121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.147174390638
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
  N      -3.155732     -1.590375      5.908695
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.207863091815
  N      -3.337467     -3.179137      1.913955
  C      -3.630659     -3.975815      0.714045
  C      -3.219031     -5.429954      0.923009
  N      -3.718551     -5.905022      2.223582
  C      -5.147540     -6.267003      2.153190
  C      -5.779827     -6.047021      3.528749
  N      -5.452918     -4.702899      4.025726
  Mo     -3.522126     -4.235787      3.657297
  N      -2.268664     -5.569906      4.579589
  C      -1.718821     -6.402661      3.521452
  C      -2.881402     -7.017248      2.714081
  H      -1.063264     -7.209738      3.881090
  H      -1.104586     -5.783931      2.846124
  H      -3.478636     -7.633192      3.391540
  H      -2.528202     -7.650827      1.883318
  H      -6.859999     -6.223251      3.430474
  H      -5.401979     -6.815368      4.229594
  H      -5.634202     -5.586309      1.447411
  H      -5.287734     -7.302726      1.801333
  H      -3.090519     -3.622039     -0.176468
  H      -4.707852     -3.924929      0.459455
  H      -2.125170     -5.464350      0.948246
  H      -3.570473     -6.072796      0.097158
  C      -3.782352     -1.168728      0.502033
  C      -2.848035     -1.848702      1.532502
  C      -2.797246     -0.903198      2.736590
  C      -1.407250     -1.924281      0.931071
  C      -0.404850     -2.624156      1.851578
  C       0.832695     -3.173960      1.130863
  C       0.546303     -4.417909      0.287943
  C       1.753853     -4.760173     -0.599758
  C       3.080667     -4.412663      0.096081
  C       2.936637     -4.551147      1.610453
  C       1.930705     -3.522517      2.154400
  C      -6.238446     -2.725095      5.287878
  C      -6.627733     -4.043226      4.607729
  C      -7.296411     -4.924264      5.690213
  C      -7.695214     -3.711917      3.518348
  C      -7.176613     -2.749409      2.449439
  C      -8.021260     -2.678934      1.167241
  C      -9.494702     -2.372768      1.452300
  C     -10.235601     -2.010450      0.155076
  C      -9.695549     -2.806231     -1.045912
  C      -9.148408     -4.155946     -0.585406
  C      -7.916150     -3.955499      0.310646
  C      -3.093715     -5.373236      6.887987
  C      -2.171041     -6.141513      5.919208
  C      -2.642299     -7.618009      5.988036
  C      -0.703999     -6.095738      6.445951
  C      -0.066047     -4.708336      6.352170
  C       1.461647     -4.707975      6.486448
  C       1.924628     -5.247212      7.844707
  C       3.449466     -5.214102      7.964223
  C       3.978987     -3.794464      7.765308
  C       3.529812     -3.251734      6.409342
  C       2.005668     -3.286433      6.297578
  H      -4.804422     -1.163315      0.887482
  H      -3.780733     -1.676717     -0.464325
  H      -3.465100     -0.137266      0.336358
  H      -2.512397      0.098257      2.405498
  H      -2.061304     -1.251301      3.455902
  H      -3.783551     -0.851737      3.198880
  H      -1.452396     -2.455931     -0.025903
  H      -1.067923     -0.905480      0.714797
  H      -0.928973     -3.439641      2.374071
  H      -0.058771     -1.913567      2.610929
  H       1.205384     -2.387724      0.458405
  H      -0.337662     -4.269931     -0.340806
  H       0.331673     -5.254048      0.964701
  H       1.729352     -5.828570     -0.842854
  H       1.685756     -4.209996     -1.544963
  H       3.370386     -3.382210     -0.138203
  H       3.878118     -5.067398     -0.271228
  H       2.599167     -5.568021      1.841498
  H       3.909241     -4.413409      2.094795
  H       1.458041     -3.926544      3.057211
  H       2.456769     -2.604835      2.440549
  H      -5.770901     -2.921697      6.252995
  H      -5.543994     -2.184521      4.649628
  H      -7.129197     -2.116304      5.457201
  H      -8.034313     -4.337957      6.241418
  H      -6.541578     -5.285624      6.392764
  H      -7.806670     -5.789211      5.260529
  H      -8.570038     -3.284432      4.019518
  H      -8.019490     -4.645236      3.045034
  H      -7.130076     -1.740409      2.874038
  H      -6.149841     -3.046310      2.197813
  H      -7.624858     -1.840383      0.576044
  H      -9.573426     -1.544756      2.165218
  H      -9.959774     -3.249490      1.914644
  H     -10.129271     -0.938492     -0.044916
  H     -11.304753     -2.212838      0.284411
  H     -10.488899     -2.950433     -1.787049
  H      -8.888603     -2.248997     -1.535375
  H      -9.932837     -4.688402     -0.035722
  H      -8.881201     -4.772453     -1.450892
  H      -7.017639     -3.888564     -0.314689
  H      -7.799014     -4.832765      0.955961
  H      -3.361874     -6.006570      7.736542
  H      -2.606707     -4.482429      7.283217
  H      -4.002642     -5.093311      6.348766
  H      -2.077427     -8.274398      5.322856
  H      -2.515106     -7.992954      7.006031
  H      -3.702475     -7.681549      5.728933
  H      -0.701481     -6.447993      7.482479
  H      -0.101668     -6.798226      5.855587
  H      -0.477916     -4.057019      7.131774
  H      -0.335342     -4.285783      5.374512
  H       1.882678     -5.349310      5.697310
  H       1.483789     -4.635666      8.642244
  H       1.574027     -6.276120      7.978512
  H       3.753385     -5.594256      8.946611
  H       3.886101     -5.872396      7.202789
  H       5.073196     -3.788772      7.829894
  H       3.593221     -3.147374      8.562616
  H       3.890171     -2.224981      6.276946
  H       3.967090     -3.864976      5.611885
  H       1.697148     -2.899920      5.320011
  H       1.573624     -2.634220      7.066968
  N      -3.268409     -2.668682      5.034947
  N      -3.101269     -1.706441      5.897032
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.250312307438
  N      -3.336363     -3.185454      1.914873
  C      -3.630362     -3.979440      0.708389
  C      -3.217126     -5.429547      0.911482
  N      -3.717567     -5.910862      2.214554
  C      -5.151430     -6.273543      2.145468
  C      -5.777468     -6.058235      3.520825
  N      -5.449053     -4.711033      4.024358
  Mo     -3.522733     -4.242813      3.655196
  N      -2.271212     -5.571616      4.568486
  C      -1.716644     -6.406916      3.508388
  C      -2.874980     -7.024899      2.704256
  H      -1.059701     -7.213998      3.868135
  H      -1.102031     -5.786459      2.833120
  H      -3.472093     -7.643823      3.382421
  H      -2.521333     -7.657490      1.871685
  H      -6.858744     -6.233249      3.424504
  H      -5.398618     -6.829240      4.218966
  H      -5.639042     -5.589744      1.440219
  H      -5.291552     -7.308781      1.790197
  H      -3.089211     -3.621742     -0.180297
  H      -4.707634     -3.926085      0.453344
  H      -2.121203     -5.464012      0.937968
  H      -3.567815     -6.072000      0.084174
  C      -3.773469     -1.160703      0.514502
  C      -2.841365     -1.846971      1.542752
  C      -2.791681     -0.909244      2.754813
  C      -1.398950     -1.925552      0.945646
  C      -0.394837     -2.634161      1.860372
  C       0.842016     -3.183250      1.136503
  C       0.551788     -4.421275      0.283162
  C       1.761330     -4.763124     -0.607549
  C       3.092393     -4.425100      0.092623
  C       2.947055     -4.573056      1.608378
  C       1.941162     -3.543151      2.158733
  C      -6.234513     -2.731495      5.299132
  C      -6.626915     -4.047954      4.614671
  C      -7.290712     -4.934154      5.695302
  C      -7.693823     -3.712197      3.525915
  C      -7.179612     -2.744031      2.456614
  C      -8.027424     -2.670743      1.175514
  C      -9.503580     -2.368155      1.460407
  C     -10.246647     -2.004627      0.161156
  C      -9.703480     -2.797954     -1.044536
  C      -9.151284     -4.149396     -0.587127
  C      -7.918581     -3.946357      0.312865
  C      -3.105174     -5.355465      6.876795
  C      -2.179966     -6.135912      5.916779
  C      -2.653024     -7.610658      5.990415
  C      -0.714464     -6.085042      6.445753
  C      -0.073762     -4.697083      6.346052
  C       1.454333     -4.695003      6.484460
  C       1.918387     -5.228978      7.846915
  C       3.445614     -5.193894      7.969587
  C       3.975847     -3.772983      7.763277
  C       3.526352     -3.234905      6.402809
  C       1.999856     -3.272677      6.288912
  H      -4.800798     -1.154798      0.897997
  H      -3.771715     -1.663752     -0.458673
  H      -3.452455     -0.125783      0.355748
  H      -2.502603      0.095821      2.427135
  H      -2.058501     -1.258879      3.481817
  H      -3.780090     -0.855086      3.219991
  H      -1.444309     -2.452537     -0.018088
  H      -1.057482     -0.903088      0.735885
  H      -0.918850     -3.454732      2.378195
  H      -0.046631     -1.928764      2.628062
  H       1.218625     -2.391592      0.467709
  H      -0.334465     -4.265711     -0.346092
  H       0.332383     -5.263480      0.956528
  H       1.733301     -5.832457     -0.859191
  H       1.695081     -4.205259     -1.551744
  H       3.387064     -3.391232     -0.135673
  H       3.890097     -5.080967     -0.280253
  H       2.605330     -5.593361      1.833579
  H       3.921832     -4.442334      2.096612
  H       1.464501     -3.952217      3.060874
  H       2.470691     -2.626461      2.453066
  H      -5.761301     -2.928973      6.265446
  H      -5.539909     -2.179955      4.665209
  H      -7.129411     -2.123472      5.472635
  H      -8.029509     -4.348143      6.252708
  H      -6.530998     -5.298390      6.396969
  H      -7.804219     -5.801444      5.264399
  H      -8.569947     -3.286376      4.032199
  H      -8.020000     -4.647275      3.049213
  H      -7.132662     -1.733677      2.886141
  H      -6.150928     -3.037173      2.199222
  H      -7.632344     -1.827495      0.585427
  H      -9.585202     -1.540572      2.178377
  H      -9.968244     -3.249765      1.922224
  H     -10.143355     -0.928890     -0.036222
  H     -11.318333     -2.210175      0.289501
  H     -10.497631     -2.942020     -1.788854
  H      -8.895860     -2.235274     -1.533966
  H      -9.936282     -4.688329     -0.037865
  H      -8.881478     -4.764886     -1.455947
  H      -7.016912     -3.874429     -0.312767
  H      -7.797813     -4.827545      0.957810
  H      -3.377059     -5.983304      7.732426
  H      -2.618766     -4.457307      7.266383
  H      -4.017202     -5.074219      6.337887
  H      -2.084348     -8.274106      5.328963
  H      -2.528979     -7.979639      7.014315
  H      -3.715998     -7.677101      5.727045
  H      -0.715772     -6.432700      7.486988
  H      -0.109303     -6.794832      5.860209
  H      -0.489396     -4.039060      7.122340
  H      -0.340149     -4.277233      5.364701
  H       1.877852     -5.342024      5.696565
  H       1.474005     -4.611875      8.643328
  H       1.566509     -6.260220      7.986284
  H       3.749694     -5.570744      8.956497
  H       3.885170     -5.858006      7.209940
  H       5.072937     -3.765642      7.830049
  H       3.587746     -3.120270      8.559692
  H       3.887254     -2.205834      6.265210
  H       3.966416     -3.852739      5.605284
  H       1.690418     -2.889173      5.307179
  H       1.563917     -2.615670      7.056977
  N      -3.260756     -2.716462      5.020977
  N      -3.096892     -1.878513      5.799148
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.257213067923
  N      -3.331250     -3.181585      1.961249
  C      -3.622225     -3.954479      0.740647
  C      -3.213622     -5.403484      0.919968
  N      -3.727876     -5.907312      2.210790
  C      -5.164253     -6.261062      2.125437
  C      -5.794971     -6.065506      3.494105
  N      -5.465731     -4.726485      4.021512
  Mo     -3.544513     -4.255180      3.680954
  N      -2.301747     -5.593100      4.566123
  C      -1.739209     -6.427489      3.504364
  C      -2.889721     -7.032632      2.693992
  H      -1.086231     -7.238726      3.866368
  H      -1.115812     -5.807379      2.835738
  H      -3.495435     -7.658675      3.360742
  H      -2.536903     -7.654312      1.851497
  H      -6.878253     -6.228104      3.385752
  H      -5.431643     -6.851184      4.184648
  H      -5.640703     -5.563842      1.423058
  H      -5.301288     -7.290681      1.750572
  H      -3.070569     -3.580007     -0.135492
  H      -4.696880     -3.889101      0.476249
  H      -2.116650     -5.446943      0.958231
  H      -3.560373     -6.034946      0.081428
  C      -3.737469     -1.131966      0.598911
  C      -2.817709     -1.836556      1.624009
  C      -2.766738     -0.925380      2.856460
  C      -1.375156     -1.933465      1.034604
  C      -0.381338     -2.673148      1.936885
  C       0.851794     -3.228444      1.211054
  C       0.544152     -4.426613      0.306284
  C       1.761319     -4.775319     -0.576335
  C       3.094652     -4.499466      0.153334
  C       2.925368     -4.686655      1.663885
  C       1.932707     -3.649893      2.232650
  C      -6.249132     -2.747719      5.308443
  C      -6.644041     -4.059767      4.616789
  C      -7.302041     -4.961368      5.685828
  C      -7.702552     -3.725605      3.521327
  C      -7.196888     -2.737643      2.463794
  C      -8.033527     -2.661520      1.175152
  C      -9.520084     -2.381785      1.434388
  C     -10.249515     -2.021783      0.123060
  C      -9.673705     -2.793886     -1.085595
  C      -9.097140     -4.139966     -0.637206
  C      -7.886349     -3.923178      0.293247
  C      -3.105499     -5.319346      6.879116
  C      -2.198174     -6.131550      5.927505
  C      -2.664712     -7.604369      6.021271
  C      -0.723007     -6.059738      6.422979
  C      -0.095316     -4.665659      6.309916
  C       1.435296     -4.642006      6.415307
  C       1.949665     -5.187374      7.756762
  C       3.481049     -5.131147      7.841408
  C       3.993870     -3.703029      7.625352
  C       3.493507     -3.152134      6.285522
  C       1.963457     -3.212530      6.212069
  H      -4.771108     -1.118115      0.975216
  H      -3.735397     -1.623737     -0.383205
  H      -3.404246     -0.095575      0.453400
  H      -2.461313      0.083834      2.548003
  H      -2.045257     -1.291324      3.592248
  H      -3.758505     -0.862518      3.321699
  H      -1.424358     -2.440421      0.056985
  H      -1.017806     -0.910197      0.840913
  H      -0.916275     -3.502423      2.432799
  H      -0.030521     -1.995545      2.732192
  H       1.257576     -2.422694      0.572275
  H      -0.331231     -4.227172     -0.330141
  H       0.286749     -5.285939      0.948681
  H       1.707261     -5.836301     -0.866484
  H       1.724819     -4.186588     -1.506059
  H       3.423605     -3.465991     -0.040656
  H       3.882266     -5.163600     -0.232685
  H       2.555235     -5.707051      1.854528
  H       3.896395     -4.599714      2.173965
  H       1.431405     -4.076075      3.116516
  H       2.477502     -2.754203      2.570146
  H      -5.747254     -2.946060      6.264273
  H      -5.575733     -2.168368      4.670629
  H      -7.150583     -2.152368      5.507872
  H      -8.050638     -4.385544      6.247480
  H      -6.540139     -5.323638      6.390902
  H      -7.808845     -5.832656      5.247662
  H      -8.590132     -3.316931      4.027801
  H      -8.020297     -4.662313      3.035721
  H      -7.162750     -1.729117      2.906145
  H      -6.159601     -3.008632      2.207927
  H      -7.641805     -1.803789      0.599681
  H      -9.630216     -1.562909      2.162549
  H      -9.979708     -3.275667      1.884637
  H     -10.165405     -0.939781     -0.062371
  H     -11.322205     -2.245675      0.231490
  H     -10.453052     -2.941680     -1.847891
  H      -8.869656     -2.207386     -1.558816
  H      -9.881429     -4.706607     -0.109527
  H      -8.799781     -4.742385     -1.508924
  H      -6.969839     -3.825304     -0.311439
  H      -7.757000     -4.813158      0.928891
  H      -3.348304     -5.915267      7.769190
  H      -2.622445     -4.394548      7.216045
  H      -4.040701     -5.063185      6.361951
  H      -2.100162     -8.274891      5.358198
  H      -2.523554     -7.961364      7.050364
  H      -3.733867     -7.681957      5.773461
  H      -0.700704     -6.407289      7.467033
  H      -0.121782     -6.772731      5.831531
  H      -0.504755     -4.007752      7.093782
  H      -0.389057     -4.241049      5.336808
  H       1.846204     -5.279271      5.608782
  H       1.516192     -4.583180      8.573396
  H       1.610826     -6.225285      7.899768
  H       3.819457     -5.514969      8.817023
  H       3.908812     -5.788263      7.064882
  H       5.094661     -3.682531      7.661572
  H       3.625396     -3.058616      8.441804
  H       3.839322     -2.115744      6.144871
  H       3.919142     -3.754893      5.464600
  H       1.616449     -2.820615      5.243603
  H       1.537179     -2.565324      6.998170
  N      -3.272549     -2.810853      5.076500
  N      -3.092453     -2.040719      5.871573
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.262072930475
  N      -3.325407     -3.205061      1.985139
  C      -3.614082     -3.962255      0.755229
  C      -3.214285     -5.410341      0.919745
  N      -3.743479     -5.926301      2.201205
  C      -5.182957     -6.268260      2.104981
  C      -5.817871     -6.080335      3.467047
  N      -5.484417     -4.747181      4.007521
  Mo     -3.569445     -4.278374      3.691239
  N      -2.335571     -5.623923      4.551652
  C      -1.765638     -6.463553      3.495187
  C      -2.911183     -7.059952      2.684319
  H      -1.118113     -7.275586      3.867061
  H      -1.131428     -5.850605      2.829224
  H      -3.525991     -7.687305      3.343766
  H      -2.562240     -7.676139      1.835263
  H      -6.903024     -6.228889      3.350425
  H      -5.471383     -6.875728      4.155407
  H      -5.647307     -5.562854      1.401109
  H      -5.318706     -7.294370      1.718217
  H      -3.051288     -3.577082     -0.109693
  H      -4.685444     -3.883960      0.480860
  H      -2.117414     -5.466156      0.969489
  H      -3.558727     -6.035276      0.074481
  C      -3.695160     -1.130925      0.658081
  C      -2.793270     -1.854002      1.683797
  C      -2.752687     -0.972143      2.936366
  C      -1.345778     -1.962544      1.113594
  C      -0.368118     -2.723731      2.014841
  C       0.876349     -3.275987      1.307267
  C       0.580470     -4.436934      0.349951
  C       1.821847     -4.784162     -0.501077
  C       3.138374     -4.557409      0.277915
  C       2.920241     -4.780460      1.777893
  C       1.922768     -3.745858      2.345291
  C      -6.241419     -2.763981      5.305250
  C      -6.655746     -4.066959      4.611730
  C      -7.309880     -4.973800      5.676077
  C      -7.710187     -3.724334      3.517040
  C      -7.211045     -2.725250      2.466502
  C      -8.048633     -2.638426      1.179928
  C      -9.537659     -2.362167      1.429192
  C     -10.262082     -1.998918      0.114245
  C      -9.676772     -2.757923     -1.100634
  C      -9.089069     -4.103993     -0.665139
  C      -7.889287     -3.888997      0.281538
  C      -3.106765     -5.323927      6.881073
  C      -2.210914     -6.139876      5.925532
  C      -2.655042     -7.614701      6.028055
  C      -0.725973     -6.037396      6.381956
  C      -0.125962     -4.631935      6.265627
  C       1.404908     -4.575519      6.328768
  C       1.979731     -5.138487      7.638389
  C       3.512105     -5.049645      7.676803
  C       3.994496     -3.609974      7.460834
  C       3.432301     -3.040669      6.152525
  C       1.902036     -3.134560      6.127546
  H      -4.735687     -1.110811      1.020963
  H      -3.685854     -1.609028     -0.332395
  H      -3.351456     -0.093346      0.529145
  H      -2.430380      0.040828      2.651647
  H      -2.049963     -1.354688      3.685319
  H      -3.750107     -0.902793      3.393899
  H      -1.386037     -2.448746      0.123301
  H      -0.976493     -0.937917      0.937814
  H      -0.912680     -3.564307      2.483360
  H      -0.032658     -2.071238      2.839779
  H       1.315092     -2.456156      0.705681
  H      -0.272180     -4.203824     -0.307777
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  H       1.757602     -5.835349     -0.828150
  H       1.826318     -4.169107     -1.416180
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  H       3.928173     -5.222339     -0.106087
  H       2.528899     -5.801539      1.930165
  H       3.875224     -4.728182      2.324600
  H       1.386665     -4.189440      3.202175
  H       2.466322     -2.867729      2.732548
  H      -5.706442     -2.966830      6.244247
  H      -5.589087     -2.163715      4.659978
  H      -7.141123     -2.174008      5.537173
  H      -8.059582     -4.401174      6.244227
  H      -6.545801     -5.337723      6.380828
  H      -7.819384     -5.845101      5.236841
  H      -8.600374     -3.322248      4.028930
  H      -8.035389     -4.658058      3.027162
  H      -7.172427     -1.719474      2.919196
  H      -6.171778     -2.986819      2.202397
  H      -7.655818     -1.773329      0.613151
  H      -9.658040     -1.550288      2.165989
  H      -9.998507     -3.260391      1.875055
  H     -10.185909     -0.913246     -0.062228
  H     -11.336281     -2.226746      0.214529
  H     -10.450418     -2.899706     -1.871747
  H      -8.875015     -2.159090     -1.566630
  H      -9.873319     -4.686656     -0.150822
  H      -8.781479     -4.698347     -1.540452
  H      -6.963641     -3.779537     -0.310049
  H      -7.756906     -4.787131      0.908042
  H      -3.300032     -5.900582      7.798164
  H      -2.645160     -4.371291      7.169384
  H      -4.071990     -5.105731      6.399389
  H      -2.089501     -8.279162      5.356877
  H      -2.491574     -7.967741      7.057498
  H      -3.728351     -7.711713      5.797172
  H      -0.670428     -6.394900      7.423814
  H      -0.125304     -6.741592      5.775982
  H      -0.529793     -3.984864      7.064093
  H      -0.456509     -4.196432      5.308291
  H       1.802425     -5.192127      5.496398
  H       1.558405     -4.558691      8.482007
  H       1.662745     -6.185448      7.777464
  H       3.892776     -5.444950      8.633561
  H       3.927866     -5.689801      6.876821
  H       5.096655     -3.567940      7.460352
  H       3.647559     -2.983598      8.303355
  H       3.754238     -1.994604      6.016117
  H       3.841641     -3.617403      5.302069
  H       1.508983     -2.730262      5.180028
  H       1.485912     -2.507264      6.938214
  N      -3.281606     -2.899419      5.091918
  N      -3.072687     -2.151455      5.928097
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.264207342887
  N      -3.317709     -3.243702      1.990349
  C      -3.613809     -3.989858      0.758447
  C      -3.230177     -5.440064      0.916710
  N      -3.769946     -5.954493      2.194600
  C      -5.213202     -6.279641      2.098357
  C      -5.849071     -6.083170      3.457511
  N      -5.503440     -4.754037      3.996394
  Mo     -3.592648     -4.298793      3.694908
  N      -2.370644     -5.656420      4.533340
  C      -1.798486     -6.503647      3.485785
  C      -2.946610     -7.093527      2.679597
  H      -1.158768     -7.313628      3.871954
  H      -1.151666     -5.903855      2.820279
  H      -3.568966     -7.715656      3.336780
  H      -2.607095     -7.710077      1.827046
  H      -6.936437     -6.214641      3.339565
  H      -5.519376     -6.881490      4.150324
  H      -5.665654     -5.572020      1.389606
  H      -5.355140     -7.304640      1.710446
  H      -3.044272     -3.601810     -0.101277
  H      -4.682931     -3.895689      0.480984
  H      -2.135176     -5.513170      0.971063
  H      -3.579725     -6.061236      0.070716
  C      -3.667642     -1.162691      0.674802
  C      -2.773913     -1.889246      1.701785
  C      -2.735165     -1.013306      2.954085
  C      -1.327599     -2.007506      1.136909
  C      -0.349046     -2.749631      2.048369
  C       0.909122     -3.294907      1.363108
  C       0.640522     -4.459691      0.402702
  C       1.900024     -4.807691     -0.417610
  C       3.199303     -4.569673      0.383947
  C       2.955458     -4.779940      1.880421
  C       1.940390     -3.750948      2.420712
  C      -6.219976     -2.761172      5.295576
  C      -6.662881     -4.053610      4.609278
  C      -7.319978     -4.950363      5.677473
  C      -7.713821     -3.699081      3.518535
  C      -7.210918     -2.706879      2.466404
  C      -8.053959     -2.613644      1.186164
  C      -9.537890     -2.319566      1.435954
  C     -10.261230     -1.957029      0.121850
  C      -9.686079     -2.723118     -1.092051
  C      -9.107053     -4.071726     -0.657553
  C      -7.908459     -3.867072      0.290017
  C      -3.110819     -5.399111      6.896706
  C      -2.214270     -6.169214      5.914731
  C      -2.623161     -7.651305      6.001600
  C      -0.723669     -6.035053      6.340570
  C      -0.161544     -4.614850      6.253112
  C       1.365824     -4.522808      6.274350
  C       1.997726     -5.119456      7.540156
  C       3.526054     -4.995118      7.532979
  C       3.971987     -3.541413      7.343420
  C       3.349117     -2.938352      6.079762
  C       1.823720     -3.067539      6.102788
  H      -4.707756     -1.131467      1.034865
  H      -3.660832     -1.641508     -0.314225
  H      -3.317005     -0.127968      0.542659
  H      -2.404608     -0.002840      2.670502
  H      -2.042557     -1.394972      3.711035
  H      -3.731486     -0.933962      3.410914
  H      -1.365410     -2.500671      0.150831
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  H      -0.884742     -3.594664      2.518941
  H      -0.033464     -2.092450      2.876526
  H       1.355352     -2.474817      0.767292
  H      -0.198843     -4.236394     -0.273670
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  H       1.846932     -5.860279     -0.740325
  H       1.920095     -4.201446     -1.337816
  H       3.553742     -3.537025      0.224444
  H       4.000406     -5.230105      0.017816
  H       2.570112     -5.802593      2.036878
  H       3.897642     -4.718873      2.446798
  H       1.393520     -4.189584      3.272830
  H       2.467378     -2.866573      2.814628
  H      -5.647992     -2.968439      6.209817
  H      -5.593086     -2.147734      4.637145
  H      -7.110815     -2.174401      5.566181
  H      -8.067136     -4.374101      6.244950
  H      -6.558402     -5.313044      6.384138
  H      -7.834233     -5.820815      5.244455
  H      -8.599566     -3.289132      4.032642
  H      -8.056950     -4.627423      3.032489
  H      -7.153577     -1.702144      2.917935
  H      -6.176010     -2.977042      2.193592
  H      -7.653090     -1.755229      0.615076
  H      -9.650277     -1.505165      2.170260
  H     -10.007914     -3.208638      1.890607
  H     -10.178810     -0.872916     -0.058316
  H     -11.336982     -2.173162      0.224777
  H     -10.461093     -2.856559     -1.862362
  H      -8.882446     -2.130587     -1.562203
  H      -9.895071     -4.649848     -0.144352
  H      -8.805529     -4.671607     -1.530378
  H      -6.978836     -3.770087     -0.296501
  H      -7.784568     -4.764858      0.918071
  H      -3.229905     -5.982851      7.821774
  H      -2.697976     -4.420934      7.160335
  H      -4.108820     -5.237128      6.463410
  H      -2.052604     -8.292237      5.314298
  H      -2.438422     -8.017137      7.022834
  H      -3.695910     -7.770335      5.783369
  H      -0.631836     -6.423794      7.369034
  H      -0.118903     -6.708749      5.705954
  H      -0.560491     -3.999425      7.078210
  H      -0.529294     -4.152967      5.322311
  H       1.750520     -5.100824      5.408172
  H       1.590496     -4.581100      8.417600
  H       1.706168     -6.175783      7.655357
  H       3.948242     -5.412462      8.461526
  H       3.929589     -5.603074      6.702133
  H       5.071464     -3.475221      7.305913
  H       3.647860     -2.949078      8.218905
  H       3.644418     -1.882516      5.967151
  H       3.739857     -3.472840      5.193713
  H       1.385096     -2.641170      5.185914
  H       1.419357     -2.476016      6.945884
  N      -3.283441     -2.956456      5.073751
  N      -3.044114     -2.225137      5.923410
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.265121578095
  N      -3.308195     -3.255495      2.030085
  C      -3.601526     -3.997123      0.797082
  C      -3.222418     -5.449507      0.956194
  N      -3.774889     -5.963132      2.228191
  C      -5.216867     -6.283541      2.120069
  C      -5.868437     -6.078615      3.471863
  N      -5.526580     -4.749297      4.006582
  Mo     -3.614521     -4.295795      3.734944
  N      -2.404492     -5.656677      4.574254
  C      -1.818986     -6.510458      3.540593
  C      -2.959841     -7.101526      2.723809
  H      -1.185599     -7.313803      3.945029
  H      -1.158636     -5.919522      2.880591
  H      -3.590160     -7.721059      3.374681
  H      -2.615243     -7.719347      1.874404
  H      -6.955049     -6.205046      3.342564
  H      -5.551984     -6.873910      4.174085
  H      -5.659114     -5.579496      1.402311
  H      -5.357256     -7.309758      1.734983
  H      -3.027862     -3.606848     -0.058758
  H      -4.669038     -3.899384      0.514647
  H      -2.128812     -5.527567      1.018557
  H      -3.567521     -6.069244      0.107600
  C      -3.697765     -1.163701      0.738919
  C      -2.779565     -1.892069      1.742367
  C      -2.722614     -1.022414      2.995570
  C      -1.349431     -1.998992      1.139459
  C      -0.332114     -2.719115      2.020448
  C       0.911461     -3.236774      1.290665
  C       0.628837     -4.399284      0.332851
  C       1.864600     -4.727451     -0.527479
  C       3.184685     -4.473429      0.230502
  C       2.994280     -4.690582      1.732128
  C       1.983872     -3.680233      2.309088
  C      -6.257515     -2.750945      5.288701
  C      -6.692785     -4.044384      4.605126
  C      -7.363084     -4.934423      5.669472
  C      -7.728592     -3.698306      3.499098
  C      -7.216841     -2.710328      2.449703
  C      -8.042128     -2.632292      1.157897
  C      -9.530298     -2.347352      1.384565
  C     -10.237225     -2.001186      0.059160
  C      -9.638230     -2.768242     -1.140260
  C      -9.054961     -4.108464     -0.690494
  C      -7.874999     -3.890982      0.274521
  C      -3.109614     -5.329306      6.936545
  C      -2.234745     -6.137328      5.972353
  C      -2.680441     -7.606668      6.107272
  C      -0.741256     -6.023775      6.390588
  C      -0.146765     -4.619963      6.288434
  C       1.381353     -4.568591      6.315037
  C       1.990911     -5.163960      7.591024
  C       3.520242     -5.083625      7.588258
  C       4.009080     -3.648829      7.374393
  C       3.407011     -3.046879      6.101873
  C       1.880210     -3.130953      6.121189
  H      -4.727588     -1.133421      1.123554
  H      -3.714111     -1.638860     -0.250364
  H      -3.352936     -0.128930      0.600018
  H      -2.403522     -0.010051      2.708657
  H      -2.015475     -1.399941      3.738694
  H      -3.708695     -0.948473      3.472201
  H      -1.412252     -2.499184      0.159374
  H      -1.000454     -0.974299      0.927052
  H      -0.833049     -3.575568      2.507885
  H      -0.005745     -2.058063      2.839919
  H       1.324993     -2.406426      0.686891
  H      -0.233516     -4.184151     -0.315378
  H       0.344292     -5.278731      0.938761
  H       1.815194     -5.778798     -0.852010
  H       1.846533     -4.119936     -1.445952
  H       3.519206     -3.436509      0.061709
  H       3.982076     -5.120000     -0.164878
  H       2.631580     -5.718867      1.900113
  H       3.952857     -4.616761      2.267133
  H       1.474973     -4.126732      3.178409
  H       2.509395     -2.789611      2.687935
  H      -5.665352     -2.951727      6.189262
  H      -5.654366     -2.121828      4.624321
  H      -7.152334     -2.181505      5.579771
  H      -8.128600     -4.362601      6.214389
  H      -6.614396     -5.279882      6.396277
  H      -7.857369     -5.814508      5.235580
  H      -8.624664     -3.291731      3.996542
  H      -8.062193     -4.628947      3.013060
  H      -7.169244     -1.703517      2.894981
  H      -6.177378     -2.975633      2.191977
  H      -7.639293     -1.776328      0.585799
  H      -9.659246     -1.528546      2.109835
  H     -10.000526     -3.233997      1.841788
  H     -10.163417     -0.918331     -0.127230
  H     -11.311606     -2.225818      0.148137
  H     -10.400260     -2.911292     -1.920582
  H      -8.834356     -2.171500     -1.602679
  H      -9.845762     -4.691020     -0.188440
  H      -8.735143     -4.710555     -1.554247
  H      -6.935477     -3.794334     -0.294439
  H      -7.757172     -4.782700      0.910747
  H      -3.190727     -5.868013      7.891048
  H      -2.704742     -4.334461      7.137805
  H      -4.122333     -5.202136      6.527403
  H      -2.131045     -8.285560      5.442850
  H      -2.504595     -7.945867      7.138183
  H      -3.755222     -7.703201      5.894982
  H      -0.652182     -6.404244      7.421772
  H      -0.152243     -6.717578      5.764922
  H      -0.533787     -3.984014      7.102404
  H      -0.498503     -4.158483      5.351534
  H       1.753198     -5.169926      5.460294
  H       1.596183     -4.602775      8.458726
  H       1.667968     -6.208212      7.721582
  H       3.926738     -5.495506      8.525100
  H       3.909834     -5.719286      6.772564
  H       5.109137     -3.616818      7.337474
  H       3.704889     -3.032566      8.239407
  H       3.733898     -2.003028      5.974728
  H       3.784441     -3.603472      5.225013
  H       1.456253     -2.709331      5.196606
  H       1.489148     -2.512829      6.950329
  N      -3.320317     -2.963268      5.107291
  N      -3.079216     -2.236671      5.966124
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.265894071737
  N      -3.282578     -3.284564      2.038725
  C      -3.578473     -4.020850      0.803920
  C      -3.211350     -5.477839      0.963379
  N      -3.775388     -5.988237      2.230921
  C      -5.217253     -6.301150      2.113779
  C      -5.882118     -6.086391      3.460236
  N      -5.540507     -4.757106      3.992392
  Mo     -3.622936     -4.311499      3.743560
  N      -2.424072     -5.680873      4.584123
  C      -1.832222     -6.538130      3.559016
  C      -2.970128     -7.127643      2.733851
  H      -1.206623     -7.340019      3.977262
  H      -1.160270     -5.954898      2.903225
  H      -3.606287     -7.743898      3.381761
  H      -2.622138     -7.748515      1.888150
  H      -6.967832     -6.208930      3.321359
  H      -5.575592     -6.879876      4.168954
  H      -5.651264     -5.599492      1.389129
  H      -5.361474     -7.328467      1.732997
  H      -3.002698     -3.632751     -0.050958
  H      -4.645151     -3.916755      0.520313
  H      -2.118607     -5.563558      1.030415
  H      -3.556195     -6.092869      0.111426
  C      -3.678252     -1.187737      0.746259
  C      -2.762320     -1.916719      1.753193
  C      -2.712682     -1.049475      3.007642
  C      -1.329285     -2.020590      1.159863
  C      -0.316785     -2.723060      2.059380
  C       0.937589     -3.236451      1.346146
  C       0.666732     -4.404790      0.392956
  C       1.911201     -4.736597     -0.452162
  C       3.222493     -4.472704      0.316007
  C       3.018973     -4.681005      1.816398
  C       2.000809     -3.670806      2.377919
  C      -6.275510     -2.766236      5.283795
  C      -6.709165     -4.053734      4.589435
  C      -7.387910     -4.946309      5.646372
  C      -7.740547     -3.698769      3.481447
  C      -7.226232     -2.706018      2.438485
  C      -8.056650     -2.614139      1.150222
  C      -9.541168     -2.321958      1.389391
  C     -10.254125     -1.959398      0.072442
  C      -9.665092     -2.715810     -1.137295
  C      -9.089434     -4.064432     -0.705103
  C      -7.904494     -3.867397      0.257146
  C      -3.103907     -5.347885      6.954748
  C      -2.232784     -6.150502      5.984003
  C      -2.670138     -7.624014      6.131181
  C      -0.737903     -6.025687      6.381361
  C      -0.163371     -4.614709      6.277267
  C       1.365159     -4.549061      6.265038
  C       2.010984     -5.146483      7.521681
  C       3.538521     -5.055950      7.478225
  C       4.012645     -3.617856      7.257161
  C       3.371550     -3.012643      6.006106
  C       1.847028     -3.106360      6.067549
  H      -4.707170     -1.152293      1.131277
  H      -3.696027     -1.666893     -0.240810
  H      -3.330697     -0.155152      0.602656
  H      -2.383951     -0.039328      2.725573
  H      -2.016156     -1.433469      3.757737
  H      -3.702912     -0.968932      3.472603
  H      -1.383133     -2.535236      0.187696
  H      -0.983294     -0.998191      0.933402
  H      -0.813305     -3.579442      2.551613
  H      -0.005657     -2.049888      2.874413
  H       1.353920     -2.407383      0.743627
  H      -0.188161     -4.193551     -0.266059
  H       0.374383     -5.280192      1.000243
  H       1.867209     -5.790475     -0.768257
  H       1.901149     -4.137210     -1.375801
  H       3.555694     -3.436336      0.143292
  H       4.025024     -5.119738     -0.067460
  H       2.659309     -5.709240      1.987842
  H       3.972491     -4.599711      2.358999
  H       1.486581     -4.113447      3.245816
  H       2.520089     -2.776243      2.755977
  H      -5.660558     -2.973587      6.166374
  H      -5.697451     -2.118268      4.615821
  H      -7.170653     -2.215201      5.606480
  H      -8.167908     -4.381824      6.176747
  H      -6.647961     -5.281940      6.386157
  H      -7.865093     -5.832430      5.206631
  H      -8.638362     -3.294782      3.976937
  H      -8.073821     -4.625381      2.988293
  H      -7.172063     -1.703084      2.890476
  H      -6.189544     -2.975458      2.175403
  H      -7.651937     -1.756907      0.582173
  H      -9.659337     -1.507718      2.121232
  H     -10.014456     -3.208040      1.843216
  H     -10.177259     -0.875302     -0.103620
  H     -11.328580     -2.180768      0.165509
  H     -10.432074     -2.845823     -1.914773
  H      -8.860357     -2.119134     -1.597300
  H      -9.882354     -4.647325     -0.207661
  H      -8.776807     -4.658149     -1.577031
  H      -6.965667     -3.776517     -0.313310
  H      -7.794860     -4.765031      0.885664
  H      -3.129199     -5.863563      7.924174
  H      -2.731491     -4.333819      7.118023
  H      -4.133906     -5.272760      6.576845
  H      -2.122433     -8.306722      5.469244
  H      -2.489666     -7.957402      7.162586
  H      -3.745026     -7.724098      5.923771
  H      -0.627395     -6.413784      7.406861
  H      -0.150518     -6.706062      5.740343
  H      -0.538105     -3.988519      7.103911
  H      -0.542276     -4.151066      5.351742
  H       1.720536     -5.141213      5.397677
  H       1.635667     -4.594467      8.403074
  H       1.699241     -6.193600      7.653742
  H       3.971821     -5.466584      8.403346
  H       3.911431     -5.687534      6.652280
  H       5.110709     -3.581168      7.186583
  H       3.733442     -3.007137      8.133857
  H       3.688103     -1.965903      5.878236
  H       3.728381     -3.559681      5.115436
  H       1.395106     -2.684061      5.156704
  H       1.474873     -2.494690      6.909318
  N      -3.337882     -2.961261      5.103703
  N      -3.099555     -2.224128      5.954597
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266310114427
  N      -3.253789     -3.305188      2.052543
  C      -3.571817     -4.039695      0.822322
  C      -3.218172     -5.500380      0.981813
  N      -3.784846     -6.002609      2.249856
  C      -5.227942     -6.304626      2.133610
  C      -5.896985     -6.073710      3.476517
  N      -5.549419     -4.742697      4.000145
  Mo     -3.624583     -4.312253      3.763066
  N      -2.439889     -5.695308      4.602113
  C      -1.848158     -6.558355      3.582904
  C      -2.988588     -7.143539      2.757435
  H      -1.235022     -7.364017      4.013827
  H      -1.164533     -5.987191      2.927561
  H      -3.627743     -7.753578      3.409213
  H      -2.642928     -7.771310      1.915801
  H      -6.982465     -6.191017      3.331990
  H      -5.597982     -6.864531      4.191857
  H      -5.657528     -5.606767      1.402120
  H      -5.382261     -7.334197      1.762513
  H      -3.004845     -3.658896     -0.041322
  H      -4.641433     -3.928168      0.551937
  H      -2.125498     -5.595424      1.044246
  H      -3.571712     -6.111020      0.130280
  C      -3.697726     -1.218367      0.756060
  C      -2.754272     -1.932087      1.749629
  C      -2.684931     -1.052810      2.994939
  C      -1.332873     -2.027896      1.126740
  C      -0.284331     -2.679956      2.024624
  C       0.959446     -3.195615      1.292480
  C       0.679566     -4.407661      0.397665
  C       1.902448     -4.756484     -0.473054
  C       3.233230     -4.436802      0.238905
  C       3.082358     -4.584217      1.752831
  C       2.064741     -3.567418      2.305281
  C      -6.278306     -2.744852      5.283991
  C      -6.716388     -4.032964      4.592013
  C      -7.404546     -4.915119      5.652463
  C      -7.743024     -3.678447      3.478370
  C      -7.222200     -2.697962      2.426168
  C      -8.052281     -2.614592      1.135835
  C      -9.535801     -2.314034      1.375034
  C     -10.249573     -1.958537      0.055777
  C      -9.661282     -2.722734     -1.149740
  C      -9.091984     -4.072049     -0.710015
  C      -7.907205     -3.876874      0.254157
  C      -3.110309     -5.380300      6.979137
  C      -2.237952     -6.169034      5.996731
  C      -2.673624     -7.646908      6.124255
  C      -0.744543     -6.047502      6.388915
  C      -0.179985     -4.629546      6.320439
  C       1.349629     -4.557642      6.296030
  C       2.006445     -5.189488      7.530780
  C       3.534108     -5.096766      7.476786
  C       4.006413     -3.652621      7.291411
  C       3.352966     -3.011605      6.064360
  C       1.828286     -3.108356      6.136514
  H      -4.716787     -1.180097      1.167810
  H      -3.739111     -1.712132     -0.223864
  H      -3.356209     -0.186979      0.589530
  H      -2.355394     -0.046565      2.698633
  H      -1.979800     -1.434045      3.739489
  H      -3.669822     -0.962884      3.469683
  H      -1.399731     -2.577896      0.175051
  H      -1.010344     -1.008707      0.854784
  H      -0.747272     -3.526917      2.563217
  H       0.035490     -1.968756      2.803951
  H       1.338934     -2.382904      0.644977
  H      -0.198570     -4.236565     -0.242774
  H       0.418628     -5.260562      1.050012
  H       1.867043     -5.824690     -0.739894
  H       1.852331     -4.199753     -1.422254
  H       3.542321     -3.403137      0.011284
  H       4.034434     -5.087358     -0.142830
  H       2.747920     -5.610592      1.979150
  H       4.052346     -4.462723      2.258587
  H       1.589267     -3.980041      3.209798
  H       2.580560     -2.648018      2.625812
  H      -5.644714     -2.953021      6.153376
  H      -5.719085     -2.089079      4.606336
  H      -7.171185     -2.203367      5.629610
  H      -8.196604     -4.348358      6.162462
  H      -6.672604     -5.234925      6.408402
  H      -7.868276     -5.811726      5.218466
  H      -8.640767     -3.266105      3.967356
  H      -8.079012     -4.607818      2.990914
  H      -7.163843     -1.690251      2.867676
  H      -6.186961     -2.976488      2.166096
  H      -7.644331     -1.764142      0.559810
  H      -9.648406     -1.491868      2.099707
  H     -10.012563     -3.193969      1.837433
  H     -10.172256     -0.875180     -0.127183
  H     -11.324471     -2.179271      0.150807
  H     -10.428812     -2.854707     -1.927077
  H      -8.853816     -2.131266     -1.612316
  H      -9.889123     -4.649635     -0.212395
  H      -8.779576     -4.670076     -1.579703
  H      -6.965821     -3.798931     -0.314673
  H      -7.807430     -4.770267      0.891112
  H      -3.089107     -5.882685      7.956326
  H      -2.769319     -4.351775      7.121489
  H      -4.152050     -5.350541      6.626381
  H      -2.120712     -8.322961      5.457410
  H      -2.501788     -7.993732      7.153070
  H      -3.747352     -7.742770      5.905639
  H      -0.625691     -6.464527      7.401880
  H      -0.154925     -6.703695      5.724471
  H      -0.550661     -4.029079      7.168070
  H      -0.569273     -4.143277      5.410381
  H       1.698662     -5.123925      5.408823
  H       1.637986     -4.664728      8.431705
  H       1.697397     -6.241251      7.633785
  H       3.974750     -5.530030      8.388824
  H       3.901584     -5.707079      6.632430
  H       5.104198     -3.616066      7.207521
  H       3.739973     -3.066321      8.188827
  H       3.667554     -1.960340      5.966877
  H       3.703641     -3.530309      5.154401
  H       1.368875     -2.663023      5.239878
  H       1.463205     -2.519573      6.997624
  N      -3.345724     -2.937496      5.109532
  N      -3.111237     -2.185153      5.946477
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266621717984
  N      -3.247049     -3.298032      2.081376
  C      -3.575823     -4.020193      0.844870
  C      -3.232042     -5.484937      0.989038
  N      -3.803013     -5.997161      2.250773
  C      -5.246237     -6.294957      2.128583
  C      -5.919695     -6.071626      3.470301
  N      -5.573571     -4.743411      4.005092
  Mo     -3.643704     -4.312839      3.782558
  N      -2.460553     -5.706225      4.606304
  C      -1.870081     -6.566126      3.580805
  C      -3.010629     -7.143537      2.751239
  H      -1.263495     -7.377354      4.009967
  H      -1.183038     -5.995759      2.928433
  H      -3.650158     -7.756730      3.400270
  H      -2.664733     -7.767745      1.906974
  H      -7.004276     -6.188378      3.318376
  H      -5.623188     -6.868200      4.180526
  H      -5.674121     -5.592495      1.399974
  H      -5.403735     -7.322230      1.752176
  H      -3.011644     -3.636016     -0.019111
  H      -4.646296     -3.900751      0.580902
  H      -2.139840     -5.586812      1.050547
  H      -3.588630     -6.082649      0.129627
  C      -3.692991     -1.201625      0.793089
  C      -2.750952     -1.920953      1.783710
  C      -2.679811     -1.044447      3.030929
  C      -1.326819     -2.016118      1.165302
  C      -0.279908     -2.655712      2.076654
  C       0.964302     -3.189147      1.356380
  C       0.680417     -4.418216      0.485489
  C       1.903810     -4.792287     -0.375404
  C       3.235084     -4.464045      0.332997
  C       3.079577     -4.580701      1.849719
  C       2.065947     -3.546672      2.379330
  C      -6.317551     -2.755299      5.299439
  C      -6.745819     -4.040134      4.593804
  C      -7.443580     -4.928832      5.643056
  C      -7.762403     -3.680434      3.472366
  C      -7.231272     -2.699649      2.424973
  C      -8.045775     -2.621343      1.123989
  C      -9.534072     -2.327503      1.345046
  C     -10.233781     -1.975997      0.016127
  C      -9.623012     -2.734443     -1.182615
  C      -9.053709     -4.082532     -0.737164
  C      -7.883943     -3.884343      0.246192
  C      -3.090365     -5.358669      6.984176
  C      -2.236392     -6.166489      6.000440
  C      -2.681056     -7.639790      6.156486
  C      -0.736848     -6.045502      6.366932
  C      -0.175889     -4.624485      6.296375
  C       1.352758     -4.550332      6.226184
  C       2.046933     -5.202309      7.430280
  C       3.573034     -5.110718      7.329557
  C       4.042463     -3.663972      7.152181
  C       3.350059     -3.001026      5.957851
  C       1.827551     -3.097899      6.077552
  H      -4.711556     -1.160291      1.206959
  H      -3.737597     -1.693486     -0.187918
  H      -3.346394     -0.171156      0.629077
  H      -2.331075     -0.042869      2.739066
  H      -1.987720     -1.439210      3.780862
  H      -3.668713     -0.939051      3.494689
  H      -1.387722     -2.578777      0.220439
  H      -1.005500     -0.999501      0.881979
  H      -0.744141     -3.491571      2.630139
  H       0.040485     -1.929318      2.842154
  H       1.347434     -2.389742      0.694277
  H      -0.194955     -4.254643     -0.161046
  H       0.412206     -5.255605      1.155067
  H       1.863778     -5.866451     -0.617902
  H       1.858847     -4.256494     -1.337108
  H       3.550239     -3.436423      0.085591
  H       4.033814     -5.127079     -0.033094
  H       2.738310     -5.600905      2.094475
  H       4.049437     -4.454244      2.355092
  H       1.585986     -3.939269      3.290990
  H       2.586537     -2.623642      2.682413
  H      -5.687218     -2.969410      6.169903
  H      -5.759289     -2.089914      4.629484
  H      -7.215279     -2.222867      5.647678
  H      -8.250170     -4.368404      6.137717
  H      -6.721355     -5.240899      6.412444
  H      -7.890476     -5.831142      5.202412
  H      -8.664543     -3.268132      3.953647
  H      -8.093027     -4.609503      2.979655
  H      -7.181741     -1.690356      2.864784
  H      -6.192412     -2.976934      2.177624
  H      -7.634548     -1.769496      0.552077
  H      -9.658646     -1.504582      2.067451
  H     -10.012295     -3.209798      1.802004
  H     -10.163182     -0.891547     -0.164784
  H     -11.308104     -2.206586      0.096675
  H     -10.378621     -2.869532     -1.971459
  H      -8.811524     -2.137722     -1.631839
  H      -9.856072     -4.665391     -0.253634
  H      -8.724537     -4.675883     -1.604236
  H      -6.933737     -3.805479     -0.308169
  H      -7.793344     -4.777077      0.886261
  H      -3.025382     -5.824841      7.978234
  H      -2.764406     -4.319507      7.079306
  H      -4.143365     -5.363904      6.665195
  H      -2.134670     -8.332400      5.501063
  H      -2.509436     -7.969092      7.191625
  H      -3.756387     -7.731035      5.941193
  H      -0.598613     -6.468948      7.375010
  H      -0.157351     -6.694659      5.686458
  H      -0.521659     -4.033834      7.161486
  H      -0.592025     -4.130581      5.402412
  H       1.673853     -5.101739      5.318744
  H       1.707535     -4.692141      8.351041
  H       1.740422     -6.256090      7.524608
  H       4.040913     -5.557503      8.221789
  H       3.913104     -5.708953      6.465073
  H       5.137162     -3.629357      7.030186
  H       3.809446     -3.091843      8.068184
  H       3.662327     -1.947799      5.870419
  H       3.671371     -3.503336      5.027809
  H       1.340588     -2.636475      5.203340
  H       1.491824     -2.523799      6.960509
  N      -3.378884     -2.940650      5.140888
  N      -3.153465     -2.189186      5.978555
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266723290752
  N      -3.234010     -3.309052      2.079594
  C      -3.558658     -4.034976      0.842545
  C      -3.218731     -5.499279      0.991367
  N      -3.796232     -6.008067      2.252840
  C      -5.239792     -6.306875      2.125928
  C      -5.917424     -6.081346      3.464594
  N      -5.575267     -4.750061      3.998506
  Mo     -3.643904     -4.317609      3.781770
  N      -2.461431     -5.707447      4.612875
  C      -1.866897     -6.572308      3.590697
  C      -3.004051     -7.153028      2.760443
  H      -1.263670     -7.383422      4.024124
  H      -1.177932     -6.004215      2.939035
  H      -3.645388     -7.764100      3.409731
  H      -2.655007     -7.780214      1.919636
  H      -7.001337     -6.200826      3.309554
  H      -5.621439     -6.875761      4.177290
  H      -5.664930     -5.606388      1.393872
  H      -5.394902     -7.335272      1.751477
  H      -2.989436     -3.654078     -0.019809
  H      -4.627519     -3.914450      0.573539
  H      -2.127288     -5.604108      1.058374
  H      -3.572786     -6.098192      0.131687
  C      -3.687111     -1.203547      0.803949
  C      -2.742243     -1.928897      1.786580
  C      -2.672454     -1.064270      3.042600
  C      -1.318042     -2.015287      1.166387
  C      -0.266695     -2.658610      2.070482
  C       0.974951     -3.187960      1.343023
  C       0.689696     -4.412780      0.466647
  C       1.911072     -4.781929     -0.399517
  C       3.244489     -4.456900      0.307095
  C       3.092897     -4.580513      1.824043
  C       2.080442     -3.548737      2.360504
  C      -6.326366     -2.763050      5.293160
  C      -6.750200     -4.048515      4.585844
  C      -7.446123     -4.940427      5.633088
  C      -7.767535     -3.687477      3.465429
  C      -7.236243     -2.707580      2.417362
  C      -8.056288     -2.621336      1.120610
  C      -9.541273     -2.315577      1.347585
  C     -10.243568     -1.956565      0.021622
  C      -9.641615     -2.715827     -1.181398
  C      -9.081612     -4.069993     -0.742079
  C      -7.908253     -3.883970      0.239808
  C      -3.092310     -5.342154      6.989895
  C      -2.241696     -6.159727      6.011824
  C      -2.690470     -7.629351      6.179709
  C      -0.741641     -6.039075      6.380561
  C      -0.178811     -4.618276      6.312297
  C       1.348982     -4.544803      6.239135
  C       2.047133     -5.201946      7.437989
  C       3.573073     -5.110884      7.332758
  C       4.043311     -3.663799      7.158530
  C       3.346358     -2.995227      5.969772
  C       1.824241     -3.092336      6.093798
  H      -4.706041     -1.170395      1.217749
  H      -3.730010     -1.683904     -0.182542
  H      -3.343716     -0.169942      0.652117
  H      -2.316201     -0.062110      2.761773
  H      -1.986997     -1.469990      3.792859
  H      -3.663287     -0.957181      3.502996
  H      -1.377310     -2.570493      0.216568
  H      -1.001179     -0.994870      0.891561
  H      -0.728843     -3.498068      2.620491
  H       0.056447     -1.936370      2.838730
  H       1.354222     -2.385008      0.682576
  H      -0.188120     -4.246995     -0.176272
  H       0.425112     -5.253501      1.133592
  H       1.871310     -5.855043     -0.646704
  H       1.863014     -4.241737     -1.358555
  H       3.558828     -3.427950      0.063917
  H       4.042529     -5.117774     -0.064323
  H       2.751092     -5.601755      2.064411
  H       4.063724     -4.457258      2.328199
  H       1.602956     -3.945092      3.271569
  H       2.601342     -2.626904      2.666382
  H      -5.702507     -2.976521      6.168636
  H      -5.762965     -2.097694      4.627615
  H      -7.226754     -2.229999      5.633822
  H      -8.256335     -4.382598      6.125277
  H      -6.724448     -5.248825      6.404449
  H      -7.888269     -5.845178      5.192504
  H      -8.667116     -3.272304      3.949294
  H      -8.102328     -4.615635      2.973888
  H      -7.179449     -1.699226      2.858924
  H      -6.199905     -2.989720      2.164776
  H      -7.640769     -1.771740      0.548151
  H      -9.656486     -1.493361      2.072254
  H     -10.024662     -3.195274      1.804603
  H     -10.167340     -0.872066     -0.156647
  H     -11.318939     -2.181129      0.105073
  H     -10.399671     -2.842080     -1.969301
  H      -8.826249     -2.123815     -1.630074
  H      -9.887386     -4.648315     -0.258580
  H      -8.759045     -4.662934     -1.611855
  H      -6.958395     -3.813142     -0.316389
  H      -7.824742     -4.778590      0.878170
  H      -3.024581     -5.797465      7.989038
  H      -2.765308     -4.302905      7.072232
  H      -4.146629     -5.349642      6.675621
  H      -2.138372     -8.329209      5.537489
  H      -2.529059     -7.946960      7.220303
  H      -3.763722     -7.722166      5.954964
  H      -0.605306     -6.462772      7.389147
  H      -0.161611     -6.688863      5.701103
  H      -0.522068     -4.029890      7.180070
  H      -0.596444     -4.121356      5.420799
  H       1.666527     -5.093523      5.328662
  H       1.710876     -4.694261      8.361457
  H       1.740177     -6.255837      7.529776
  H       4.043711     -5.561712      8.221412
  H       3.909266     -5.705922      6.464372
  H       5.137489     -3.629575      7.032198
  H       3.814582     -3.095009      8.077850
  H       3.658331     -1.941734      5.885313
  H       3.663568     -3.493862      5.036296
  H       1.335070     -2.626650      5.223046
  H       1.491418     -2.521725      6.980357
  N      -3.383788     -2.940434      5.130912
  N      -3.162384     -2.181475      5.963179
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266801606981
  N      -3.230491     -3.296362      2.085388
  C      -3.552858     -4.022585      0.847579
  C      -3.213336     -5.486102      0.996059
  N      -3.794232     -5.995819      2.256075
  C      -5.237286     -6.296645      2.125418
  C      -5.916800     -6.075647      3.463249
  N      -5.578777     -4.744019      4.000508
  Mo     -3.647355     -4.305546      3.786979
  N      -2.461237     -5.693242      4.618041
  C      -1.865199     -6.558221      3.595355
  C      -3.000961     -7.139994      2.765279
  H      -1.263509     -7.370575      4.028600
  H      -1.176304     -5.988713      2.945573
  H      -3.642644     -7.751008      3.414126
  H      -2.650503     -7.767131      1.925111
  H      -7.000253     -6.197379      3.306558
  H      -5.619731     -6.870348      4.174889
  H      -5.661129     -5.595157      1.393660
  H      -5.389313     -7.324590      1.748596
  H      -2.980962     -3.640777     -0.013028
  H      -4.620911     -3.901191      0.576473
  H      -2.122384     -5.592243      1.066463
  H      -3.565545     -6.084178      0.135152
  C      -3.689603     -1.196066      0.806953
  C      -2.742349     -1.915502      1.790098
  C      -2.670700     -1.047924      3.043826
  C      -1.319906     -2.000834      1.166800
  C      -0.264553     -2.637302      2.070863
  C       0.972288     -3.174942      1.342158
  C       0.682533     -4.408896      0.480480
  C       1.899651     -4.787864     -0.387130
  C       3.236480     -4.456918      0.310318
  C       3.091039     -4.563488      1.829325
  C       2.082666     -3.524001      2.357820
  C      -6.337798     -2.754744      5.286410
  C      -6.756543     -4.044889      4.584485
  C      -7.448592     -4.936255      5.634252
  C      -7.774581     -3.691259      3.462647
  C      -7.243545     -2.715982      2.410482
  C      -8.062346     -2.635783      1.113031
  C      -9.547302     -2.327689      1.335764
  C     -10.247233     -1.975250      0.006766
  C      -9.641722     -2.738568     -1.191742
  C      -9.083890     -4.091650     -0.746425
  C      -7.913870     -3.902743      0.238894
  C      -3.087767     -5.331738      6.999839
  C      -2.244914     -6.150488      6.016649
  C      -2.699420     -7.617692      6.178457
  C      -0.743063     -6.039627      6.385199
  C      -0.170875     -4.622317      6.323327
  C       1.356180     -4.558637      6.241576
  C       2.058054     -5.226179      7.432127
  C       3.583666     -5.144396      7.317539
  C       4.062229     -3.699644      7.147130
  C       3.361684     -3.020625      5.966588
  C       1.839938     -3.109063      6.098971
  H      -4.708966     -1.167375      1.219481
  H      -3.729547     -1.676725     -0.179456
  H      -3.350374     -0.161084      0.655562
  H      -2.308573     -0.048635      2.760576
  H      -1.988850     -1.454765      3.796017
  H      -3.661571     -0.934141      3.502416
  H      -1.379066     -2.559734      0.218913
  H      -1.007742     -0.979989      0.888690
  H      -0.726150     -3.471620      2.629423
  H       0.063735     -1.909502      2.831340
  H       1.347308     -2.379495      0.670193
  H      -0.198639     -4.250157     -0.159545
  H       0.422336     -5.242092      1.158328
  H       1.858385     -5.863433     -0.622406
  H       1.847579     -4.257872     -1.351410
  H       3.550831     -3.431096      0.054836
  H       4.032193     -5.122432     -0.057261
  H       2.747385     -5.581074      2.081969
  H       4.063731     -4.437076      2.328582
  H       1.608765     -3.908304      3.275572
  H       2.605899     -2.599423      2.650213
  H      -5.720126     -2.962163      6.167859
  H      -5.769587     -2.093454      4.621435
  H      -7.240685     -2.219417      5.616215
  H      -8.261743     -4.379796      6.123154
  H      -6.726256     -5.237611      6.407386
  H      -7.886178     -5.845030      5.197913
  H      -8.673526     -3.273795      3.945503
  H      -8.109263     -4.621980      2.976240
  H      -7.187505     -1.705680      2.847530
  H      -6.206871     -2.998605      2.160013
  H      -7.645415     -1.789403      0.536833
  H      -9.663299     -1.502356      2.056407
  H     -10.031817     -3.205167      1.795828
  H     -10.172497     -0.891516     -0.175681
  H     -11.322215     -2.201439      0.088605
  H     -10.396650     -2.866503     -1.982117
  H      -8.824266     -2.148410     -1.638824
  H      -9.891403     -4.667838     -0.263531
  H      -8.758868     -4.687517     -1.613029
  H      -6.962054     -3.836774     -0.314346
  H      -7.834475     -4.794049      0.882096
  H      -3.021455     -5.790969      7.997056
  H      -2.752444     -4.296113      7.084495
  H      -4.143127     -5.329282      6.689246
  H      -2.143939     -8.316731      5.538554
  H      -2.546084     -7.937427      7.219438
  H      -3.770942     -7.707975      5.945693
  H      -0.608415     -6.468565      7.391867
  H      -0.167949     -6.690072      5.702511
  H      -0.504952     -4.038025      7.197348
  H      -0.590368     -4.116420      5.437910
  H       1.663691     -5.105617      5.326701
  H       1.731007     -4.719989      8.359667
  H       1.744806     -6.278234      7.521295
  H       4.057164     -5.603251      8.200226
  H       3.909567     -5.736607      6.443367
  H       5.155527     -3.671682      7.013829
  H       3.843006     -3.134129      8.070688
  H       3.679241     -1.968818      5.884974
  H       3.669144     -3.516746      5.028723
  H       1.349212     -2.635906      5.233285
  H       1.515739     -2.540647      6.990129
  N      -3.397470     -2.931297      5.136715
  N      -3.184128     -2.168378      5.969217
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266827803693
  N      -3.224920     -3.284525      2.099115
  C      -3.550338     -4.005152      0.858306
  C      -3.215426     -5.470187      1.000569
  N      -3.798468     -5.983480      2.258609
  C      -5.241671     -6.282674      2.124964
  C      -5.921434     -6.068937      3.463725
  N      -5.583725     -4.739660      4.007912
  Mo     -3.651079     -4.298510      3.796988
  N      -2.461537     -5.688104      4.621707
  C      -1.869382     -6.553312      3.595924
  C      -3.006896     -7.130423      2.765041
  H      -1.270713     -7.369600      4.026302
  H      -1.179687     -5.982539      2.948469
  H      -3.649911     -7.741510      3.412389
  H      -2.657844     -7.756172      1.923267
  H      -7.004888     -6.189782      3.306531
  H      -5.624192     -6.866757      4.171590
  H      -5.663629     -5.576575      1.396458
  H      -5.393720     -7.308517      1.742470
  H      -2.977163     -3.621089     -0.000441
  H      -4.618035     -3.878558      0.588243
  H      -2.125030     -5.581034      1.071238
  H      -3.569629     -6.063201      0.137069
  C      -3.682826     -1.179926      0.828295
  C      -2.735051     -1.903676      1.807109
  C      -2.656924     -1.041049      3.063634
  C      -1.313587     -1.989346      1.181581
  C      -0.260999     -2.636386      2.081801
  C       0.970470     -3.181820      1.350039
  C       0.670580     -4.412184      0.486913
  C       1.883585     -4.797957     -0.383218
  C       3.223652     -4.478918      0.313558
  C       3.078722     -4.587388      1.832569
  C       2.079848     -3.540175      2.363474
  C      -6.350527     -2.749453      5.288494
  C      -6.763902     -4.042433      4.588326
  C      -7.455481     -4.934315      5.637689
  C      -7.779714     -3.693200      3.462956
  C      -7.244536     -2.721711      2.409445
  C      -8.056431     -2.647377      1.107636
  C      -9.542589     -2.338635      1.320715
  C     -10.235086     -1.992113     -0.013749
  C      -9.619682     -2.757039     -1.205862
  C      -9.065428     -4.109329     -0.753706
  C      -7.903143     -3.918323      0.240444
  C      -3.081855     -5.332279      7.005576
  C      -2.244248     -6.150738      6.017947
  C      -2.697527     -7.618458      6.174232
  C      -0.741121     -6.040323      6.383174
  C      -0.173699     -4.620724      6.331826
  C       1.351956     -4.551472      6.233209
  C       2.069453     -5.231919      7.406754
  C       3.593323     -5.143778      7.275770
  C       4.065546     -3.695406      7.119359
  C       3.349678     -3.003343      5.955928
  C       1.829746     -3.098971      6.103433
  H      -4.702629     -1.155502      1.239937
  H      -3.721219     -1.654234     -0.161353
  H      -3.344915     -0.143494      0.684147
  H      -2.284364     -0.044553      2.784143
  H      -1.980002     -1.457547      3.814909
  H      -3.647089     -0.918974      3.521313
  H      -1.373855     -2.540807      0.229650
  H      -0.999025     -0.967057      0.911863
  H      -0.729426     -3.469007      2.637382
  H       0.074367     -1.913765      2.843980
  H       1.349228     -2.388276      0.677856
  H      -0.210711     -4.246327     -0.151012
  H       0.407048     -5.244639      1.164238
  H       1.834263     -5.872670     -0.620681
  H       1.834283     -4.265169     -1.346032
  H       3.545595     -3.454966      0.060186
  H       4.013779     -5.149774     -0.056194
  H       2.725706     -5.602218      2.083196
  H       4.052745     -4.470789      2.331431
  H       1.603842     -3.921344      3.281585
  H       2.611021     -2.620179      2.655896
  H      -5.739193     -2.953071      6.175279
  H      -5.777631     -2.090646      4.625361
  H      -7.255927     -2.212899      5.609058
  H      -8.272320     -4.379727      6.122619
  H      -6.734252     -5.230743      6.413653
  H      -7.888055     -5.845920      5.202405
  H      -8.678944     -3.273214      3.942865
  H      -8.113694     -4.625320      2.979023
  H      -7.191301     -1.709773      2.842892
  H      -6.206371     -3.004632      2.165417
  H      -7.636305     -1.803626      0.529875
  H      -9.662870     -1.510613      2.037455
  H     -10.029309     -3.214660      1.781223
  H     -10.162681     -0.908735     -0.198946
  H     -11.309741     -2.221872      0.061763
  H     -10.367841     -2.886094     -2.002414
  H      -8.798380     -2.167497     -1.646587
  H      -9.876671     -4.684433     -0.275889
  H      -8.733613     -4.706723     -1.616587
  H      -6.946718     -3.856991     -0.305328
  H      -7.831122     -4.806682      0.888542
  H      -3.011277     -5.791589      8.002223
  H      -2.743966     -4.296955      7.087777
  H      -4.139117     -5.327553      6.701330
  H      -2.137051     -8.314145      5.534627
  H      -2.548275     -7.940447      7.214974
  H      -3.767679     -7.710815      5.936138
  H      -0.602513     -6.477383      7.385720
  H      -0.166892     -6.683259      5.692944
  H      -0.499416     -4.048574      7.217004
  H      -0.605022     -4.105253      5.457539
  H       1.649812     -5.086310      5.307880
  H       1.751384     -4.738116      8.344074
  H       1.760396     -6.285931      7.486102
  H       4.078289     -5.613348      8.146395
  H       3.910349     -5.722597      6.389465
  H       5.157106     -3.662059      6.974186
  H       3.854623     -3.143014      8.052707
  H       3.662281     -1.949377      5.884662
  H       3.648032     -3.486038      5.008205
  H       1.328638     -2.616100      5.249148
  H       1.513269     -2.543280      7.005376
  N      -3.406796     -2.930153      5.152170
  N      -3.199849     -2.165913      5.985483
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266837994792
  N      -3.222741     -3.292965      2.097309
  C      -3.548958     -4.017317      0.858672
  C      -3.217006     -5.482702      1.006116
  N      -3.802090     -5.989968      2.265720
  C      -5.245395     -6.287957      2.131011
  C      -5.926194     -6.070763      3.468969
  N      -5.588078     -4.740258      4.010134
  Mo     -3.654499     -4.299442      3.799198
  N      -2.463678     -5.685911      4.628695
  C      -1.874324     -6.557990      3.606931
  C      -3.013083     -7.136043      2.777778
  H      -1.277964     -7.373981      4.041037
  H      -1.183040     -5.990949      2.957809
  H      -3.657911     -7.742823      3.427341
  H      -2.664907     -7.766261      1.938956
  H      -7.009585     -6.191646      3.312345
  H      -5.629156     -6.866643      4.179065
  H      -5.665407     -5.582599      1.400678
  H      -5.398062     -7.314434      1.750386
  H      -2.975216     -3.636485     -0.000969
  H      -4.616468     -3.889738      0.588178
  H      -2.126971     -5.596091      1.077541
  H      -3.572567     -6.077839      0.144673
  C      -3.694865     -1.196840      0.818800
  C      -2.741206     -1.910637      1.799297
  C      -2.666917     -1.043273      3.052657
  C      -1.319325     -1.987564      1.172418
  C      -0.259904     -2.621865      2.073790
  C       0.974770     -3.160022      1.341618
  C       0.684274     -4.398057      0.486185
  C       1.898597     -4.776915     -0.385053
  C       3.237246     -4.442435      0.306990
  C       3.096313     -4.544258      1.826732
  C       2.090068     -3.502422      2.353965
  C      -6.354706     -2.747195      5.285572
  C      -6.768449     -4.041492      4.587979
  C      -7.460360     -4.930790      5.639323
  C      -7.784047     -3.693098      3.461505
  C      -7.246120     -2.725439      2.405690
  C      -8.058001     -2.650837      1.103927
  C      -9.542790     -2.335785      1.317327
  C     -10.234619     -1.988840     -0.017371
  C      -9.620578     -2.755772     -1.208567
  C      -9.072859     -4.110434     -0.755664
  C      -7.910773     -3.924427      0.239752
  C      -3.080782     -5.316120      7.010313
  C      -2.248919     -6.144743      6.026524
  C      -2.711561     -7.609147      6.187866
  C      -0.745226     -6.042662      6.392918
  C      -0.168538     -4.626898      6.336964
  C       1.357716     -4.568852      6.236590
  C       2.070057     -5.248730      7.413562
  C       3.594511     -5.172235      7.282682
  C       4.076948     -3.727976      7.120537
  C       3.367192     -3.036560      5.953199
  C       1.846309     -3.120598      6.099543
  H      -4.715358     -1.181577      1.229308
  H      -3.727613     -1.672935     -0.170298
  H      -3.366779     -0.157409      0.673524
  H      -2.296414     -0.046850      2.770230
  H      -1.989648     -1.456164      3.805824
  H      -3.657802     -0.922168      3.508772
  H      -1.375194     -2.542472      0.222487
  H      -1.014474     -0.963283      0.899279
  H      -0.720934     -3.455480      2.633883
  H       0.071213     -1.893058      2.831920
  H       1.344148     -2.366838      0.663842
  H      -0.200125     -4.244073     -0.150232
  H       0.430909     -5.229339      1.168772
  H       1.858468     -5.853178     -0.617278
  H       1.842287     -4.249011     -1.350206
  H       3.549532     -3.416957      0.047737
  H       4.032451     -5.108272     -0.060993
  H       2.751889     -5.560495      2.083371
  H       4.070398     -4.417158      2.322980
  H       1.619801     -3.881865      3.275774
  H       2.614181     -2.576022      2.638950
  H      -5.744342     -2.949028      6.173369
  H      -5.780548     -2.090706      4.621156
  H      -7.259888     -2.208949      5.603852
  H      -8.277610     -4.375417      6.122654
  H      -6.739128     -5.225005      6.416183
  H      -7.892324     -5.843578      5.205884
  H      -8.681636     -3.269204      3.940942
  H      -8.121066     -4.625169      2.979901
  H      -7.189564     -1.712969      2.837337
  H      -6.208869     -3.012178      2.162113
  H      -7.634609     -1.810197      0.524056
  H      -9.659333     -1.506038      2.032717
  H     -10.032685     -3.209104      1.779556
  H     -10.160296     -0.905744     -0.203575
  H     -11.309675     -2.216847      0.058266
  H     -10.368045     -2.881369     -2.006368
  H      -8.795995     -2.169599     -1.647640
  H      -9.887207     -4.681812     -0.278678
  H      -8.742652     -4.709319     -1.618149
  H      -6.953142     -3.870132     -0.304728
  H      -7.845313     -4.811722      0.890032
  H      -3.011787     -5.770327      8.009337
  H      -2.735903     -4.282227      7.085776
  H      -4.138553     -5.306144      6.707716
  H      -2.153078     -8.310683      5.552674
  H      -2.567239     -7.927644      7.230326
  H      -3.781592     -7.696494      5.947080
  H      -0.610886     -6.476674      7.397264
  H      -0.174507     -6.692117      5.705994
  H      -0.488986     -4.050620      7.221372
  H      -0.597538     -4.110601      5.461937
  H       1.650932     -5.110844      5.313950
  H       1.755334     -4.748100      8.348404
  H       1.753271     -6.300081      7.497782
  H       4.075771     -5.641692      8.155454
  H       3.907591     -5.756850      6.398785
  H       5.168877     -3.702908      6.976284
  H       3.868746     -3.169913      8.051109
  H       3.687161     -1.985096      5.877273
  H       3.663010     -3.525857      5.008074
  H       1.349808     -2.638686      5.242047
  H       1.532747     -2.557814      6.998094
  N      -3.413856     -2.925182      5.149623
  N      -3.211571     -2.154869      5.978013
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266848831718
  N      -3.223024     -3.288419      2.098866
  C      -3.543392     -4.011981      0.858468
  C      -3.207413     -5.476606      1.005407
  N      -3.793375     -5.986513      2.263408
  C      -5.235389     -6.288855      2.125440
  C      -5.919462     -6.075829      3.462568
  N      -5.586440     -4.745199      4.006273
  Mo     -3.654270     -4.297561      3.799107
  N      -2.459143     -5.680296      4.628632
  C      -1.866210     -6.549983      3.607311
  C      -3.002139     -7.130589      2.775887
  H      -1.267218     -7.363761      4.041656
  H      -1.175753     -5.980268      2.959338
  H      -3.646332     -7.739710      3.423910
  H      -2.650937     -7.759184      1.937079
  H      -7.002192     -6.199998      3.304481
  H      -5.620880     -6.871783      4.171996
  H      -5.656282     -5.583411      1.395757
  H      -5.384111     -7.315086      1.742533
  H      -2.968107     -3.628320      0.001145
  H      -4.610411     -3.887188      0.584673
  H      -2.117055     -5.586573      1.078693
  H      -3.559588     -6.072230      0.142896
  C      -3.691592     -1.188080      0.824595
  C      -2.739473     -1.906452      1.803693
  C      -2.662810     -1.041892      3.058911
  C      -1.318082     -1.986689      1.176212
  C      -0.261993     -2.629528      2.075326
  C       0.969396     -3.172278      1.341025
  C       0.671028     -4.406383      0.482448
  C       1.882512     -4.789777     -0.390789
  C       3.223590     -4.465224      0.301280
  C       3.083076     -4.570455      1.820747
  C       2.083379     -3.524197      2.351696
  C      -6.360058     -2.758950      5.287960
  C      -6.769645     -4.051484      4.584833
  C      -7.460548     -4.946228      5.632342
  C      -7.785085     -3.701134      3.458529
  C      -7.248825     -2.727385      2.407322
  C      -8.060233     -2.648193      1.105449
  C      -9.545707     -2.337049      1.320082
  C     -10.237962     -1.984842     -0.013053
  C      -9.621377     -2.743822     -1.207944
  C      -9.071593     -4.099936     -0.762027
  C      -7.910538     -3.917413      0.235297
  C      -3.079620     -5.312947      7.009814
  C      -2.245177     -6.139656      6.026661
  C      -2.706679     -7.604689      6.187865
  C      -0.742058     -6.035937      6.394628
  C      -0.166528     -4.619714      6.337380
  C       1.360045     -4.560638      6.238571
  C       2.070713     -5.237636      7.418330
  C       3.595373     -5.159817      7.290551
  C       4.076418     -3.715276      7.127095
  C       3.368931     -3.027105      5.956471
  C       1.847724     -3.112225      6.099512
  H      -4.712367     -1.172724      1.234471
  H      -3.724116     -1.661297     -0.165903
  H      -3.362415     -0.148552      0.682311
  H      -2.290905     -0.045368      2.778669
  H      -1.985590     -1.457911      3.810573
  H      -3.653079     -0.920287      3.516259
  H      -1.376647     -2.537832      0.224189
  H      -1.008892     -0.962724      0.906678
  H      -0.727424     -3.462353      2.632884
  H       0.073186     -1.905073      2.835914
  H       1.343127     -2.379300      0.665439
  H      -0.212956     -4.245558     -0.152907
  H       0.413011     -5.238149      1.162774
  H       1.835666     -5.865024     -0.626626
  H       1.828747     -4.258409     -1.354261
  H       3.541798     -3.440877      0.044621
  H       4.014608     -5.134743     -0.069173
  H       2.733115     -5.585413      2.075039
  H       4.058329     -4.450394      2.316614
  H       1.611684     -3.903338      3.272969
  H       2.613232     -2.601584      2.638601
  H      -5.748149     -2.962507      6.174248
  H      -5.788807     -2.097469      4.625822
  H      -7.266855     -2.225348      5.609582
  H      -8.279379     -4.394917      6.117637
  H      -6.738995     -5.242020      6.408384
  H      -7.890173     -5.858127      5.194617
  H      -8.684348     -3.281731      3.938872
  H      -8.119428     -4.631877      2.972538
  H      -7.194562     -1.716903      2.843916
  H      -6.210846     -3.010737      2.162904
  H      -7.638178     -1.804089      0.529677
  H      -9.664011     -1.510973      2.039506
  H     -10.034035     -3.213443      1.778133
  H     -10.166509     -0.900560     -0.193658
  H     -11.312490     -2.216073      0.060991
  H     -10.367940     -2.866230     -2.007151
  H      -8.797507     -2.153641     -1.643032
  H      -9.885342     -4.675391     -0.288865
  H      -8.739683     -4.693601     -1.627528
  H      -6.952338     -3.859294     -0.307867
  H      -7.844628     -4.807754      0.881398
  H      -3.011827     -5.768469      8.008434
  H      -2.735878     -4.278840      7.087010
  H      -4.136892     -5.303408      6.705411
  H      -2.148400     -8.305903      5.552255
  H      -2.561437     -7.923499      7.230176
  H      -3.776932     -7.692588      5.948067
  H      -0.608714     -6.468668      7.399654
  H      -0.169966     -6.685986      5.709308
  H      -0.488144     -4.042512      7.220753
  H      -0.595104     -4.104648      5.461411
  H       1.655046     -5.104263      5.317467
  H       1.753579     -4.735827      8.351743
  H       1.754674     -6.289162      7.503829
  H       4.075299     -5.627278      8.165216
  H       3.911210     -5.745677      6.408437
  H       5.168769     -3.689064      6.985837
  H       3.864916     -3.155663      8.056013
  H       3.688103     -1.975443      5.879086
  H       3.667753     -3.518005      5.013060
  H       1.352534     -2.632894      5.239761
  H       1.531495     -2.547535      6.995932
  N      -3.419471     -2.923426      5.151259
  N      -3.221078     -2.153103      5.980328
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266852166619
  N      -3.224059     -3.284952      2.102830
  C      -3.545853     -4.006447      0.861735
  C      -3.212167     -5.471762      1.007130
  N      -3.797912     -5.981566      2.265123
  C      -5.240352     -6.281716      2.127900
  C      -5.923399     -6.069256      3.465629
  N      -5.587952     -4.739882      4.010524
  Mo     -3.655669     -4.294455      3.802365
  N      -2.460605     -5.678926      4.628682
  C      -1.870455     -6.548946      3.606345
  C      -3.008240     -7.127111      2.776081
  H      -1.271823     -7.363417      4.039680
  H      -1.179865     -5.980287      2.957474
  H      -3.652700     -7.735491      3.424571
  H      -2.659144     -7.755943      1.936549
  H      -7.006452     -6.191274      3.307949
  H      -5.625949     -6.866616      4.173998
  H      -5.660939     -5.574600      1.399619
  H      -5.390864     -7.307141      1.743534
  H      -2.970447     -3.622570      0.004643
  H      -4.612774     -3.879924      0.588364
  H      -2.121913     -5.583396      1.079198
  H      -3.566124     -6.066281      0.144580
  C      -3.690272     -1.181496      0.832340
  C      -2.738839     -1.902992      1.809960
  C      -2.661251     -1.040755      3.066741
  C      -1.317395     -1.983316      1.182215
  C      -0.262052     -2.629432      2.079836
  C       0.969414     -3.170647      1.344545
  C       0.670324     -4.401486      0.481495
  C       1.881851     -4.782777     -0.392610
  C       3.222937     -4.462122      0.301347
  C       3.081590     -4.572550      1.820344
  C       2.082619     -3.527262      2.354622
  C      -6.361094     -2.750466      5.288620
  C      -6.770725     -4.044056      4.587604
  C      -7.463149     -4.936347      5.636282
  C      -7.785000     -3.696445      3.459611
  C      -7.247776     -2.726587      2.405305
  C      -8.057097     -2.653941      1.101715
  C      -9.543352     -2.343797      1.312609
  C     -10.234174     -1.998676     -0.023212
  C      -9.613835     -2.761207     -1.213893
  C      -9.063127     -4.114795     -0.761564
  C      -7.904373     -3.926904      0.237534
  C      -3.078726     -5.314011      7.011425
  C      -2.245951     -6.140002      6.026282
  C      -2.709208     -7.604657      6.186895
  C      -0.742495     -6.038076      6.392593
  C      -0.166463     -4.621992      6.337059
  C       1.359962     -4.563247      6.234671
  C       2.072991     -5.243372      7.411309
  C       3.597410     -5.165325      7.280660
  C       4.078053     -3.720334      7.119909
  C       3.368449     -3.029360      5.952151
  C       1.847571     -3.114582      6.098142
  H      -4.711139     -1.166813      1.241946
  H      -3.722477     -1.652282     -0.159327
  H      -3.360936     -0.141667      0.692585
  H      -2.288456     -0.044023      2.788491
  H      -1.984440     -1.459013      3.817581
  H      -3.651340     -0.919091      3.524534
  H      -1.376524     -2.531827      0.228643
  H      -1.007116     -0.959048      0.915029
  H      -0.727975     -3.463540      2.634939
  H       0.073140     -1.907413      2.842786
  H       1.344497     -2.375692      0.672087
  H      -0.213274     -4.237665     -0.153719
  H       0.410983     -5.235443      1.158630
  H       1.833881     -5.856995     -0.632896
  H       1.829120     -4.247558     -1.354030
  H       3.542368     -3.437221      0.048402
  H       4.013463     -5.131122     -0.071127
  H       2.730804     -5.588130      2.071087
  H       4.056749     -4.455088      2.317067
  H       1.610338     -3.909133      3.274455
  H       2.613229     -2.606100      2.644841
  H      -5.747889     -2.952547      6.174315
  H      -5.791175     -2.089303      4.624971
  H      -7.267805     -2.217112      5.610971
  H      -8.281795     -4.383828      6.120475
  H      -6.742132     -5.231519      6.413075
  H      -7.893297     -5.848540      5.199623
  H      -8.684684     -3.275435      3.937831
  H      -8.119193     -4.628753      2.976315
  H      -7.194839     -1.714222      2.837706
  H      -6.209206     -3.010251      2.163718
  H      -7.635050     -1.811948      0.522900
  H      -9.663902     -1.514569      2.028053
  H     -10.031190     -3.218649      1.774118
  H     -10.165029     -0.914990     -0.208309
  H     -11.308309     -2.232051      0.049994
  H     -10.358462     -2.887592     -2.014304
  H      -8.789892     -2.171459     -1.649455
  H      -9.877136     -4.689524     -0.287943
  H      -8.728646     -4.711452     -1.624036
  H      -6.944916     -3.870479     -0.303559
  H      -7.839164     -4.814233      0.887847
  H      -3.010490     -5.771456      8.009213
  H      -2.733912     -4.280549      7.090149
  H      -4.136210     -5.302688      6.707891
  H      -2.154046     -8.306149      5.549004
  H      -2.561603     -7.925115      7.228431
  H      -3.780308     -7.690385      5.950145
  H      -0.608345     -6.472693      7.396714
  H      -0.171493     -6.687358      5.705596
  H      -0.485557     -4.046475      7.222444
  H      -0.596937     -4.104649      5.463384
  H       1.652615     -5.104627      5.311543
  H       1.757797     -4.744126      8.346739
  H       1.756926     -6.295077      7.494771
  H       4.079122     -5.635012      8.153184
  H       3.911649     -5.749050      6.396558
  H       5.170188     -3.693621      6.976954
  H       3.868078     -3.162992      8.050543
  H       3.687618     -1.977544      5.876596
  H       3.665544     -3.517948      5.006969
  H       1.350465     -2.633314      5.240557
  H       1.533270     -2.551792      6.996426
  N      -3.416335     -2.921263      5.154860
  N      -3.215462     -2.151655      5.984018
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266855400291
  N      -3.222997     -3.290224      2.101674
  C      -3.544907     -4.012012      0.860747
  C      -3.212291     -5.477483      1.006931
  N      -3.798468     -5.985949      2.265236
  C      -5.240951     -6.285716      2.127573
  C      -5.924234     -6.073072      3.465027
  N      -5.588500     -4.743661      4.009758
  Mo     -3.656328     -4.298102      3.801738
  N      -2.459884     -5.681288      4.627992
  C      -1.870964     -6.553143      3.606475
  C      -3.009424     -7.131413      2.777350
  H      -1.272672     -7.367442      4.040599
  H      -1.180248     -5.985910      2.956499
  H      -3.654089     -7.738574      3.426788
  H      -2.661050     -7.761597      1.938500
  H      -7.007292     -6.194947      3.307394
  H      -5.626954     -6.870405      4.173490
  H      -5.661185     -5.578252      1.399417
  H      -5.391662     -7.310995      1.742887
  H      -2.969159     -3.628683      0.003660
  H      -4.611678     -3.884989      0.587012
  H      -2.122153     -5.589886      1.078907
  H      -3.566831     -6.072369      0.144884
  C      -3.690051     -1.188626      0.829044
  C      -2.738399     -1.908103      1.807916
  C      -2.661755     -1.044191      3.063527
  C      -1.316443     -1.987330      1.180893
  C      -0.260885     -2.631665      2.079563
  C       0.971877     -3.171799      1.345688
  C       0.674959     -4.403174      0.482645
  C       1.887705     -4.783239     -0.390278
  C       3.227802     -4.461521      0.305195
  C       3.084831     -4.571698      1.824066
  C       2.084504     -3.527019      2.357013
  C      -6.359796     -2.755261      5.290073
  C      -6.770865     -4.047414      4.587282
  C      -7.464255     -4.940426      5.634739
  C      -7.784707     -3.697003      3.459833
  C      -7.245927     -2.727517      2.405953
  C      -8.056269     -2.651221      1.103212
  C      -9.541399     -2.336904      1.315936
  C     -10.232775     -1.988429     -0.018821
  C      -9.614569     -2.749969     -1.211206
  C      -9.067762     -4.106106     -0.761821
  C      -7.908294     -3.923724      0.237561
  C      -3.078908     -5.314419      7.010432
  C      -2.245760     -6.141182      6.026162
  C      -2.708456     -7.605866      6.188054
  C      -0.742531     -6.037772      6.392706
  C      -0.168685     -4.620771      6.337995
  C       1.357476     -4.559461      6.233255
  C       2.073334     -5.240150      7.407871
  C       3.597447     -5.159033      7.275404
  C       4.075069     -3.712835      7.116326
  C       3.362819     -3.021545      5.950325
  C       1.842333     -3.109779      6.098123
  H      -4.711425     -1.175867      1.237480
  H      -3.720074     -1.659891     -0.162504
  H      -3.362756     -0.148162      0.689225
  H      -2.288688     -0.047855      2.784262
  H      -1.985567     -1.461618      3.815343
  H      -3.652141     -0.921826      3.520481
  H      -1.374248     -2.536137      0.227395
  H      -1.007304     -0.962797      0.913381
  H      -0.726132     -3.465953      2.634932
  H       0.072857     -1.908778      2.842358
  H       1.346902     -2.376682      0.673400
  H      -0.208286     -4.240546     -0.153412
  H       0.415869     -5.237275      1.159687
  H       1.840836     -5.857400     -0.631020
  H       1.835513     -4.247781     -1.351598
  H       3.546778     -3.436444      0.052377
  H       4.019248     -5.129990     -0.066274
  H       2.734553     -5.587487      2.074718
  H       4.059338     -4.453439      2.321883
  H       1.611773     -3.908832      3.276628
  H       2.614070     -2.605255      2.647224
  H      -5.746061     -2.959258      6.174986
  H      -5.789834     -2.093330      4.627173
  H      -7.265859     -2.221792      5.614027
  H      -8.282360     -4.387932      6.119866
  H      -6.743390     -5.237402      6.410991
  H      -7.895281     -5.851574      5.196717
  H      -8.683294     -3.274448      3.938785
  H      -8.121229     -4.628217      2.976048
  H      -7.189896     -1.715734      2.839374
  H      -6.208312     -3.013692      2.163136
  H      -7.632257     -1.809933      0.524820
  H      -9.658757     -1.508106      2.032404
  H     -10.031251     -3.210797      1.777148
  H     -10.162257     -0.904552     -0.202258
  H     -11.307196     -2.220353      0.054823
  H     -10.359496     -2.872336     -2.011961
  H      -8.788937     -2.161558     -1.645390
  H      -9.883414     -4.679409     -0.289288
  H      -8.735199     -4.702002     -1.625561
  H      -6.948541     -3.870350     -0.303331
  H      -7.846522     -4.811972      0.886942
  H      -3.010448     -5.770792      8.008692
  H      -2.734438     -4.280729      7.087949
  H      -4.136421     -5.303622      6.707018
  H      -2.153399     -8.307745      5.550482
  H      -2.560262     -7.925505      7.229773
  H      -3.779657     -7.692077      5.951952
  H      -0.608141     -6.472669      7.396691
  H      -0.170468     -6.686034      5.705646
  H      -0.487091     -4.046825      7.224669
  H      -0.601388     -4.102864      5.465759
  H       1.649458     -5.099040      5.308883
  H       1.758401     -4.743029      8.344519
  H       1.759237     -6.292552      7.490089
  H       4.081195     -5.629241      8.146522
  H       3.911742     -5.740748      6.389995
  H       5.167008     -3.683649      6.972386
  H       3.864856     -3.157310      8.047999
  H       3.679901     -1.969022      5.875832
  H       3.659734     -3.508173      5.004072
  H       1.343178     -2.628308      5.241830
  H       1.528157     -2.548688      6.997519
  N      -3.417805     -2.924665      5.154122
  N      -3.217939     -2.154519      5.983023
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266857120645
  N      -3.223657     -3.289625      2.101443
  C      -3.545000     -4.011857      0.860614
  C      -3.212095     -5.477182      1.007463
  N      -3.798120     -5.985055      2.266127
  C      -5.240423     -6.285635      2.128283
  C      -5.923804     -6.073600      3.465740
  N      -5.588822     -4.743939      4.010469
  Mo     -3.656997     -4.296848      3.801997
  N      -2.458164     -5.678111      4.628134
  C      -1.869815     -6.550841      3.607004
  C      -3.008643     -7.129971      2.778951
  H      -1.271170     -7.364772      4.041454
  H      -1.179535     -5.984044      2.956221
  H      -3.652938     -7.736575      3.429259
  H      -2.660581     -7.760984      1.940578
  H      -7.006781     -6.196175      3.308183
  H      -5.625975     -6.870727      4.174178
  H      -5.660968     -5.578082      1.400380
  H      -5.390532     -7.310856      1.743212
  H      -2.969064     -3.628588      0.003624
  H      -4.611712     -3.885155      0.586450
  H      -2.121932     -5.589376      1.079315
  H      -3.566693     -6.072608      0.145836
  C      -3.692532     -1.188769      0.828208
  C      -2.740216     -1.907283      1.807152
  C      -2.663605     -1.043042      3.062532
  C      -1.318387     -1.985769      1.179812
  C      -0.262300     -2.629434      2.078267
  C       0.970141     -3.169754      1.344038
  C       0.673119     -4.401813      0.482008
  C       1.885505     -4.782116     -0.391262
  C       3.225868     -4.460296      0.303693
  C       3.083228     -4.569324      1.822673
  C       2.083312     -3.524006      2.355069
  C      -6.361705     -2.755729      5.290183
  C      -6.771799     -4.048140      4.587315
  C      -7.465120     -4.941520      5.634513
  C      -7.785355     -3.698152      3.459528
  C      -7.246201     -2.729130      2.405433
  C      -8.056223     -2.652860      1.102532
  C      -9.541252     -2.337808      1.314794
  C     -10.232323     -1.989564     -0.020232
  C      -9.612907     -2.750274     -1.212446
  C      -9.067143     -4.106940     -0.763407
  C      -7.908657     -3.925677      0.237363
  C      -3.077854     -5.310580      7.010651
  C      -2.245361     -6.138270      6.026474
  C      -2.709570     -7.602455      6.187784
  C      -0.742136     -6.036662      6.393989
  C      -0.166142     -4.620489      6.339461
  C       1.360115     -4.561559      6.234912
  C       2.074492     -5.242849      7.410049
  C       3.598775     -5.164004      7.278335
  C       4.078479     -3.718521      7.119068
  C       3.368009     -3.026815      5.952239
  C       1.847302     -3.112713      6.099121
  H      -4.714117     -1.177862      1.236166
  H      -3.721298     -1.659583     -0.163599
  H      -3.366889     -0.147707      0.689053
  H      -2.290541     -0.046799      2.783019
  H      -1.987418     -1.460386      3.814391
  H      -3.653976     -0.920581      3.519506
  H      -1.376021     -2.534614      0.226346
  H      -1.010071     -0.961010      0.912263
  H      -0.727169     -3.463498      2.634338
  H       0.071708     -1.906104      2.840517
  H       1.344665     -2.375016      0.671021
  H      -0.210524     -4.239945     -0.153676
  H       0.414655     -5.235514      1.159770
  H       1.838478     -5.856299     -0.631830
  H       1.832969     -4.246797     -1.352630
  H       3.545038     -3.435489      0.050070
  H       4.017055     -5.129221     -0.067473
  H       2.732724     -5.584820      2.074154
  H       4.057865     -4.450970      2.320198
  H       1.611046     -3.904806      3.275308
  H       2.613121     -2.601994      2.643981
  H      -5.748240     -2.959387      6.175363
  H      -5.791811     -2.093498      4.627546
  H      -7.268170     -2.222733      5.613731
  H      -8.283489     -4.389383      6.119584
  H      -6.744250     -5.238360      6.410806
  H      -7.895753     -5.852743      5.196287
  H      -8.683932     -3.275289      3.938207
  H      -8.121910     -4.629506      2.976088
  H      -7.189926     -1.717247      2.838583
  H      -6.208648     -3.015735      2.162915
  H      -7.631634     -1.811974      0.523980
  H      -9.658387     -1.508753      2.030984
  H     -10.031498     -3.211375      1.776202
  H     -10.162837     -0.905592     -0.203423
  H     -11.306530     -2.222629      0.052812
  H     -10.356855     -2.871674     -2.014249
  H      -8.786529     -2.161763     -1.645059
  H      -9.883542     -4.680173     -0.292090
  H      -8.733928     -4.702422     -1.627162
  H      -6.948150     -3.873596     -0.302318
  H      -7.848801     -4.813776      0.887114
  H      -3.010807     -5.767541      8.008693
  H      -2.731638     -4.277458      7.088847
  H      -4.135174     -5.297772      6.706659
  H      -2.155162     -8.304707      5.549996
  H      -2.561709     -7.922536      7.229387
  H      -3.780860     -7.687531      5.951660
  H      -0.609133     -6.471467      7.398203
  H      -0.170432     -6.685952      5.707634
  H      -0.483505     -4.046269      7.226333
  H      -0.598033     -4.101746      5.467336
  H       1.651362     -5.102151      5.310918
  H       1.759851     -4.744899      8.346352
  H       1.758760     -6.294739      7.492492
  H       4.081410     -5.634675      8.149802
  H       3.912701     -5.746385      6.393237
  H       5.170557     -3.690790      6.976017
  H       3.868179     -3.162342      8.050327
  H       3.686674     -1.974805      5.877353
  H       3.664811     -3.514393      5.006473
  H       1.349436     -2.631083      5.242180
  H       1.533397     -2.550532      6.997923
  N      -3.419510     -2.922731      5.154115
  N      -3.220871     -2.151781      5.982549
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655494-Bd6p/orca E -5947.266857963667
  N      -3.223807     -3.289254      2.101945
  C      -3.545016     -4.011313      0.861005
  C      -3.212225     -5.476661      1.007876
  N      -3.798110     -5.984382      2.266694
  C      -5.240344     -6.285274      2.128811
  C      -5.923867     -6.073473      3.466235
  N      -5.589074     -4.743772      4.011071
  Mo     -3.657404     -4.296303      3.802452
  N      -2.457256     -5.676687      4.628022
  C      -1.869215     -6.549601      3.606928
  C      -3.008388     -7.129132      2.779563
  H      -1.270346     -7.363316      4.041508
  H      -1.179160     -5.983148      2.955649
  H      -3.652351     -7.735463      3.430433
  H      -2.660705     -7.760552      1.941331
  H      -7.006790     -6.196174      3.308378
  H      -5.626115     -6.870611      4.174674
  H      -5.661051     -5.577658      1.401059
  H      -5.390264     -7.310432      1.743499
  H      -2.968906     -3.628074      0.004105
  H      -4.611674     -3.884522      0.586629
  H      -2.122047     -5.588891      1.079492
  H      -3.567002     -6.072154      0.146381
  C      -3.692904     -1.188178      0.828988
  C      -2.740531     -1.906805      1.807794
  C      -2.663811     -1.042689      3.063267
  C      -1.318805     -1.985326      1.180280
  C      -0.262429     -2.628713      2.078587
  C       0.969821     -3.169173      1.344155
  C       0.672568     -4.401202      0.482196
  C       1.884760     -4.781630     -0.391245
  C       3.225288     -4.460500      0.303759
  C       3.082571     -4.569292      1.822750
  C       2.083111     -3.523501      2.355050
  C      -6.362458     -2.755353      5.290163
  C      -6.772301     -4.047891      4.587389
  C      -7.465873     -4.941064      5.634607
  C      -7.785579     -3.698276      3.459292
  C      -7.246373     -2.729666      2.404881
  C      -8.056304     -2.653805      1.101904
  C      -9.541347     -2.338661      1.313885
  C     -10.232470     -1.991099     -0.021344
  C      -9.611945     -2.751076     -1.213394
  C      -9.066384     -4.107868     -0.764498
  C      -7.908637     -3.926886      0.237219
  C      -3.077862     -5.309753      7.010715
  C      -2.245315     -6.137290      6.026419
  C      -2.709999     -7.601339      6.187388
  C      -0.742182     -6.036222      6.394420
  C      -0.165596     -4.620263      6.340345
  C       1.360624     -4.562007      6.235182
  C       2.075238     -5.243871      7.409820
  C       3.599491     -5.165742      7.277396
  C       4.079821     -3.720465      7.118042
  C       3.369109     -3.028267      5.951637
  C       1.848449     -3.113385      6.099324
  H      -4.714502     -1.177584      1.236912
  H      -3.721523     -1.658670     -0.162970
  H      -3.367440     -0.147019      0.690203
  H      -2.290837     -0.046418      2.783746
  H      -1.987552     -1.460043      3.815029
  H      -3.654152     -0.920289      3.520360
  H      -1.376665     -2.534428      0.226968
  H      -1.010561     -0.960646      0.912350
  H      -0.726954     -3.462675      2.635107
  H       0.071728     -1.905106      2.840506
  H       1.344387     -2.374474      0.671110
  H      -0.211167     -4.239318     -0.153356
  H       0.414082     -5.234847      1.160027
  H       1.837327     -5.855698     -0.632229
  H       1.832320     -4.245931     -1.352402
  H       3.545051     -3.435910      0.050019
  H       4.016117     -5.129917     -0.067277
  H       2.731635     -5.584613      2.074313
  H       4.057250     -4.451297      2.320276
  H       1.610963     -3.903921      3.275493
  H       2.613288     -2.601587      2.643582
  H      -5.748759     -2.958898      6.175214
  H      -5.792945     -2.092844      4.627490
  H      -7.269040     -2.222723      5.613970
  H      -8.284271     -4.388734      6.119399
  H      -6.745173     -5.237841      6.411090
  H      -7.896514     -5.852335      5.196523
  H      -8.684312     -3.275331      3.937604
  H      -8.121902     -4.629899      2.976190
  H      -7.190055     -1.717599      2.837599
  H      -6.208861     -3.016474      2.162517
  H      -7.631613     -1.813126      0.523122
  H      -9.658491     -1.509279      2.029688
  H     -10.031559     -3.212040      1.775685
  H     -10.164306     -0.907046     -0.204507
  H     -11.306400     -2.225528      0.051384
  H     -10.355204     -2.872176     -2.015879
  H      -8.785305     -2.162199     -1.645003
  H      -9.883092     -4.681316     -0.293978
  H      -8.732506     -4.702997     -1.628231
  H      -6.947624     -3.875448     -0.301622
  H      -7.849823     -4.814790      0.887331
  H      -3.011145     -5.767220      8.008542
  H      -2.731474     -4.276750      7.089609
  H      -4.135092     -5.296682      6.706407
  H      -2.156153     -8.303684      5.549234
  H      -2.561845     -7.921758      7.228843
  H      -3.781424     -7.685892      5.951683
  H      -0.609582     -6.471308      7.398575
  H      -0.170456     -6.685530      5.708093
  H      -0.482264     -4.046294      7.227629
  H      -0.597577     -4.100985      5.468591
  H       1.651178     -5.102584      5.310966
  H       1.761295     -4.745968      8.346381
  H       1.759028     -6.295624      7.492150
  H       4.082318     -5.636721      8.148584
  H       3.912750     -5.748184      6.392104
  H       5.171843     -3.693208      6.974509
  H       3.870200     -3.164288      8.049458
  H       3.688321     -1.976430      5.876688
  H       3.665166     -3.515924      5.005685
  H       1.350370     -2.631457      5.242671
  H       1.535331     -2.551120      6.998344
  N      -3.420002     -2.921980      5.154639
  N      -3.221532     -2.151120      5.983193
