.461652
  C      -2.456351     -2.235768      2.116849
  C      -0.997974     -1.960009      1.676891
  C       0.073250     -2.080302      2.768976
  C       1.468813     -1.827735      2.187767
  C       2.602003     -2.064061      3.173610
  Cl      2.827480     -3.829271      3.510383
  C      -2.911361     -1.172725      3.138835
  C      -3.006606      0.251129      2.590966
  C      -3.985479      0.301166      1.413871
  C      -3.559411     -0.688729      0.327516
  C      -3.409648     -2.108429      0.882842
  C      -7.283016     -4.217943      3.496848
  C      -7.852979     -5.345330      4.435544
  C      -7.061618     -5.655360      5.713076
  C      -7.294551     -7.061656      6.278301
  C      -8.716411     -7.236036      6.790110
  Cl     -8.938908     -8.865768      7.533004
  C      -7.376967     -2.880294      4.270269
  C      -6.996118     -1.676420      3.392829
  C      -7.947099     -1.571562      2.195628
  C      -7.926921     -2.882925      1.396597
  C      -8.275375     -4.067542      2.310061
  C      -2.517792     -5.417586      6.526239
  C      -3.633613     -5.497138      7.608320
  C      -3.268349     -5.060848      9.025262
  C      -4.488741     -5.141928      9.947690
  C      -4.196939     -4.716442     11.378769
  Cl     -3.058095     -5.857331     12.202103
  C      -1.400296     -6.438238      6.851268
  C      -0.156905     -6.182801      5.992471
  C       0.526418     -4.862515      6.422594
  C      -0.469237     -3.922877      7.128899
  C      -1.861828     -3.989401      6.497701
  H      -0.735119     -2.636613      0.846051
  H      -0.966494     -0.941714      1.262993
  H       0.040845     -3.083862      3.231859
  H      -0.115131     -1.345329      3.570284
  H       1.628970     -2.468923      1.304410
  H       1.536862     -0.777136      1.850190
  H       2.405908     -1.588540      4.144842
  H       3.563514     -1.712817      2.778862
  H      -3.918268     -1.470442      3.448106
  H      -2.249426     -1.208752      4.018336
  H      -2.016492      0.621564      2.272094
  H      -3.352549      0.918790      3.397567
  H      -4.034304      1.320386      0.997579
  H      -4.999959      0.034009      1.773296
  H      -2.607640     -0.354706     -0.120645
  H      -4.305084     -0.705919     -0.484498
  H      -3.058389     -2.768356      0.071026
  H      -4.398022     -2.480821      1.208805
  H      -8.871028     -5.032413      4.712303
  H      -7.947179     -6.269085      3.835968
  H      -7.313483     -4.917689      6.493809
  H      -5.987399     -5.550459      5.495400
  H      -6.595912     -7.242820      7.113242
  H      -7.094720     -7.821365      5.502648
  H      -9.458002     -7.164532      5.983734
  H      -8.952304     -6.503522      7.574701
  H      -6.747589     -2.936882      5.164774
  H      -8.420516     -2.770071      4.606648
  H      -7.020510     -0.743274      3.983277
  H      -5.970030     -1.823016      3.012970
  H      -7.659556     -0.724749      1.550361
  H      -8.974339     -1.382094      2.555914
  H      -6.919036     -3.024848      0.964694
  H      -8.643438     -2.835271      0.560912
  H      -8.349158     -5.001051      1.730576
  H      -9.271195     -3.892618      2.748450
  H      -4.479634     -4.885409      7.249815
  H      -3.985062     -6.545148      7.646801
  H      -2.477080     -5.708265      9.435287
  H      -2.885294     -4.025469      9.026635
  H      -4.885161     -6.172503      9.950132
  H      -5.286428     -4.477405      9.565589
  H      -3.716483     -3.728733     11.416938
  H      -5.107093     -4.708192     11.991759
  H      -1.763537     -7.470935      6.741705
  H      -1.130275     -6.321976      7.910767
  H      -0.459461     -6.112209      4.932345
  H       0.546674     -7.025331      6.070977
  H       1.366160     -5.076758      7.102592
  H       0.949209     -4.360950      5.535360
  H      -0.104094     -2.884603      7.075920
  H      -0.535780     -4.179366      8.199074
  H      -2.516515     -3.275100      7.019140
  H      -1.783478     -3.676532      5.446883
  N      -4.359529     -2.878756      5.186451
  N      -4.491263     -1.994712      5.962293
  H      -5.137930     -1.238274      5.618789
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.863089063394
  N      -2.615880     -3.630645      2.677519
  C      -1.910736     -4.628333      1.827757
  C      -2.229999     -6.051961      2.252022
  N      -3.680368     -6.106657      2.637816
  C      -4.583625     -5.978240      1.455029
  C      -5.957863     -5.547812      1.933486
  N      -5.876058     -4.519001      3.014107
  Mo     -4.048816     -4.372485      3.915973
  N      -3.190015     -5.689142      5.179701
  C      -3.281914     -7.123357      4.824941
  C      -3.989624     -7.302047      3.482761
  H      -3.840044     -7.692529      5.588329
  H      -2.279927     -7.579805      4.778058
  H      -5.080433     -7.337755      3.626386
  H      -3.675487     -8.232755      2.984039
  H      -6.485978     -5.157551      1.050996
  H      -6.536830     -6.424438      2.272853
  H      -4.165353     -5.193555      0.808796
  H      -4.630335     -6.916871      0.880443
  H      -0.816493     -4.507480      1.883599
  H      -2.178193     -4.479996      0.767992
  H      -1.642161     -6.306765      3.143297
  H      -1.997620     -6.778737      1.457722
  C      -2.488080     -2.249278      2.093651
  C      -1.024795     -1.969100      1.680952
  C       0.030588     -2.089200      2.786912
  C       1.433912     -1.829454      2.230441
  C       2.555584     -2.070970      3.225680
  Cl      2.779383     -3.842102      3.555716
  C      -2.966069     -1.191725      3.110376
  C      -3.057527      0.228614      2.549291
  C      -4.010956      0.270889      1.350041
  C      -3.565383     -0.727196      0.277992
  C      -3.420643     -2.143812      0.845006
  C      -7.251565     -4.200995      3.528985
  C      -7.786724     -5.344538      4.446476
  C      -6.943323     -5.687078      5.678879
  C      -7.156665     -7.108595      6.212827
  C      -8.555654     -7.302332      6.776148
  Cl     -8.751030     -8.956509      7.477111
  C      -7.273414     -2.881506      4.336987
  C      -6.895555     -1.661688      3.484479
  C      -7.877159     -1.503007      2.317226
  C      -7.925152     -2.793527      1.485385
  C      -8.273433     -3.995526      2.376295
  C      -2.559044     -5.405270      6.510931
  C      -3.695753     -5.464712      7.569059
  C      -3.333078     -5.024274      8.986725
  C      -4.552600     -5.072977      9.911425
  C      -4.258916     -4.640071     11.338279
  Cl     -3.138294     -5.791854     12.178191
  C      -1.458998     -6.436552      6.851578
  C      -0.199215     -6.196675      6.012823
  C       0.486294     -4.876440      6.443247
  C      -0.511526     -3.925372      7.131622
  C      -1.894388     -3.982207      6.478199
  H      -0.745384     -2.637066      0.848784
  H      -0.995108     -0.949583      1.267285
  H      -0.003025     -3.094339      3.247090
  H      -0.173199     -1.362869      3.593140
  H       1.609106     -2.460859      1.342188
  H       1.506249     -0.776283      1.899777
  H       2.351486     -1.602670      4.199079
  H       3.522007     -1.716903      2.845843
  H      -3.980544     -1.485785      3.411158
  H      -2.323360     -1.223762      4.004914
  H      -2.061854      0.601619      2.249392
  H      -3.416894      0.900663      3.346349
  H      -4.056332      1.287726      0.927502
  H      -5.031875      0.007519      1.690897
  H      -2.606614     -0.393422     -0.156715
  H      -4.293654     -0.752490     -0.549628
  H      -3.051990     -2.811898      0.047477
  H      -4.414004     -2.518490      1.153826
  H      -8.793630     -5.032753      4.765911
  H      -7.911103     -6.252564      3.826882
  H      -7.149691     -4.965335      6.488722
  H      -5.873998     -5.584448      5.425393
  H      -6.424590     -7.315920      7.010704
  H      -6.986908     -7.844795      5.407218
  H      -9.331854     -7.205250      6.005310
  H      -8.761087     -6.593986      7.591341
  H      -6.619744     -2.976662      5.214482
  H      -8.301686     -2.757041      4.713602
  H      -6.879032     -0.746781      4.102592
  H      -5.882946     -1.811681      3.072145
  H      -7.589664     -0.645578      1.685709
  H      -8.887343     -1.294122      2.714634
  H      -6.938404     -2.950448      1.010932
  H      -8.667001     -2.703481      0.675701
  H      -8.396284     -4.910992      1.778459
  H      -9.249198     -3.809288      2.855183
  H      -4.526463     -4.840294      7.196200
  H      -4.070537     -6.505506      7.607240
  H      -2.552090     -5.679310      9.405980
  H      -2.929867     -3.996184      8.980259
  H      -4.971377     -6.094207      9.924027
  H      -5.339514     -4.398381      9.522561
  H      -3.763648     -3.659208     11.371023
  H      -5.169881     -4.610114     11.949471
  H      -1.832903     -7.465491      6.748002
  H      -1.209457     -6.315699      7.916556
  H      -0.483360     -6.134572      4.946647
  H       0.496627     -7.044129      6.105557
  H       1.316907     -5.092028      7.134122
  H       0.925574     -4.382183      5.559670
  H      -0.138502     -2.889590      7.081401
  H      -0.596547     -4.172793      8.203081
  H      -2.557937     -3.256744      6.970672
  H      -1.788990     -3.672512      5.427852
  N      -4.353624     -2.948963      5.126688
  N      -4.464335     -2.070926      5.926267
  H      -5.092219     -1.279893      5.625132
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.868159001770
  N      -2.630730     -3.628912      2.696226
  C      -1.919855     -4.618860      1.856044
  C      -2.240530     -6.038578      2.270164
  N      -3.682055     -6.093934      2.643912
  C      -4.578663     -5.954858      1.471804
  C      -5.944075     -5.531495      1.959948
  N      -5.857737     -4.518255      3.041178
  Mo     -4.047505     -4.348936      3.934745
  N      -3.197291     -5.681737      5.163895
  C      -3.290241     -7.106726      4.812289
  C      -3.998401     -7.279508      3.478697
  H      -3.842959     -7.667943      5.585155
  H      -2.285714     -7.554371      4.767540
  H      -5.088056     -7.306762      3.615005
  H      -3.686942     -8.207727      2.973925
  H      -6.484765     -5.124172      1.092188
  H      -6.524074     -6.405307      2.301149
  H      -4.154086     -5.172045      0.830217
  H      -4.625375     -6.892488      0.895323
  H      -0.828620     -4.485860      1.920453
  H      -2.185897     -4.458587      0.798510
  H      -1.664065     -6.307231      3.162679
  H      -2.011214     -6.761602      1.471845
  C      -2.514745     -2.242785      2.116796
  C      -1.050568     -1.971119      1.703319
  C       0.010865     -2.108754      2.797390
  C       1.409293     -1.847371      2.233863
  C       2.540794     -2.112945      3.207958
  Cl      2.757120     -3.893151      3.502411
  C      -2.976161     -1.193477      3.143767
  C      -3.057601      0.227290      2.579739
  C      -4.010840      0.280613      1.382631
  C      -3.580437     -0.721481      0.309715
  C      -3.446616     -2.140115      0.874350
  C      -7.243550     -4.202658      3.537932
  C      -7.763177     -5.364076      4.421230
  C      -6.938552     -5.665570      5.670490
  C      -7.099149     -7.095671      6.196831
  C      -8.497914     -7.360145      6.727314
  Cl     -8.630236     -9.026446      7.414866
  C      -7.320145     -2.887552      4.340991
  C      -6.959635     -1.655170      3.508939
  C      -7.894695     -1.522237      2.304012
  C      -7.879930     -2.811495      1.475280
  C      -8.225506     -4.020166      2.351439
  C      -2.570913     -5.394762      6.502062
  C      -3.714281     -5.421858      7.550594
  C      -3.338725     -4.984618      8.965978
  C      -4.550532     -4.989309      9.899575
  C      -4.236751     -4.553509     11.318734
  Cl     -3.140957     -5.729028     12.160663
  C      -1.499280     -6.452091      6.847651
  C      -0.232668     -6.249975      6.013708
  C       0.480454     -4.942914      6.429760
  C      -0.493390     -3.966617      7.110841
  C      -1.875673     -3.993480      6.455009
  H      -0.779987     -2.625095      0.859345
  H      -1.018404     -0.949436      1.297354
  H      -0.021360     -3.116262      3.246710
  H      -0.183191     -1.398082      3.617624
  H       1.572523     -2.459042      1.331120
  H       1.486446     -0.791153      1.919294
  H       2.356603     -1.663602      4.192640
  H       3.504341     -1.759948      2.823612
  H      -3.990174     -1.471042      3.458649
  H      -2.334185     -1.234613      4.036050
  H      -2.060531      0.590880      2.279005
  H      -3.403409      0.903277      3.377358
  H      -4.050609      1.297041      0.962705
  H      -5.031075      0.030941      1.724585
  H      -2.621257     -0.397888     -0.128141
  H      -4.307543     -0.738598     -0.517285
  H      -3.085337     -2.813233      0.080103
  H      -4.441582     -2.507525      1.182007
  H      -8.792452     -5.096422      4.706888
  H      -7.839142     -6.273999      3.800404
  H      -7.182994     -4.950855      6.473963
  H      -5.865137     -5.519940      5.446323
  H      -6.375585     -7.273636      7.006529
  H      -6.875046     -7.817826      5.393757
  H      -9.262023     -7.294451      5.943093
  H      -8.756110     -6.667998      7.539648
  H      -6.708624     -2.965069      5.244338
  H      -8.363869     -2.797408      4.682555
  H      -6.996776     -0.744581      4.129604
  H      -5.929092     -1.760342      3.138340
  H      -7.610276     -0.656702      1.684997
  H      -8.923291     -1.339494      2.661676
  H      -6.876696     -2.944047      1.032234
  H      -8.592979     -2.740589      0.640055
  H      -8.307935     -4.938640      1.753302
  H      -9.220589     -3.862007      2.798685
  H      -4.523766     -4.776003      7.174549
  H      -4.121944     -6.448137      7.590889
  H      -2.573372     -5.654439      9.386910
  H      -2.905242     -3.971187      8.950634
  H      -5.003465     -5.993936      9.924754
  H      -5.320421     -4.297047      9.511921
  H      -3.715754     -3.587300     11.342971
  H      -5.140585     -4.492826     11.935853
  H      -1.900025     -7.469746      6.758005
  H      -1.253803     -6.329071      7.912507
  H      -0.510730     -6.195402      4.947360
  H       0.442126     -7.111847      6.114110
  H       1.307782     -5.170014      7.118833
  H       0.929149     -4.466775      5.543883
  H      -0.097261     -2.941023      7.056251
  H      -0.584392     -4.200980      8.183243
  H      -2.525493     -3.246182      6.925620
  H      -1.754327     -3.691923      5.403308
  N      -4.318955     -2.986125      5.104531
  N      -4.386679     -2.100274      5.940022
  H      -4.986768     -1.285538      5.680242
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.869756646203
  N      -2.645794     -3.630775      2.691138
  C      -1.915210     -4.606302      1.860820
  C      -2.225592     -6.031763      2.262205
  N      -3.659714     -6.109998      2.629594
  C      -4.557794     -5.969724      1.468335
  C      -5.927951     -5.564999      1.960397
  N      -5.848215     -4.569605      3.050398
  Mo     -4.042781     -4.373809      3.929419
  N      -3.164008     -5.702538      5.141012
  C      -3.249962     -7.121121      4.787894
  C      -3.963377     -7.293286      3.458438
  H      -3.789917     -7.687396      5.566733
  H      -2.241333     -7.559398      4.733415
  H      -5.051263     -7.327835      3.598973
  H      -3.647592     -8.219474      2.950413
  H      -6.470500     -5.148309      1.098714
  H      -6.501742     -6.447970      2.289149
  H      -4.142714     -5.178475      0.831910
  H      -4.596686     -6.903658      0.883251
  H      -0.826823     -4.457127      1.938095
  H      -2.171821     -4.444602      0.800396
  H      -1.648674     -6.303471      3.152399
  H      -1.985007     -6.744627      1.456754
  C      -2.556631     -2.246349      2.108058
  C      -1.089376     -1.942173      1.722658
  C      -0.048989     -2.051535      2.839120
  C       1.354162     -1.756293      2.306591
  C       2.469172     -2.003660      3.303546
  Cl      2.710042     -3.779736      3.597713
  C      -3.056303     -1.198672      3.114288
  C      -3.144848      0.214948      2.533963
  C      -4.068567      0.241098      1.314336
  C      -3.604457     -0.767960      0.262995
  C      -3.463427     -2.176769      0.848686
  C      -7.222929     -4.213408      3.552782
  C      -7.785070     -5.358741      4.434883
  C      -6.983070     -5.672480      5.694469
  C      -7.194013     -7.090065      6.236190
  C      -8.605839     -7.304692      6.753143
  Cl     -8.797462     -8.958773      7.453029
  C      -7.233286     -2.903042      4.362554
  C      -6.830504     -1.682089      3.535801
  C      -7.761692     -1.499496      2.335866
  C      -7.817178     -2.783064      1.503750
  C      -8.208748     -3.976857      2.377013
  C      -2.539339     -5.414660      6.479413
  C      -3.689382     -5.409010      7.519983
  C      -3.315314     -4.978898      8.937137
  C      -4.534259     -4.954462      9.859830
  C      -4.220625     -4.524034     11.280232
  Cl     -3.153549     -5.720224     12.127657
  C      -1.491871     -6.490878      6.846177
  C      -0.215763     -6.328941      6.019148
  C       0.520960     -5.030014      6.412888
  C      -0.433590     -4.026904      7.077500
  C      -1.812426     -4.033918      6.415160
  H      -0.787418     -2.587692      0.883555
  H      -1.070580     -0.921496      1.315512
  H      -0.064644     -3.057377      3.291228
  H      -0.278682     -1.347353      3.654452
  H       1.549721     -2.357299      1.404009
  H       1.416074     -0.698199      1.998048
  H       2.257063     -1.561782      4.285188
  H       3.433954     -1.633307      2.940605
  H      -4.071642     -1.485057      3.409879
  H      -2.436849     -1.222261      4.021441
  H      -2.146902      0.590572      2.255291
  H      -3.519199      0.894475      3.314686
  H      -4.112467      1.251484      0.882078
  H      -5.093157     -0.015656      1.635537
  H      -2.641813     -0.438539     -0.160441
  H      -4.313685     -0.803720     -0.578025
  H      -3.077720     -2.855460      0.072051
  H      -4.458709     -2.553358      1.141203
  H      -8.810120     -5.065156      4.708467
  H      -7.885592     -6.269372      3.821431
  H      -7.205279     -4.940794      6.487441
  H      -5.903991     -5.564105      5.477081
  H      -6.485011     -7.282428      7.055044
  H      -6.983810     -7.827697      5.444494
  H      -9.358580     -7.221935      5.960494
  H      -8.851152     -6.597756      7.555784
  H      -6.619635     -3.009889      5.262098
  H      -8.268719     -2.771203      4.715726
  H      -6.828253     -0.776687      4.163256
  H      -5.805015     -1.822402      3.161772
  H      -7.438667     -0.647593      1.718362
  H      -8.777247     -1.265069      2.698699
  H      -6.827970     -2.961878      1.047822
  H      -8.534226     -2.674275      0.676567
  H      -8.345786     -4.885742      1.776699
  H      -9.189830     -3.774179      2.836213
  H      -4.476903     -4.741815      7.137932
  H      -4.124686     -6.422526      7.558639
  H      -2.568228     -5.663336      9.364979
  H      -2.858812     -3.976641      8.923849
  H      -5.012777     -5.946668      9.882043
  H      -5.284611     -4.245888      9.466060
  H      -3.681166     -3.568851     11.308295
  H      -5.126279     -4.445644     11.891752
  H      -1.913983     -7.500419      6.773469
  H      -1.249976     -6.357657      7.909881
  H      -0.483826     -6.290775      4.950491
  H       0.440313     -7.201982      6.140324
  H       1.344393     -5.260660      7.104611
  H       0.977968     -4.577004      5.519777
  H      -0.016368     -3.010868      7.012443
  H      -0.532812     -4.244646      8.151849
  H      -2.446485     -3.262473      6.865514
  H      -1.677382     -3.752996      5.359438
  N      -4.347253     -3.014151      5.114845
  N      -4.437836     -2.131047      5.963487
  H      -5.033340     -1.327458      5.684411
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.870641095722
  N      -2.645219     -3.618272      2.676634
  C      -1.911606     -4.593732      1.851862
  C      -2.229736     -6.019958      2.247103
  N      -3.660654     -6.101391      2.610203
  C      -4.557309     -5.955322      1.452330
  C      -5.929246     -5.558354      1.947129
  N      -5.853515     -4.572583      3.042899
  Mo     -4.046869     -4.359785      3.909919
  N      -3.168755     -5.687223      5.124761
  C      -3.261272     -7.105078      4.777446
  C      -3.971043     -7.276760      3.444138
  H      -3.806873     -7.664801      5.557626
  H      -2.254383     -7.549782      4.728359
  H      -5.059500     -7.303919      3.584131
  H      -3.661312     -8.209597      2.942703
  H      -6.475037     -5.139342      1.089204
  H      -6.497622     -6.448139      2.269600
  H      -4.145773     -5.160620      0.817632
  H      -4.596444     -6.886764      0.861686
  H      -0.823437     -4.449466      1.943483
  H      -2.153771     -4.428462      0.788146
  H      -1.653148     -6.296799      3.135617
  H      -1.985776     -6.728862      1.438016
  C      -2.529053     -2.226122      2.113818
  C      -1.061160     -1.950484      1.700432
  C       0.006249     -2.120192      2.782465
  C       1.398051     -1.824607      2.220427
  C       2.539867     -2.139779      3.166580
  Cl      2.758321     -3.931365      3.363043
  C      -2.969050     -1.182698      3.150284
  C      -3.028690      0.243678      2.596649
  C      -3.978780      0.318610      1.400163
  C      -3.572655     -0.684820      0.320404
  C      -3.461907     -2.107634      0.878537
  C      -7.230217     -4.239998      3.564033
  C      -7.740992     -5.414804      4.440854
  C      -6.905599     -5.719682      5.680988
  C      -7.062270     -7.151389      6.204270
  C      -8.457504     -7.419120      6.741137
  Cl     -8.585451     -9.090585      7.411904
  C      -7.258846     -2.942383      4.391370
  C      -6.934078     -1.694140      3.572690
  C      -7.899390     -1.528254      2.398360
  C      -7.928829     -2.800250      1.549248
  C      -8.253798     -4.017139      2.414848
  C      -2.572027     -5.391128      6.475415
  C      -3.745900     -5.358620      7.488285
  C      -3.395820     -4.916236      8.908146
  C      -4.630203     -4.868843      9.808817
  C      -4.335761     -4.420412     11.227966
  Cl     -3.286628     -5.608936     12.106747
  C      -1.543205     -6.470353      6.889183
  C      -0.240749     -6.334705      6.099588
  C       0.492423     -5.031570      6.485117
  C      -0.472160     -4.010962      7.104994
  C      -1.831500     -4.019534      6.403466
  H      -0.798676     -2.573455      0.831383
  H      -1.023759     -0.918295      1.325385
  H      -0.013326     -3.141908      3.197517
  H      -0.188434     -1.445046      3.630782
  H       1.554008     -2.381976      1.282759
  H       1.470606     -0.754037      1.961120
  H       2.368707     -1.744535      4.175717
  H       3.499107     -1.768742      2.789622
  H      -3.983076     -1.440606      3.471312
  H      -2.327590     -1.241253      4.040138
  H      -2.026623      0.595188      2.302325
  H      -3.365005      0.920421      3.396974
  H      -4.003280      1.337659      0.986809
  H      -5.002913      0.087723      1.741615
  H      -2.611086     -0.379102     -0.122647
  H      -4.303618     -0.682239     -0.502653
  H      -3.118636     -2.784611      0.081077
  H      -4.461496     -2.456656      1.189868
  H      -8.771922     -5.163414      4.734274
  H      -7.821942     -6.320592      3.817538
  H      -7.130933     -5.005731      6.488869
  H      -5.835392     -5.574839      5.442886
  H      -6.332723     -7.335286      7.006515
  H      -6.842355     -7.869284      5.397171
  H      -9.226282     -7.345056      5.963020
  H      -8.710732     -6.735178      7.561131
  H      -6.616543     -3.035732      5.273483
  H      -8.287388     -2.854698      4.778339
  H      -6.954477     -0.800129      4.215972
  H      -5.914003     -1.780661      3.171054
  H      -7.621352     -0.657281      1.785673
  H      -8.913644     -1.332976      2.787393
  H      -6.947132     -2.936810      1.063792
  H      -8.671125     -2.706396      0.742444
  H      -8.381799     -4.922173      1.807069
  H      -9.228336     -3.852251      2.902323
  H      -4.514183     -4.683169      7.082964
  H      -4.196667     -6.365315      7.526985
  H      -2.662096     -5.600872      9.358101
  H      -2.929967     -3.918156      8.891154
  H      -5.118768     -5.855714      9.837663
  H      -5.368153     -4.159968      9.392767
  H      -3.792894     -3.467023     11.251932
  H      -5.250182     -4.330610     11.824915
  H      -1.972588     -7.477733      6.825946
  H      -1.329409     -6.319901      7.956521
  H      -0.472770     -6.321180      5.021864
  H       0.404802     -7.209132      6.261778
  H       1.298384     -5.251332      7.200774
  H       0.972802     -4.598492      5.594920
  H      -0.045332     -2.999021      7.035338
  H      -0.603011     -4.209549      8.179721
  H      -2.470177     -3.230571      6.817456
  H      -1.664735     -3.763247      5.345699
  N      -4.354661     -2.986855      5.102378
  N      -4.445098     -2.105598      5.951092
  H      -5.020748     -1.298836      5.645371
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.871490021655
  N      -2.644315     -3.631093      2.646174
  C      -1.921053     -4.615097      1.820410
  C      -2.254809     -6.038695      2.216155
  N      -3.683930     -6.103094      2.590453
  C      -4.590818     -5.936689      1.442419
  C      -5.954257     -5.528028      1.954322
  N      -5.855914     -4.557847      3.061943
  Mo     -4.035693     -4.352005      3.896408
  N      -3.157325     -5.691498      5.097795
  C      -3.280783     -7.109529      4.757987
  C      -4.007397     -7.270836      3.431513
  H      -3.829105     -7.655663      5.545525
  H      -2.282973     -7.574761      4.701411
  H      -5.094587     -7.276755      3.585412
  H      -3.723025     -8.212213      2.930870
  H      -6.505145     -5.092660      1.107172
  H      -6.529816     -6.415835      2.270895
  H      -4.177704     -5.142092      0.808062
  H      -4.648315     -6.862518      0.844273
  H      -0.831681     -4.483658      1.911005
  H      -2.161480     -4.449003      0.756196
  H      -1.671550     -6.326307      3.097176
  H      -2.025432     -6.747233      1.402336
  C      -2.531738     -2.240854      2.079695
  C      -1.055381     -1.941728      1.713129
  C      -0.034499     -2.065478      2.844810
  C       1.379276     -1.764852      2.345690
  C       2.471395     -2.052365      3.357145
  Cl      2.671082     -3.837768      3.622298
  C      -3.018624     -1.201607      3.099257
  C      -3.084339      0.222578      2.540503
  C      -3.994986      0.277732      1.312373
  C      -3.543658     -0.725162      0.249521
  C      -3.431612     -2.142789      0.820122
  C      -7.229381     -4.227185      3.592395
  C      -7.723736     -5.416005      4.458195
  C      -6.885506     -5.712572      5.698830
  C      -7.024101     -7.146647      6.220751
  C      -8.418654     -7.436158      6.748234
  Cl     -8.527130     -9.111627      7.412265
  C      -7.270313     -2.937410      4.429727
  C      -6.960804     -1.677571      3.621346
  C      -7.921353     -1.515386      2.442187
  C      -7.937247     -2.783428      1.585997
  C      -8.253097     -4.007525      2.444638
  C      -2.553663     -5.401432      6.446575
  C      -3.728470     -5.327125      7.455510
  C      -3.371772     -4.894085      8.876291
  C      -4.609445     -4.814851      9.769795
  C      -4.312419     -4.374174     11.191033
  Cl     -3.292249     -5.584712     12.073851
  C      -1.561090     -6.509797      6.871130
  C      -0.246265     -6.418300      6.095141
  C       0.521714     -5.133761      6.478069
  C      -0.418273     -4.079093      7.078804
  C      -1.770197     -4.054217      6.362781
  H      -0.746000     -2.575194      0.867031
  H      -1.022228     -0.915958      1.320378
  H      -0.057498     -3.075722      3.285475
  H      -0.279828     -1.373366      3.666215
  H       1.587613     -2.338904      1.428236
  H       1.456340     -0.698726      2.068974
  H       2.250387     -1.626296      4.343948
  H       3.449951     -1.694931      3.018292
  H      -4.038866     -1.473579      3.392181
  H      -2.403428     -1.248712      4.008630
  H      -2.079287      0.592221      2.280229
  H      -3.459779      0.895120      3.326997
  H      -4.020072      1.294723      0.893434
  H      -5.027463      0.035183      1.622332
  H      -2.573779     -0.409414     -0.168104
  H      -4.250832     -0.736080     -0.594166
  H      -3.060398     -2.822860      0.037611
  H      -4.435831     -2.499274      1.107927
  H      -8.761394     -5.187887      4.747978
  H      -7.783566     -6.319464      3.828085
  H      -7.119622     -5.002101      6.507613
  H      -5.817073     -5.553439      5.461310
  H      -6.296626     -7.320161      7.027749
  H      -6.787693     -7.860799      5.414696
  H      -9.183687     -7.370212      5.965444
  H      -8.687004     -6.758674      7.569013
  H      -6.630575     -3.029603      5.312654
  H      -8.300319     -2.864472      4.816915
  H      -6.999498     -0.789691      4.272880
  H      -5.936102     -1.741843      3.224471
  H      -7.645272     -0.639618      1.835205
  H      -8.939580     -1.327789      2.825202
  H      -6.953512     -2.908396      1.100565
  H      -8.678744     -2.692453      0.777900
  H      -8.372028     -4.911986      1.832587
  H      -9.229390     -3.853881      2.932387
  H      -4.472329     -4.626610      7.048134
  H      -4.212836     -6.318455      7.492724
  H      -2.657764     -5.596971      9.330120
  H      -2.880287     -3.907937      8.860885
  H      -5.124320     -5.788709      9.794910
  H      -5.326670     -4.087050      9.349521
  H      -3.750357     -3.431955     11.219017
  H      -5.227802     -4.266525     11.783839
  H      -2.021257     -7.504188      6.808581
  H      -1.351881     -6.362730      7.939942
  H      -0.463014     -6.409072      5.013761
  H       0.370516     -7.310179      6.274202
  H       1.314594     -5.370693      7.203014
  H       1.023888     -4.722707      5.589214
  H       0.039486     -3.080761      7.006670
  H      -0.566067     -4.265009      8.153847
  H      -2.387296     -3.238622      6.759398
  H      -1.585657     -3.819443      5.302519
  N      -4.291655     -2.968812      5.084019
  N      -4.343379     -2.086413      5.930652
  H      -4.863817     -1.246158      5.607004
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.872027769788
  N      -2.644086     -3.616029      2.657571
  C      -1.908142     -4.590841      1.831944
  C      -2.227573     -6.019527      2.222825
  N      -3.655830     -6.097521      2.597206
  C      -4.565046     -5.927956      1.450782
  C      -5.932036     -5.531635      1.963816
  N      -5.837818     -4.578664      3.086109
  Mo     -4.020502     -4.350922      3.911522
  N      -3.133327     -5.690129      5.107137
  C      -3.247955     -7.107793      4.762229
  C      -3.972863     -7.268815      3.435719
  H      -3.793843     -7.660278      5.546219
  H      -2.247185     -7.566940      4.706515
  H      -5.059697     -7.280004      3.590984
  H      -3.685701     -8.208129      2.933514
  H      -6.481700     -5.085159      1.120999
  H      -6.506412     -6.425392      2.264302
  H      -4.156763     -5.125130      0.823516
  H      -4.616839     -6.847776      0.843302
  H      -0.820386     -4.447425      1.927373
  H      -2.145783     -4.425729      0.767250
  H      -1.639028     -6.308060      3.100475
  H      -1.992770     -6.720505      1.404324
  C      -2.553476     -2.228053      2.079456
  C      -1.085937     -1.924476      1.684190
  C      -0.041913     -2.048246      2.792924
  C       1.359431     -1.730370      2.269643
  C       2.474808     -2.032816      3.250837
  Cl      2.687727     -3.822557      3.476797
  C      -3.038031     -1.179627      3.091385
  C      -3.113894      0.238471      2.517122
  C      -4.032904      0.277566      1.294403
  C      -3.591311     -0.740126      0.241590
  C      -3.471425     -2.149431      0.831984
  C      -7.212511     -4.237568      3.604036
  C      -7.737647     -5.418073      4.462768
  C      -6.936985     -5.715955      5.727136
  C      -7.118110     -7.140507      6.261783
  C      -8.533685     -7.398694      6.747822
  Cl     -8.694829     -9.065117      7.424359
  C      -7.244225     -2.947588      4.439849
  C      -6.893902     -1.695759      3.636030
  C      -7.823418     -1.518873      2.433924
  C      -7.849444     -2.790280      1.581856
  C      -8.208481     -4.004674      2.438005
  C      -2.537775     -5.405819      6.460924
  C      -3.718226     -5.342980      7.463383
  C      -3.375971     -4.920554      8.890682
  C      -4.623415     -4.861353      9.772007
  C      -4.347475     -4.431369     11.200799
  Cl     -3.320450     -5.636658     12.083379
  C      -1.547964     -6.518155      6.878983
  C      -0.223766     -6.416693      6.121509
  C       0.537210     -5.135697      6.530427
  C      -0.413075     -4.087858      7.127591
  C      -1.754874     -4.057165      6.392094
  H      -0.792348     -2.557280      0.831772
  H      -1.063070     -0.898423      1.290744
  H      -0.047893     -3.062666      3.223333
  H      -0.276817     -1.365859      3.625548
  H       1.551118     -2.283582      1.335678
  H       1.425850     -0.658161      2.013827
  H       2.274394     -1.626743      4.250496
  H       3.444311     -1.665023      2.897264
  H      -4.056343     -1.452862      3.395146
  H      -2.415668     -1.213790      3.996376
  H      -2.111965      0.610024      2.247140
  H      -3.487682      0.918020      3.298456
  H      -4.060914      1.289016      0.862125
  H      -5.063307      0.040748      1.614980
  H      -2.626263     -0.429884     -0.191420
  H      -4.307699     -0.763269     -0.594074
  H      -3.112133     -2.841898      0.054580
  H      -4.471895     -2.500445      1.140488
  H      -8.780936     -5.180498      4.724105
  H      -7.788561     -6.324463      3.835578
  H      -7.178172     -4.991604      6.521665
  H      -5.859820     -5.579415      5.516180
  H      -6.420109     -7.316805      7.094214
  H      -6.869376     -7.869459      5.472554
  H      -9.272316     -7.326473      5.940529
  H      -8.815119     -6.707837      7.553065
  H      -6.621814     -3.049445      5.333632
  H      -8.279101     -2.854989      4.809791
  H      -6.932702     -0.806395      4.285782
  H      -5.860171     -1.778295      3.264259
  H      -7.511633     -0.652751      1.830090
  H      -8.845790     -1.304725      2.791381
  H      -6.858676     -2.938178      1.116291
  H      -8.571899     -2.687046      0.758114
  H      -8.330776     -4.910117      1.827150
  H      -9.190931     -3.831135      2.906469
  H      -4.462412     -4.641505      7.059244
  H      -4.199655     -6.336195      7.487641
  H      -2.659509     -5.620815      9.344836
  H      -2.894058     -3.929329      8.888437
  H      -5.129962     -5.840175      9.781409
  H      -5.342947     -4.136122      9.350674
  H      -3.799056     -3.481655     11.244346
  H      -5.270669     -4.342295     11.784629
  H      -2.006963     -7.511978      6.796555
  H      -1.350412     -6.386839      7.952189
  H      -0.423606     -6.396837      5.036572
  H       0.390657     -7.310154      6.301239
  H       1.320796     -5.379103      7.263412
  H       1.050464     -4.714041      5.654066
  H       0.044993     -3.088452      7.073178
  H      -0.576907     -4.285552      8.198412
  H      -2.376504     -3.243211      6.784990
  H      -1.557228     -3.818983      5.334586
  N      -4.278048     -2.977259      5.093701
  N      -4.331610     -2.098539      5.943559
  H      -4.828137     -1.243537      5.611951
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.872349100890
  N      -2.655423     -3.591002      2.651417
  C      -1.904185     -4.560125      1.832345
  C      -2.221969     -5.993739      2.210726
  N      -3.650901     -6.081174      2.574838
  C      -4.556087     -5.904119      1.427962
  C      -5.928113     -5.522982      1.940511
  N      -5.843421     -4.588860      3.079403
  Mo     -4.030188     -4.337681      3.897309
  N      -3.141249     -5.681169      5.089056
  C      -3.254146     -7.097486      4.738168
  C      -3.972192     -7.254094      3.407950
  H      -3.802843     -7.654224      5.517114
  H      -2.252574     -7.555308      4.685208
  H      -5.059457     -7.264576      3.559524
  H      -3.684732     -8.193298      2.905396
  H      -6.474488     -5.066363      1.101628
  H      -6.499571     -6.424914      2.221685
  H      -4.150828     -5.091455      0.811684
  H      -4.600685     -6.816508      0.808440
  H      -0.818369     -4.412670      1.946176
  H      -2.124983     -4.391508      0.764841
  H      -1.636652     -6.288853      3.088504
  H      -1.978187     -6.685812      1.387002
  C      -2.554537     -2.202168      2.073020
  C      -1.080267     -1.918754      1.690356
  C      -0.055730     -2.060700      2.813713
  C       1.362668     -1.776392      2.318921
  C       2.447321     -2.117960      3.321613
  Cl      2.585773     -3.914045      3.558627
  C      -3.033181     -1.143352      3.076368
  C      -3.085192      0.273496      2.495322
  C      -3.991405      0.320852      1.263529
  C      -3.557600     -0.709293      0.219897
  C      -3.463399     -2.117026      0.819379
  C      -7.217681     -4.262727      3.613156
  C      -7.714647     -5.448660      4.482202
  C      -6.898914     -5.725158      5.741762
  C      -7.064869     -7.143213      6.298317
  C      -8.476007     -7.407885      6.793641
  Cl     -8.619491     -9.067261      7.490946
  C      -7.245688     -2.974606      4.451355
  C      -6.936834     -1.715318      3.642874
  C      -7.890263     -1.549683      2.458744
  C      -7.913062     -2.819361      1.605003
  C      -8.237664     -4.039793      2.465629
  C      -2.540981     -5.401212      6.442542
  C      -3.720726     -5.324750      7.444065
  C      -3.381944     -4.897706      8.870488
  C      -4.634984     -4.833578      9.743433
  C      -4.369541     -4.399186     11.172843
  Cl     -3.345151     -5.598859     12.065986
  C      -1.562093     -6.523248      6.861992
  C      -0.231899     -6.434646      6.114397
  C       0.538400     -5.161381      6.529685
  C      -0.407823     -4.103463      7.115644
  C      -1.743071     -4.061808      6.368243
  H      -0.787467     -2.558161      0.842524
  H      -1.035832     -0.893693      1.296083
  H      -0.091360     -3.074122      3.243912
  H      -0.290763     -1.373248      3.642185
  H       1.558100     -2.327511      1.384400
  H       1.464891     -0.704598      2.073334
  H       2.243404     -1.701183      4.316141
  H       3.436920     -1.789007      2.985886
  H      -4.057330     -1.401225      3.372692
  H      -2.418727     -1.181615      3.986457
  H      -2.075741      0.631536      2.235385
  H      -3.459007      0.960794      3.269886
  H      -3.999394      1.330488      0.826139
  H      -5.028374      0.103234      1.575461
  H      -2.584996     -0.416927     -0.208425
  H      -4.268618     -0.725365     -0.620480
  H      -3.112410     -2.820333      0.048040
  H      -4.471379     -2.448697      1.125388
  H      -8.760458     -5.230370      4.750631
  H      -7.754202     -6.359320      3.860445
  H      -7.136100     -4.991675      6.529099
  H      -5.825638     -5.583821      5.517440
  H      -6.362072     -7.300837      7.130946
  H      -6.812146     -7.881802      5.519256
  H      -9.218555     -7.351981      5.988689
  H      -8.760512     -6.709845      7.591618
  H      -6.596909     -3.065891      5.328453
  H      -8.271210     -2.898727      4.850442
  H      -6.980195     -0.829483      4.297011
  H      -5.909537     -1.775855      3.251248
  H      -7.599272     -0.678952      1.850923
  H      -8.908955     -1.348474      2.833517
  H      -6.929671     -2.951231      1.119597
  H      -8.652531     -2.725495      0.795326
  H      -8.361092     -4.946064      1.856926
  H      -9.213058     -3.879680      2.953384
  H      -4.459682     -4.619108      7.037830
  H      -4.209764     -6.314060      7.470445
  H      -2.668262     -5.596410      9.331245
  H      -2.899424     -3.906753      8.865810
  H      -5.144264     -5.811220      9.751078
  H      -5.350158     -4.108275      9.314697
  H      -3.824515     -3.447575     11.217435
  H      -5.296970     -4.311439     11.750132
  H      -2.029671     -7.512371      6.774808
  H      -1.368376     -6.397683      7.936729
  H      -0.420500     -6.415009      5.027245
  H       0.371473     -7.334129      6.301839
  H       1.312773     -5.411554      7.270123
  H       1.064218     -4.745616      5.658144
  H       0.060482     -3.108662      7.064778
  H      -0.583831     -4.298311      8.185048
  H      -2.357481     -3.237268      6.749729
  H      -1.535417     -3.836447      5.309622
  N      -4.300340     -2.969725      5.083473
  N      -4.366389     -2.096825      5.940027
  H      -4.826213     -1.227363      5.593470
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.872624000742
  N      -2.633829     -3.607352      2.626653
  C      -1.893486     -4.587188      1.808037
  C      -2.228351     -6.018350      2.186839
  N      -3.656071     -6.089034      2.555675
  C      -4.563537     -5.895356      1.414189
  C      -5.929798     -5.499281      1.933823
  N      -5.830486     -4.579059      3.083542
  Mo     -4.009222     -4.335196      3.878563
  N      -3.138921     -5.688853      5.075124
  C      -3.272391     -7.104153      4.724242
  C      -3.993316     -7.253248      3.393746
  H      -3.830721     -7.653389      5.502077
  H      -2.277526     -7.576447      4.673140
  H      -5.080345     -7.245332      3.548388
  H      -3.723214     -8.200109      2.895284
  H      -6.469990     -5.027768      1.099810
  H      -6.513782     -6.396823      2.204874
  H      -4.151194     -5.084290      0.800435
  H      -4.622813     -6.803413      0.788972
  H      -0.806232     -4.454714      1.924293
  H      -2.109461     -4.418557      0.739766
  H      -1.641800     -6.323626      3.060362
  H      -1.995458     -6.710689      1.359690
  C      -2.537771     -2.219964      2.042638
  C      -1.065496     -1.915572      1.663850
  C      -0.043904     -2.031604      2.793396
  C       1.373330     -1.727966      2.306268
  C       2.457025     -2.068625      3.310497
  Cl      2.602714     -3.865257      3.540634
  C      -3.031724     -1.165138      3.042171
  C      -3.100602      0.250028      2.459628
  C      -4.001571      0.284229      1.223278
  C      -3.553842     -0.743872      0.183203
  C      -3.447340     -2.147618      0.788848
  C      -7.196313     -4.254412      3.643649
  C      -7.677941     -5.459345      4.496163
  C      -6.842042     -5.758696      5.737270
  C      -7.011870     -7.179945      6.284340
  C      -8.418323     -7.438761      6.796145
  Cl     -8.564737     -9.103488      7.479637
  C      -7.204092     -2.984919      4.511451
  C      -6.921347     -1.703102      3.727534
  C      -7.898870     -1.512496      2.567341
  C      -7.937022     -2.761555      1.684747
  C      -8.240081     -4.003305      2.522918
  C      -2.550855     -5.411380      6.435332
  C      -3.743497     -5.320438      7.419169
  C      -3.428869     -4.881487      8.847301
  C      -4.699654     -4.815046      9.694364
  C      -4.466190     -4.370460     11.126235
  Cl     -3.453043     -5.557651     12.048185
  C      -1.585021     -6.536416      6.878472
  C      -0.236018     -6.454081      6.165193
  C       0.527760     -5.182276      6.597187
  C      -0.430821     -4.116331      7.147531
  C      -1.743999     -4.077163      6.362264
  H      -0.758987     -2.555721      0.821587
  H      -1.034977     -0.892804      1.262339
  H      -0.064722     -3.042653      3.230350
  H      -0.295200     -1.342790      3.616203
  H       1.578588     -2.267753      1.367054
  H       1.466634     -0.652830      2.071660
  H       2.248677     -1.656537      4.306171
  H       3.446257     -1.734560      2.978425
  H      -4.053370     -1.435964      3.335455
  H      -2.419297     -1.194550      3.954276
  H      -2.094799      0.622535      2.205713
  H      -3.488949      0.932351      3.231649
  H      -4.017564      1.292841      0.783446
  H      -5.038791      0.056990      1.531201
  H      -2.583475     -0.443190     -0.244507
  H      -4.263324     -0.769836     -0.658370
  H      -3.093564     -2.852694      0.020389
  H      -4.452813     -2.483520      1.098744
  H      -8.720728     -5.251289      4.784158
  H      -7.723357     -6.357658      3.856514
  H      -7.056106     -5.030555      6.536250
  H      -5.772792     -5.626284      5.492943
  H      -6.299430     -7.349024      7.106973
  H      -6.774326     -7.914489      5.496565
  H      -9.171109     -7.369775      6.001694
  H      -8.687088     -6.746320      7.604566
  H      -6.531228     -3.093234      5.368780
  H      -8.218554     -2.921454      4.940514
  H      -6.958738     -0.835431      4.406029
  H      -5.901537     -1.743332      3.314087
  H      -7.619329     -0.627836      1.974057
  H      -8.910283     -1.320354      2.965808
  H      -6.964612     -2.877814      1.174318
  H      -8.694491     -2.650588      0.893882
  H      -8.377246     -4.895218      1.896525
  H      -9.204703     -3.855104      3.035490
  H      -4.474287     -4.615190      6.997172
  H      -4.236749     -6.307660      7.445803
  H      -2.721168     -5.573796      9.326887
  H      -2.950121     -3.888560      8.842595
  H      -5.207428     -5.793873      9.696133
  H      -5.407180     -4.093890      9.245962
  H      -3.928515     -3.414808     11.175752
  H      -5.406111     -4.285442     11.683575
  H      -2.053017     -7.524104      6.781624
  H      -1.415836     -6.411488      7.957737
  H      -0.393605     -6.438719      5.072861
  H       0.358385     -7.355119      6.373809
  H       1.278427     -5.431823      7.361989
  H       1.081238     -4.773360      5.739303
  H       0.042588     -3.123551      7.103227
  H      -0.638973     -4.302784      8.212684
  H      -2.363609     -3.243527      6.715450
  H      -1.507621     -3.870318      5.305764
  N      -4.247698     -2.947437      5.059937
  N      -4.298387     -2.070240      5.913074
  H      -4.705254     -1.183227      5.547606
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.872805642975
  N      -2.638286     -3.598169      2.635406
  C      -1.890122     -4.575335      1.820060
  C      -2.219913     -6.008542      2.197512
  N      -3.647750     -6.086323      2.562697
  C      -4.551713     -5.896607      1.417877
  C      -5.921324     -5.505982      1.931405
  N      -5.830515     -4.592771      3.086211
  Mo     -4.012747     -4.332250      3.883328
  N      -3.142620     -5.681844      5.086063
  C      -3.269247     -7.097309      4.734598
  C      -3.984225     -7.250450      3.401439
  H      -3.827568     -7.650368      5.509821
  H      -2.271541     -7.564081      4.686809
  H      -5.071993     -7.245841      3.551854
  H      -3.709261     -8.197280      2.905867
  H      -6.456886     -5.029897      1.096464
  H      -6.506512     -6.405607      2.192928
  H      -4.139930     -5.083494      0.806525
  H      -4.604960     -6.804134      0.791618
  H      -0.804053     -4.439418      1.943800
  H      -2.099800     -4.408112      0.750667
  H      -1.633878     -6.312916      3.071649
  H      -1.981964     -6.698337      1.369789
  C      -2.543358     -2.208303      2.055222
  C      -1.073271     -1.903365      1.670090
  C      -0.046575     -2.029284      2.793753
  C       1.371160     -1.735380      2.301706
  C       2.456709     -2.101642      3.295066
  Cl      2.577121     -3.902569      3.507866
  C      -3.032839     -1.158334      3.062659
  C      -3.102338      0.260216      2.488085
  C      -4.007789      0.303804      1.255077
  C      -3.567015     -0.720698      0.208328
  C      -3.461080     -2.127553      0.807149
  C      -7.203789     -4.273734      3.630062
  C      -7.693868     -5.484399      4.467969
  C      -6.882513     -5.778593      5.725717
  C      -7.067451     -7.194581      6.280886
  C      -8.485549     -7.447450      6.763003
  Cl     -8.648906     -9.105172      7.459855
  C      -7.232762     -3.006622      4.501567
  C      -6.947540     -1.719848      3.726793
  C      -7.905166     -1.533418      2.549207
  C      -7.917721     -2.780458      1.662424
  C      -8.227812     -4.026712      2.491597
  C      -2.538579     -5.401570      6.438485
  C      -3.719739     -5.291249      7.433076
  C      -3.390688     -4.850849      8.857436
  C      -4.657268     -4.775756      9.710503
  C      -4.416330     -4.332373     11.141462
  Cl     -3.406495     -5.524676     12.060484
  C      -1.583332     -6.535791      6.879228
  C      -0.236735     -6.470626      6.160001
  C       0.543871     -5.207931      6.588892
  C      -0.401780     -4.127551      7.134516
  C      -1.715368     -4.077750      6.350301
  H      -0.772463     -2.540578      0.823608
  H      -1.042963     -0.878669      1.273386
  H      -0.073364     -3.041977      3.226252
  H      -0.289087     -1.341565      3.620098
  H       1.564889     -2.265141      1.354320
  H       1.476110     -0.658314      2.081151
  H       2.261602     -1.695266      4.295800
  H       3.448580     -1.779751      2.958814
  H      -4.054028     -1.431333      3.357739
  H      -2.416277     -1.192975      3.972004
  H      -2.096818      0.632731      2.232957
  H      -3.487509      0.938276      3.265521
  H      -4.021617      1.314765      0.820493
  H      -5.044541      0.078728      1.565268
  H      -2.597837     -0.420368     -0.222453
  H      -4.280652     -0.741141     -0.629944
  H      -3.115845     -2.830496      0.032914
  H      -4.465768     -2.460470      1.123296
  H      -8.744324     -5.285430      4.733567
  H      -7.717012     -6.381546      3.824882
  H      -7.110142     -5.044192      6.515278
  H      -5.808736     -5.651142      5.499763
  H      -6.374731     -7.355584      7.121742
  H      -6.812298     -7.937034      5.506147
  H      -9.219976     -7.386027      5.950909
  H      -8.772037     -6.746771      7.558188
  H      -6.570495     -3.112284      5.367167
  H      -8.253246     -2.951516      4.917193
  H      -7.005342     -0.855482      4.408103
  H      -5.920138     -1.749566      3.332313
  H      -7.619762     -0.645553      1.963493
  H      -8.925277     -1.348888      2.928656
  H      -6.934811     -2.888306      1.170223
  H      -8.661006     -2.673054      0.857703
  H      -8.345623     -4.918443      1.860452
  H      -9.202811     -3.886463      2.986479
  H      -4.446354     -4.579346      7.014809
  H      -4.224102     -6.272610      7.468218
  H      -2.684181     -5.546515      9.334286
  H      -2.906288     -3.860666      8.847048
  H      -5.171492     -5.751465      9.713064
  H      -5.361363     -4.049691      9.264385
  H      -3.873435     -3.379526     11.188390
  H      -5.353965     -4.242212     11.701891
  H      -2.062573     -7.518510      6.785279
  H      -1.407963     -6.411280      7.957770
  H      -0.397989     -6.454555      5.068199
  H       0.347293     -7.378620      6.368183
  H       1.290121     -5.465229      7.355494
  H       1.103365     -4.808991      5.730365
  H       0.083243     -3.140647      7.085157
  H      -0.612334     -4.306668      8.200396
  H      -2.323560     -3.233476      6.697639
  H      -1.478963     -3.884686      5.291112
  N      -4.255943     -2.939469      5.058794
  N      -4.315423     -2.061939      5.909917
  H      -4.705363     -1.169487      5.537513
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.872889182639
  N      -2.638520     -3.584227      2.639511
  C      -1.891828     -4.554745      1.814369
  C      -2.216884     -5.991525      2.181351
  N      -3.643130     -6.075281      2.552245
  C      -4.551923     -5.881936      1.411173
  C      -5.920282     -5.495257      1.930678
  N      -5.826398     -4.592490      3.092873
  Mo     -4.007302     -4.330668      3.887191
  N      -3.137333     -5.689126      5.080392
  C      -3.257634     -7.101753      4.715948
  C      -3.972469     -7.247799      3.382226
  H      -3.814025     -7.664797      5.485531
  H      -2.257310     -7.562321      4.664788
  H      -5.060137     -7.249602      3.532307
  H      -3.692778     -8.188949      2.878972
  H      -6.456167     -5.009068      1.101042
  H      -6.507418     -6.395434      2.184731
  H      -4.142431     -5.065030      0.803553
  H      -4.605366     -6.786161      0.780542
  H      -0.805541     -4.417354      1.935363
  H      -2.106316     -4.379555      0.747226
  H      -1.627109     -6.302637      3.050378
  H      -1.981844     -6.673741      1.346771
  C      -2.549466     -2.194963      2.054924
  C      -1.080861     -1.890994      1.668240
  C      -0.056688     -2.001655      2.795756
  C       1.364391     -1.730058      2.300649
  C       2.445337     -2.097526      3.298515
  Cl      2.540839     -3.897096      3.536098
  C      -3.043628     -1.139006      3.054268
  C      -3.109857      0.275489      2.469249
  C      -4.012303      0.312299      1.233821
  C      -3.570265     -0.720872      0.196071
  C      -3.465860     -2.123529      0.805280
  C      -7.199878     -4.274161      3.634335
  C      -7.682612     -5.476142      4.486997
  C      -6.868156     -5.748154      5.747032
  C      -7.053103     -7.153802      6.327780
  C      -8.470164     -7.397925      6.817430
  Cl     -8.630776     -9.040969      7.549116
  C      -7.233794     -2.995298      4.488300
  C      -6.950944     -1.719074      3.695681
  C      -7.906726     -1.553087      2.513353
  C      -7.912065     -2.812815      1.644420
  C      -8.221335     -4.047637      2.490482
  C      -2.537800     -5.419306      6.436700
  C      -3.722509     -5.311524      7.427441
  C      -3.397451     -4.874500      8.854474
  C      -4.665778     -4.804438      9.705776
  C      -4.428987     -4.367299     11.139066
  Cl     -3.420921     -5.563081     12.055509
  C      -1.588513     -6.559179      6.873150
  C      -0.236593     -6.488318      6.164323
  C       0.543882     -5.233833      6.616185
  C      -0.405012     -4.154537      7.159194
  C      -1.710359     -4.096997      6.361530
  H      -0.777221     -2.540198      0.831983
  H      -1.052392     -0.871950      1.257421
  H      -0.093041     -3.005416      3.247195
  H      -0.295175     -1.296048      3.607733
  H       1.552054     -2.273299      1.359908
  H       1.482628     -0.657073      2.068116
  H       2.256789     -1.674329      4.293371
  H       3.441313     -1.794629      2.957229
  H      -4.066346     -1.411232      3.344974
  H      -2.430449     -1.167175      3.965947
  H      -2.103241      0.644258      2.213621
  H      -3.495991      0.959253      3.241049
  H      -4.022479      1.319982      0.791985
  H      -5.049686      0.091880      1.542751
  H      -2.600046     -0.424061     -0.234520
  H      -4.281972     -0.747586     -0.643517
  H      -3.119654     -2.832130      0.036664
  H      -4.470773     -2.454019      1.122995
  H      -8.733916     -5.279681      4.750535
  H      -7.698925     -6.381196      3.855146
  H      -7.093820     -4.999692      6.523702
  H      -5.794830     -5.625496      5.515584
  H      -6.359391     -7.298086      7.170164
  H      -6.798745     -7.910665      5.567150
  H      -9.206155     -7.354206      6.005789
  H      -8.755695     -6.681240      7.598386
  H      -6.569679     -3.086905      5.353601
  H      -8.253946     -2.937573      4.903758
  H      -7.012617     -0.845554      4.364558
  H      -5.922675     -1.752260      3.303831
  H      -7.622912     -0.672872      1.915811
  H      -8.928394     -1.367273      2.887534
  H      -6.926631     -2.924984      1.158133
  H      -8.652630     -2.719918      0.835618
  H      -8.332271     -4.948876      1.871688
  H      -9.198317     -3.903746      2.980175
  H      -4.448500     -4.599328      7.008087
  H      -4.227323     -6.292923      7.459230
  H      -2.690663     -5.570234      9.330713
  H      -2.915547     -3.883304      8.847904
  H      -5.178529     -5.780351      9.702277
  H      -5.369030     -4.076898      9.261131
  H      -3.886723     -3.414517     11.191203
  H      -5.368076     -4.280027     11.697259
  H      -2.068187     -7.540115      6.764025
  H      -1.421908     -6.446457      7.954292
  H      -0.390406     -6.456601      5.072123
  H       0.343802     -7.400339      6.364370
  H       1.277299     -5.502620      7.390991
  H       1.117331     -4.829406      5.769654
  H       0.082602     -3.168582      7.121700
  H      -0.628163     -4.340600      8.221011
  H      -2.320530     -3.253527      6.706650
  H      -1.462735     -3.900103      5.305750
  N      -4.248320     -2.953093      5.074838
  N      -4.311578     -2.086985      5.937536
  H      -4.683710     -1.182250      5.577133
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873008317023
  N      -2.636778     -3.581708      2.631667
  C      -1.887139     -4.553306      1.810145
  C      -2.213044     -5.989796      2.178614
  N      -3.639801     -6.072812      2.548474
  C      -4.547656     -5.880261      1.406488
  C      -5.916394     -5.491223      1.924365
  N      -5.823066     -4.592604      3.090351
  Mo     -4.004232     -4.325214      3.880909
  N      -3.138697     -5.682618      5.078513
  C      -3.257904     -7.095620      4.714968
  C      -3.970135     -7.243901      3.379976
  H      -3.815939     -7.658483      5.483584
  H      -2.256984     -7.555230      4.666743
  H      -5.058114     -7.245536      3.527568
  H      -3.689044     -8.185885      2.878938
  H      -6.448770     -5.000701      1.095223
  H      -6.506679     -6.390502      2.174186
  H      -4.136515     -5.064440      0.798516
  H      -4.601017     -6.785314      0.776949
  H      -0.801193     -4.415017      1.934947
  H      -2.098483     -4.379993      0.742124
  H      -1.624181     -6.300784      3.048427
  H      -1.977704     -6.672830      1.344698
  C      -2.547905     -2.192308      2.047346
  C      -1.079597     -1.890522      1.659584
  C      -0.056288     -2.006246      2.787280
  C       1.368150     -1.755594      2.290763
  C       2.444417     -2.142273      3.286394
  Cl      2.507931     -3.943472      3.523699
  C      -3.040902     -1.137362      3.048524
  C      -3.108769      0.277430      2.464726
  C      -4.013453      0.314771      1.230930
  C      -3.572706     -0.717198      0.191359
  C      -3.466451     -2.120060      0.799433
  C      -7.194872     -4.281409      3.642573
  C      -7.673890     -5.495658      4.480356
  C      -6.849816     -5.788560      5.729400
  C      -7.039918     -7.198583      6.297798
  C      -8.453344     -7.437041      6.800425
  Cl     -8.617138     -9.084656      7.521024
  C      -7.220295     -3.016201      4.516876
  C      -6.940045     -1.727175      3.743968
  C      -7.903049     -1.539988      2.570712
  C      -7.917093     -2.785337      1.681625
  C      -8.223405     -4.033419      2.509327
  C      -2.542353     -5.409734      6.435630
  C      -3.730681     -5.296187      7.421631
  C      -3.413682     -4.846526      8.846530
  C      -4.686797     -4.776013      9.690708
  C      -4.459719     -4.328478     11.122205
  Cl     -3.451734     -5.513950     12.051998
  C      -1.595436     -6.548657      6.880040
  C      -0.239310     -6.478326      6.178847
  C       0.539032     -5.224461      6.635266
  C      -0.413621     -4.141744      7.164819
  C      -1.712810     -4.088737      6.356638
  H      -0.777636     -2.540876      0.823649
  H      -1.048722     -0.871694      1.248630
  H      -0.105612     -3.007262      3.243874
  H      -0.286383     -1.293592      3.595403
  H       1.546102     -2.299773      1.348715
  H       1.503436     -0.684144      2.060547
  H       2.265850     -1.715727      4.281632
  H       3.445012     -1.857711      2.942852
  H      -4.062980     -1.410803      3.340241
  H      -2.426024     -1.165855      3.958971
  H      -2.102758      0.646690      2.207551
  H      -3.493856      0.960374      3.237787
  H      -4.024374      1.322833      0.790038
  H      -5.050482      0.093684      1.541385
  H      -2.603608     -0.419245     -0.240865
  H      -4.285923     -0.743993     -0.646937
  H      -3.122075     -2.828140      0.029582
  H      -4.470652     -2.450615      1.119249
  H      -8.722873     -5.301877      4.755095
  H      -7.696302     -6.390483      3.834508
  H      -7.061442     -5.046620      6.516181
  H      -5.778172     -5.672606      5.488036
  H      -6.338309     -7.355858      7.131525
  H      -6.799033     -7.949945      5.527459
  H      -9.197741     -7.382121      5.997216
  H      -8.725599     -6.724666      7.590018
  H      -6.549288     -3.123345      5.374907
  H      -8.237068     -2.963475      4.941293
  H      -6.996296     -0.865312      4.428146
  H      -5.913734     -1.754895      3.345800
  H      -7.621129     -0.650819      1.985678
  H      -8.921856     -1.358151      2.954484
  H      -6.935153     -2.891284      1.187097
  H      -8.662832     -2.677753      0.879432
  H      -8.340966     -4.923887      1.876698
  H      -9.196614     -3.894974      3.008077
  H      -4.457092     -4.589800      6.993649
  H      -4.233320     -6.278507      7.460016
  H      -2.705883     -5.535112      9.331540
  H      -2.936684     -3.853071      8.834452
  H      -5.195668     -5.754014      9.690282
  H      -5.390218     -4.054064      9.237312
  H      -3.921656     -3.373125     11.170884
  H      -5.402224     -4.241419     11.674620
  H      -2.073780     -7.529994      6.769518
  H      -1.435509     -6.434229      7.961957
  H      -0.387239     -6.445972      5.085890
  H       0.339870     -7.390498      6.381734
  H       1.262924     -5.492873      7.419131
  H       1.122651     -4.823797      5.793814
  H       0.074487     -3.156130      7.125739
  H      -0.645591     -4.321932      8.225610
  H      -2.325360     -3.242405      6.690344
  H      -1.456824     -3.900434      5.301307
  N      -4.243787     -2.944355      5.062224
  N      -4.310742     -2.077917      5.924310
  H      -4.672468     -1.170680      5.561156
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873079137055
  N      -2.635445     -3.578836      2.624465
  C      -1.884121     -4.549891      1.803707
  C      -2.208733     -5.986529      2.172879
  N      -3.635075     -6.071521      2.543408
  C      -4.543319     -5.882557      1.401494
  C      -5.912347     -5.493177      1.919011
  N      -5.820163     -4.595800      3.086035
  Mo     -4.000796     -4.324202      3.875190
  N      -3.136990     -5.681118      5.075596
  C      -3.252824     -7.093841      4.710490
  C      -3.962614     -7.243633      3.374288
  H      -3.810891     -7.658874      5.477530
  H      -2.250566     -7.550804      4.663428
  H      -5.050913     -7.249031      3.519343
  H      -3.676935     -8.184459      2.873541
  H      -6.442888     -5.000482      1.090189
  H      -6.503772     -6.392106      2.167275
  H      -4.132711     -5.068044      0.791415
  H      -4.595851     -6.789589      0.774754
  H      -0.798502     -4.410799      1.929972
  H      -2.094963     -4.377398      0.735466
  H      -1.619508     -6.296608      3.042904
  H      -1.973104     -6.669754      1.339160
  C      -2.547256     -2.186872      2.045117
  C      -1.079753     -1.879325      1.658754
  C      -0.056662     -2.000110      2.786206
  C       1.370451     -1.771990      2.286253
  C       2.443065     -2.182148      3.276413
  Cl      2.473293     -3.985257      3.506086
  C      -3.042249     -1.138685      3.052610
  C      -3.113393      0.278972      2.475999
  C      -4.019262      0.321342      1.243108
  C      -3.576891     -0.704039      0.197809
  C      -3.466792     -2.109932      0.798133
  C      -7.192417     -4.286157      3.640236
  C      -7.668474     -5.501884      4.477974
  C      -6.847869     -5.787321      5.730954
  C      -7.035141     -7.195511      6.305029
  C      -8.448647     -7.436063      6.806308
  Cl     -8.606782     -9.078514      7.539730
  C      -7.218565     -3.022072      4.516568
  C      -6.943926     -1.730641      3.745893
  C      -7.909933     -1.543655      2.575170
  C      -7.922231     -2.787220      1.683761
  C      -8.224148     -4.037718      2.509436
  C      -2.542324     -5.408278      6.433459
  C      -3.732249     -5.293721      7.417828
  C      -3.417638     -4.839459      8.841805
  C      -4.691138     -4.772087      9.685787
  C      -4.465076     -4.322483     11.116737
  Cl     -3.454565     -5.504823     12.047561
  C      -1.596535     -6.546967      6.881672
  C      -0.237112     -6.473705      6.186733
  C       0.538947     -5.222631      6.653009
  C      -0.417656     -4.138015      7.171768
  C      -1.711270     -4.088107      6.354135
  H      -0.776129     -2.525230      0.820246
  H      -1.050700     -0.858712      1.252371
  H      -0.119760     -2.997516      3.248704
  H      -0.277044     -1.279809      3.590099
  H       1.535609     -2.315670      1.341696
  H       1.524160     -0.702273      2.059926
  H       2.276712     -1.756094      4.273913
  H       3.447513     -1.915603      2.929688
  H      -4.063372     -1.416898      3.343142
  H      -2.426388     -1.170325      3.962308
  H      -2.108208      0.650631      2.219254
  H      -3.498494      0.957467      3.252913
  H      -4.031880      1.331732      0.807683
  H      -5.055738      0.096738      1.552559
  H      -2.608827     -0.401187     -0.233221
  H      -4.290470     -0.728310     -0.640228
  H      -3.121080     -2.812551      0.023988
  H      -4.469841     -2.444954      1.116724
  H      -8.719648     -5.313880      4.748194
  H      -7.682492     -6.397572      3.833284
  H      -7.064539     -5.042988      6.513932
  H      -5.776221     -5.668681      5.492138
  H      -6.334653     -7.346070      7.140990
  H      -6.789868     -7.949763      5.539048
  H      -9.191625     -7.390895      6.001224
  H      -8.725431     -6.718587      7.589646
  H      -6.543986     -3.129014      5.372127
  H      -8.234040     -2.972691      4.944283
  H      -7.001140     -0.870721      4.432312
  H      -5.918400     -1.754746      3.346415
  H      -7.632353     -0.652415      1.991273
  H      -8.928368     -1.365992      2.961788
  H      -6.940740     -2.889733      1.187887
  H      -8.669524     -2.680036      0.882991
  H      -8.341334     -4.926909      1.875224
  H      -9.196554     -3.901944      3.010423
  H      -4.459799     -4.590919      6.986662
  H      -4.232909     -6.276957      7.459271
  H      -2.707320     -5.524331      9.328384
  H      -2.944781     -3.844137      8.827684
  H      -5.196817     -5.751667      9.686170
  H      -5.396426     -4.052609      9.231474
  H      -3.928941     -3.366012     11.164287
  H      -5.407765     -4.236810     11.669014
  H      -2.072826     -7.528718      6.767178
  H      -1.442316     -6.433725      7.964520
  H      -0.381333     -6.434559      5.093518
  H       0.341698     -7.386801      6.386325
  H       1.251820     -5.493857      7.446006
  H       1.134001     -4.823501      5.819054
  H       0.070383     -3.152425      7.132766
  H      -0.657626     -4.314739      8.231207
  H      -2.326141     -3.240304      6.679443
  H      -1.447917     -3.905131      5.299680
  N      -4.241197     -2.938851      5.054617
  N      -4.314767     -2.073822      5.917745
  H      -4.675164     -1.166497      5.554716
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873150008279
  N      -2.633119     -3.569737      2.626179
  C      -1.879342     -4.540011      1.806673
  C      -2.201752     -5.976718      2.177113
  N      -3.628462     -6.063708      2.546466
  C      -4.534722     -5.879266      1.402218
  C      -5.904826     -5.488420      1.916297
  N      -5.815562     -4.593179      3.085187
  Mo     -3.996892     -4.317701      3.878049
  N      -3.136954     -5.675863      5.081074
  C      -3.248261     -7.088166      4.713177
  C      -3.953672     -7.238525      3.374702
  H      -3.806869     -7.656283      5.477565
  H      -2.244391     -7.541943      4.667849
  H      -5.042569     -7.249169      3.515128
  H      -3.660970     -8.176936      2.873400
  H      -6.431374     -4.991907      1.087296
  H      -6.498747     -6.386524      2.161445
  H      -4.123116     -5.067144      0.789530
  H      -4.585344     -6.789372      0.779887
  H      -0.794185     -4.398923      1.934037
  H      -2.090345     -4.368726      0.738117
  H      -1.613159     -6.284874      3.048379
  H      -1.964889     -6.660722      1.344400
  C      -2.548385     -2.177707      2.045923
  C      -1.083399     -1.867084      1.653131
  C      -0.055437     -1.982734      2.777161
  C       1.373087     -1.802359      2.261371
  C       2.443211     -2.240208      3.242277
  Cl      2.418358     -4.042425      3.480652
  C      -3.042232     -1.129273      3.053870
  C      -3.117618      0.286982      2.474496
  C      -4.029266      0.325306      1.245752
  C      -3.588753     -0.700735      0.200247
  C      -3.472043     -2.105402      0.802070
  C      -7.190179     -4.287374      3.636979
  C      -7.665523     -5.509500      4.465706
  C      -6.845019     -5.801398      5.717011
  C      -7.033097     -7.211890      6.285127
  C      -8.444987     -7.451894      6.790908
  Cl     -8.600632     -9.093326      7.527070
  C      -7.221320     -3.027582      4.519685
  C      -6.949524     -1.731117      3.756161
  C      -7.914630     -1.540648      2.585515
  C      -7.920473     -2.779025      1.687193
  C      -8.220420     -4.035057      2.505109
  C      -2.543354     -5.403904      6.439676
  C      -3.734036     -5.288270      7.423449
  C      -3.420562     -4.830223      8.846390
  C      -4.692976     -4.768436      9.692564
  C      -4.465114     -4.318541     11.123101
  Cl     -3.449935     -5.498868     12.051166
  C      -1.598546     -6.542666      6.890931
  C      -0.236213     -6.464148      6.201757
  C       0.537586     -5.218383      6.683222
  C      -0.423321     -4.130741      7.188286
  C      -1.710395     -4.084997      6.359825
  H      -0.781175     -2.516219      0.816750
  H      -1.058241     -0.848582      1.241663
  H      -0.140796     -2.966406      3.264596
  H      -0.253769     -1.238107      3.564272
  H       1.510591     -2.358168      1.319613
  H       1.558195     -0.739883      2.025359
  H       2.302419     -1.803830      4.239152
  H       3.451592     -2.008384      2.882339
  H      -4.061589     -1.409637      3.347658
  H      -2.422693     -1.157754      3.961119
  H      -2.114035      0.658236      2.211252
  H      -3.499087      0.967209      3.251596
  H      -4.045283      1.334882      0.808655
  H      -5.063966      0.099159      1.559935
  H      -2.623401     -0.395459     -0.235026
  H      -4.305511     -0.728800     -0.634895
  H      -3.125804     -2.807587      0.027743
  H      -4.472702     -2.443999      1.123950
  H      -8.717667     -5.326545      4.735450
  H      -7.675112     -6.400331      3.814465
  H      -7.060854     -5.060656      6.503423
  H      -5.773770     -5.682589      5.477212
  H      -6.329714     -7.366364      7.117935
  H      -6.791288     -7.963371      5.515512
  H      -9.190672     -7.408024      5.988325
  H      -8.718971     -6.733318      7.574167
  H      -6.546765     -3.136913      5.375011
  H      -8.237304     -2.983473      4.946523
  H      -7.009661     -0.875291      4.447331
  H      -5.923402     -1.750601      3.358297
  H      -7.640798     -0.644759      2.007129
  H      -8.934170     -1.370124      2.972358
  H      -6.937197     -2.875602      1.193957
  H      -8.666011     -2.670000      0.885104
  H      -8.333697     -4.920688      1.865360
  H      -9.194209     -3.904619      3.004656
  H      -4.463040     -4.589169      6.989620
  H      -4.232480     -6.272412      7.468226
  H      -2.706278     -5.511075      9.332713
  H      -2.953103     -3.832501      8.830559
  H      -5.194322     -5.750196      9.693704
  H      -5.401736     -4.051575      9.239718
  H      -3.930878     -3.361010     11.169715
  H      -5.406804     -4.235083     11.677338
  H      -2.072060     -7.524935      6.771224
  H      -1.450193     -6.431569      7.974777
  H      -0.378376     -6.412181      5.108774
  H       0.342674     -7.379015      6.392380
  H       1.234271     -5.495310      7.488626
  H       1.149143     -4.821495      5.860423
  H       0.064536     -3.145196      7.148269
  H      -0.672422     -4.302310      8.246237
  H      -2.328012     -3.235427      6.674805
  H      -1.438458     -3.908659      5.306425
  N      -4.240531     -2.931928      5.058597
  N      -4.324961     -2.073662      5.927555
  H      -4.680006     -1.162948      5.568669
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873198024644
  N      -2.635114     -3.562358      2.625881
  C      -1.879160     -4.529011      1.804365
  C      -2.195391     -5.966610      2.175691
  N      -3.621666     -6.059058      2.546868
  C      -4.529318     -5.880039      1.402526
  C      -5.900189     -5.491858      1.916898
  N      -5.812471     -4.595698      3.085367
  Mo     -3.994623     -4.315314      3.879771
  N      -3.131200     -5.672594      5.081408
  C      -3.235889     -7.085176      4.712046
  C      -3.940256     -7.237398      3.373195
  H      -3.791775     -7.656237      5.476138
  H      -2.229999     -7.534438      4.666339
  H      -5.029150     -7.255240      3.512740
  H      -3.640948     -8.172746      2.870130
  H      -6.428256     -4.995871      1.088481
  H      -6.491846     -6.391060      2.163045
  H      -4.120670     -5.068923      0.786620
  H      -4.577619     -6.792567      0.783629
  H      -0.794339     -4.383614      1.929574
  H      -2.093499     -4.357825      0.736373
  H      -1.604757     -6.271444      3.046716
  H      -1.957034     -6.650606      1.343449
  C      -2.552405     -2.168528      2.049765
  C      -1.088997     -1.859006      1.650675
  C      -0.055962     -1.976250      2.770325
  C       1.372588     -1.835851      2.241671
  C       2.440293     -2.291521      3.217056
  Cl      2.374633     -4.091074      3.468598
  C      -3.039569     -1.122561      3.063729
  C      -3.117472      0.295173      2.487861
  C      -4.036502      0.336868      1.264739
  C      -3.601894     -0.686022      0.213755
  C      -3.481429     -2.092759      0.810316
  C      -7.188346     -4.289629      3.633834
  C      -7.663958     -5.509257      4.466238
  C      -6.846568     -5.794912      5.721212
  C      -7.031629     -7.204908      6.291623
  C      -8.443814     -7.447372      6.795161
  Cl     -8.595880     -9.085865      7.538666
  C      -7.222475     -3.026733      4.511439
  C      -6.947829     -1.733884      3.743187
  C      -7.909720     -1.548051      2.569260
  C      -7.913259     -2.790111      1.676005
  C      -8.215887     -4.042499      2.498387
  C      -2.541625     -5.400474      6.441857
  C      -3.735323     -5.290403      7.422889
  C      -3.426554     -4.832300      8.846722
  C      -4.699469     -4.778129      9.692526
  C      -4.472894     -4.330272     11.123999
  Cl     -3.453493     -5.509210     12.049272
  C      -1.593628     -6.536956      6.893175
  C      -0.230931     -6.450700      6.205666
  C       0.538350     -5.206611      6.697020
  C      -0.427426     -4.120236      7.196651
  C      -1.712620     -4.079194      6.364914
  H      -0.791160     -2.508315      0.812805
  H      -1.064648     -0.840727      1.238823
  H      -0.160067     -2.948834      3.276243
  H      -0.233938     -1.213907      3.545272
  H       1.487430     -2.404359      1.304536
  H       1.581996     -0.780835      1.993217
  H       2.318978     -1.845106      4.212027
  H       3.450769     -2.086632      2.846815
  H      -4.057247     -1.402503      3.363972
  H      -2.414153     -1.153566      3.966990
  H      -2.115201      0.665738      2.218660
  H      -3.492855      0.974473      3.268662
  H      -4.055195      1.347671      0.830570
  H      -5.069272      0.109912      1.584227
  H      -2.639031     -0.379086     -0.225866
  H      -4.323164     -0.711661     -0.617560
  H      -3.136969     -2.791802      0.032299
  H      -4.480382     -2.434144      1.134451
  H      -8.717371     -5.327607      4.731885
  H      -7.669734     -6.402629      3.818543
  H      -7.067911     -5.053281      6.505252
  H      -5.774805     -5.672454      5.485011
  H      -6.329268     -7.356235      7.125891
  H      -6.786367     -7.957001      5.523677
  H      -9.187817     -7.409864      5.990683
  H      -8.721980     -6.725878      7.574252
  H      -6.551433     -3.132442      5.369914
  H      -8.240149     -2.981087      4.934132
  H      -7.008873     -0.874908      4.430409
  H      -5.920468     -1.756192      3.348538
  H      -7.635431     -0.654187      1.988017
  H      -8.930221     -1.376574      2.953281
  H      -6.928399     -2.889324      1.186351
  H      -8.656196     -2.684273      0.871084
  H      -8.327730     -4.930820      1.862009
  H      -9.190865     -3.910004      2.995028
  H      -4.466249     -4.594235      6.987517
  H      -4.229627     -6.276701      7.465699
  H      -2.709301     -5.510097      9.332835
  H      -2.964303     -3.832124      8.832756
  H      -5.196166     -5.762209      9.692266
  H      -5.411706     -4.063772      9.241269
  H      -3.941745     -3.371140     11.172663
  H      -5.414661     -4.251030     11.678722
  H      -2.063114     -7.520787      6.770860
  H      -1.447554     -6.426929      7.977416
  H      -0.373893     -6.389607      5.113132
  H       0.351069     -7.365225      6.388003
  H       1.226639     -5.486216      7.508775
  H       1.158359     -4.808988      5.880935
  H       0.057226     -3.133163      7.155878
  H      -0.678621     -4.290292      8.254301
  H      -2.333959     -3.231497      6.677512
  H      -1.438348     -3.902005      5.312200
  N      -4.243029     -2.932443      5.060419
  N      -4.333618     -2.080056      5.934589
  H      -4.695637     -1.169823      5.580957
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873234659220
  N      -2.635908     -3.556231      2.629304
  C      -1.878850     -4.520905      1.806807
  C      -2.189444     -5.958689      2.181360
  N      -3.615688     -6.054857      2.552810
  C      -4.523240     -5.880351      1.407410
  C      -5.895103     -5.494085      1.920576
  N      -5.809321     -4.594320      3.086655
  Mo     -3.993046     -4.311292      3.884477
  N      -3.125669     -5.666804      5.085643
  C      -3.226144     -7.080231      4.717417
  C      -3.930263     -7.234922      3.378680
  H      -3.779724     -7.651653      5.482797
  H      -2.219243     -7.527222      4.671562
  H      -5.019017     -7.257349      3.518598
  H      -3.627098     -8.168609      2.874936
  H      -6.425189     -5.001897      1.091217
  H      -6.483658     -6.394509      2.169606
  H      -4.116777     -5.070540      0.788429
  H      -4.569658     -6.795022      0.791550
  H      -0.794215     -4.371837      1.928534
  H      -2.096896     -4.351563      0.739136
  H      -1.597377     -6.258468      3.053123
  H      -1.948709     -6.644231      1.351120
  C      -2.556302     -2.162136      2.053985
  C      -1.095460     -1.853672      1.644664
  C      -0.053577     -1.974574      2.756149
  C       1.372049     -1.869920      2.210914
  C       2.441060     -2.337796      3.178871
  Cl      2.344351     -4.133927      3.444992
  C      -3.033834     -1.115682      3.071540
  C      -3.114954      0.301911      2.495671
  C      -4.043315      0.343404      1.279637
  C      -3.617084     -0.679268      0.225054
  C      -3.492577     -2.086241      0.820394
  C      -7.186425     -4.287229      3.630429
  C      -7.664154     -5.504786      4.464750
  C      -6.847475     -5.790805      5.720335
  C      -7.029276     -7.203157      6.285908
  C      -8.441655     -7.450057      6.786713
  Cl     -8.592026     -9.091221      7.524723
  C      -7.223852     -3.022118      4.504143
  C      -6.944913     -1.732222      3.732326
  C      -7.902834     -1.549417      2.554812
  C      -7.904663     -2.794376      1.665498
  C      -8.210404     -4.043908      2.491070
  C      -2.540202     -5.393929      6.448110
  C      -3.736799     -5.292861      7.426370
  C      -3.432783     -4.839845      8.852603
  C      -4.706909     -4.793816      9.696864
  C      -4.482827     -4.351530     11.130679
  Cl     -3.461069     -5.531873     12.051725
  C      -1.587207     -6.527135      6.897660
  C      -0.224654     -6.431312      6.211412
  C       0.538531     -5.187801      6.712671
  C      -0.433208     -4.105009      7.209639
  C      -1.717707     -4.068571      6.376743
  H      -0.805319     -2.500697      0.802349
  H      -1.073026     -0.834426      1.234960
  H      -0.171859     -2.937127      3.278447
  H      -0.209516     -1.197187      3.521031
  H       1.463213     -2.451854      1.279390
  H       1.600646     -0.822681      1.947140
  H       2.339044     -1.882131      4.171863
  H       3.451264     -2.154725      2.796600
  H      -4.049184     -1.392910      3.381428
  H      -2.400896     -1.147543      3.969806
  H      -2.114439      0.671657      2.218447
  H      -3.483384      0.982294      3.278825
  H      -4.065922      1.354256      0.845633
  H      -5.073616      0.116396      1.607252
  H      -2.657424     -0.372567     -0.221801
  H      -4.344689     -0.704129     -0.600780
  H      -3.151255     -2.785104      0.040655
  H      -4.489543     -2.428893      1.149306
  H      -8.717463     -5.321275      4.729630
  H      -7.671769     -6.399340      3.818591
  H      -7.072121     -5.051990      6.506225
  H      -5.775571     -5.664155      5.486370
  H      -6.327304     -7.357083      7.120039
  H      -6.782098     -7.951573      5.514846
  H      -9.184434     -7.411425      5.981105
  H      -8.722553     -6.731364      7.567458
  H      -6.558643     -3.125323      5.367334
  H      -8.244009     -2.974688      4.920840
  H      -7.006968     -0.870381      4.416044
  H      -5.916208     -1.757117      3.340731
  H      -7.626641     -0.657353      1.971647
  H      -8.924396     -1.376064      2.935366
  H      -6.918451     -2.895954      1.178989
  H      -8.644910     -2.690480      0.857811
  H      -8.321053     -4.934406      1.857338
  H      -9.186775     -3.909778      2.984578
  H      -4.468933     -4.596929      6.992304
  H      -4.227411     -6.281241      7.462693
  H      -2.713882     -5.517078      9.337064
  H      -2.973944     -3.837946      8.843735
  H      -5.200251     -5.779622      9.692624
  H      -5.421741     -4.080325      9.248321
  H      -3.954282     -3.391216     11.184304
  H      -5.425234     -4.277252     11.685050
  H      -2.052069     -7.512911      6.773058
  H      -1.442303     -6.418479      7.982279
  H      -0.367869     -6.361882      5.119235
  H       0.361431     -7.344728      6.386016
  H       1.220660     -5.469401      7.529008
  H       1.164776     -4.787532      5.902634
  H       0.046852     -3.115647      7.169290
  H      -0.684519     -4.275680      8.267284
  H      -2.342958     -3.224541      6.691381
  H      -1.443630     -3.886096      5.324779
  N      -4.247256     -2.930795      5.066221
  N      -4.341707     -2.084268      5.946083
  H      -4.710286     -1.174542      5.596592
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873254033804
  N      -2.636454     -3.552396      2.630340
  C      -1.879553     -4.515070      1.805370
  C      -2.185195     -5.953499      2.181508
  N      -3.610873     -6.053415      2.554149
  C      -4.519372     -5.881220      1.409106
  C      -5.891754     -5.497321      1.922493
  N      -5.806996     -4.595490      3.087161
  Mo     -3.991899     -4.309289      3.885249
  N      -3.120905     -5.663035      5.086347
  C      -3.217327     -7.077022      4.718582
  C      -3.922099     -7.234038      3.380433
  H      -3.768355     -7.649509      5.484960
  H      -2.209244     -7.521247      4.672102
  H      -5.010591     -7.259117      3.521919
  H      -3.617432     -8.167060      2.876455
  H      -6.423946     -5.008409      1.092603
  H      -6.477677     -6.399010      2.173276
  H      -4.115211     -5.071236      0.788926
  H      -4.564708     -6.796269      0.793700
  H      -0.794873     -4.363716      1.923697
  H      -2.101084     -4.346407      0.738276
  H      -1.591124     -6.250102      3.052964
  H      -1.942755     -6.639163      1.351875
  C      -2.559087     -2.157346      2.057191
  C      -1.100028     -1.849295      1.641316
  C      -0.052844     -1.977181      2.747197
  C       1.370955     -1.897151      2.192766
  C       2.438138     -2.379216      3.155497
  Cl      2.315781     -4.173439      3.424958
  C      -3.029588     -1.111865      3.078684
  C      -3.112692      0.306561      2.505144
  C      -4.046433      0.350071      1.293292
  C      -3.626326     -0.671354      0.235008
  C      -3.500595     -2.079190      0.828008
  C      -7.184427     -4.288025      3.629518
  C      -7.663320     -5.504488      4.464707
  C      -6.845628     -5.792208      5.719280
  C      -7.026454     -7.205684      6.282187
  C      -8.439300     -7.454658      6.780806
  Cl     -8.590418     -9.098512      7.512654
  C      -7.222724     -3.022385      4.502265
  C      -6.942101     -1.733248      3.729662
  C      -7.898611     -1.551036      2.550883
  C      -7.900713     -2.796883      1.662732
  C      -8.207332     -4.045580      2.489219
  C      -2.537974     -5.388445      6.450011
  C      -3.736706     -5.291892      7.425810
  C      -3.437390     -4.840342      8.853412
  C      -4.714307     -4.797634      9.693537
  C      -4.496135     -4.356573     11.128730
  Cl     -3.475218     -5.535889     12.052154
  C      -1.581309     -6.518243      6.900273
  C      -0.218135     -6.416348      6.216453
  C       0.539679     -5.172300      6.724227
  C      -0.437574     -4.091962      7.216366
  C      -1.720338     -4.060167      6.380718
  H      -0.816056     -2.492451      0.793915
  H      -1.078015     -0.828125      1.236377
  H      -0.181610     -2.934112      3.277375
  H      -0.192958     -1.191878      3.507187
  H       1.446360     -2.484294      1.262979
  H       1.614736     -0.854925      1.922870
  H       2.348730     -1.920893      4.148523
  H       3.448867     -2.211819      2.767437
  H      -4.043433     -1.387231      3.394789
  H      -2.391471     -1.146175      3.973424
  H      -2.113284      0.676886      2.224460
  H      -3.477654      0.986009      3.290758
  H      -4.070971      1.361586      0.860873
  H      -5.075340      0.123218      1.625527
  H      -2.668517     -0.365191     -0.216212
  H      -4.358223     -0.693815     -0.587110
  H      -3.162729     -2.777953      0.046564
  H      -4.496538     -2.421421      1.160485
  H      -8.715883     -5.318580      4.730963
  H      -7.674495     -6.399483      3.819055
  H      -7.069863     -5.054726      6.506639
  H      -5.773903     -5.664598      5.485054
  H      -6.325143     -7.361609      7.116488
  H      -6.778435     -7.952099      5.509354
  H      -9.181076     -7.413174      5.974389
  H      -8.721394     -6.738776      7.563725
  H      -6.560273     -3.125026      5.367577
  H      -8.243895     -2.974218      4.916542
  H      -7.004738     -0.870596      4.412366
  H      -5.913019     -1.758532      3.338890
  H      -7.620641     -0.659864      1.967124
  H      -8.920474     -1.375923      2.929879
  H      -6.914426     -2.899279      1.176530
  H      -8.640376     -2.693203      0.854462
  H      -8.318098     -4.936773      1.856448
  H      -9.183990     -3.910889      2.982095
  H      -4.469070     -4.596065      6.991712
  H      -4.225400     -6.281332      7.458400
  H      -2.718555     -5.516610      9.339366
  H      -2.980254     -3.837604      8.846850
  H      -5.206031     -5.784305      9.686687
  H      -5.429361     -4.085165      9.243652
  H      -3.969834     -3.395198     11.185386
  H      -5.440624     -4.284965     11.679920
  H      -2.042518     -7.505614      6.775243
  H      -1.437918     -6.409255      7.985162
  H      -0.359011     -6.343447      5.124133
  H       0.370488     -7.328559      6.389003
  H       1.216477     -5.453958      7.545000
  H       1.171328     -4.770722      5.919008
  H       0.039047     -3.100908      7.176313
  H      -0.690924     -4.262128      8.273676
  H      -2.348587     -3.218327      6.695285
  H      -1.445520     -3.875530      5.329193
  N      -4.249594     -2.930353      5.067688
  N      -4.345445     -2.088605      5.952366
  H      -4.716110     -1.178164      5.606245
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873266410189
  N      -2.636512     -3.550910      2.631626
  C      -1.880797     -4.512743      1.804379
  C      -2.183573     -5.951486      2.181637
  N      -3.609024     -6.053619      2.554422
  C      -4.518035     -5.882130      1.409738
  C      -5.890698     -5.500026      1.923277
  N      -5.806794     -4.595566      3.085960
  Mo     -3.992693     -4.308362      3.884487
  N      -3.120027     -5.660915      5.086517
  C      -3.213887     -7.075120      4.719099
  C      -3.919127     -7.233789      3.381520
  H      -3.763259     -7.648483      5.486045
  H      -2.204885     -7.517298      4.672291
  H      -5.007466     -7.259264      3.524269
  H      -3.614767     -8.167087      2.877913
  H      -6.424559     -5.014910      1.092283
  H      -6.474655     -6.402445      2.176253
  H      -4.115205     -5.071325      0.789732
  H      -4.562713     -6.796686      0.793514
  H      -0.795891     -4.360747      1.919681
  H      -2.105150     -4.344521      0.737821
  H      -1.588599     -6.245970      3.053240
  H      -1.939578     -6.637225      1.352517
  C      -2.560493     -2.155205      2.059751
  C      -1.102168     -1.845889      1.641966
  C      -0.053372     -1.978088      2.745930
  C       1.370171     -1.907874      2.189160
  C       2.434780     -2.400043      3.149433
  Cl      2.300129     -4.194458      3.412707
  C      -3.029008     -1.110712      3.083082
  C      -3.113115      0.308333      2.511373
  C      -4.047521      0.352938      1.300042
  C      -3.628953     -0.667529      0.240118
  C      -3.503585     -2.075793      0.831942
  C      -7.184303     -4.288505      3.628300
  C      -7.662714     -5.504328      4.464558
  C      -6.842388     -5.792666      5.717265
  C      -7.019936     -7.207027      6.278812
  C      -8.432424     -7.460190      6.776556
  Cl     -8.580873     -9.107007      7.502218
  C      -7.223332     -3.022507      4.500751
  C      -6.943032     -1.733354      3.727928
  C      -7.899955     -1.551868      2.549195
  C      -7.902469     -2.798087      1.661497
  C      -8.207832     -4.046764      2.488470
  C      -2.536652     -5.385670      6.450019
  C      -3.735595     -5.288381      7.425361
  C      -3.437338     -4.837880      8.853574
  C      -4.716391     -4.791702      9.690240
  C      -4.502052     -4.350725     11.126001
  Cl     -3.486613     -5.531774     12.053300
  C      -1.580492     -6.515535      6.900417
  C      -0.216967     -6.414090      6.217302
  C       0.541188     -5.171321      6.727882
  C      -0.436315     -4.089727      7.217017
  C      -1.718422     -4.057735      6.380411
  H      -0.820494     -2.485626      0.791170
  H      -1.080836     -0.823106      1.241173
  H      -0.186526     -2.933263      3.278133
  H      -0.186939     -1.190145      3.504404
  H       1.439885     -2.494175      1.258287
  H       1.621557     -0.867251      1.920056
  H       2.349202     -1.944592      4.144148
  H       3.446416     -2.238156      2.761366
  H      -4.042374     -1.385615      3.400865
  H      -2.389256     -1.146663      3.976702
  H      -2.114121      0.680358      2.231375
  H      -3.478768      0.986281      3.298012
  H      -4.072634      1.364927      0.868746
  H      -5.076183      0.125766      1.632988
  H      -2.671479     -0.361605     -0.211961
  H      -4.362070     -0.688414     -0.580962
  H      -3.167029     -2.774859      0.050182
  H      -4.499386     -2.417288      1.165509
  H      -8.714254     -5.316438      4.733485
  H      -7.677368     -6.399617      3.819276
  H      -7.065926     -5.056232      6.505848
  H      -5.771296     -5.663387      5.481213
  H      -6.318518     -7.362578      7.113081
  H      -6.770244     -7.951911      5.504989
  H      -9.174057     -7.416869      5.970087
  H      -8.715998     -6.747786      7.562120
  H      -6.561710     -3.124815      5.366713
  H      -8.244801     -2.974460      4.914336
  H      -7.006200     -0.870482      4.410294
  H      -5.914169     -1.757944      3.336598
  H      -7.621239     -0.661229      1.964903
  H      -8.921767     -1.375883      2.927868
  H      -6.916689     -2.900040      1.174190
  H      -8.642897     -2.694780      0.853864
  H      -8.318668     -4.938218      1.856126
  H      -9.184302     -3.912452      2.981894
  H      -4.466539     -4.590799      6.991724
  H      -4.225862     -6.277108      7.456467
  H      -2.721201     -5.515793      9.341290
  H      -2.977469     -3.836386      8.847608
  H      -5.210768     -5.777088      9.681935
  H      -5.428453     -4.077605      9.238093
  H      -3.974087     -3.390337     11.184022
  H      -5.448260     -4.277170     11.673985
  H      -2.042261     -7.502719      6.775885
  H      -1.436948     -6.406400      7.985335
  H      -0.356021     -6.340079      5.124858
  H       0.370573     -7.327026      6.390007
  H       1.214600     -5.454323      7.550988
  H       1.176651     -4.770867      5.925041
  H       0.040959     -3.098977      7.176714
  H      -0.691180     -4.258528      8.274195
  H      -2.345862     -3.215555      6.695567
  H      -1.443601     -3.872845      5.328932
  N      -4.252911     -2.930108      5.067076
  N      -4.349339     -2.091731      5.955049
  H      -4.719172     -1.179920      5.611598
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873274678723
  N      -2.637287     -3.550357      2.631033
  C      -1.883854     -4.511339      1.800675
  C      -2.183375     -5.950279      2.179326
  N      -3.607978     -6.055048      2.554102
  C      -4.519226     -5.885294      1.411043
  C      -5.891674     -5.505165      1.926178
  N      -5.807732     -4.597135      3.085851
  Mo     -3.993544     -4.308722      3.883074
  N      -3.117917     -5.659203      5.086547
  C      -3.207536     -7.073478      4.718903
  C      -3.914745     -7.234577      3.382810
  H      -3.753844     -7.649070      5.486409
  H      -2.197017     -7.512037      4.670579
  H      -5.002748     -7.261156      3.527948
  H      -3.610523     -8.168148      2.879627
  H      -6.428103     -5.024571      1.094185
  H      -6.473333     -6.408091      2.182827
  H      -4.118722     -5.073526      0.790732
  H      -4.563504     -6.799517      0.794269
  H      -0.798585     -4.358674      1.911813
  H      -2.112244     -4.343591      0.734929
  H      -1.586667     -6.242630      3.050492
  H      -1.938682     -6.636030      1.350413
  C      -2.561130     -2.153799      2.060997
  C      -1.103092     -1.845603      1.641240
  C      -0.053422     -1.983452      2.743582
  C       1.370244     -1.922271      2.185705
  C       2.430906     -2.427776      3.143358
  Cl      2.281381     -4.222587      3.396498
  C      -3.026337     -1.110245      3.086948
  C      -3.109103      0.309929      2.517972
  C      -4.044349      0.358115      1.307414
  C      -3.629108     -0.661464      0.245242
  C      -3.506175     -2.070767      0.834844
  C      -7.185111     -4.289297      3.627991
  C      -7.665272     -5.503968      4.464880
  C      -6.844845     -5.793603      5.717123
  C      -7.022103     -7.208501      6.277164
  C      -8.435330     -7.464064      6.771700
  Cl     -8.583944     -9.113485      7.491261
  C      -7.223863     -3.022575      4.499764
  C      -6.941298     -1.734179      3.726622
  C      -7.897631     -1.552335      2.547236
  C      -7.901808     -2.799209      1.660446
  C      -8.208412     -4.047134      2.488028
  C      -2.534501     -5.382160      6.449702
  C      -3.733301     -5.290643      7.425782
  C      -3.436733     -4.839069      8.854201
  C      -4.716878     -4.796548      9.689440
  C      -4.506652     -4.354042     11.125217
  Cl     -3.488562     -5.530755     12.055029
  C      -1.572686     -6.506973      6.900147
  C      -0.209097     -6.398543      6.218084
  C       0.542487     -5.152743      6.730979
  C      -0.441143     -4.075278      7.217078
  C      -1.722790     -4.050186      6.379317
  H      -0.824450     -2.483314      0.787939
  H      -1.080692     -0.821603      1.243895
  H      -0.191376     -2.937621      3.276060
  H      -0.180967     -1.194102      3.501505
  H       1.435124     -2.505075      1.252296
  H       1.630149     -0.882736      1.920659
  H       2.348720     -1.977130      4.140527
  H       3.443927     -2.271961      2.756472
  H      -4.039660     -1.383974      3.405653
  H      -2.385048     -1.149195      3.979316
  H      -2.110006      0.682039      2.238661
  H      -3.474273      0.986332      3.306177
  H      -4.068085      1.370857      0.877891
  H      -5.073015      0.132205      1.641008
  H      -2.671600     -0.356928     -0.207560
  H      -4.363545     -0.679195     -0.574699
  H      -3.172610     -2.769919      0.051972
  H      -4.502175     -2.410079      1.169845
  H      -8.715963     -5.312982      4.734808
  H      -7.682926     -6.399391      3.819902
  H      -7.068128     -5.057824      6.506324
  H      -5.773790     -5.664239      5.480921
  H      -6.322336     -7.363861      7.112723
  H      -6.770096     -7.952490      5.503263
  H      -9.175470     -7.418230      5.964026
  H      -8.720751     -6.754776      7.559370
  H      -6.563265     -3.125467      5.366389
  H      -8.245703     -2.972999      4.912081
  H      -7.004073     -0.870874      4.408364
  H      -5.912452     -1.760131      3.335656
  H      -7.616439     -0.662954      1.962221
  H      -8.919314     -1.373928      2.924913
  H      -6.916335     -2.902415      1.172896
  H      -8.642384     -2.695478      0.853029
  H      -8.319995     -4.938718      1.856086
  H      -9.184814     -3.911571      2.981209
  H      -4.467697     -4.596312      6.993106
  H      -4.219051     -6.281561      7.456869
  H      -2.718778     -5.514493      9.342711
  H      -2.979992     -3.836198      8.847968
  H      -5.208125     -5.783451      9.680533
  H      -5.430438     -4.084917      9.235786
  H      -3.982364     -3.391675     11.183409
  H      -5.454136     -4.283751     11.671372
  H      -2.029332     -7.496488      6.775666
  H      -1.429894     -6.397195      7.985101
  H      -0.346541     -6.324499      5.125568
  H       0.382382     -7.308818      6.391498
  H       1.214255     -5.433191      7.556275
  H       1.179188     -4.749907      5.930343
  H       0.031466     -3.082328      7.176523
  H      -0.696975     -4.244163      8.273953
  H      -2.354375     -3.211119      6.694655
  H      -1.448955     -3.864202      5.327893
  N      -4.254277     -2.929980      5.065737
  N      -4.350595     -2.094377      5.956548
  H      -4.717681     -1.180503      5.616174
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873280441597
  N      -2.638107     -3.549267      2.630681
  C      -1.885822     -4.509838      1.798698
  C      -2.183988     -5.948831      2.177698
  N      -3.608354     -6.054995      2.552952
  C      -4.520578     -5.885870      1.410586
  C      -5.892941     -5.507356      1.926767
  N      -5.809106     -4.597631      3.084990
  Mo     -3.994793     -4.308755      3.881863
  N      -3.118108     -5.658690      5.085845
  C      -3.206152     -7.072790      4.717726
  C      -3.913807     -7.234504      3.382108
  H      -3.751313     -7.649759      5.485068
  H      -2.194928     -7.509723      4.668816
  H      -5.001750     -7.261588      3.527748
  H      -3.609397     -8.168131      2.879080
  H      -6.430861     -5.028832      1.094476
  H      -6.473221     -6.410607      2.185369
  H      -4.121321     -5.073136      0.790618
  H      -4.564174     -6.799766      0.793277
  H      -0.800427     -4.356888      1.907877
  H      -2.116266     -4.342071      0.733372
  H      -1.586933     -6.240354      3.048933
  H      -1.938797     -6.634510      1.348864
  C      -2.561434     -2.152074      2.062050
  C      -1.103065     -1.843848      1.643205
  C      -0.054267     -1.982999      2.746214
  C       1.370079     -1.923334      2.189687
  C       2.428089     -2.437095      3.145995
  Cl      2.272164     -4.232800      3.389236
  C      -3.027045     -1.109673      3.089212
  C      -3.108879      0.311258      2.522002
  C      -4.043368      0.361415      1.310907
  C      -3.628089     -0.657192      0.247773
  C      -3.506213     -2.067227      0.835762
  C      -7.186419     -4.290385      3.627622
  C      -7.665289     -5.504773      4.465631
  C      -6.842613     -5.793589      5.716655
  C      -7.016656     -7.208798      6.276863
  C      -8.428799     -7.467493      6.772815
  Cl     -8.573118     -9.117879      7.491024
  C      -7.225609     -3.022923      4.498479
  C      -6.943230     -1.735073      3.724406
  C      -7.899777     -1.554402      2.544887
  C      -7.904044     -2.802091      1.659205
  C      -8.210327     -4.049371      2.487846
  C      -2.534027     -5.381873      6.448489
  C      -3.732942     -5.288094      7.424363
  C      -3.436221     -4.835307      8.852450
  C      -4.716898     -4.789420      9.686753
  C      -4.507093     -4.345699     11.122126
  Cl     -3.491901     -5.523177     12.054072
  C      -1.574109     -6.507852      6.899935
  C      -0.209842     -6.401596      6.218672
  C       0.543276     -5.156930      6.731876
  C      -0.439052     -4.077403      7.216007
  C      -1.720038     -4.051249      6.377124
  H      -0.824128     -2.481346      0.789882
  H      -1.080224     -0.819648      1.246521
  H      -0.193592     -2.937322      3.278059
  H      -0.181503     -1.193768      3.504221
  H       1.434457     -2.501755      1.253576
  H       1.633592     -0.883377      1.929950
  H       2.346084     -1.991410      4.145403
  H       3.442126     -2.282744      2.761216
  H      -4.040685     -1.383875      3.406509
  H      -2.386228     -1.150021      3.981805
  H      -2.109521      0.683534      2.243969
  H      -3.474661      0.986537      3.310903
  H      -4.066056      1.374673      0.882571
  H      -5.072362      0.135662      1.643574
  H      -2.670207     -0.352557     -0.204127
  H      -4.362139     -0.673595     -0.572536
  H      -3.173101     -2.765740      0.052174
  H      -4.502440     -2.406179      1.170383
  H      -8.715457     -5.313405      4.737271
  H      -7.683865     -6.400302      3.820928
  H      -7.065608     -5.058167      6.506225
  H      -5.772084     -5.662905      5.478604
  H      -6.315736     -7.362229      7.111851
  H      -6.763704     -7.952447      5.502967
  H      -9.170007     -7.422349      5.966082
  H      -8.714650     -6.759622      7.561592
  H      -6.564577     -3.125318      5.364856
  H      -8.247405     -2.973265      4.910770
  H      -7.006166     -0.871291      4.405488
  H      -5.914415     -1.761228      3.333516
  H      -7.618524     -0.665670      1.958921
  H      -8.921403     -1.375680      2.922509
  H      -6.918685     -2.905636      1.171510
  H      -8.644996     -2.699138      0.852035
  H      -8.321809     -4.941366      1.856450
  H      -9.186617     -3.913505      2.981120
  H      -4.466878     -4.593898      6.990752
  H      -4.219503     -6.278573      7.456868
  H      -2.719837     -5.511516      9.342144
  H      -2.977659     -3.833290      8.845265
  H      -5.209968     -5.775411      9.678258
  H      -5.428476     -4.076786      9.231555
  H      -3.981084     -3.384227     11.179567
  H      -5.454954     -4.273086     11.667313
  H      -2.031880     -7.496838      6.775320
  H      -1.431963     -6.398021      7.984943
  H      -0.346456     -6.327457      5.126084
  H       0.380135     -7.312694      6.392840
  H       1.213227     -5.438331      7.558334
  H       1.181903     -4.755783      5.931925
  H       0.035178     -3.085260      7.174880
  H      -0.696415     -4.244791      8.272719
  H      -2.350718     -3.211082      6.691221
  H      -1.445137     -3.866986      5.325753
  N      -4.256434     -2.930424      5.064320
  N      -4.354186     -2.096676      5.956518
  H      -4.718919     -1.181282      5.618161
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873285238503
  N      -2.639973     -3.547650      2.630690
  C      -1.888682     -4.507606      1.797074
  C      -2.184566     -5.946610      2.176940
  N      -3.608619     -6.055001      2.552721
  C      -4.521936     -5.887590      1.410965
  C      -5.894446     -5.511603      1.928181
  N      -5.811186     -4.599205      3.084274
  Mo     -3.996753     -4.309126      3.881326
  N      -3.117891     -5.657871      5.085896
  C      -3.203423     -7.071911      4.717518
  C      -3.911640     -7.234786      3.382486
  H      -3.746738     -7.650593      5.484895
  H      -2.191234     -7.506631      4.667800
  H      -4.999466     -7.263470      3.528685
  H      -3.606105     -8.168204      2.879677
  H      -6.434509     -5.036151      1.095491
  H      -6.472330     -6.415543      2.189647
  H      -4.124705     -5.073828      0.790925
  H      -4.564048     -6.801549      0.793648
  H      -0.803245     -4.353714      1.903843
  H      -2.121737     -4.340165      0.732179
  H      -1.587005     -6.236458      3.048400
  H      -1.938458     -6.632482      1.348528
  C      -2.562038     -2.149559      2.064286
  C      -1.103197     -1.841883      1.646478
  C      -0.055096     -1.984228      2.749753
  C       1.369838     -1.927881      2.194057
  C       2.424319     -2.455833      3.146731
  Cl      2.257417     -4.252709      3.374197
  C      -3.027445     -1.108539      3.093077
  C      -3.107129      0.313413      2.528055
  C      -4.041136      0.366663      1.316683
  C      -3.626622     -0.650860      0.252207
  C      -3.506381     -2.061990      0.837936
  C      -7.188779     -4.291525      3.625980
  C      -7.667512     -5.504702      4.465802
  C      -6.843930     -5.792029      5.716674
  C      -7.014949     -7.207633      6.276790
  C      -8.426387     -7.469571      6.772874
  Cl     -8.566840     -9.120815      7.489927
  C      -7.228773     -3.022539      4.494563
  C      -6.945351     -1.736224      3.718357
  C      -7.900806     -1.557556      2.537625
  C      -7.904863     -2.807021      1.654432
  C      -8.212304     -4.052541      2.485281
  C      -2.532996     -5.380513      6.447715
  C      -3.731572     -5.287490      7.424326
  C      -3.434374     -4.832882      8.851752
  C      -4.714392     -4.787201      9.687149
  C      -4.503325     -4.342196     11.121903
  Cl     -3.486420     -5.518322     12.053608
  C      -1.572067     -6.505729      6.899135
  C      -0.207928     -6.398191      6.217608
  C       0.544268     -5.153125      6.730809
  C      -0.438728     -4.073746      7.213936
  C      -1.719835     -4.049442      6.375032
  H      -0.824437     -2.478674      0.792645
  H      -1.079181     -0.817203      1.251156
  H      -0.197107     -2.938797      3.280489
  H      -0.180901     -1.195511      3.508465
  H       1.431648     -2.499156      1.253459
  H       1.639578     -0.887471      1.942832
  H       2.344207     -2.018301      4.149884
  H       3.439557     -2.304473      2.763979
  H      -4.041586     -1.382709      3.408755
  H      -2.387220     -1.150993      3.985946
  H      -2.107191      0.684679      2.250864
  H      -3.472390      0.987877      3.317893
  H      -4.062023      1.380581      0.889833
  H      -5.070568      0.141757      1.648517
  H      -2.668244     -0.346443     -0.198780
  H      -4.360301     -0.665290     -0.568467
  H      -3.173919     -2.759476      0.053186
  H      -4.502945     -2.400525      1.171880
  H      -8.717420     -5.312550      4.737855
  H      -7.686519     -6.400858      3.822116
  H      -7.067875     -5.057016      6.506308
  H      -5.773672     -5.659625      5.478056
  H      -6.313540     -7.359072      7.111777
  H      -6.760209     -7.950831      5.503068
  H      -9.167951     -7.425407      5.966413
  H      -8.713477     -6.762976      7.562331
  H      -6.568315     -3.123784      5.361520
  H      -8.250980     -2.972100      4.905629
  H      -7.008654     -0.871160      4.397772
  H      -5.916107     -1.763508      3.328746
  H      -7.618950     -0.670127      1.950009
  H      -8.922626     -1.377919      2.914270
  H      -6.919180     -2.912076      1.167769
  H      -8.645336     -2.705363      0.846658
  H      -8.323741     -4.945555      1.855290
  H      -9.188798     -3.915306      2.977711
  H      -4.467276     -4.595503      6.990325
  H      -4.216180     -6.278855      7.458687
  H      -2.717176     -5.508198      9.341419
  H      -2.976671     -3.830485      8.843392
  H      -5.206717     -5.773555      9.679798
  H      -5.426560     -4.075259      9.231829
  H      -3.977768     -3.380402     11.177976
  H      -5.450674     -4.269663     11.667988
  H      -2.028661     -7.495226      6.774195
  H      -1.430128     -6.395873      7.984133
  H      -0.345307     -6.323521      5.125120
  H       0.382962     -7.308786      6.391119
  H       1.213582     -5.434169      7.557921
  H       1.183361     -4.752290      5.931095
  H       0.034737     -3.081301      7.171645
  H      -0.696126     -4.240167      8.270776
  H      -2.351475     -3.209615      6.688022
  H      -1.445064     -3.866443      5.323440
  N      -4.259957     -2.931455      5.063564
  N      -4.360288     -2.100293      5.957739
  H      -4.722444     -1.183133      5.621710
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873288105373
  N      -2.642180     -3.546333      2.629670
  C      -1.892077     -4.505794      1.794463
  C      -2.185765     -5.944822      2.175254
  N      -3.609327     -6.055152      2.552067
  C      -4.523926     -5.889166      1.411168
  C      -5.896443     -5.515707      1.929817
  N      -5.813177     -4.601194      3.084182
  Mo     -3.998408     -4.309496      3.880384
  N      -3.116938     -5.656941      5.085151
  C      -3.200835     -7.071002      4.716933
  C      -3.910065     -7.234976      3.382647
  H      -3.742384     -7.650717      5.484778
  H      -2.188046     -7.504286      4.666279
  H      -4.997701     -7.264973      3.529878
  H      -3.603878     -8.168331      2.880084
  H      -6.439020     -5.043040      1.097188
  H      -6.471724     -6.420545      2.193909
  H      -4.128923     -5.074420      0.790937
  H      -4.564849     -6.803116      0.793746
  H      -0.806560     -4.351101      1.898799
  H      -2.127618     -4.338687      0.729993
  H      -1.587220     -6.233177      3.046519
  H      -1.939175     -6.630849      1.347097
  C      -2.562533     -2.147513      2.065511
  C      -1.102949     -1.841160      1.649340
  C      -0.056210     -1.986648      2.753534
  C       1.369811     -1.931668      2.200167
  C       2.420111     -2.474040      3.149522
  Cl      2.243163     -4.272166      3.359813
  C      -3.027659     -1.107464      3.095436
  C      -3.104772      0.315439      2.532359
  C      -4.037851      0.371680      1.320378
  C      -3.623967     -0.645040      0.254878
  C      -3.505879     -2.057187      0.838703
  C      -7.190710     -4.292894      3.625509
  C      -7.669393     -5.505177      4.466717
  C      -6.844974     -5.791918      5.717290
  C      -7.014265     -7.207873      6.277050
  C      -8.425301     -7.471551      6.773201
  Cl     -8.563996     -9.123648      7.488736
  C      -7.230948     -3.022941      4.492547
  C      -6.946889     -1.737637      3.714867
  C      -7.901337     -1.560374      2.533157
  C      -7.905435     -2.811132      1.651761
  C      -8.213956     -4.055305      2.484284
  C      -2.531661     -5.378570      6.446313
  C      -3.730146     -5.286798      7.423295
  C      -3.433085     -4.830388      8.850114
  C      -4.712599     -4.786169      9.686418
  C      -4.500730     -4.339933     11.120708
  Cl     -3.480985     -5.513859     12.052051
  C      -1.569273     -6.502551      6.897982
  C      -0.205104     -6.393208      6.216732
  C       0.545283     -5.146990      6.729579
  C      -0.439151     -4.068594      7.211994
  C      -1.720072     -4.046619      6.372730
  H      -0.824187     -2.477535      0.795197
  H      -1.077026     -0.816132      1.255065
  H      -0.200298     -2.942049      3.282253
  H      -0.182205     -1.199387      3.513702
  H       1.430409     -2.494504      1.254438
  H       1.645208     -0.890373      1.959117
  H       2.340709     -2.045614      4.156662
  H       3.436777     -2.324742      2.769774
  H      -4.042477     -1.381061      3.409485
  H      -2.388405     -1.152009      3.988889
  H      -2.104057      0.685352      2.256203
  H      -3.469442      0.989462      3.322840
  H      -4.056699      1.386175      0.894784
  H      -5.067887      0.147947      1.651135
  H      -2.664855     -0.341230     -0.194993
  H      -4.356971     -0.657459     -0.566441
  H      -3.173959     -2.753891      0.053033
  H      -4.503045     -2.394969      1.171561
  H      -8.719040     -5.312336      4.739285
  H      -7.689189     -6.401803      3.823736
  H      -7.069126     -5.057286      6.507214
  H      -5.774885     -5.658632      5.478125
  H      -6.312493     -7.358543      7.111913
  H      -6.758657     -7.950612      5.503164
  H      -9.167134     -7.427316      5.966981
  H      -8.712870     -6.766000      7.563421
  H      -6.571031     -3.123366      5.359980
  H      -8.253446     -2.971981      4.902823
  H      -7.010657     -0.871708      4.393168
  H      -5.917192     -1.765421      3.326424
  H      -7.619020     -0.673876      1.944378
  H      -8.923316     -1.379953      2.909054
  H      -6.919527     -2.917526      1.165848
  H      -8.645487     -2.710261      0.843493
  H      -8.325728     -4.949095      1.855396
  H      -9.190490     -3.916878      2.976282
  H      -4.467584     -4.596976      6.988816
  H      -4.212537     -6.279203      7.458930
  H      -2.714537     -5.504284      9.339744
  H      -2.977088     -3.827208      8.840877
  H      -5.203381     -5.773300      9.680158
  H      -5.426071     -4.075532      9.231127
  H      -3.976633     -3.377277     11.175674
  H      -5.447631     -4.268516     11.667733
  H      -2.024269     -7.492735      6.772675
  H      -1.427924     -6.392537      7.983046
  H      -0.342765     -6.318777      5.124214
  H       0.387119     -7.302908      6.390255
  H       1.214711     -5.426880      7.557003
  H       1.184071     -4.745947      5.929715
  H       0.032912     -3.075509      7.169043
  H      -0.696502     -4.234647      8.268915
  H      -2.353098     -3.207328      6.684313
  H      -1.445182     -3.864712      5.320971
  N      -4.262528     -2.932100      5.062420
  N      -4.364901     -2.103055      5.958327
  H      -4.723008     -1.183936      5.623285
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873290247660
  N      -2.644061     -3.545774      2.629353
  C      -1.894665     -4.505075      1.793269
  C      -2.186771     -5.944081      2.175004
  N      -3.610143     -6.055621      2.552202
  C      -4.525162     -5.890824      1.411441
  C      -5.897857     -5.519038      1.930536
  N      -5.814825     -4.602778      3.083598
  Mo     -4.000122     -4.309907      3.879858
  N      -3.117093     -5.656265      5.085066
  C      -3.199923     -7.070475      4.717287
  C      -3.909622     -7.235420      3.383375
  H      -3.740380     -7.650488      5.485671
  H      -2.186821     -7.503030      4.666218
  H      -4.997133     -7.266415      3.531187
  H      -3.602827     -8.168709      2.881069
  H      -6.442125     -5.048659      1.097782
  H      -6.471167     -6.424575      2.196543
  H      -4.131541     -5.075600      0.790944
  H      -4.565061     -6.804913      0.794151
  H      -0.809091     -4.349903      1.895995
  H      -2.131704     -4.338408      0.729031
  H      -1.587598     -6.231073      3.046294
  H      -1.939621     -6.630451      1.347293
  C      -2.562741     -2.146423      2.066924
  C      -1.102451     -1.840996      1.652583
  C      -0.056964     -1.989357      2.757583
  C       1.370052     -1.934537      2.206460
  C       2.416960     -2.488905      3.152678
  Cl      2.233007     -4.288188      3.347461
  C      -3.028063     -1.107043      3.097370
  C      -3.103053      0.316579      2.535771
  C      -4.034851      0.375041      1.322899
  C      -3.620831     -0.640982      0.256811
  C      -3.504650     -2.053923      0.839219
  C      -7.192448     -4.293714      3.624228
  C      -7.671311     -5.504974      4.466852
  C      -6.846390     -5.791071      5.717281
  C      -7.014643     -7.207175      6.277031
  C      -8.425463     -7.471557      6.773354
  Cl     -8.563588     -9.124055      7.488178
  C      -7.233032     -3.022903      4.489891
  C      -6.948478     -1.738409      3.710991
  C      -7.901991     -1.562520      2.528383
  C      -7.905978     -2.814378      1.648519
  C      -8.215363     -4.057378      2.482534
  C      -2.531008     -5.376664      6.445548
  C      -3.728791     -5.286992      7.423704
  C      -3.431107     -4.829403      8.849942
  C      -4.709528     -4.787755      9.688059
  C      -4.496190     -4.340743     11.121954
  Cl     -3.472395     -5.512300     12.051863
  C      -1.566085     -6.498879      6.896396
  C      -0.202841     -6.387149      6.213743
  C       0.545743     -5.139330      6.725322
  C      -0.440169     -4.062819      7.208969
  C      -1.721941     -4.043288      6.371053
  H      -0.823529     -2.476509      0.797830
  H      -1.074850     -0.815495      1.259596
  H      -0.202392     -2.945811      3.284078
  H      -0.183702     -1.203867      3.519459
  H       1.429880     -2.489699      1.256159
  H       1.649737     -0.892324      1.974615
  H       2.337676     -2.068921      4.163392
  H       3.434750     -2.340298      2.775682
  H      -4.043545     -1.379991      3.409951
  H      -2.390054     -1.153215      3.991646
  H      -2.101609      0.685452      2.260794
  H      -3.467490      0.990361      3.326557
  H      -4.052164      1.389987      0.898275
  H      -5.065483      0.152116      1.652367
  H      -2.660902     -0.337646     -0.191694
  H      -4.352857     -0.651830     -0.565411
  H      -3.172569     -2.749971      0.053035
  H      -4.502492     -2.391234      1.170514
  H      -8.720760     -5.311417      4.739712
  H      -7.691940     -6.402262      3.824786
  H      -7.070676     -5.056541      6.507284
  H      -5.776425     -5.657184      5.477822
  H      -6.312576     -7.357672      7.111684
  H      -6.758808     -7.949637      5.502927
  H      -9.167474     -7.427201      5.967296
  H      -8.713152     -6.766426      7.563916
  H      -6.574014     -3.122422      5.358067
  H      -8.255894     -2.971545      4.899273
  H      -7.012841     -0.871722      4.388304
  H      -5.918352     -1.766380      3.323617
  H      -7.619405     -0.676729      1.938674
  H      -8.924177     -1.381530      2.903527
  H      -6.919826     -2.921847      1.163317
  H      -8.645517     -2.714218      0.839688
  H      -8.327558     -4.951911      1.854771
  H      -9.191921     -3.917922      2.974225
  H      -4.468132     -4.598953      6.989620
  H      -4.208918     -6.280487      7.460052
  H      -2.710445     -5.501631      9.338784
  H      -2.977373     -3.825195      8.839957
  H      -5.198208     -5.775938      9.682995
  H      -5.425251     -4.078772      9.233733
  H      -3.974075     -3.376946     11.175910
  H      -5.442300     -4.271189     11.670605
  H      -2.019341     -7.489893      6.771456
  H      -1.423975     -6.388527      7.981349
  H      -0.342011     -6.313273      5.121337
  H       0.391342     -7.295680      6.386660
  H       1.216981     -5.417674      7.551806
  H       1.182546     -4.737405      5.924298
  H       0.029861     -3.068779      7.165445
  H      -0.695802     -4.229372      8.266240
  H      -2.356284     -3.205018      6.682673
  H      -1.448369     -3.861344      5.318935
  N      -4.265342     -2.932624      5.061542
  N      -4.369556     -2.105103      5.958698
  H      -4.724769     -1.184769      5.623697
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873291030585
  N      -2.645425     -3.545257      2.628388
  C      -1.896695     -4.504416      1.791499
  C      -2.187464     -5.943441      2.174061
  N      -3.610563     -6.055833      2.552006
  C      -4.526009     -5.892123      1.411429
  C      -5.898732     -5.521325      1.930936
  N      -5.815564     -4.604059      3.083184
  Mo     -4.000920     -4.309918      3.878974
  N      -3.116774     -5.655311      5.084528
  C      -3.198828     -7.069656      4.717248
  C      -3.908963     -7.235535      3.383673
  H      -3.738506     -7.649644      5.486214
  H      -2.185530     -7.501716      4.665908
  H      -4.996357     -7.267368      3.532052
  H      -3.601675     -8.168726      2.881515
  H      -6.444261     -5.052418      1.098227
  H      -6.470755     -6.427325      2.198229
  H      -4.133367     -5.076772      0.790479
  H      -4.565345     -6.806427      0.794415
  H      -0.811040     -4.348960      1.892861
  H      -2.134934     -4.338092      0.727477
  H      -1.587472     -6.229422      3.045121
  H      -1.940176     -6.630060      1.346598
  C      -2.562744     -2.145531      2.067333
  C      -1.101884     -1.841015      1.654524
  C      -0.057523     -1.991990      2.760201
  C       1.370403     -1.936966      2.211208
  C       2.414326     -2.501446      3.154707
  Cl      2.224877     -4.301677      3.335905
  C      -3.028159     -1.106650      3.098150
  C      -3.101584      0.317548      2.537822
  C      -4.032293      0.377779      1.324210
  C      -3.618032     -0.637575      0.257600
  C      -3.503454     -2.051165      0.838813
  C      -7.193088     -4.294822      3.623911
  C      -7.671742     -5.505681      4.467266
  C      -6.846497     -5.791376      5.717577
  C      -7.014543     -7.207341      6.277769
  C      -8.425309     -7.471406      6.774427
  Cl     -8.563764     -9.123734      7.489624
  C      -7.233902     -3.023706      4.489104
  C      -6.949460     -1.739356      3.709879
  C      -7.902694     -1.564202      2.526964
  C      -7.906594     -2.816457      1.647653
  C      -8.216065     -4.059059      2.482278
  C      -2.530519     -5.374649      6.444696
  C      -3.728181     -5.286501      7.423175
  C      -3.430673     -4.828389      8.849227
  C      -4.708697     -4.789100      9.688030
  C      -4.495265     -4.341766     11.121854
  Cl     -3.468754     -5.511510     12.051098
  C      -1.563896     -6.495521      6.895227
  C      -0.201135     -6.382133      6.211952
  C       0.545981     -5.132970      6.722592
  C      -0.441230     -4.058123      7.207297
  C      -1.723352     -4.040166      6.370020
  H      -0.822968     -2.475708      0.799121
  H      -1.072725     -0.815072      1.262765
  H      -0.203923     -2.949500      3.284546
  H      -0.185099     -1.208225      3.523711
  H       1.429734     -2.485370      1.256961
  H       1.653619     -0.893951      1.987481
  H       2.334817     -2.088914      4.168482
  H       3.433094     -2.353043      2.780263
  H      -4.044167     -1.378987      3.409681
  H      -2.391181     -1.154177      3.993122
  H      -2.099588      0.685772      2.263895
  H      -3.465926      0.991048      3.328885
  H      -4.048583      1.393120      0.900466
  H      -5.063383      0.155356      1.652609
  H      -2.657407     -0.334627     -0.189706
  H      -4.349217     -0.647086     -0.565394
  H      -3.171160     -2.746704      0.052275
  H      -4.501888     -2.388054      1.168730
  H      -8.721093     -5.311918      4.740381
  H      -7.692859     -6.403372      3.825713
  H      -7.070591     -5.056645      6.507473
  H      -5.776578     -5.657445      5.477872
  H      -6.312290     -7.357942      7.112236
  H      -6.759035     -7.949890      5.503618
  H      -9.167443     -7.427077      5.968475
  H      -8.712770     -6.766011      7.564847
  H      -6.575456     -3.122731      5.357722
  H      -8.256936     -2.972389      4.898128
  H      -7.014359     -0.872466      4.386892
  H      -5.919119     -1.766922      3.322966
  H      -7.620232     -0.678589      1.936921
  H      -8.924987     -1.383143      2.901844
  H      -6.920363     -2.924221      1.162656
  H      -8.645923     -2.716591      0.838595
  H      -8.328621     -4.953922      1.855045
  H      -9.192518     -3.919265      2.974124
  H      -4.468409     -4.599295      6.989189
  H      -4.207038     -6.280617      7.459413
  H      -2.708504     -5.499265      9.337738
  H      -2.978799     -3.823340      8.839053
  H      -5.195621     -5.778158      9.683409
  H      -5.426114     -4.081456      9.234283
  H      -3.974913     -3.376996     11.175588
  H      -5.441124     -4.273963     11.671163
  H      -2.016006     -7.487096      6.770558
  H      -1.421507     -6.384888      7.980130
  H      -0.340842     -6.309078      5.119560
  H       0.394404     -7.289767      6.384948
  H       1.218781     -5.410007      7.548241
  H       1.181074     -4.730214      5.920596
  H       0.027267     -3.063331      7.163971
  H      -0.695807     -4.225529      8.264694
  H      -2.358641     -3.202663      6.681755
  H      -1.450406     -3.857821      5.317795
  N      -4.266943     -2.932525      5.060393
  N      -4.372602     -2.106007      5.958423
  H      -4.724555     -1.184565      5.622835
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873292062527
  N      -2.646305     -3.545476      2.628028
  C      -1.897832     -4.504745      1.790916
  C      -2.188230     -5.943742      2.173935
  N      -3.611319     -6.056222      2.552060
  C      -4.526611     -5.893152      1.411220
  C      -5.899390     -5.522380      1.930477
  N      -5.816183     -4.604758      3.082446
  Mo     -4.001739     -4.310091      3.878406
  N      -3.117631     -5.655045      5.084379
  C      -3.199508     -7.069509      4.717492
  C      -3.909590     -7.235848      3.383918
  H      -3.739110     -7.649197      5.486753
  H      -2.186205     -7.501538      4.666220
  H      -4.996971     -7.267969      3.532306
  H      -3.602018     -8.168975      2.881843
  H      -6.445121     -5.053944      1.097662
  H      -6.471201     -6.428409      2.198158
  H      -4.134012     -5.078024      0.789947
  H      -4.565704     -6.807704      0.794567
  H      -0.812125     -4.349400      1.891861
  H      -2.136323     -4.338613      0.726935
  H      -1.588002     -6.229277      3.044989
  H      -1.940914     -6.630596      1.346684
  C      -2.562455     -2.145557      2.067683
  C      -1.101052     -1.841401      1.656592
  C      -0.057952     -1.993385      2.763264
  C       1.370838     -1.936260      2.216535
  C       2.413058     -2.505823      3.158830
  Cl      2.222953     -4.306944      3.330736
  C      -3.028662     -1.106896      3.098315
  C      -3.100924      0.317595      2.538630
  C      -4.030267      0.378753      1.324037
  C      -3.615068     -0.636211      0.257451
  C      -3.501774     -2.050145      0.838091
  C      -7.193742     -4.295483      3.623182
  C      -7.672153     -5.506013      4.467108
  C      -6.846662     -5.791166      5.717336
  C      -7.015080     -7.206652      6.278613
  C      -8.425755     -7.469530      6.776218
  Cl     -8.564802     -9.121007      7.493246
  C      -7.234856     -3.024024      4.487907
  C      -6.950650     -1.739825      3.708325
  C      -7.903912     -1.565385      2.525319
  C      -7.907599     -2.817956      1.646463
  C      -8.216863     -4.060263      2.481595
  C      -2.530666     -5.373725      6.444154
  C      -3.727706     -5.286390      7.423477
  C      -3.429328     -4.828345      8.849356
  C      -4.706542     -4.790654      9.689413
  C      -4.492240     -4.343341     11.123127
  Cl     -3.463516     -5.512117     12.051189
  C      -1.562723     -6.493698      6.894032
  C      -0.200828     -6.379719      6.209191
  C       0.545883     -5.129378      6.717797
  C      -0.441622     -4.055786      7.204590
  C      -1.724776     -4.038522      6.368982
  H      -0.821528     -2.475686      0.801065
  H      -1.070939     -0.815243      1.265416
  H      -0.204134     -2.951988      3.285694
  H      -0.187457     -1.211207      3.528061
  H       1.431171     -2.480047      1.259724
  H       1.655047     -0.892334      1.998429
  H       2.331984     -2.098471      4.174582
  H       3.432477     -2.355777      2.786807
  H      -4.045167     -1.378918      3.408613
  H      -2.392911     -1.155132      3.994129
  H      -2.098478      0.685538      2.265906
  H      -3.465731      0.990913      3.329634
  H      -4.045877      1.394314      0.900788
  H      -5.061795      0.156488      1.651182
  H      -2.653731     -0.333479     -0.188482
  H      -4.345196     -0.645006     -0.566489
  H      -3.168839     -2.745413      0.051596
  H      -4.500749     -2.386782      1.166625
  H      -8.721454     -5.312172      4.740384
  H      -7.693471     -6.404037      3.826001
  H      -7.070302     -5.055815      6.506798
  H      -5.776775     -5.657679      5.477273
  H      -6.312487     -7.357245      7.112776
  H      -6.760481     -7.949791      5.504722
  H      -9.168228     -7.425690      5.970551
  H      -8.712502     -6.763111      7.565987
  H      -6.576757     -3.122522      5.356832
  H      -8.257987     -2.972756      4.896724
  H      -7.015903     -0.872746      4.385054
  H      -5.920256     -1.767096      3.321516
  H      -7.621708     -0.679888      1.934974
  H      -8.926271     -1.384418      2.900085
  H      -6.921312     -2.925753      1.161572
  H      -8.646820     -2.718471      0.837267
  H      -8.329566     -4.955413      1.854811
  H      -9.193245     -3.920323      2.973563
  H      -4.468397     -4.599274      6.990100
  H      -4.206177     -6.280687      7.459676
  H      -2.705914     -5.498450      9.337097
  H      -2.978556     -3.822801      8.838913
  H      -5.192360     -5.780265      9.685217
  H      -5.425367     -4.083804      9.236644
  H      -3.972939     -3.377983     11.176567
  H      -5.437624     -4.276716     11.673397
  H      -2.014422     -7.485575      6.770279
  H      -1.419216     -6.382591      7.978736
  H      -0.341613     -6.308012      5.116872
  H       0.395638     -7.286700      6.382476
  H       1.221187     -5.405199      7.541790
  H       1.178348     -4.726009      5.914022
  H       0.025924     -3.060529      7.161360
  H      -0.694463     -4.224171      8.262254
  H      -2.360300     -3.201583      6.681750
  H      -1.453163     -3.855488      5.316527
  N      -4.268314     -2.932491      5.059544
  N      -4.374965     -2.106175      5.957680
  H      -4.724673     -1.184170      5.621195
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873292798809
  N      -2.647214     -3.544677      2.627481
  C      -1.898990     -4.503654      1.789697
  C      -2.188167     -5.942702      2.173404
  N      -3.611106     -6.055996      2.552047
  C      -4.526563     -5.894274      1.411094
  C      -5.899423     -5.523826      1.930224
  N      -5.816354     -4.605580      3.081659
  Mo     -4.002201     -4.309684      3.877706
  N      -3.117671     -5.653870      5.084263
  C      -3.198370     -7.068466      4.717657
  C      -3.908381     -7.235717      3.384154
  H      -3.737467     -7.648352      5.487141
  H      -2.184706     -7.499627      4.666380
  H      -4.995729     -7.268754      3.532595
  H      -3.599997     -8.168589      2.882127
  H      -6.445495     -5.056164      1.097204
  H      -6.470864     -6.429903      2.198546
  H      -4.134383     -5.079413      0.789187
  H      -4.565194     -6.809275      0.795095
  H      -0.813251     -4.347966      1.889692
  H      -2.138397     -4.337822      0.725877
  H      -1.587432     -6.227321      3.044421
  H      -1.940628     -6.629777      1.346413
  C      -2.562484     -2.144322      2.068334
  C      -1.100775     -1.840582      1.658094
  C      -0.058241     -1.995225      2.764889
  C       1.371028     -1.939975      2.218962
  C       2.410655     -2.518679      3.158505
  Cl      2.214619     -4.320289      3.318825
  C      -3.028663     -1.106256      3.099581
  C      -3.099940      0.318740      2.541112
  C      -4.028667      0.381381      1.326133
  C      -3.613378     -0.632845      0.258888
  C      -3.501226     -2.047336      0.838355
  C      -7.194040     -4.296595      3.622385
  C      -7.671936     -5.506806      4.466972
  C      -6.846023     -5.791107      5.717079
  C      -7.014389     -7.206070      6.279635
  C      -8.424858     -7.468214      6.778285
  Cl     -8.563700     -9.118685      7.497606
  C      -7.235799     -3.024616      4.486389
  C      -6.951677     -1.740752      3.706221
  C      -7.904983     -1.567256      2.523056
  C      -7.908378     -2.820324      1.644914
  C      -8.217312     -4.062241      2.480721
  C      -2.530549     -5.371921      6.443870
  C      -3.727515     -5.285985      7.423440
  C      -3.429205     -4.828205      8.849442
  C      -4.706150     -4.792591      9.689938
  C      -4.492129     -4.345515     11.123756
  Cl     -3.461542     -5.513230     12.051129
  C      -1.561136     -6.490728      6.893354
  C      -0.199675     -6.375331      6.207880
  C       0.545847     -5.123902      6.715770
  C      -0.442720     -4.051830      7.203675
  C      -1.726318     -4.035721      6.368750
  H      -0.821597     -2.473836      0.801684
  H      -1.069648     -0.813873      1.268450
  H      -0.206087     -2.954196      3.286188
  H      -0.186962     -1.213704      3.530460
  H       1.429748     -2.478694      1.259214
  H       1.659242     -0.895928      2.006827
  H       2.329988     -2.117574      4.176776
  H       3.430874     -2.369571      2.788311
  H      -4.045481     -1.377982      3.409156
  H      -2.393459     -1.155679      3.995727
  H      -2.097211      0.686526      2.269206
  H      -3.464818      0.991516      3.332550
  H      -4.043749      1.397330      0.903801
  H      -5.060446      0.159232      1.652587
  H      -2.651591     -0.330282     -0.186171
  H      -4.343027     -0.640472     -0.565483
  H      -3.168233     -2.742183      0.051519
  H      -4.500544     -2.383680      1.166112
  H      -8.721178     -5.312975      4.740495
  H      -7.693321     -6.405167      3.826337
  H      -7.069326     -5.055080      6.506008
  H      -5.776226     -5.657849      5.476502
  H      -6.311400     -7.356179      7.113536
  H      -6.760428     -7.949875      5.506180
  H      -9.167704     -7.425397      5.972909
  H      -8.711150     -6.760692      7.567231
  H      -6.578167     -3.122446      5.355728
  H      -8.259118     -2.973352      4.894730
  H      -7.017281     -0.873339      4.382469
  H      -5.921248     -1.767915      3.319495
  H      -7.622925     -0.682044      1.932210
  H      -8.927406     -1.386274      2.897621
  H      -6.922033     -2.928112      1.160140
  H      -8.647532     -2.721440      0.835591
  H      -8.329915     -4.957771      1.854467
  H      -9.193686     -3.922222      2.972683
  H      -4.468692     -4.599147      6.990438
  H      -4.205327     -6.280604      7.459242
  H      -2.704671     -5.497401      9.336755
  H      -2.979784     -3.822056      8.839104
  H      -5.190590     -5.782878      9.685551
  H      -5.426225     -4.086616      9.237770
  H      -3.974145     -3.379461     11.177423
  H      -5.437463     -4.280434     11.674291
  H      -2.011933     -7.483072      6.769976
  H      -1.417217     -6.379419      7.977969
  H      -0.340749     -6.304281      5.115583
  H       0.397902     -7.281550      6.381364
  H       1.222524     -5.398743      7.538950
  H       1.176743     -4.719689      5.911178
  H       0.023592     -3.055970      7.160913
  H      -0.694764     -4.221210      8.261370
  H      -2.362556     -3.199639      6.682333
  H      -1.455391     -3.851785      5.316291
  N      -4.269867     -2.931974      5.058521
  N      -4.378063     -2.106538      5.957292
  H      -4.725267     -1.183630      5.620679
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668102-KRAA/orca E -7214.873293070461
  N      -2.647743     -3.544743      2.626933
  C      -1.899639     -4.503713      1.789000
  C      -2.188654     -5.942730      2.172930
  N      -3.611532     -6.056057      2.551834
  C      -4.527047     -5.894896      1.410841
  C      -5.899853     -5.524207      1.929912
  N      -5.816644     -4.605983      3.081289
  Mo     -4.002514     -4.309665      3.877205
  N      -3.117983     -5.653614      5.083924
  C      -3.198618     -7.068269      4.717572
  C      -3.908600     -7.235751      3.384080
  H      -3.737731     -7.648043      5.487132
  H      -2.184915     -7.499311      4.666305
  H      -4.995958     -7.268896      3.532435
  H      -3.600055     -8.168586      2.882086
  H      -6.445785     -5.056443      1.096841
  H      -6.471555     -6.430105      2.198273
  H      -4.134819     -5.080341      0.788556
  H      -4.565661     -6.810193      0.795297
  H      -0.813894     -4.348030      1.888787
  H      -2.139251     -4.337970      0.725210
  H      -1.587812     -6.227190      3.043924
  H      -1.941251     -6.629913      1.345994
  C      -2.562270     -2.144236      2.068228
  C      -1.100155     -1.840705      1.659232
  C      -0.058629     -1.995838      2.766898
  C       1.371269     -1.938724      2.222673
  C       2.409812     -2.520153      3.161774
  Cl      2.214267     -4.322371      3.315705
  C      -3.029058     -1.106259      3.099315
  C      -3.099406      0.318881      2.541133
  C      -4.027177      0.382067      1.325463
  C      -3.611318     -0.632055      0.258339
  C      -3.500133     -2.046694      0.837591
  C      -7.194319     -4.297239      3.622300
  C      -7.671820     -5.507456      4.467018
  C      -6.845926     -5.791130      5.717275
  C      -7.014730     -7.205552      6.280999
  C      -8.425141     -7.466709      6.780375
  Cl     -8.564075     -9.116097      7.502098
  C      -7.236271     -3.025071      4.486040
  C      -6.952374     -1.741335      3.705591
  C      -7.906051     -1.568155      2.522648
  C      -7.909372     -2.821353      1.644704
  C      -8.217842     -4.063237      2.480710
  C      -2.530570     -5.371516      6.443340
  C      -3.727362     -5.285682      7.423127
  C      -3.428678     -4.828281      8.849199
  C      -4.705330     -4.793220      9.690127
  C      -4.491038     -4.346362     11.123954
  Cl     -3.459664     -5.513865     12.050731
  C      -1.560849     -6.490098      6.892638
  C      -0.199682     -6.374956      6.206530
  C       0.545861     -5.122735      6.712661
  C      -0.442504     -4.051238      7.202026
  C      -1.726729     -4.035104      6.368052
  H      -0.820416     -2.473853      0.802936
  H      -1.068468     -0.813896      1.269911
  H      -0.206178     -2.955619      3.286794
  H      -0.188837     -1.215386      3.533280
  H       1.431226     -2.474527      1.261393
  H       1.659667     -0.894023      2.014073
  H       2.327406     -2.122545      4.181275
  H       3.430523     -2.369377      2.793635
  H      -4.046236     -1.377836      3.407845
  H      -2.394672     -1.156088      3.995995
  H      -2.096386      0.686491      2.270119
  H      -3.464765      0.991515      3.332474
  H      -4.041698      1.398120      0.903371
  H      -5.059257      0.160070      1.651076
  H      -2.649050     -0.329718     -0.185812
  H      -4.340271     -0.639257     -0.566648
  H      -3.166859     -2.741530      0.050881
  H      -4.499776     -2.382704      1.164665
  H      -8.721148     -5.313937      4.740429
  H      -7.692772     -6.405907      3.826513
  H      -7.069046     -5.054435      6.505624
  H      -5.776101     -5.658345      5.476552
  H      -6.311578     -7.355163      7.114857
  H      -6.761275     -7.950136      5.508144
  H      -9.168193     -7.424881      5.975144
  H      -8.711019     -6.757991      7.568391
  H      -6.578567     -3.122654      5.355354
  H      -8.259572     -2.973848      4.894401
  H      -7.017896     -0.873820      4.381702
  H      -5.922074     -1.768517      3.318535
  H      -7.624242     -0.683013      1.931587
  H      -8.928405     -1.387287      2.897426
  H      -6.923102     -2.928930      1.159745
  H      -8.648718     -2.722756      0.835524
  H      -8.330289     -4.958860      1.854559
  H      -9.194180     -3.923382      2.972773
  H      -4.468477     -4.598597      6.990397
  H      -4.205379     -6.280191      7.458868
  H      -2.703813     -5.497373      9.336125
  H      -2.979460     -3.822036      8.838899
  H      -5.189431     -5.783676      9.685637
  H      -5.425808     -4.087392      9.238369
  H      -3.973397     -3.380130     11.177641
  H      -5.436229     -4.281791     11.674784
  H      -2.011704     -7.482499      6.769826
  H      -1.416409     -6.378517      7.977134
  H      -0.341017     -6.305252      5.114199
  H       0.398138     -7.280835      6.380946
  H       1.224439     -5.396731      7.534538
  H       1.174736     -4.718247      5.906629
  H       0.023586     -3.055265      7.159518
  H      -0.693724     -4.221304      8.259813
  H      -2.362901     -3.199288      6.682487
  H      -1.456464     -3.850696      5.315517
  N      -4.270372     -2.931782      5.057871
  N      -4.379044     -2.106159      5.956389
  H      -4.724489     -1.182788      5.619285
