126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.582768605275
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
  N      -4.128118     -1.959276      4.957098
  N      -3.991895     -0.824422      5.461957
  H      -3.153810     -0.578476      5.988923
  H      -4.714931     -0.111911      5.361374
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.616083892835
  N      -2.766571     -3.904127      2.943029
  C      -2.583546     -5.087110      2.115297
  C      -3.279594     -6.258384      2.795307
  N      -4.607377     -5.823207      3.281254
  C      -5.575216     -5.728457      2.168176
  C      -6.650652     -4.697501      2.482924
  N      -6.023035     -3.514596      3.055972
  Mo     -4.360337     -3.878811      4.101196
  N      -3.971922     -4.949950      5.716332
  C      -4.292656     -6.365375      5.657280
  C      -5.091784     -6.666944      4.387864
  H      -4.906206     -6.683873      6.519210
  H      -3.374026     -6.983361      5.678582
  H      -6.142489     -6.405533      4.565294
  H      -5.035444     -7.738915      4.135212
  H      -7.184216     -4.471256      1.543848
  H      -7.400916     -5.136589      3.169170
  H      -5.025082     -5.380532      1.285886
  H      -6.020256     -6.710030      1.939746
  H      -1.518710     -5.349901      2.000476
  H      -2.983418     -4.935340      1.092934
  H      -2.685441     -6.538132      3.672844
  H      -3.364587     -7.129774      2.126537
  C      -0.692277     -2.894346      1.927356
  C      -2.119915     -2.691562      2.454482
  C      -3.017957     -1.992728      1.402084
  C      -2.737773     -0.494685      1.225858
  C      -3.779631      0.133705      0.338057
  C      -5.057505      0.413243      0.834209
  C      -6.042296      0.953757      0.017072
  C      -5.780760      1.238752     -1.330361
  C      -6.826715      1.816406     -2.200301
  C      -6.518926      2.834281     -3.113548
  C      -7.504479      3.378259     -3.931046
  C      -8.815281      2.911699     -3.854902
  C      -9.133841      1.899034     -2.952394
  C      -8.149759      1.357889     -2.131181
  C      -4.501131      0.959466     -1.827260
  C      -3.520216      0.413102     -1.005863
  C      -7.876226     -2.017562      2.284575
  C      -6.954894     -2.462326      3.431478
  C      -7.798696     -2.834725      4.685261
  C      -6.901109     -3.270827      5.842972
  C      -7.462263     -4.285348      6.791595
  C      -8.115117     -5.443755      6.353167
  C      -8.580052     -6.395662      7.250344
  C      -8.406867     -6.233290      8.632439
  C      -8.890761     -7.247495      9.586776
  C      -8.809319     -8.614130      9.283495
  C      -9.249000     -9.572752     10.190406
  C      -9.784388     -9.184381     11.417152
  C      -9.876100     -7.829299     11.728847
  C      -9.433468     -6.871199     10.823899
  C      -7.755070     -5.074668      9.076015
  C      -7.296912     -4.124103      8.173046
  C      -1.674570     -4.929755      6.665285
  C      -3.153838     -4.535105      6.844960
  C      -3.727124     -4.944232      8.229523
  C      -3.212811     -6.255708      8.854119
  C      -3.996614     -6.562922     10.104169
  C      -3.677387     -5.949970     11.319994
  C      -4.430966     -6.189668     12.463542
  C      -5.525525     -7.064576     12.430440
  C      -6.330890     -7.329851     13.640641
  C      -6.753399     -8.630564     13.946996
  C      -7.510524     -8.882360     15.086366
  C      -7.866900     -7.837521     15.936878
  C      -7.458023     -6.538876     15.640132
  C      -6.694142     -6.287735     14.504560
  C      -5.838766     -7.686092     11.215446
  C      -5.092082     -7.429834     10.071803
  H      -0.096349     -3.474150      2.642514
  H      -0.211021     -1.920538      1.794245
  H      -0.688874     -3.413642      0.962220
  H      -2.048362     -2.015524      3.322174
  H      -4.055695     -2.128937      1.738392
  H      -2.910800     -2.495467      0.430176
  H      -1.740664     -0.347012      0.791509
  H      -2.752354     -0.009451      2.213266
  H      -5.285470      0.200084      1.879218
  H      -7.024067      1.180199      0.430383
  H      -5.500144      3.215100     -3.167285
  H      -7.249336      4.173183     -4.630067
  H      -9.585716      3.336056     -4.496163
  H     -10.155164      1.526323     -2.890494
  H      -8.402810      0.555221     -1.439882
  H      -4.279231      1.154969     -2.875196
  H      -2.533799      0.198454     -1.416957
  H      -8.641987     -2.771721      2.069777
  H      -7.289758     -1.838692      1.375491
  H      -8.382773     -1.087874      2.562888
  H      -6.336989     -1.593520      3.707013
  H      -8.500451     -3.632929      4.413780
  H      -8.399841     -1.963798      4.974284
  H      -6.583062     -2.390212      6.416227
  H      -5.966140     -3.693979      5.367300
  H      -8.273918     -5.609730      5.287652
  H      -9.102452     -7.274318      6.875023
  H      -8.370472     -8.928514      8.337314
  H      -9.167717    -10.629819      9.941702
  H     -10.126529     -9.933981     12.128169
  H     -10.295490     -7.517419     12.683659
  H      -9.521491     -5.814910     11.072071
  H      -7.579098     -4.933184     10.140844
  H      -6.790830     -3.234714      8.548586
  H      -1.334206     -4.577213      5.683677
  H      -1.058123     -4.468038      7.443809
  H      -1.536990     -6.014974      6.711189
  H      -3.183668     -3.434799      6.819224
  H      -3.508131     -4.133706      8.937468
  H      -4.819545     -4.999769      8.136092
  H      -2.149314     -6.148549      9.103001
  H      -3.316490     -7.087114      8.146423
  H      -2.821066     -5.277022     11.371633
  H      -4.155006     -5.712130     13.402635
  H      -6.468749     -9.452379     13.291959
  H      -7.823772     -9.900329     15.313250
  H      -8.461422     -8.034436     16.827282
  H      -7.737672     -5.716607     16.297044
  H      -6.389461     -5.268496     14.271032
  H      -6.694007     -8.356075     11.163325
  H      -5.367153     -7.913297      9.134215
  N      -4.110397     -2.022465      4.899201
  N      -3.963201     -0.872782      5.399522
  H      -3.118426     -0.624757      5.926847
  H      -4.683674     -0.148909      5.292520
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.639921680907
  N      -2.756533     -3.905296      2.938360
  C      -2.570745     -5.097597      2.108747
  C      -3.259902     -6.270581      2.789305
  N      -4.600390     -5.832782      3.276851
  C      -5.575952     -5.740348      2.153637
  C      -6.648996     -4.713213      2.473870
  N      -6.015327     -3.524632      3.052179
  Mo     -4.347384     -3.865125      4.102835
  N      -3.965984     -4.951908      5.711749
  C      -4.291307     -6.375223      5.658244
  C      -5.092617     -6.679907      4.394178
  H      -4.901253     -6.688636      6.523919
  H      -3.371182     -6.990658      5.683341
  H      -6.146103     -6.416614      4.566576
  H      -5.038441     -7.751649      4.140412
  H      -7.184456     -4.483073      1.537254
  H      -7.400265     -5.148563      3.160992
  H      -5.021829     -5.395732      1.270249
  H      -6.016457     -6.724420      1.926917
  H      -1.504554     -5.354365      1.992788
  H      -2.971133     -4.946362      1.086442
  H      -2.667333     -6.552428      3.669811
  H      -3.346521     -7.144058      2.123411
  C      -0.683395     -2.891236      1.927338
  C      -2.110668     -2.678241      2.445558
  C      -3.007269     -1.980273      1.394258
  C      -2.729716     -0.480633      1.220180
  C      -3.772962      0.151176      0.332105
  C      -5.057333      0.425133      0.828613
  C      -6.046541      0.968615      0.010502
  C      -5.784776      1.262801     -1.340106
  C      -6.833702      1.843048     -2.209927
  C      -6.526673      2.867317     -3.123626
  C      -7.516201      3.414822     -3.942235
  C      -8.831314      2.945779     -3.866849
  C      -9.149706      1.926760     -2.963924
  C      -8.161089      1.382259     -2.142078
  C      -4.498865      0.988676     -1.836974
  C      -3.513195      0.439714     -1.014426
  C      -7.866171     -2.029943      2.270742
  C      -6.958873     -2.462215      3.430051
  C      -7.805129     -2.830751      4.681600
  C      -6.921816     -3.259475      5.853654
  C      -7.483467     -4.275549      6.805865
  C      -8.129755     -5.440022      6.360898
  C      -8.592708     -6.399983      7.258415
  C      -8.423635     -6.238725      8.645776
  C      -8.901122     -7.262130      9.598837
  C      -8.808465     -8.630796      9.287460
  C      -9.238882     -9.601306     10.193736
  C      -9.776132     -9.221917     11.427925
  C      -9.879403     -7.864578     11.747308
  C      -9.445899     -6.895034     10.842602
  C      -7.779706     -5.072214      9.094236
  C      -7.323529     -4.113178      8.190918
  C      -1.661024     -4.928809      6.659367
  C      -3.136532     -4.531067      6.846167
  C      -3.717313     -4.938943      8.226438
  C      -3.212908     -6.253784      8.857758
  C      -3.997891     -6.561075     10.110150
  C      -3.676499     -5.946037     11.329764
  C      -4.432314     -6.184223     12.478159
  C      -5.532528     -7.059783     12.448345
  C      -6.339107     -7.321986     13.662360
  C      -6.770366     -8.624433     13.971332
  C      -7.529961     -8.873051     15.115720
  C      -7.880076     -7.822782     15.970288
  C      -7.462629     -6.522072     15.671428
  C      -6.696777     -6.274747     14.530250
  C      -5.847533     -7.683744     11.229554
  C      -5.098443     -7.429383     10.080875
  H      -0.086857     -3.471342      2.647439
  H      -0.196494     -1.916617      1.791204
  H      -0.674943     -3.415855      0.960712
  H      -2.042594     -2.000789      3.312889
  H      -4.048535     -2.112209      1.725253
  H      -2.900460     -2.484928      0.419432
  H      -1.729394     -0.325779      0.788173
  H      -2.746527      0.002067      2.212458
  H      -5.287151      0.205296      1.876081
  H      -7.032589      1.190775      0.425318
  H      -5.505047      3.250487     -3.176459
  H      -7.260662      4.214536     -4.640726
  H      -9.604621      3.372746     -4.508532
  H     -10.173603      1.551470     -2.902423
  H      -8.413624      0.574625     -1.450841
  H      -4.275642      1.190871     -2.886850
  H      -2.522326      0.229621     -1.426650
  H      -8.632087     -2.787502      2.049888
  H      -7.271618     -1.852257      1.362376
  H      -8.379077     -1.096637      2.539319
  H      -6.343633     -1.590927      3.703816
  H      -8.506687     -3.633380      4.409184
  H      -8.410684     -1.956258      4.959697
  H      -6.601476     -2.376027      6.424734
  H      -5.987305     -3.684710      5.389150
  H      -8.284793     -5.604872      5.290943
  H      -9.109741     -7.284384      6.879670
  H      -8.366854     -8.936744      8.335913
  H      -9.148221    -10.659446      9.938932
  H     -10.110680     -9.980024     12.138622
  H     -10.300344     -7.559546     12.707208
  H      -9.542208     -5.837288     11.096615
  H      -7.606954     -4.931282     10.163108
  H      -6.821337     -3.218370      8.569031
  H      -1.313914     -4.577436      5.676244
  H      -1.039906     -4.468241      7.440028
  H      -1.522471     -6.017837      6.705120
  H      -3.163817     -3.431180      6.820091
  H      -3.496855     -4.124772      8.933952
  H      -4.812715     -4.987254      8.131111
  H      -2.146230     -6.151786      9.108314
  H      -3.316458     -7.089983      8.150642
  H      -2.815924     -5.272458     11.381189
  H      -4.153402     -5.704883     13.419367
  H      -6.490578     -9.450586     13.313987
  H      -7.849038     -9.892516     15.343589
  H      -8.475799     -8.016897     16.864543
  H      -7.737003     -5.695308     16.330332
  H      -6.385765     -5.254069     14.295198
  H      -6.706530     -8.354446     11.178034
  H      -5.376714     -7.915467      9.141107
  N      -4.089315     -2.124394      4.835333
  N      -3.931787     -0.961532      5.336240
  H      -3.084613     -0.716125      5.860211
  H      -4.646811     -0.232965      5.226350
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.651472208720
  N      -2.750800     -3.892245      2.942297
  C      -2.563744     -5.091004      2.114588
  C      -3.246975     -6.266309      2.794650
  N      -4.595134     -5.830642      3.279179
  C      -5.572682     -5.741247      2.150368
  C      -6.645610     -4.718927      2.476296
  N      -6.012150     -3.526159      3.058766
  Mo     -4.338292     -3.835652      4.113732
  N      -3.965943     -4.942354      5.713093
  C      -4.291768     -6.369983      5.661492
  C      -5.092971     -6.677776      4.400982
  H      -4.899087     -6.678755      6.530255
  H      -3.369342     -6.981031      5.691355
  H      -6.148114     -6.413676      4.566009
  H      -5.039385     -7.748738      4.144874
  H      -7.182105     -4.483081      1.542173
  H      -7.397693     -5.152019      3.163043
  H      -5.014458     -5.398973      1.267997
  H      -6.006579     -6.728479      1.924690
  H      -1.495908     -5.340025      1.999226
  H      -2.963284     -4.939931      1.092408
  H      -2.659046     -6.550255      3.678374
  H      -3.333766     -7.141146      2.130753
  C      -0.676785     -2.884161      1.934921
  C      -2.103515     -2.658970      2.442297
  C      -2.997143     -1.968448      1.388067
  C      -2.721123     -0.468814      1.208786
  C      -3.764247      0.161964      0.318952
  C      -5.052074      0.431160      0.813454
  C      -6.042903      0.972604     -0.005885
  C      -5.780736      1.269381     -1.357480
  C      -6.830428      1.847690     -2.228066
  C      -6.523669      2.870059     -3.146051
  C      -7.514536      3.416523     -3.965854
  C      -8.831376      2.948814     -3.887248
  C      -9.149818      1.931753     -2.979994
  C      -8.159502      1.388156     -2.157463
  C      -4.491751      0.999282     -1.852285
  C      -3.504074      0.453052     -1.028141
  C      -7.859862     -2.040698      2.258031
  C      -6.968280     -2.458283      3.431304
  C      -7.821511     -2.821454      4.677007
  C      -6.957666     -3.236885      5.868655
  C      -7.523042     -4.249895      6.824251
  C      -8.157758     -5.421057      6.376779
  C      -8.617340     -6.383961      7.275152
  C      -8.456299     -6.217766      8.664250
  C      -8.923308     -7.246663      9.617754
  C      -8.814455     -8.614967      9.304633
  C      -9.229247     -9.592417     10.212844
  C      -9.766551     -9.219761     11.450616
  C      -9.886237     -7.862767     11.771355
  C      -9.468647     -6.886409     10.864403
  C      -7.826779     -5.042583      9.113767
  C      -7.373992     -4.080206      8.209855
  C      -1.660132     -4.918796      6.659792
  C      -3.131182     -4.520244      6.853945
  C      -3.716133     -4.934598      8.228118
  C      -3.213919     -6.251984      8.856864
  C      -3.994757     -6.569107     10.109843
  C      -3.673516     -5.956561     11.332382
  C      -4.426718     -6.201509     12.482500
  C      -5.524960     -7.081807     12.452987
  C      -6.329221     -7.349327     13.667746
  C      -6.763921     -8.653320     13.971263
  C      -7.523079     -8.906405     15.116478
  C      -7.868793     -7.859027     15.978707
  C      -7.447802     -6.556651     15.685670
  C      -6.683204     -6.305116     14.542995
  C      -5.838838     -7.704213     11.231611
  C      -5.092241     -7.443335     10.081204
  H      -0.082310     -3.459781      2.661936
  H      -0.183786     -1.912058      1.791016
  H      -0.663090     -3.417359      0.971585
  H      -2.038701     -1.977885      3.306427
  H      -4.041533     -2.094255      1.713045
  H      -2.891348     -2.479047      0.414873
  H      -1.719180     -0.309337      0.779663
  H      -2.739938      0.015564      2.201550
  H      -5.283327      0.209676      1.861519
  H      -7.030972      1.191850      0.408291
  H      -5.500962      3.252803     -3.200863
  H      -7.258563      4.214924     -4.667042
  H      -9.605744      3.375098     -4.529607
  H     -10.174606      1.556799     -2.916003
  H      -8.411646      0.581767     -1.463066
  H      -4.267580      1.203313     -2.902590
  H      -2.510974      0.246414     -1.439406
  H      -8.622507     -2.801373      2.031106
  H      -7.256149     -1.864520      1.354172
  H      -8.381040     -1.106202      2.512577
  H      -6.356449     -1.583492      3.702114
  H      -8.519849     -3.628268      4.403793
  H      -8.433516     -1.944742      4.937498
  H      -6.638061     -2.348908      6.434971
  H      -6.021158     -3.666413      5.422197
  H      -8.305475     -5.589191      5.305356
  H      -9.124405     -7.275179      6.896299
  H      -8.370362     -8.914164      8.350989
  H      -9.125146    -10.649973      9.957173
  H     -10.088206     -9.982899     12.163283
  H     -10.307148     -7.562952     12.733880
  H      -9.576470     -5.829085     11.119613
  H      -7.660445     -4.897978     10.184113
  H      -6.879694     -3.179676      8.587519
  H      -1.307110     -4.563943      5.679003
  H      -1.036286     -4.464006      7.443783
  H      -1.519923     -6.009242      6.700514
  H      -3.159613     -3.420756      6.831818
  H      -3.497013     -4.121517      8.939047
  H      -4.812649     -4.978733      8.132778
  H      -2.145726     -6.151611      9.106675
  H      -3.313693     -7.088046      8.147270
  H      -2.814519     -5.279355     11.385135
  H      -4.147137     -5.723721     13.425410
  H      -6.487470     -9.477458     13.308403
  H      -7.844115     -9.927275     15.339472
  H      -8.463498     -8.056590     16.873960
  H      -7.718657     -5.731674     16.349691
  H      -6.369929     -5.283103     14.312276
  H      -6.695759     -8.378935     11.179066
  H      -5.371401     -7.928477      9.139940
  N      -4.080674     -2.212932      4.787492
  N      -3.913213     -1.037403      5.290248
  H      -3.065947     -0.799449      5.810373
  H      -4.622503     -0.309115      5.176416
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.655408610873
  N      -2.776282     -3.863420      2.948241
  C      -2.578136     -5.061928      2.125210
  C      -3.252422     -6.243393      2.801552
  N      -4.605463     -5.820755      3.274037
  C      -5.573660     -5.735264      2.140975
  C      -6.660293     -4.733367      2.476790
  N      -6.045100     -3.540599      3.075318
  Mo     -4.361100     -3.806873      4.126073
  N      -3.985967     -4.939841      5.707417
  C      -4.308355     -6.366340      5.648238
  C      -5.108607     -6.669071      4.388345
  H      -4.912382     -6.676571      6.518110
  H      -3.383358     -6.972826      5.677701
  H      -6.164100     -6.404452      4.546594
  H      -5.055268     -7.738374      4.125338
  H      -7.195362     -4.486235      1.545031
  H      -7.411478     -5.181724      3.154010
  H      -5.013603     -5.380699      1.265269
  H      -5.989866     -6.728272      1.906920
  H      -1.506884     -5.297149      2.014959
  H      -2.972878     -4.912916      1.101315
  H      -2.671697     -6.528345      3.688996
  H      -3.331078     -7.117368      2.135460
  C      -0.685077     -2.859192      1.983957
  C      -2.122486     -2.630255      2.454787
  C      -2.993651     -1.950669      1.378015
  C      -2.711981     -0.452728      1.192302
  C      -3.744447      0.180557      0.293352
  C      -5.036931      0.445848      0.773853
  C      -6.018968      0.986331     -0.053936
  C      -5.743885      1.283721     -1.401578
  C      -6.783687      1.863943     -2.280667
  C      -6.460197      2.861520     -3.218018
  C      -7.441761      3.410929     -4.044554
  C      -8.766256      2.972306     -3.952307
  C      -9.101457      1.980424     -3.025491
  C      -8.120135      1.432806     -2.197351
  C      -4.450729      1.015828     -1.882855
  C      -3.471077      0.473108     -1.049436
  C      -7.881940     -2.062632      2.241879
  C      -7.010028     -2.473765      3.430970
  C      -7.878506     -2.842523      4.663609
  C      -7.035942     -3.229365      5.881937
  C      -7.600619     -4.238522      6.841568
  C      -8.212508     -5.421741      6.397540
  C      -8.648872     -6.391759      7.297648
  C      -8.486204     -6.221068      8.684792
  C      -8.916084     -7.263609      9.639963
  C      -8.797610     -8.626857      9.313405
  C      -9.165116     -9.615864     10.227313
  C      -9.664350     -9.260425     11.484338
  C      -9.795600     -7.909087     11.817857
  C      -9.424917     -6.921008     10.905392
  C      -7.883707     -5.031856      9.130718
  C      -7.455555     -4.061378      8.225388
  C      -1.690174     -4.927543      6.663095
  C      -3.158075     -4.524345      6.856827
  C      -3.752223     -4.951848      8.222161
  C      -3.263548     -6.278861      8.838254
  C      -4.028508     -6.593863     10.100508
  C      -3.685018     -5.985686     11.317674
  C      -4.420334     -6.227576     12.477868
  C      -5.524297     -7.098940     12.464456
  C      -6.307954     -7.363055     13.691958
  C      -6.780153     -8.655844     13.980845
  C      -7.517154     -8.905681     15.139424
  C      -7.799863     -7.866745     16.032104
  C      -7.341671     -6.575214     15.753769
  C      -6.601746     -6.326564     14.596103
  C      -5.861652     -7.716310     11.248062
  C      -5.130771     -7.460496     10.087952
  H      -0.103761     -3.418030      2.732843
  H      -0.191897     -1.888895      1.832380
  H      -0.646988     -3.407404      1.030796
  H      -2.079344     -1.946580      3.317547
  H      -4.045722     -2.069545      1.679939
  H      -2.874665     -2.469802      0.411694
  H      -1.705292     -0.294936      0.775501
  H      -2.737968      0.035130      2.182588
  H      -5.277267      0.227017      1.819307
  H      -7.009635      1.206665      0.350765
  H      -5.431604      3.223850     -3.281809
  H      -7.172749      4.191001     -4.759916
  H      -9.533651      3.401593     -4.599430
  H     -10.132145      1.626734     -2.951876
  H      -8.385292      0.644890     -1.488260
  H      -4.216284      1.220834     -2.929779
  H      -2.474281      0.268676     -1.450142
  H      -8.634176     -2.827356      1.999078
  H      -7.264391     -1.877024      1.350616
  H      -8.417162     -1.133997      2.486824
  H      -6.401766     -1.597624      3.706359
  H      -8.560530     -3.660763      4.385691
  H      -8.511262     -1.973957      4.899873
  H      -6.723597     -2.331601      6.436629
  H      -6.091332     -3.660577      5.460855
  H      -8.361449     -5.593050      5.327861
  H      -9.138720     -7.292835      6.922126
  H      -8.379522     -8.912545      8.345320
  H      -9.051743    -10.669008      9.961407
  H      -9.948042    -10.032636     12.201925
  H     -10.189941     -7.622561     12.794441
  H      -9.540181     -5.868237     11.171793
  H      -7.716863     -4.882697     10.199450
  H      -6.974563     -3.153354      8.599524
  H      -1.325572     -4.557319      5.693199
  H      -1.069128     -4.492615      7.459767
  H      -1.554815     -6.018254      6.686816
  H      -3.188084     -3.424809      6.843268
  H      -3.527079     -4.149411      8.942702
  H      -4.849309     -4.978852      8.128576
  H      -2.190942     -6.196859      9.073360
  H      -3.378594     -7.110037      8.126240
  H      -2.819143     -5.318165     11.359197
  H      -4.120373     -5.756678     13.416912
  H      -6.550025     -9.474712     13.295675
  H      -7.866240     -9.918708     15.351223
  H      -8.375054     -8.062330     16.939321
  H      -7.564600     -5.755977     16.440804
  H      -6.259090     -5.312374     14.377478
  H      -6.723819     -8.383947     11.207371
  H      -5.427655     -7.942226      9.151494
  N      -4.106288     -2.194634      4.800844
  N      -3.936539     -1.014883      5.307764
  H      -3.095773     -0.788031      5.837288
  H      -4.636403     -0.285225      5.175557
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.659395722309
  N      -2.784972     -3.846339      2.945771
  C      -2.581126     -5.045118      2.129672
  C      -3.246426     -6.230817      2.805113
  N      -4.601131     -5.822595      3.268115
  C      -5.564354     -5.743001      2.137790
  C      -6.661725     -4.759192      2.486144
  N      -6.060086     -3.568748      3.094638
  Mo     -4.363808     -3.780115      4.133004
  N      -3.992980     -4.936457      5.698419
  C      -4.310135     -6.361028      5.638169
  C      -5.106377     -6.664921      4.379012
  H      -4.912789     -6.667291      6.510176
  H      -3.382547     -6.962526      5.673210
  H      -6.161902     -6.399392      4.529842
  H      -5.054159     -7.734518      4.114943
  H      -7.199779     -4.499678      1.559781
  H      -7.409422     -5.219595      3.158275
  H      -5.008394     -5.378739      1.264604
  H      -5.964833     -6.742083      1.899767
  H      -1.507091     -5.267491      2.021876
  H      -2.973523     -4.899053      1.104779
  H      -2.670018     -6.516451      3.693771
  H      -3.317345     -7.104641      2.137094
  C      -0.681170     -2.846320      2.006657
  C      -2.126007     -2.617289      2.451918
  C      -2.984710     -1.953199      1.360176
  C      -2.701836     -0.456308      1.166462
  C      -3.730553      0.179970      0.267218
  C      -5.022930      0.443522      0.744284
  C      -6.001214      0.986193     -0.083237
  C      -5.723236      1.287209     -1.428259
  C      -6.759111      1.872748     -2.306810
  C      -6.426757      2.852057     -3.258223
  C      -7.404043      3.407746     -4.082576
  C      -8.733728      2.994761     -3.974139
  C      -9.078154      2.021452     -3.033675
  C      -8.101078      1.466996     -2.208174
  C      -4.429938      1.020513     -1.905776
  C      -3.453767      0.476508     -1.072322
  C      -7.875609     -2.088079      2.219975
  C      -7.027827     -2.496177      3.426531
  C      -7.918163     -2.859113      4.642152
  C      -7.106606     -3.215819      5.890163
  C      -7.678500     -4.215512      6.854086
  C      -8.265393     -5.411914      6.416239
  C      -8.685710     -6.382367      7.320719
  C      -8.533483     -6.198740      8.706243
  C      -8.936810     -7.246188      9.666890
  C      -8.794531     -8.606777      9.344773
  C      -9.127829     -9.598410     10.266379
  C      -9.614987     -9.249100     11.527962
  C      -9.770633     -7.901188     11.857453
  C      -9.435865     -6.910504     10.936722
  C      -7.960804     -4.993838      9.145115
  C      -7.547077     -4.023306      8.235831
  C      -1.709987     -4.918978      6.672962
  C      -3.178383     -4.520650      6.858543
  C      -3.782096     -4.959944      8.215159
  C      -3.288388     -6.283841      8.829008
  C      -4.041474     -6.606211     10.094785
  C      -3.700165     -5.989717     11.306661
  C      -4.422595     -6.239818     12.470683
  C      -5.511813     -7.127883     12.467365
  C      -6.282499     -7.399536     13.700019
  C      -6.763026     -8.689911     13.978813
  C      -7.489326     -8.946513     15.140419
  C      -7.752216     -7.917540     16.047960
  C      -7.285853     -6.628517     15.780391
  C      -6.557841     -6.372730     14.618939
  C      -5.846095     -7.753695     11.256020
  C      -5.127941     -7.489804     10.092065
  H      -0.107742     -3.387452      2.772560
  H      -0.189808     -1.877593      1.843781
  H      -0.625021     -3.407928      1.063647
  H      -2.100360     -1.929442      3.310934
  H      -4.041503     -2.068306      1.648428
  H      -2.860500     -2.480685      0.400074
  H      -1.693909     -0.298650      0.754883
  H      -2.727076      0.034051      2.155064
  H      -5.264550      0.226637      1.788596
  H      -6.990433      1.208611      0.320559
  H      -5.394292      3.197203     -3.333556
  H      -7.127513      4.174317     -4.808064
  H      -9.498111      3.429544     -4.619434
  H     -10.113103      1.686533     -2.948053
  H      -8.374270      0.692179     -1.489608
  H      -4.192261      1.227290     -2.950468
  H      -2.456814      0.273618     -1.470402
  H      -8.623993     -2.850467      1.963902
  H      -7.242032     -1.902014      1.341569
  H      -8.416926     -1.160002      2.450651
  H      -6.418012     -1.622352      3.705004
  H      -8.588091     -3.684896      4.360442
  H      -8.567255     -1.994508      4.847374
  H      -6.800647     -2.307285      6.429853
  H      -6.155843     -3.657645      5.506755
  H      -8.405890     -5.593228      5.348287
  H      -9.156367     -7.294182      6.949868
  H      -8.381324     -8.887852      8.374596
  H      -8.994454    -10.648975     10.003567
  H      -9.868969    -10.023410     12.252849
  H     -10.155322     -7.619209     12.838044
  H      -9.570514     -5.860833     11.201091
  H      -7.803128     -4.832116     10.212254
  H      -7.083861     -3.105149      8.604551
  H      -1.333199     -4.535181      5.714394
  H      -1.097281     -4.496873      7.482107
  H      -1.571966     -6.008395      6.685647
  H      -3.218350     -3.421792      6.849649
  H      -3.565400     -4.160626      8.941498
  H      -4.879174     -4.984797      8.119136
  H      -2.214819     -6.199508      9.057152
  H      -3.396401     -7.115915      8.118335
  H      -2.844189     -5.310952     11.341430
  H      -4.121936     -5.763837     13.405618
  H      -6.547866     -9.502313     13.283167
  H      -7.844088     -9.958226     15.343857
  H      -8.318317     -8.118918     16.958398
  H      -7.494230     -5.816066     16.478347
  H      -6.211357     -5.359456     14.408291
  H      -6.697420     -8.433714     11.220897
  H      -5.422785     -7.979001      9.160235
  N      -4.106763     -2.156921      4.811767
  N      -3.927618     -0.972285      5.314750
  H      -3.085458     -0.757525      5.843767
  H      -4.623880     -0.243956      5.171575
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.654865543968
  N      -2.761588     -3.749073      2.946991
  C      -2.575178     -4.972810      2.103278
  C      -3.250097     -6.170376      2.779779
  N      -4.616919     -5.751157      3.281462
  C      -5.620006     -5.651246      2.154497
  C      -6.719864     -4.655040      2.540853
  N      -6.095604     -3.447963      3.169255
  Mo     -4.351135     -3.662350      4.187785
  N      -3.962388     -4.879791      5.753120
  C      -4.291507     -6.335439      5.671273
  C      -5.111409     -6.626128      4.406476
  H      -4.885391     -6.655771      6.545378
  H      -3.363515     -6.938066      5.685872
  H      -6.164259     -6.361497      4.581126
  H      -5.065689     -7.691771      4.125216
  H      -7.275286     -4.382666      1.628101
  H      -7.454974     -5.124364      3.221399
  H      -5.081057     -5.276546      1.274066
  H      -6.030261     -6.645008      1.910747
  H      -1.505119     -5.207398      1.979046
  H      -2.980326     -4.813168      1.084845
  H      -2.661414     -6.470264      3.656904
  H      -3.336846     -7.035672      2.102240
  C      -0.628578     -2.803139      1.944807
  C      -2.061625     -2.532217      2.407720
  C      -2.923773     -1.877314      1.307029
  C      -2.632957     -0.391681      1.056545
  C      -3.678677      0.205159      0.146994
  C      -4.969568      0.479919      0.629574
  C      -5.961090      0.986082     -0.208924
  C      -5.700318      1.237704     -1.569704
  C      -6.750318      1.783991     -2.458754
  C      -6.434787      2.729876     -3.452350
  C      -7.426059      3.249010     -4.287262
  C      -8.753413      2.831927     -4.147381
  C      -9.081170      1.891438     -3.164726
  C      -8.089949      1.373765     -2.328776
  C      -4.410168      0.959249     -2.052517
  C      -3.420183      0.451630     -1.208933
  C      -7.948761     -1.953589      2.338929
  C      -7.086150     -2.371067      3.531552
  C      -7.962360     -2.754219      4.762319
  C      -7.143140     -3.123111      6.011115
  C      -7.712803     -4.138131      6.961911
  C      -8.297198     -5.326666      6.496788
  C      -8.717626     -6.318920      7.378323
  C      -8.567011     -6.167608      8.768389
  C      -8.971022     -7.243044      9.698100
  C      -8.825486     -8.593619      9.330930
  C      -9.159213     -9.617422     10.219912
  C      -9.649833     -9.310158     11.493467
  C      -9.808530     -7.971754     11.867538
  C      -9.473530     -6.948977     10.978816
  C      -7.996407     -4.970476      9.237194
  C      -7.583236     -3.975804      8.349480
  C      -1.662752     -4.942366      6.739673
  C      -3.123951     -4.521418      6.944844
  C      -3.729894     -4.999207      8.288982
  C      -3.265584     -6.354140      8.859506
  C      -4.025839     -6.690877     10.118268
  C      -3.664739     -6.113362     11.346300
  C      -4.391503     -6.372963     12.507518
  C      -5.505285     -7.232268     12.484816
  C      -6.283077     -7.515544     13.711146
  C      -6.797945     -8.801790     13.956754
  C      -7.532266     -9.069903     15.112447
  C      -7.769119     -8.056491     16.047160
  C      -7.268170     -6.771473     15.812914
  C      -6.532016     -6.504466     14.657316
  C      -5.859033     -7.819262     11.258059
  C      -5.136844     -7.546072     10.096560
  H      -0.054842     -3.339073      2.714994
  H      -0.119117     -1.848373      1.751536
  H      -0.599627     -3.388647      1.013673
  H      -2.004874     -1.824262      3.250340
  H      -3.977867     -1.964354      1.613690
  H      -2.819538     -2.438448      0.362285
  H      -1.630827     -0.249035      0.623795
  H      -2.642042      0.133531      2.028584
  H      -5.201740      0.299456      1.684715
  H      -6.947724      1.217724      0.197796
  H      -5.404731      3.078526     -3.553287
  H      -7.162406      3.989824     -5.045631
  H      -9.528357      3.237762     -4.800536
  H     -10.113592      1.553485     -3.053931
  H      -8.350448      0.624330     -1.577079
  H      -4.185658      1.127096     -3.108490
  H      -2.426529      0.238710     -1.611637
  H      -8.694509     -2.718022      2.078519
  H      -7.320290     -1.749948      1.458396
  H      -8.494147     -1.032070      2.587791
  H      -6.481772     -1.494515      3.813428
  H      -8.629377     -3.582144      4.477661
  H      -8.613941     -1.894521      4.980896
  H      -6.838736     -2.219915      6.561149
  H      -6.189043     -3.564950      5.620807
  H      -8.435394     -5.484202      5.423863
  H      -9.186088     -7.223590      6.985267
  H      -8.409395     -8.841094      8.351108
  H      -9.023528    -10.659556      9.922421
  H      -9.903930    -10.109145     12.192690
  H     -10.195533     -7.722757     12.857561
  H      -9.610736     -5.907498     11.277337
  H      -7.839999     -4.833723     10.309037
  H      -7.121800     -3.064788      8.739742
  H      -1.280809     -4.528547      5.794608
  H      -1.039070     -4.564013      7.563792
  H      -1.547101     -6.035697      6.709140
  H      -3.141945     -3.421324      6.980691
  H      -3.491552     -4.229468      9.041649
  H      -4.828032     -4.997114      8.196464
  H      -2.189263     -6.302598      9.088120
  H      -3.395641     -7.163075      8.124021
  H      -2.790292     -5.457778     11.395583
  H      -4.075571     -5.927643     13.453791
  H      -6.603778     -9.602375     13.239817
  H      -7.913882    -10.078039     15.289507
  H      -8.341366     -8.266627     16.952442
  H      -7.455713     -5.971215     16.532084
  H      -6.158870     -5.494164     14.473049
  H      -6.728664     -8.475515     11.210050
  H      -5.447831     -8.004594      9.152966
  N      -4.084176     -2.050655      4.879944
  N      -3.891711     -0.862675      5.394389
  H      -3.039896     -0.654479      5.912497
  H      -4.588987     -0.129887      5.270956
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.656449689828
  N      -2.757307     -3.762946      2.933990
  C      -2.573731     -4.984833      2.092731
  C      -3.243263     -6.181972      2.772232
  N      -4.607501     -5.766765      3.273348
  C      -5.610305     -5.668151      2.150574
  C      -6.710779     -4.677063      2.541825
  N      -6.088684     -3.472224      3.168662
  Mo     -4.340908     -3.673081      4.179109
  N      -3.951336     -4.891778      5.740101
  C      -4.279199     -6.344480      5.660586
  C      -5.100271     -6.636270      4.398847
  H      -4.871480     -6.661555      6.536710
  H      -3.350850     -6.945998      5.676000
  H      -6.152464     -6.369858      4.573027
  H      -5.056359     -7.702437      4.119137
  H      -7.269170     -4.401796      1.631798
  H      -7.443075     -5.148208      3.223704
  H      -5.074109     -5.291579      1.269518
  H      -6.017578     -6.663309      1.907488
  H      -1.503548     -5.216241      1.965434
  H      -2.982303     -4.825944      1.075788
  H      -2.653380     -6.481005      3.648393
  H      -3.329947     -7.047815      2.095287
  C      -0.625680     -2.815010      1.935982
  C      -2.059018     -2.546749      2.397005
  C      -2.921992     -1.892247      1.298904
  C      -2.630642     -0.406060      1.051817
  C      -3.680176      0.197926      0.152594
  C      -4.967051      0.471062      0.644482
  C      -5.962355      0.983645     -0.184035
  C      -5.709531      1.243951     -1.544073
  C      -6.763578      1.798249     -2.422296
  C      -6.450712      2.744571     -3.415371
  C      -7.445735      3.271946     -4.239144
  C      -8.774443      2.862967     -4.088666
  C      -9.099673      1.922062     -3.106712
  C      -8.104708      1.396127     -2.281840
  C      -4.423037      0.967437     -2.036032
  C      -3.429307      0.453264     -1.202365
  C      -7.933410     -1.974659      2.331202
  C      -7.075413     -2.392941      3.526238
  C      -7.954589     -2.773555      4.753415
  C      -7.140149     -3.134772      6.006260
  C      -7.708706     -4.147003      6.960425
  C      -8.292223     -5.337170      6.500430
  C      -8.704716     -6.329183      7.385602
  C      -8.545935     -6.176625      8.774119
  C      -8.938819     -7.252530      9.708475
  C      -8.799084     -8.602319      9.339487
  C      -9.119898     -9.625479     10.233862
  C      -9.590771     -9.318661     11.515291
  C      -9.743335     -7.981320     11.891588
  C      -9.422231     -6.959202     10.997102
  C      -7.976711     -4.977687      9.237240
  C      -7.572234     -3.982851      8.346283
  C      -1.658764     -4.946354      6.737515
  C      -3.120778     -4.526880      6.933239
  C      -3.735007     -4.999125      8.274972
  C      -3.270871     -6.347735      8.857477
  C      -4.037836     -6.679540     10.112563
  C      -3.692722     -6.087071     11.336554
  C      -4.428249     -6.339962     12.492541
  C      -5.534721     -7.207831     12.468987
  C      -6.323534     -7.482258     13.689362
  C      -6.840657     -8.765699     13.941227
  C      -7.587361     -9.025115     15.089805
  C      -7.834661     -8.005863     16.011161
  C      -7.331454     -6.723661     15.770810
  C      -6.582999     -6.465222     14.622416
  C      -5.871309     -7.810745     11.246628
  C      -5.140852     -7.543780     10.090043
  H      -0.051320     -3.348022      2.707079
  H      -0.118023     -1.859723      1.741369
  H      -0.594442     -3.400879      1.005812
  H      -2.004957     -1.841025      3.241094
  H      -3.975871     -1.979698      1.605929
  H      -2.820692     -2.451546      0.353266
  H      -1.630828     -0.262368      0.614838
  H      -2.632586      0.114811      2.025896
  H      -5.192391      0.286018      1.699790
  H      -6.945424      1.214868      0.230531
  H      -5.419555      3.087813     -3.524038
  H      -7.183921      4.013436     -4.996828
  H      -9.552475      3.275450     -4.733154
  H     -10.133273      1.589992     -2.987926
  H      -8.363629      0.646042     -1.530996
  H      -4.204363      1.141824     -3.091673
  H      -2.438570      0.242079     -1.612203
  H      -8.680057     -2.737194      2.069187
  H      -7.302811     -1.772042      1.452538
  H      -8.478090     -1.052353      2.577602
  H      -6.467643     -1.518817      3.807819
  H      -8.619734     -3.603012      4.469594
  H      -8.609117     -1.914496      4.965545
  H      -6.834462     -2.228911      6.550962
  H      -6.186921     -3.579704      5.623108
  H      -8.436243     -5.495839      5.428923
  H      -9.173503     -7.234787      6.996756
  H      -8.396935     -8.849815      8.353783
  H      -8.988637    -10.666978      9.934595
  H      -9.833683    -10.117259     12.219199
  H     -10.114311     -7.732583     12.888231
  H      -9.554799     -5.918466     11.297900
  H      -7.814429     -4.839234     10.307500
  H      -7.110491     -3.070777      8.732435
  H      -1.270474     -4.534203      5.794622
  H      -1.040357     -4.566453      7.564421
  H      -1.541766     -6.038962      6.710801
  H      -3.142484     -3.427225      6.962843
  H      -3.503994     -4.224774      9.024482
  H      -4.832551     -4.998778      8.176712
  H      -2.196488     -6.291303      9.091798
  H      -3.391630     -7.161999      8.127327
  H      -2.824234     -5.424358     11.386686
  H      -4.124727     -5.882487     13.435815
  H      -6.638712     -9.571072     13.234877
  H      -7.970370    -10.031364     15.271868
  H      -8.416657     -8.209345     16.911012
  H      -7.527387     -5.918599     16.479317
  H      -6.209261     -5.456746     14.432680
  H      -6.735384     -8.473585     11.197074
  H      -5.439573     -8.013970      9.149336
  N      -4.069569     -2.056806      4.869461
  N      -3.872751     -0.867986      5.380893
  H      -3.022003     -0.665292      5.902390
  H      -4.565334     -0.132537      5.248386
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.657982209908
  N      -2.755464     -3.763868      2.933593
  C      -2.565963     -4.982811      2.096548
  C      -3.229759     -6.181658      2.774675
  N      -4.595001     -5.775505      3.267148
  C      -5.591032     -5.681610      2.143701
  C      -6.697126     -4.699891      2.533448
  N      -6.084823     -3.496120      3.162366
  Mo     -4.339011     -3.675836      4.173674
  N      -3.954059     -4.894349      5.731536
  C      -4.274239     -6.344502      5.652239
  C      -5.088998     -6.640207      4.390198
  H      -4.867151     -6.661026      6.527617
  H      -3.342933     -6.940786      5.672225
  H      -6.142274     -6.375397      4.558320
  H      -5.041953     -7.706740      4.112606
  H      -7.253441     -4.423004      1.623055
  H      -7.429267     -5.175354      3.212059
  H      -5.053799     -5.301216      1.265212
  H      -5.990432     -6.679738      1.898754
  H      -1.494035     -5.207031      1.972601
  H      -2.972460     -4.826105      1.078764
  H      -2.642983     -6.477935      3.653378
  H      -3.309294     -7.048220      2.097693
  C      -0.621322     -2.807175      1.956622
  C      -2.059987     -2.546436      2.403711
  C      -2.917696     -1.896559      1.300269
  C      -2.628194     -0.409307      1.056202
  C      -3.676983      0.198153      0.159238
  C      -4.963767      0.467980      0.651500
  C      -5.959023      0.982469     -0.174777
  C      -5.706269      1.248325     -1.533226
  C      -6.760566      1.804808     -2.409220
  C      -6.447194      2.747757     -3.404899
  C      -7.442268      3.277335     -4.226165
  C      -8.771715      2.874204     -4.070670
  C      -9.097580      1.936754     -3.086262
  C      -8.102591      1.408538     -2.263935
  C      -4.419338      0.975756     -2.025286
  C      -3.425656      0.459759     -1.193722
  C      -7.916787     -1.999351      2.301934
  C      -7.071721     -2.416112      3.506980
  C      -7.962573     -2.795422      4.723464
  C      -7.161259     -3.144835      5.987989
  C      -7.736155     -4.152836      6.942756
  C      -8.312114     -5.347160      6.484491
  C      -8.729287     -6.334187      7.371663
  C      -8.583442     -6.172267      8.760526
  C      -8.984727     -7.240201      9.698138
  C      -8.848065     -8.591730      9.339348
  C      -9.177537     -9.605709     10.236801
  C      -9.653456     -9.288129     11.511592
  C      -9.802476     -7.949271     11.878188
  C      -9.473430     -6.936404     10.980463
  C      -8.020768     -4.969885      9.221289
  C      -7.611192     -3.980266      8.328574
  C      -1.669048     -4.932564      6.736454
  C      -3.133199     -4.521578      6.926183
  C      -3.749972     -4.995577      8.265653
  C      -3.279309     -6.340245      8.849810
  C      -4.036239     -6.672600     10.110584
  C      -3.686233     -6.075303     11.330423
  C      -4.409577     -6.332272     12.492882
  C      -5.509025     -7.208531     12.480233
  C      -6.283333     -7.488559     13.708784
  C      -6.799019     -8.772464     13.958089
  C      -7.531772     -9.037218     15.114210
  C      -7.765612     -8.023121     16.046834
  C      -7.263220     -6.740585     15.809772
  C      -6.529404     -6.476679     14.653266
  C      -5.851360     -7.814961     11.261369
  C      -5.132486     -7.544589     10.098582
  H      -0.049861     -3.333705      2.734410
  H      -0.118268     -1.849719      1.763021
  H      -0.577758     -3.394798      1.028218
  H      -2.018490     -1.842215      3.249529
  H      -3.973676     -1.986617      1.599869
  H      -2.810733     -2.455286      0.355261
  H      -1.627990     -0.263108      0.621472
  H      -2.630682      0.108818      2.031528
  H      -5.188347      0.280620      1.706125
  H      -6.941845      1.211892      0.240763
  H      -5.415459      3.087326     -3.517159
  H      -7.179813      4.016488     -4.985648
  H      -9.549929      3.288554     -4.713281
  H     -10.131858      1.608761     -2.963822
  H      -8.362320      0.660558     -1.511649
  H      -4.200295      1.154177     -3.079771
  H      -2.434655      0.251410     -1.603847
  H      -8.661094     -2.761570      2.032488
  H      -7.277355     -1.796961      1.429744
  H      -8.464936     -1.077180      2.541418
  H      -6.463962     -1.543457      3.792897
  H      -8.621245     -3.628704      4.435670
  H      -8.625143     -1.938716      4.923118
  H      -6.860932     -2.234494      6.528072
  H      -6.204104     -3.591875      5.620441
  H      -8.448174     -5.511843      5.412962
  H      -9.194342     -7.241956      6.984103
  H      -8.441612     -8.847956      8.359188
  H      -9.048546    -10.648683      9.945210
  H      -9.902258    -10.079602     12.218326
  H     -10.176450     -7.692082     12.870108
  H      -9.604154     -5.894275     11.273640
  H      -7.869110     -4.823343     10.291981
  H      -7.155551     -3.064593      8.713347
  H      -1.277166     -4.517080      5.796677
  H      -1.056938     -4.551390      7.567008
  H      -1.545910     -6.024024      6.709557
  H      -3.163688     -3.422442      6.952187
  H      -3.524267     -4.219762      9.015044
  H      -4.847248     -4.998523      8.166636
  H      -2.203625     -6.280296      9.077142
  H      -3.399137     -7.157127      8.122913
  H      -2.821767     -5.407391     11.372719
  H      -4.100529     -5.872493     13.433260
  H      -6.607328     -9.574342     13.243158
  H      -7.913838    -10.044016     15.293810
  H      -8.336178     -8.231038     16.953204
  H      -7.448387     -5.939204     16.527383
  H      -6.156820     -5.467562     14.466241
  H      -6.710801     -8.483915     11.219239
  H      -5.434862     -8.018873      9.161252
  N      -4.075057     -2.055115      4.862962
  N      -3.879959     -0.865436      5.372521
  H      -3.035223     -0.667049      5.904156
  H      -4.565957     -0.127635      5.221207
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.660357169088
  N      -2.776742     -3.778746      2.918139
  C      -2.580629     -4.987478      2.081593
  C      -3.232114     -6.192301      2.752980
  N      -4.595070     -5.803703      3.241491
  C      -5.586056     -5.710734      2.123617
  C      -6.698076     -4.745489      2.520489
  N      -6.099905     -3.548716      3.158587
  Mo     -4.352740     -3.700763      4.156792
  N      -3.971233     -4.922204      5.703724
  C      -4.277816     -6.366923      5.620570
  C      -5.084114     -6.665894      4.358985
  H      -4.869616     -6.686447      6.494738
  H      -3.341092     -6.953902      5.643259
  H      -6.139195     -6.407064      4.522778
  H      -5.030361     -7.732212      4.081542
  H      -7.254710     -4.460292      1.613079
  H      -7.426970     -5.232480      3.193925
  H      -5.052358     -5.318865      1.248167
  H      -5.975344     -6.711419      1.871891
  H      -1.506540     -5.199926      1.957672
  H      -2.987997     -4.829013      1.064871
  H      -2.644777     -6.489040      3.630811
  H      -3.302731     -7.055774      2.070832
  C      -0.637069     -2.807350      1.983855
  C      -2.083681     -2.557614      2.409046
  C      -2.927864     -1.902985      1.300267
  C      -2.625478     -0.416185      1.065847
  C      -3.665640      0.211410      0.173960
  C      -4.947273      0.495360      0.669275
  C      -5.935937      1.028001     -0.151993
  C      -5.681544      1.298542     -1.509009
  C      -6.729582      1.872611     -2.380514
  C      -6.403124      2.804450     -3.383089
  C      -7.391763      3.349520     -4.200973
  C      -8.728180      2.973718     -4.035292
  C      -9.067407      2.047947     -3.043909
  C      -8.078788      1.504078     -2.225173
  C      -4.398652      1.013039     -2.003562
  C      -3.411547      0.479533     -1.176629
  C      -7.914661     -2.047049      2.282331
  C      -7.086547     -2.472555      3.495488
  C      -7.991773     -2.863088      4.692769
  C      -7.203971     -3.197624      5.966531
  C      -7.776148     -4.210537      6.918151
  C      -8.334459     -5.413381      6.457965
  C      -8.730458     -6.411911      7.343440
  C      -8.578832     -6.254745      8.732164
  C      -8.947500     -7.339548      9.668371
  C      -8.794679     -8.687559      9.295783
  C      -9.089093     -9.716792     10.192488
  C      -9.544689     -9.418921     11.481207
  C      -9.710122     -8.084196     11.862053
  C      -9.417456     -7.056112     10.964492
  C      -8.036221     -5.042652      9.193932
  C      -7.648892     -4.041189      8.303594
  C      -1.701903     -4.955319      6.730011
  C      -3.165688     -4.538518      6.900280
  C      -3.797876     -4.995308      8.236866
  C      -3.356384     -6.347831      8.827682
  C      -4.098592     -6.643815     10.105133
  C      -3.699641     -6.053348     11.315316
  C      -4.402452     -6.282065     12.495691
  C      -5.533844     -7.118198     12.510525
  C      -6.285677     -7.368478     13.759478
  C      -6.867265     -8.629796     14.004843
  C      -7.578842     -8.866660     15.179829
  C      -7.723533     -7.846753     16.137765
  C      -7.153268     -6.586659     15.906533
  C      -6.442372     -6.350672     14.729812
  C      -5.928321     -7.713771     11.299637
  C      -5.225974     -7.475485     10.120209
  H      -0.072858     -3.330561      2.769133
  H      -0.138266     -1.846678      1.798777
  H      -0.574796     -3.391631      1.054887
  H      -2.060777     -1.861594      3.261893
  H      -3.988165     -1.989237      1.588373
  H      -2.815775     -2.458195      0.354159
  H      -1.623272     -0.276915      0.633637
  H      -2.622731      0.094952      2.044700
  H      -5.171813      0.307206      1.723575
  H      -6.914560      1.268634      0.266948
  H      -5.365596      3.123699     -3.503607
  H      -7.118326      4.079580     -4.966143
  H      -9.501615      3.400250     -4.675467
  H     -10.107433      1.740878     -2.913430
  H      -8.349869      0.764169     -1.468357
  H      -4.177946      1.194021     -3.057130
  H      -2.423835      0.260949     -1.589056
  H      -8.655454     -2.807278      1.996120
  H      -7.264365     -1.836497      1.420225
  H      -8.467586     -1.127879      2.521747
  H      -6.479560     -1.604776      3.796818
  H      -8.635915     -3.704558      4.394448
  H      -8.670557     -2.016187      4.881636
  H      -6.915549     -2.282462      6.504416
  H      -6.242222     -3.640921      5.615741
  H      -8.469375     -5.577656      5.386281
  H      -9.180574     -7.327603      6.954347
  H      -8.402012     -8.929076      8.304735
  H      -8.946952    -10.756630      9.889235
  H      -9.763611    -10.222470     12.188494
  H     -10.066029     -7.842273     12.866212
  H      -9.561595     -6.017532     11.269883
  H      -7.880246     -4.897941     10.263988
  H      -7.205921     -3.119268      8.689865
  H      -1.295770     -4.544618      5.794617
  H      -1.097604     -4.574425      7.566514
  H      -1.582664     -6.046918      6.709529
  H      -3.195422     -3.439732      6.912258
  H      -3.558386     -4.220700      8.984167
  H      -4.896241     -4.973581      8.134863
  H      -2.272881     -6.318620      9.035774
  H      -3.511168     -7.169491      8.111753
  H      -2.809659     -5.417189     11.336729
  H      -4.052013     -5.832005     13.428919
  H      -6.745391     -9.437506     13.270329
  H      -8.014038     -9.856668     15.354676
  H      -8.276635     -8.033218     17.059889
  H      -7.267139     -5.780382     16.644942
  H      -6.017289     -5.357436     14.548030
  H      -6.813801     -8.350287     11.277127
  H      -5.567341     -7.942617      9.190455
  N      -4.099605     -2.083694      4.852081
  N      -3.907039     -0.895797      5.362425
  H      -3.071004     -0.705879      5.910053
  H      -4.571980     -0.147919      5.168911
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.662337060268
  N      -2.795500     -3.808131      2.889449
  C      -2.590952     -5.011798      2.057927
  C      -3.224352     -6.220880      2.732524
  N      -4.585461     -5.849906      3.222008
  C      -5.577805     -5.770647      2.111371
  C      -6.697695     -4.820616      2.508709
  N      -6.114072     -3.622408      3.143892
  Mo     -4.362766     -3.738517      4.130058
  N      -3.975856     -4.946653      5.676133
  C      -4.258311     -6.390374      5.599408
  C      -5.059522     -6.707248      4.342627
  H      -4.844392     -6.712880      6.475865
  H      -3.311852     -6.961346      5.625594
  H      -6.117605     -6.461177      4.505789
  H      -4.992237     -7.774477      4.072611
  H      -7.258167     -4.539232      1.603089
  H      -7.420037     -5.314913      3.183510
  H      -5.052191     -5.373762      1.233374
  H      -5.955661     -6.776800      1.863053
  H      -1.514544     -5.210969      1.931873
  H      -3.003098     -4.859273      1.042467
  H      -2.630943     -6.509939      3.608601
  H      -3.285943     -7.085900      2.051302
  C      -0.654263     -2.827498      1.982132
  C      -2.105209     -2.584178      2.394444
  C      -2.939826     -1.922116      1.284300
  C      -2.620299     -0.437082      1.057446
  C      -3.654536      0.214168      0.176826
  C      -4.926082      0.518728      0.683649
  C      -5.909270      1.077431     -0.125515
  C      -5.659343      1.354191     -1.482109
  C      -6.701201      1.956906     -2.340574
  C      -6.360599      2.881827     -3.345234
  C      -7.343199      3.453661     -4.151065
  C      -8.688008      3.112443     -3.971032
  C      -9.041589      2.194277     -2.977277
  C      -8.058873      1.623499     -2.170775
  C      -4.386116      1.047659     -1.988183
  C      -3.404418      0.488706     -1.172995
  C      -7.922595     -2.130013      2.246100
  C      -7.104512     -2.550476      3.467918
  C      -8.017565     -2.944173      4.654119
  C      -7.236871     -3.252383      5.937267
  C      -7.805228     -4.257262      6.900573
  C      -8.348965     -5.473429      6.455974
  C      -8.733369     -6.465050      7.354598
  C      -8.583751     -6.287711      8.741363
  C      -8.936429     -7.365763      9.692350
  C      -8.769995     -8.717219      9.336926
  C      -9.047236     -9.739362     10.247863
  C      -9.499016     -9.431253     11.534292
  C      -9.678601     -8.093269     11.898374
  C      -9.403317     -7.072341     10.986463
  C      -8.056210     -5.062071      9.186794
  C      -7.680784     -4.067771      8.283796
  C      -1.722079     -4.926557      6.727102
  C      -3.193992     -4.535702      6.874596
  C      -3.835240     -4.986016      8.208164
  C      -3.372268     -6.317788      8.823566
  C      -4.111200     -6.606091     10.104560
  C      -3.735626     -5.976887     11.300741
  C      -4.435719     -6.200380     12.483682
  C      -5.538886     -7.072264     12.516590
  C      -6.287002     -7.317761     13.768854
  C      -6.822261     -8.586312     14.048320
  C      -7.531526     -8.818178     15.225686
  C      -7.722224     -7.786061     16.151160
  C      -7.197617     -6.519060     15.886557
  C      -6.487262     -6.288046     14.708588
  C      -5.909334     -7.706809     11.319662
  C      -5.211978     -7.471448     10.136616
  H      -0.094679     -3.349516      2.771478
  H      -0.157718     -1.864732      1.802679
  H      -0.580946     -3.409241      1.052580
  H      -2.093125     -1.894403      3.252373
  H      -4.002651     -2.000772      1.567478
  H      -2.828742     -2.474783      0.336664
  H      -1.618446     -0.308751      0.621162
  H      -2.604912      0.067118      2.039691
  H      -5.145603      0.328742      1.738619
  H      -6.879243      1.334770      0.303370
  H      -5.316062      3.174958     -3.476998
  H      -7.058021      4.177627     -4.918194
  H      -9.456921      3.560002     -4.601809
  H     -10.088444      1.914117     -2.835310
  H      -8.342246      0.889214     -1.412595
  H      -4.168841      1.232609     -3.041762
  H      -2.424015      0.255166     -1.594188
  H      -8.657851     -2.893435      1.953415
  H      -7.265834     -1.917778      1.389638
  H      -8.482328     -1.212886      2.479328
  H      -6.502010     -1.681589      3.774762
  H      -8.645885     -3.798203      4.355595
  H      -8.712887     -2.106135      4.827877
  H      -6.960955     -2.325790      6.462956
  H      -6.269892     -3.694295      5.602460
  H      -8.479741     -5.654682      5.386411
  H      -9.172021     -7.392051      6.977124
  H      -8.379901     -8.967030      8.347760
  H      -8.894340    -10.781798      9.957143
  H      -9.703506    -10.229238     12.253105
  H     -10.029930     -7.843219     12.901419
  H      -9.558930     -6.031436     11.279434
  H      -7.901927     -4.900478     10.254771
  H      -7.249499     -3.134712      8.658272
  H      -1.308184     -4.515068      5.795464
  H      -1.136944     -4.531052      7.569072
  H      -1.583949     -6.015316      6.715428
  H      -3.245002     -3.438433      6.870852
  H      -3.620886     -4.197041      8.946603
  H      -4.931269     -4.987260      8.094839
  H      -2.290985     -6.264535      9.031917
  H      -3.508438     -7.154792      8.123007
  H      -2.866411     -5.313265     11.309024
  H      -4.102818     -5.719184     13.406029
  H      -6.665051     -9.403389     13.339635
  H      -7.929941     -9.813830     15.427030
  H      -8.274660     -7.968542     17.074631
  H      -7.347164     -5.703288     16.599381
  H      -6.099507     -5.289505     14.500320
  H      -6.774465     -8.370440     11.309341
  H      -5.535517     -7.968982      9.217647
  N      -4.125965     -2.120785      4.812980
  N      -3.938631     -0.931144      5.317164
  H      -3.107369     -0.740249      5.870900
  H      -4.583408     -0.177149      5.081671
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.663385784130
  N      -2.782291     -3.803784      2.876431
  C      -2.575853     -5.001165      2.042958
  C      -3.198961     -6.214675      2.715183
  N      -4.556386     -5.853719      3.211468
  C      -5.553348     -5.773279      2.109395
  C      -6.674187     -4.831586      2.517515
  N      -6.094201     -3.638508      3.157333
  Mo     -4.337747     -3.743521      4.125361
  N      -3.945706     -4.952451      5.663669
  C      -4.216680     -6.394343      5.583728
  C      -5.019594     -6.713208      4.330632
  H      -4.797262     -6.722635      6.461530
  H      -3.265683     -6.957936      5.605366
  H      -6.078343     -6.473693      4.498763
  H      -4.947311     -7.779988      4.059241
  H      -7.239595     -4.545023      1.616293
  H      -7.391443     -5.333389      3.192239
  H      -5.035379     -5.368787      1.230205
  H      -5.928027     -6.779771      1.857781
  H      -1.498938     -5.193531      1.911148
  H      -2.993680     -4.847609      1.029980
  H      -2.599301     -6.504979      3.586727
  H      -3.258617     -7.076822      2.029932
  C      -0.646790     -2.806567      1.980907
  C      -2.100227     -2.575447      2.388470
  C      -2.935733     -1.916732      1.277653
  C      -2.622414     -0.429568      1.054012
  C      -3.661134      0.221169      0.178034
  C      -4.933725      0.516696      0.688036
  C      -5.923141      1.070298     -0.117914
  C      -5.678178      1.352529     -1.474250
  C      -6.727485      1.947287     -2.330105
  C      -6.399012      2.877228     -3.332916
  C      -7.388514      3.440667     -4.136985
  C      -8.728179      3.085556     -3.957647
  C      -9.069791      2.162251     -2.965938
  C      -8.080337      1.600355     -2.160679
  C      -4.402875      1.057197     -1.982847
  C      -3.415427      0.501923     -1.171165
  C      -7.893606     -2.138214      2.258722
  C      -7.081022     -2.566833      3.480784
  C      -7.997160     -2.964836      4.660559
  C      -7.219355     -3.266239      5.944655
  C      -7.791433     -4.262830      6.915205
  C      -8.344759     -5.477332      6.481721
  C      -8.738550     -6.455649      7.389770
  C      -8.587564     -6.266999      8.774997
  C      -8.956162     -7.326209      9.737427
  C      -8.815828     -8.682131      9.397580
  C      -9.110881     -9.685316     10.318785
  C      -9.554406     -9.353636     11.600445
  C      -9.707636     -8.011008     11.949432
  C      -9.414781     -7.009185     11.027214
  C      -8.046914     -5.045109      9.208515
  C      -7.663645     -4.063603      8.296584
  C      -1.700466     -4.912532      6.729670
  C      -3.176369     -4.533577      6.865431
  C      -3.824222     -4.989474      8.194307
  C      -3.357750     -6.319994      8.810616
  C      -4.102278     -6.616329     10.086639
  C      -3.740017     -5.986962     11.286773
  C      -4.447533     -6.217560     12.463752
  C      -5.545577     -7.096037     12.486356
  C      -6.305182     -7.345709     13.730435
  C      -6.850724     -8.614309     13.998081
  C      -7.576092     -8.849146     15.164559
  C      -7.772599     -7.820110     16.091068
  C      -7.236466     -6.553440     15.839098
  C      -6.510673     -6.319435     14.671797
  C      -5.901909     -7.731147     11.285605
  C      -5.196659     -7.489476     10.108914
  H      -0.085316     -3.323475      2.772174
  H      -0.157796     -1.839741      1.802725
  H      -0.565814     -3.387881      1.051647
  H      -2.097168     -1.887725      3.248268
  H      -3.998176     -2.001247      1.558440
  H      -2.820926     -2.467309      0.329269
  H      -1.622129     -0.297212      0.615396
  H      -2.605828      0.072081      2.037646
  H      -5.149300      0.322378      1.742846
  H      -6.894304      1.319282      0.313579
  H      -5.358769      3.181485     -3.464497
  H      -7.112437      4.168662     -4.902406
  H      -9.502446      3.526220     -4.587406
  H     -10.112474      1.870981     -2.824515
  H      -8.354711      0.861513     -1.404820
  H      -4.188964      1.245714     -3.036376
  H      -2.434253      0.275410     -1.595027
  H      -8.630000     -2.898145      1.960461
  H      -7.234618     -1.923867      1.404983
  H      -8.451522     -1.221088      2.494469
  H      -6.476875     -1.701913      3.794622
  H      -8.619559     -3.822292      4.360206
  H      -8.698144     -2.131578      4.830936
  H      -6.945212     -2.335801      6.464333
  H      -6.252120     -3.710603      5.616269
  H      -8.478939     -5.666107      5.414061
  H      -9.187910     -7.379422      7.020970
  H      -8.433618     -8.951080      8.411912
  H      -8.979348    -10.731498     10.039423
  H      -9.773249    -10.136799     12.326873
  H     -10.051453     -7.742477     12.948892
  H      -9.550778     -5.964330     11.308394
  H      -7.891841     -4.874406     10.274936
  H      -7.226067     -3.131101      8.662659
  H      -1.280623     -4.493056      5.803605
  H      -1.125881     -4.516936      7.579576
  H      -1.554239     -6.000797      6.713876
  H      -3.237032     -3.436449      6.860184
  H      -3.620072     -4.200213      8.935933
  H      -4.919108     -4.996893      8.072940
  H      -2.278261     -6.262003      9.024724
  H      -3.486053     -7.156598      8.107831
  H      -2.876230     -5.316605     11.302575
  H      -4.125534     -5.735121     13.388963
  H      -6.690291     -9.429041     13.288240
  H      -7.983616     -9.844747     15.355856
  H      -8.338151     -8.004666     17.005624
  H      -7.390178     -5.740123     16.552764
  H      -6.115333     -5.320490     14.472749
  H      -6.762891     -8.399818     11.266660
  H      -5.510033     -7.986982      9.186677
  N      -4.100335     -2.129755      4.811550
  N      -3.911472     -0.941592      5.316136
  H      -3.074623     -0.752148      5.862328
  H      -4.533339     -0.178671      5.048954
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.664437750329
  N      -2.790903     -3.809051      2.860810
  C      -2.582099     -4.997808      2.023554
  C      -3.196269     -6.216601      2.689931
  N      -4.548951     -5.865983      3.193615
  C      -5.550285     -5.780044      2.101082
  C      -6.670871     -4.847058      2.523182
  N      -6.093620     -3.662849      3.172222
  Mo     -4.333035     -3.760722      4.117452
  N      -3.939678     -4.970942      5.646530
  C      -4.198519     -6.410263      5.560460
  C      -5.002095     -6.728731      4.309612
  H      -4.774115     -6.746640      6.438139
  H      -3.243080     -6.966397      5.576661
  H      -6.061475     -6.495730      4.482795
  H      -4.925310     -7.794922      4.035788
  H      -7.240889     -4.551751      1.627345
  H      -7.383487     -5.358524      3.195664
  H      -5.040201     -5.365370      1.221972
  H      -5.923101     -6.785321      1.842498
  H      -1.504960     -5.183959      1.886450
  H      -3.004426     -4.841127      1.012860
  H      -2.590377     -6.511048      3.556038
  H      -3.254099     -7.073894      1.998179
  C      -0.654886     -2.798162      1.989402
  C      -2.112682     -2.576902      2.386662
  C      -2.941840     -1.915748      1.272898
  C      -2.621593     -0.429206      1.051592
  C      -3.657756      0.230108      0.179034
  C      -4.927120      0.533155      0.692334
  C      -5.915714      1.092714     -0.110794
  C      -5.673042      1.373831     -1.467754
  C      -6.721885      1.973012     -2.321291
  C      -6.392063      2.897758     -3.328400
  C      -7.381094      3.464893     -4.130602
  C      -8.721814      3.118844     -3.945130
  C      -9.064834      2.200790     -2.949172
  C      -8.075823      1.635240     -2.145817
  C      -4.400381      1.071951     -1.979383
  C      -3.413860      0.510537     -1.170469
  C      -7.875820     -2.144193      2.273698
  C      -7.074114     -2.590245      3.496408
  C      -7.997937     -2.996706      4.665071
  C      -7.226464     -3.298191      5.950171
  C      -7.804696     -4.293987      6.918585
  C      -8.363646     -5.504487      6.483861
  C      -8.759519     -6.482966      7.390937
  C      -8.603087     -6.299971      8.776216
  C      -8.968854     -7.361848      9.737475
  C      -8.842051     -8.716881      9.388152
  C      -9.133332     -9.723176     10.307823
  C      -9.558749     -9.395759     11.598234
  C      -9.698254     -8.054097     11.957160
  C      -9.410052     -7.049228     11.036045
  C      -8.056149     -5.082444      9.210599
  C      -7.672804     -4.099901      8.299998
  C      -1.703660     -4.914772      6.730634
  C      -3.183113     -4.543636      6.851335
  C      -3.838196     -4.995978      8.177792
  C      -3.366196     -6.318108      8.807376
  C      -4.107172     -6.603580     10.087893
  C      -3.750712     -5.954536     11.278618
  C      -4.455957     -6.175426     12.458535
  C      -5.545542     -7.063781     12.494126
  C      -6.303461     -7.302472     13.741146
  C      -6.842433     -8.569048     14.025186
  C      -7.568442     -8.793006     15.193165
  C      -7.772121     -7.755044     16.105191
  C      -7.241512     -6.490598     15.837593
  C      -6.515247     -6.267432     14.668721
  C      -5.895843     -7.718583     11.302773
  C      -5.193148     -7.486400     10.122891
  H      -0.096468     -3.313410      2.783657
  H      -0.170351     -1.828068      1.816850
  H      -0.563395     -3.376652      1.059576
  H      -2.120702     -1.893442      3.249696
  H      -4.005545     -1.998005      1.549479
  H      -2.824793     -2.465740      0.324442
  H      -1.621712     -0.302839      0.610636
  H      -2.599692      0.070727      2.036042
  H      -5.140374      0.339826      1.747670
  H      -6.884150      1.347046      0.323608
  H      -5.350923      3.195493     -3.465055
  H      -7.103570      4.188589     -4.899378
  H      -9.495712      3.562333     -4.573389
  H     -10.108412      1.916510     -2.802717
  H      -8.351998      0.900248     -1.386978
  H      -4.188000      1.259251     -3.033338
  H      -2.435186      0.278385     -1.597030
  H      -8.614917     -2.896522      1.963823
  H      -7.211379     -1.925725      1.425571
  H      -8.429514     -1.226732      2.514996
  H      -6.467117     -1.732970      3.824245
  H      -8.613341     -3.855788      4.356970
  H      -8.705174     -2.169864      4.834035
  H      -6.955991     -2.367485      6.470267
  H      -6.259179     -3.743732      5.628490
  H      -8.499813     -5.690429      5.416092
  H      -9.213013     -7.403363      7.020944
  H      -8.473870     -8.983424      8.395328
  H      -9.012778    -10.768521     10.020187
  H      -9.773774    -10.181453     12.323686
  H     -10.026421     -7.788832     12.964056
  H      -9.535664     -6.005241     11.325650
  H      -7.895490     -4.916071     10.276607
  H      -7.230534     -3.170995      8.667211
  H      -1.276241     -4.490751      5.810210
  H      -1.139661     -4.518460      7.587823
  H      -1.551814     -6.002553      6.713689
  H      -3.250070     -3.446781      6.840407
  H      -3.644945     -4.200585      8.915553
  H      -4.931985     -5.011456      8.048778
  H      -2.286768     -6.253893      9.018511
  H      -3.492750     -7.162853      8.114593
  H      -2.894004     -5.275384     11.284390
  H      -4.138449     -5.677022     13.376096
  H      -6.676940     -9.390768     13.326922
  H      -7.971398     -9.787041     15.396652
  H      -8.338511     -7.930953     17.020720
  H      -7.400141     -5.670471     16.540094
  H      -6.125034     -5.269939     14.457497
  H      -6.750967     -8.394762     11.292643
  H      -5.502174     -7.998896      9.208035
  N      -4.092059     -2.150175      4.811436
  N      -3.900674     -0.964433      5.317871
  H      -3.045597     -0.775031      5.835810
  H      -4.479426     -0.188505      4.995114
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.665182628220
  N      -2.793416     -3.815391      2.845918
  C      -2.576667     -5.000561      2.010802
  C      -3.179841     -6.222761      2.678157
  N      -4.531177     -5.882461      3.184545
  C      -5.534672     -5.802020      2.096944
  C      -6.659705     -4.878572      2.522512
  N      -6.090034     -3.695504      3.173551
  Mo     -4.327142     -3.777833      4.105766
  N      -3.932583     -4.977243      5.635451
  C      -4.174399     -6.416602      5.550667
  C      -4.974780     -6.744826      4.301680
  H      -4.745864     -6.759119      6.428523
  H      -3.212696     -6.962033      5.566645
  H      -6.036019     -6.521187      4.476235
  H      -4.888835     -7.811212      4.031673
  H      -7.232713     -4.584695      1.628574
  H      -7.367712     -5.397059      3.194557
  H      -5.030784     -5.381899      1.216858
  H      -5.901890     -6.809207      1.837210
  H      -1.498338     -5.178592      1.872101
  H      -3.001759     -4.848420      1.000509
  H      -2.568676     -6.513143      3.541991
  H      -3.231870     -7.080079      1.985860
  C      -0.659382     -2.792672      1.988517
  C      -2.120432     -2.580115      2.379176
  C      -2.946767     -1.919365      1.262949
  C      -2.619061     -0.434424      1.038054
  C      -3.655575      0.231559      0.171173
  C      -4.917590      0.548357      0.693348
  C      -5.906338      1.116626     -0.103216
  C      -5.671351      1.392361     -1.462648
  C      -6.719999      2.001305     -2.309040
  C      -6.387101      2.917750     -3.323341
  C      -7.376122      3.494733     -4.118143
  C      -8.720180      3.167257     -3.917681
  C      -9.066287      2.257543     -2.914480
  C      -8.077139      1.681960     -2.118803
  C      -4.406124      1.076165     -1.983443
  C      -3.419245      0.506588     -1.180822
  C      -7.866047     -2.177119      2.263294
  C      -7.072048     -2.625345      3.491049
  C      -8.001505     -3.037729      4.651758
  C      -7.233250     -3.325892      5.941631
  C      -7.812074     -4.314648      6.917519
  C      -8.361528     -5.534189      6.493674
  C      -8.756874     -6.504279      7.409986
  C      -8.610081     -6.303022      8.794116
  C      -8.976147     -7.354638      9.765878
  C      -8.839932     -8.713929      9.435886
  C      -9.131326     -9.710141     10.365893
  C      -9.566842     -9.368301     11.647453
  C      -9.716090     -8.022324     11.987150
  C      -9.427297     -7.027667     11.055921
  C      -8.072582     -5.076256      9.217419
  C      -7.688853     -4.103113      8.297659
  C      -1.707260     -4.890955      6.737889
  C      -3.191811     -4.535832      6.842780
  C      -3.853449     -4.989147      8.165947
  C      -3.373132     -6.304301      8.803476
  C      -4.115700     -6.591541     10.082939
  C      -3.770164     -5.934251     11.272019
  C      -4.475607     -6.159599     12.451014
  C      -5.554798     -7.060225     12.487474
  C      -6.311447     -7.304481     13.734399
  C      -6.841087     -8.574411     14.018977
  C      -7.565649     -8.803437     15.187137
  C      -7.776726     -7.767371     16.099374
  C      -7.254952     -6.499825     15.831553
  C      -6.530604     -6.271542     14.662241
  C      -5.894864     -7.722550     11.297368
  C      -5.191672     -7.486309     10.118429
  H      -0.102161     -3.305636      2.785166
  H      -0.179566     -1.819572      1.819128
  H      -0.560110     -3.369929      1.058644
  H      -2.136626     -1.897896      3.243077
  H      -4.010735     -1.997548      1.539895
  H      -2.830757     -2.472012      0.315714
  H      -1.621444     -0.316147      0.590205
  H      -2.587507      0.066827      2.021618
  H      -5.124111      0.359865      1.750883
  H      -6.868294      1.382207      0.338444
  H      -5.343072      3.201519     -3.471716
  H      -7.095918      4.211637     -4.892761
  H      -9.494105      3.618628     -4.539852
  H     -10.112640      1.987917     -2.755963
  H      -8.356460      0.953749     -1.354024
  H      -4.199679      1.259447     -3.039239
  H      -2.446249      0.264277     -1.614234
  H      -8.602321     -2.929416      1.946730
  H      -7.196550     -1.956956      1.419651
  H      -8.422470     -1.260528      2.503064
  H      -6.469247     -1.768279      3.826921
  H      -8.604643     -3.904815      4.341299
  H      -8.720224     -2.218637      4.813582
  H      -6.972204     -2.388303      6.454819
  H      -6.262778     -3.770565      5.629100
  H      -8.489192     -5.734879      5.427301
  H      -9.202802     -7.432307      7.047706
  H      -8.464187     -8.991986      8.450317
  H      -9.003333    -10.758857     10.092932
  H      -9.782226    -10.146005     12.380923
  H     -10.051382     -7.745643     12.987189
  H      -9.560575     -5.980559     11.330950
  H      -7.918950     -4.895247     10.282285
  H      -7.254586     -3.166607      8.656709
  H      -1.274707     -4.463305      5.821729
  H      -1.156773     -4.488207      7.600213
  H      -1.543903     -5.976779      6.723151
  H      -3.270429     -3.440192      6.825682
  H      -3.674100     -4.189345      8.902170
  H      -4.945585     -5.016523      8.028302
  H      -2.295420     -6.230609      9.017314
  H      -3.491585     -7.152861      8.114248
  H      -2.921498     -5.245380     11.277429
  H      -4.165681     -5.654998     13.367501
  H      -6.669760     -9.394845     13.320948
  H      -7.961657     -9.799874     15.390657
  H      -8.341807     -7.947227     17.015148
  H      -7.418625     -5.681260     16.534545
  H      -6.147286     -5.271614     14.451350
  H      -6.741892     -8.408701     11.287279
  H      -5.492077     -8.005405      9.204800
  N      -4.093799     -2.163479      4.793393
  N      -3.904985     -0.976660      5.296109
  H      -3.024816     -0.780361      5.767679
  H      -4.439921     -0.196968      4.910388
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.665747418762
  N      -2.789983     -3.820220      2.830072
  C      -2.570502     -5.000690      1.992340
  C      -3.165702     -6.226559      2.658548
  N      -4.514150     -5.892913      3.172647
  C      -5.523188     -5.810861      2.092013
  C      -6.648806     -4.893740      2.527630
  N      -6.080416     -3.714510      3.182715
  Mo     -4.313208     -3.793615      4.097304
  N      -3.916334     -4.988807      5.624347
  C      -4.146939     -6.428115      5.536517
  C      -4.948700     -6.758471      4.289536
  H      -4.713492     -6.778020      6.414562
  H      -3.181248     -6.966722      5.547673
  H      -6.010526     -6.541298      4.469044
  H      -4.857881     -7.824306      4.018694
  H      -7.226923     -4.597174      1.637858
  H      -7.351703     -5.418916      3.200000
  H      -5.026277     -5.384186      1.210979
  H      -5.889093     -6.817639      1.828809
  H      -1.492059     -5.174107      1.848863
  H      -3.000097     -4.848583      0.983860
  H      -2.548134     -6.517672      3.517793
  H      -3.217020     -7.081592      1.963291
  C      -0.659108     -2.786083      1.980646
  C      -2.121586     -2.581578      2.370160
  C      -2.948608     -1.918771      1.255712
  C      -2.618878     -0.434012      1.032569
  C      -3.657896      0.236093      0.171909
  C      -4.917243      0.553790      0.700306
  C      -5.908995      1.125094     -0.090574
  C      -5.679341      1.404184     -1.450129
  C      -6.730955      2.016263     -2.290586
  C      -6.402314      2.937766     -3.300254
  C      -7.394230      3.517926     -4.089263
  C      -8.736965      3.188249     -3.887930
  C      -9.078785      2.273196     -2.889590
  C      -8.086803      1.694820     -2.099299
  C      -4.416426      1.087895     -1.976966
  C      -3.426935      0.514177     -1.180305
  C      -7.850828     -2.188012      2.275358
  C      -7.060134     -2.644806      3.502084
  C      -7.991053     -3.063627      4.658582
  C      -7.222239     -3.351837      5.947085
  C      -7.803465     -4.338961      6.923711
  C      -8.359012     -5.555892      6.501526
  C      -8.759671     -6.522497      7.419358
  C      -8.610751     -6.321100      8.803285
  C      -8.984533     -7.367528      9.777031
  C      -8.865308     -8.727993      9.447462
  C      -9.166206     -9.719264     10.378691
  C      -9.593924     -9.371250     11.661468
  C      -9.725713     -8.024033     12.001059
  C      -9.427927     -7.034374     11.068424
  C      -8.065026     -5.097952      9.224700
  C      -7.677421     -4.127754      8.303570
  C      -1.698305     -4.887514      6.741437
  C      -3.185743     -4.540063      6.834201
  C      -3.854039     -4.991233      8.154988
  C      -3.371934     -6.301232      8.801951
  C      -4.118276     -6.582724     10.080552
  C      -3.781069     -5.915179     11.266111
  C      -4.490827     -6.135239     12.443418
  C      -5.566046     -7.040643     12.481963
  C      -6.327228     -7.279045     13.727170
  C      -6.853019     -8.548486     14.019664
  C      -7.582471     -8.771782     15.185851
  C      -7.802538     -7.730355     16.088262
  C      -7.284293     -6.463357     15.812766
  C      -6.554936     -6.240836     14.645534
  C      -5.897830     -7.713180     11.295340
  C      -5.190459     -7.482106     10.117900
  H      -0.101183     -3.299970      2.775982
  H      -0.183151     -1.810299      1.816064
  H      -0.556166     -3.359292      1.048891
  H      -2.141746     -1.902135      3.235966
  H      -4.011984     -1.996920      1.534155
  H      -2.833719     -2.469992      0.307732
  H      -1.623384     -0.318000      0.579491
  H      -2.581314      0.065396      2.016732
  H      -5.119223      0.362786      1.758139
  H      -6.868790      1.390680      0.355939
  H      -5.359359      3.223348     -3.449404
  H      -7.117226      4.238816     -4.860103
  H      -9.513089      3.641957     -4.505695
  H     -10.124040      2.001779     -2.730373
  H      -8.363070      0.962571     -1.338477
  H      -4.214064      1.273750     -3.032978
  H      -2.456040      0.271552     -1.618564
  H      -8.588159     -2.937028      1.953571
  H      -7.179825     -1.965458      1.433641
  H      -8.405388     -1.271457      2.519250
  H      -6.457662     -1.790738      3.845567
  H      -8.588623     -3.933173      4.344572
  H      -8.714533     -2.249407      4.821672
  H      -6.964018     -2.413474      6.460164
  H      -6.252039     -3.796069      5.636022
  H      -8.488157     -5.756941      5.435379
  H      -9.211617     -7.447508      7.058162
  H      -8.496448     -9.011532      8.460760
  H      -9.052110    -10.768951     10.105533
  H      -9.816762    -10.145153     12.395809
  H     -10.054152     -7.742516     13.002205
  H      -9.548187     -5.986175     11.343508
  H      -7.909146     -4.916889     10.289221
  H      -7.238394     -3.193375      8.661462
  H      -1.260881     -4.457643      5.828673
  H      -1.156857     -4.481782      7.607994
  H      -1.529221     -5.972473      6.727683
  H      -3.269289     -3.445083      6.812924
  H      -3.683756     -4.187331      8.888736
  H      -4.945061     -5.025247      8.009867
  H      -2.295240     -6.223206      9.018679
  H      -3.487122     -7.154210      8.117762
  H      -2.935982     -5.221827     11.269985
  H      -4.187238     -5.622323     13.357204
  H      -6.675101     -9.373079     13.329412
  H      -7.975714     -9.767784     15.395323
  H      -8.371718     -7.905637     17.002291
  H      -7.454525     -5.640760     16.508204
  H      -6.174717     -5.241311     14.428661
  H      -6.742032     -8.402990     11.286159
  H      -5.484806     -8.008649      9.206690
  N      -4.079648     -2.180877      4.784144
  N      -3.888688     -0.993354      5.285475
  H      -2.978543     -0.796716      5.698193
  H      -4.376492     -0.214350      4.838075
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.666291549653
  N      -2.782128     -3.814399      2.818455
  C      -2.562774     -4.991290      1.979248
  C      -3.153521     -6.218037      2.645707
  N      -4.496975     -5.885630      3.168601
  C      -5.512354     -5.797161      2.096255
  C      -6.634758     -4.883524      2.545059
  N      -6.062736     -3.711485      3.205378
  Mo     -4.291296     -3.795280      4.096090
  N      -3.898844     -4.984606      5.622015
  C      -4.118954     -6.423588      5.529520
  C      -4.924495     -6.753229      4.285290
  H      -4.680134     -6.781933      6.407485
  H      -3.150172     -6.956681      5.533743
  H      -5.985945     -6.539358      4.471265
  H      -4.832519     -7.818848      4.013526
  H      -7.218660     -4.581620      1.660838
  H      -7.332970     -5.414433      3.217724
  H      -5.022247     -5.364073      1.214573
  H      -5.880932     -6.801412      1.828013
  H      -1.485101     -5.163555      1.830386
  H      -2.996972     -4.839553      0.972579
  H      -2.529370     -6.511698      3.499613
  H      -3.207740     -7.070955      1.948005
  C      -0.654732     -2.773469      1.969672
  C      -2.117899     -2.574438      2.360947
  C      -2.947910     -1.913836      1.247070
  C      -2.609800     -0.432581      1.008784
  C      -3.654188      0.237326      0.154168
  C      -4.902951      0.573758      0.695560
  C      -5.901360      1.142029     -0.089804
  C      -5.689521      1.398025     -1.457094
  C      -6.749418      2.002532     -2.293195
  C      -6.429205      2.902436     -3.327813
  C      -7.428796      3.473655     -4.114432
  C      -8.771080      3.156661     -3.885281
  C      -9.104574      2.263344     -2.861526
  C      -8.104752      1.693626     -2.074108
  C      -4.436937      1.063748     -1.996910
  C      -3.440317      0.494217     -1.205311
  C      -7.817991     -2.166332      2.299065
  C      -7.035199     -2.637679      3.525516
  C      -7.970952     -3.060509      4.676172
  C      -7.203744     -3.352881      5.963952
  C      -7.793991     -4.334185      6.941603
  C      -8.358036     -5.547518      6.521990
  C      -8.768789     -6.507669      7.442107
  C      -8.621626     -6.303353      8.825839
  C      -9.004072     -7.343953      9.802329
  C      -8.896645     -8.706446      9.476351
  C      -9.203806     -9.692998     10.411063
  C      -9.626227     -9.338136     11.694080
  C      -9.746613     -7.988769     12.030111
  C      -9.442770     -7.003883     11.093915
  C      -8.066703     -5.083808      9.244539
  C      -7.669316     -4.120257      8.321159
  C      -1.690703     -4.864287      6.758223
  C      -3.182367     -4.529918      6.837425
  C      -3.857321     -4.988380      8.153345
  C      -3.364630     -6.292351      8.805293
  C      -4.117719     -6.583808     10.078271
  C      -3.801787     -5.910563     11.266262
  C      -4.518126     -6.141811     12.437608
  C      -5.578756     -7.064188     12.467770
  C      -6.346414     -7.314234     13.706834
  C      -6.858599     -8.590384     13.994344
  C      -7.595028     -8.824472     15.154152
  C      -7.835605     -7.787334     16.055484
  C      -7.330712     -6.513838     15.785102
  C      -6.594714     -6.280526     14.624080
  C      -5.889073     -7.742590     11.278732
  C      -5.175418     -7.500219     10.107172
  H      -0.095409     -3.287009      2.764280
  H      -0.182063     -1.795455      1.806303
  H      -0.550268     -3.345546      1.037285
  H      -2.139631     -1.893878      3.225743
  H      -4.009478     -1.983989      1.534224
  H      -2.841756     -2.473097      0.302406
  H      -1.619704     -0.329289      0.541586
  H      -2.556300      0.075424      1.988095
  H      -5.091297      0.398857      1.758998
  H      -6.852634      1.421308      0.366220
  H      -5.386289      3.177761     -3.499686
  H      -7.158024      4.177164     -4.905718
  H      -9.553192      3.603205     -4.501141
  H     -10.149497      2.002020     -2.680293
  H      -8.375070      0.977838     -1.293293
  H      -4.248693      1.231588     -3.058740
  H      -2.478237      0.236530     -1.653842
  H      -8.559967     -2.907255      1.970201
  H      -7.143045     -1.944466      1.460446
  H      -8.365662     -1.247137      2.547234
  H      -6.430254     -1.790075      3.879255
  H      -8.564197     -3.930574      4.357059
  H      -8.697242     -2.249780      4.840292
  H      -6.945978     -2.414383      6.476713
  H      -6.235595     -3.801304      5.655997
  H      -8.484956     -5.751554      5.456128
  H      -9.226655     -7.429890      7.082262
  H      -8.531653     -8.996205      8.489836
  H      -9.098600    -10.744354     10.140331
  H      -9.853705    -10.108475     12.431265
  H     -10.069983     -7.701797     13.031586
  H      -9.553639     -5.954124     11.367078
  H      -7.910310     -4.901028     10.308578
  H      -7.223567     -3.188848      8.677134
  H      -1.248413     -4.425508      5.851788
  H      -1.161915     -4.458040      7.632672
  H      -1.511695     -5.948021      6.739834
  H      -3.274525     -3.435605      6.816605
  H      -3.704290     -4.181829      8.888144
  H      -4.946118     -5.037336      7.997701
  H      -2.291248     -6.201714      9.030199
  H      -3.466349     -7.146615      8.120639
  H      -2.968614     -5.203405     11.276807
  H      -4.230857     -5.623685     13.353431
  H      -6.665302     -9.411660     13.304918
  H      -7.978158     -9.825355     15.359367
  H      -8.410342     -7.970990     16.964371
  H      -7.516434     -5.694727     16.479903
  H      -6.225317     -5.276096     14.411256
  H      -6.721606     -8.446053     11.262420
  H      -5.453288     -8.031211      9.193704
  N      -4.047448     -2.183128      4.777510
  N      -3.849995     -0.992243      5.277701
  H      -2.913589     -0.804015      5.638155
  H      -4.288530     -0.218359      4.773195
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.666859636131
  N      -2.757232     -3.844427      2.760941
  C      -2.528524     -5.016624      1.920404
  C      -3.100615     -6.248410      2.594369
  N      -4.438312     -5.925627      3.136241
  C      -5.467700     -5.839204      2.077196
  C      -6.593046     -4.939263      2.544892
  N      -6.023315     -3.770523      3.209351
  Mo     -4.240984     -3.850704      4.057322
  N      -3.849868     -5.012992      5.591452
  C      -4.037504     -6.455548      5.497603
  C      -4.845381     -6.798142      4.257905
  H      -4.586146     -6.832273      6.375774
  H      -3.058082     -6.969549      5.492105
  H      -5.908354     -6.600690      4.455061
  H      -4.740003     -7.863173      3.989702
  H      -7.190009     -4.639567      1.669480
  H      -7.277678     -5.484236      3.220704
  H      -4.993377     -5.394109      1.192629
  H      -5.833347     -6.843516      1.804026
  H      -1.450627     -5.179773      1.761739
  H      -2.972949     -4.873320      0.916667
  H      -2.459800     -6.536625      3.438243
  H      -3.154456     -7.101428      1.896751
  C      -0.640589     -2.781715      1.908956
  C      -2.103165     -2.598067      2.311976
  C      -2.944572     -1.928063      1.211730
  C      -2.602633     -0.447885      0.979769
  C      -3.660895      0.233973      0.152387
  C      -4.899466      0.567164      0.720556
  C      -5.910604      1.147935     -0.038783
  C      -5.720148      1.424663     -1.404406
  C      -6.790733      2.047549     -2.211677
  C      -6.486550      2.982896     -3.210980
  C      -7.496872      3.574805     -3.967265
  C      -8.833744      3.241522     -3.744255
  C      -9.150877      2.311257     -2.757036
  C      -8.140626      1.722589     -1.997848
  C      -4.477386      1.095122     -1.970773
  C      -3.469816      0.508143     -1.206637
  C      -7.773194     -2.215410      2.303111
  C      -6.995524     -2.698217      3.529664
  C      -7.933501     -3.135124      4.674246
  C      -7.160865     -3.425443      5.960358
  C      -7.757368     -4.398304      6.943823
  C      -8.325888     -5.613908      6.533367
  C      -8.752730     -6.560308      7.461334
  C      -8.617038     -6.339520      8.844221
  C      -9.024520     -7.360630      9.830188
  C      -8.939329     -8.729602      9.523976
  C      -9.275955     -9.697671     10.466950
  C      -9.705835     -9.317442     11.738883
  C      -9.803034     -7.961347     12.055671
  C      -9.470272     -6.995066     11.111144
  C      -8.053692     -5.118816      9.253763
  C      -7.640713     -4.169672      8.322395
  C      -1.663896     -4.846129      6.768897
  C      -3.162998     -4.535056      6.813755
  C      -3.856858     -4.985603      8.123211
  C      -3.357556     -6.271732      8.805160
  C      -4.127340     -6.547933     10.071758
  C      -3.839175     -5.847584     11.250831
  C      -4.571403     -6.065879     12.414731
  C      -5.620819     -7.001493     12.446760
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  C      -6.894413     -8.516330     13.990474
  C      -7.640616     -8.738451     15.146663
  C      -7.911100     -7.687441     16.021581
  C      -7.425983     -6.412385     15.728021
  C      -6.679808     -6.191196     14.570828
  C      -5.904645     -7.706193     11.266184
  C      -5.175057     -7.476754     10.101540
  H      -0.075270     -3.304659      2.692522
  H      -0.174481     -1.798607      1.758959
  H      -0.538374     -3.339782      0.968484
  H      -2.122383     -1.923232      3.180614
  H      -4.001625     -1.997875      1.513072
  H      -2.849822     -2.481050      0.263396
  H      -1.622485     -0.348712      0.491009
  H      -2.526150      0.052020      1.960915
  H      -5.069589      0.377752      1.784017
  H      -6.853138      1.423503      0.437709
  H      -5.448143      3.271100     -3.377188
  H      -7.238851      4.306934     -4.729520
  H      -9.623927      3.704030     -4.336621
  H     -10.191309      2.037136     -2.580818
  H      -8.398570      0.979710     -1.245226
  H      -4.305929      1.280257     -3.031890
  H      -2.515750      0.254909     -1.675573
  H      -8.516040     -2.951825      1.965668
  H      -7.094777     -1.991782      1.467543
  H      -8.318300     -1.295418      2.557136
  H      -6.396902     -1.852831      3.898514
  H      -8.510235     -4.014118      4.348422
  H      -8.673113     -2.336420      4.841124
  H      -6.913464     -2.482526      6.471298
  H      -6.192304     -3.872247      5.655576
  H      -8.443609     -5.831275      5.468580
  H      -9.215290     -7.483458      7.106984
  H      -8.570511     -9.040542      8.546391
  H      -9.188858    -10.754438     10.210791
  H      -9.957185    -10.073313     12.482228
  H     -10.131152     -7.654412     13.048386
  H      -9.564488     -5.939894     11.369557
  H      -7.904057     -4.923661     10.316994
  H      -7.191410     -3.236505      8.671581
  H      -1.211092     -4.406686      5.868911
  H      -1.160932     -4.425187      7.650112
  H      -1.466969     -5.926047      6.760015
  H      -3.268387     -3.443440      6.779730
  H      -3.733267     -4.165594      8.847542
  H      -4.941315     -5.058490      7.945433
  H      -2.288896     -6.164332      9.043538
  H      -3.444881     -7.138637      8.134959
  H      -3.015647     -5.128729     11.260485
  H      -4.304731     -5.526371     13.324318
  H      -6.678061     -9.348227     13.322185
  H      -8.008594     -9.740145     15.369889
  H      -8.493549     -7.861689     16.927509
  H      -7.633595     -5.582878     16.402891
  H      -6.325163     -5.186138     14.340571
  H      -6.728864     -8.420093     11.249813
  H      -5.432703     -8.027019      9.193581
  N      -4.003500     -2.234801      4.719328
  N      -3.821011     -1.036712      5.228420
  H      -2.880152     -0.842119      5.584600
  H      -4.247262     -0.268205      4.709957
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.667163016484
  N      -2.720877     -3.820836      2.748750
  C      -2.498381     -4.991318      1.903046
  C      -3.070970     -6.223765      2.577674
  N      -4.402233     -5.894531      3.133980
  C      -5.440829     -5.789707      2.084097
  C      -6.558553     -4.891138      2.576104
  N      -5.976082     -3.733636      3.250705
  Mo     -4.185046     -3.839037      4.064320
  N      -3.800618     -5.006214      5.595132
  C      -3.988872     -6.448918      5.488828
  C      -4.807561     -6.775868      4.251488
  H      -4.532129     -6.836285      6.365819
  H      -3.011006     -6.965456      5.468914
  H      -5.867833     -6.574775      4.459384
  H      -4.710028     -7.839512      3.973716
  H      -7.164571     -4.579425      1.710562
  H      -7.237393     -5.444090      3.251609
  H      -4.972541     -5.333818      1.201643
  H      -5.814265     -6.787876      1.799526
  H      -1.422456     -5.158140      1.735341
  H      -2.949282     -4.845532      0.902423
  H      -2.422832     -6.519320      3.413826
  H      -3.135737     -7.073385      1.876839
  C      -0.618622     -2.755257      1.864930
  C      -2.075147     -2.573646      2.290552
  C      -2.935341     -1.910946      1.199486
  C      -2.583464     -0.438600      0.928345
  C      -3.658445      0.234489      0.114449
  C      -4.869970      0.610075      0.712587
  C      -5.898431      1.179222     -0.033307
  C      -5.755243      1.395465     -1.416432
  C      -6.847714      1.996401     -2.212215
  C      -6.567236      2.869883     -3.282264
  C      -7.597887      3.436187     -4.032302
  C      -8.932170      3.140302     -3.729750
  C      -9.225974      2.273146     -2.669636
  C      -8.194833      1.708213     -1.919145
  C      -4.540158      1.022701     -2.013518
  C      -3.512773      0.453152     -1.261077
  C      -7.712933     -2.148915      2.368717
  C      -6.937111     -2.655891      3.585612
  C      -7.875018     -3.101100      4.728660
  C      -7.099210     -3.417749      6.006001
  C      -7.709334     -4.390566      6.981329
  C      -8.305271     -5.588489      6.562380
  C      -8.755814     -6.530352      7.483945
  C      -8.615257     -6.323960      8.868342
  C      -9.052804     -7.337256      9.848480
  C      -9.017282     -8.704853      9.531523
  C      -9.386083     -9.665292     10.468845
  C      -9.797497     -9.278814     11.746487
  C      -9.843530     -7.924084     12.074513
  C      -9.480320     -6.965301     11.135161
  C      -8.020331     -5.123104      9.286084
  C      -7.586232     -4.177126      8.361192
  C      -1.621380     -4.851392      6.791706
  C      -3.121144     -4.537347      6.826137
  C      -3.827156     -4.995719      8.127626
  C      -3.332625     -6.284634      8.810697
  C      -4.120244     -6.568284     10.065028
  C      -3.854049     -5.869674     11.250768
  C      -4.605033     -6.093223     12.401585
  C      -5.651185     -7.033064     12.413836
  C      -6.451354     -7.275411     13.633528
  C      -6.936428     -8.557840     13.939569
  C      -7.700799     -8.784954     15.082641
  C      -7.998536     -7.733890     15.947899
  C      -7.521749     -6.453852     15.658173
  C      -6.756347     -6.227845     14.514851
  C      -5.912714     -7.736542     11.226803
  C      -5.165000     -7.501079     10.074904
  H      -0.042398     -3.279111      2.640205
  H      -0.155999     -1.770760      1.710023
  H      -0.529441     -3.313228      0.922519
  H      -2.082186     -1.894269      3.155767
  H      -3.984742     -1.964243      1.529103
  H      -2.868183     -2.482700      0.258781
  H      -1.617751     -0.362490      0.408279
  H      -2.473179      0.082540      1.895853
  H      -5.004805      0.463122      1.788733
  H      -6.819132      1.487584      0.464876
  H      -5.529883      3.127524     -3.512606
  H      -7.357805      4.118537     -4.853044
  H      -9.738431      3.582880     -4.316792
  H     -10.264602      2.029027     -2.430646
  H      -8.435259      1.013292     -1.108510
  H      -4.406238      1.161289     -3.087935
  H      -2.581282      0.165042     -1.753580
  H      -8.465668     -2.872121      2.024689
  H      -7.034587     -1.923467      1.533503
  H      -8.244821     -1.225792      2.636554
  H      -6.331547     -1.820794      3.965604
  H      -8.456536     -3.972522      4.392703
  H      -8.608475     -2.302013      4.910623
  H      -6.842910     -2.483660      6.527863
  H      -6.137016     -3.868991      5.694357
  H      -8.429375     -5.793701      5.496113
  H      -9.241899     -7.436900      7.122754
  H      -8.663923     -9.022214      8.549345
  H      -9.338916    -10.721128     10.203765
  H     -10.074208    -10.028954     12.485164
  H     -10.156612     -7.612220     13.071648
  H      -9.535779     -5.910550     11.402432
  H      -7.865182     -4.940324     10.350476
  H      -7.114891     -3.258566      8.716784
  H      -1.162011     -4.403393      5.898694
  H      -1.125205     -4.438287      7.681853
  H      -1.424945     -5.932348      6.773582
  H      -3.223128     -3.444549      6.800051
  H      -3.715035     -4.177206      8.856654
  H      -4.909829     -5.072592      7.936046
  H      -2.267526     -6.175673      9.065236
  H      -3.411082     -7.148609      8.134660
  H      -3.033774     -5.147209     11.275993
  H      -4.355660     -5.554267     13.316798
  H      -6.699912     -9.389525     13.278364
  H      -8.062656     -9.790240     15.302840
  H      -8.595834     -7.911964     16.843068
  H      -7.750815     -5.624519     16.325336
  H      -6.408504     -5.219252     14.287100
  H      -6.734611     -8.452880     11.194242
  H      -5.406362     -8.048887      9.160597
  N      -3.938211     -2.230018      4.743676
  N      -3.762386     -1.036067      5.273487
  H      -2.830356     -0.842001      5.652493
  H      -4.200300     -0.257241      4.780498
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.667445141240
  N      -2.712521     -3.792708      2.753413
  C      -2.497974     -4.967241      1.908701
  C      -3.082788     -6.194280      2.586008
  N      -4.410846     -5.850247      3.144100
  C      -5.448729     -5.726984      2.094489
  C      -6.558669     -4.826074      2.600592
  N      -5.963516     -3.677931      3.282475
  Mo     -4.168530     -3.810669      4.079476
  N      -3.800183     -4.989610      5.609612
  C      -4.003279     -6.430913      5.492147
  C      -4.830180     -6.735609      4.254923
  H      -4.547958     -6.820477      6.367262
  H      -3.032174     -6.959032      5.463076
  H      -5.886887     -6.519797      4.465496
  H      -4.749282     -7.798202      3.967113
  H      -7.167264     -4.502828      1.740769
  H      -7.238146     -5.380855      3.273613
  H      -4.976694     -5.265399      1.217395
  H      -5.829205     -6.719223      1.799593
  H      -1.423806     -5.143717      1.741782
  H      -2.946268     -4.820006      0.907235
  H      -2.437414     -6.496310      3.422006
  H      -3.159014     -7.044067      1.886619
  C      -0.610547     -2.736373      1.853289
  C      -2.065660     -2.548900      2.286358
  C      -2.932207     -1.892316      1.194918
  C      -2.585064     -0.421765      0.911597
  C      -3.660832      0.238201      0.086345
  C      -4.881687      0.606322      0.672922
  C      -5.912223      1.156635     -0.085695
  C      -5.760842      1.363016     -1.469304
  C      -6.855025      1.943666     -2.279402
  C      -6.580346      2.819062     -3.347344
  C      -7.612188      3.364714     -4.112017
  C      -8.941303      3.044953     -3.827242
  C      -9.229227      2.175682     -2.769378
  C      -8.197270      1.632183     -2.003364
  C      -4.535977      0.999430     -2.054259
  C      -3.507538      0.446547     -1.289845
  C      -7.684753     -2.071371      2.410377
  C      -6.914977     -2.593475      3.624155
  C      -7.857480     -3.038642      4.764743
  C      -7.086600     -3.374682      6.041801
  C      -7.713268     -4.339472      7.014138
  C      -8.316315     -5.533152      6.593825
  C      -8.778060     -6.470907      7.514096
  C      -8.645647     -6.262392      8.898722
  C      -9.081940     -7.280189      9.878470
  C      -9.032764     -8.650483      9.564025
  C      -9.386859     -9.617907     10.506852
  C      -9.797823     -9.235872     11.787283
  C      -9.859172     -7.878275     12.112146
  C      -9.510645     -6.912431     11.167445
  C      -8.048294     -5.062184      9.317875
  C      -7.600860     -4.121782      8.394116
  C      -1.616921     -4.867508      6.803262
  C      -3.114459     -4.541303      6.845926
  C      -3.820173     -5.015023      8.142489
  C      -3.320631     -6.309129      8.813518
  C      -4.111100     -6.610274     10.062981
  C      -3.856533     -5.919411     11.256498
  C      -4.610329     -6.159686     12.402879
  C      -5.646787     -7.109676     12.402563
  C      -6.448507     -7.370392     13.617896
  C      -6.915012     -8.662261     13.912293
  C      -7.679250     -8.907617     15.051910
  C      -7.996101     -7.865395     15.924738
  C      -7.539391     -6.575662     15.645463
  C      -6.773623     -6.331514     14.505752
  C      -5.895731     -7.806154     11.208357
  C      -5.146082     -7.553338     10.060910
  H      -0.032310     -3.261992      2.627417
  H      -0.146157     -1.753214      1.695450
  H      -0.526743     -3.295927      0.910155
  H      -2.067183     -1.865424      3.148931
  H      -3.980639     -1.943571      1.530067
  H      -2.869088     -2.470701      0.257728
  H      -1.617399     -0.346980      0.393939
  H      -2.479775      0.108947      1.874571
  H      -5.023042      0.466647      1.749307
  H      -6.840860      1.458784      0.402672
  H      -5.547275      3.094653     -3.563956
  H      -7.376951      4.049607     -4.930454
  H      -9.748427      3.470937     -4.426374
  H     -10.263683      1.912531     -2.544938
  H      -8.432378      0.934820     -1.195020
  H      -4.395850      1.130625     -3.129010
  H      -2.569032      0.163338     -1.773499
  H      -8.445796     -2.783265      2.061598
  H      -7.003175     -1.848035      1.577121
  H      -8.205532     -1.144093      2.683738
  H      -6.302039     -1.766311      4.009251
  H      -8.446604     -3.901557      4.421461
  H      -8.582750     -2.234200      4.953463
  H      -6.819081     -2.446280      6.568441
  H      -6.128269     -3.835413      5.730669
  H      -8.433913     -5.740475      5.527381
  H      -9.264048     -7.377384      7.150772
  H      -8.675605     -8.965404      8.581240
  H      -9.326456    -10.676296     10.244369
  H     -10.061539     -9.991995     12.531106
  H     -10.171613     -7.569261     13.111670
  H      -9.575752     -5.855991     11.433961
  H      -7.896339     -4.879226     10.382302
  H      -7.123700     -3.206336      8.750457
  H      -1.158097     -4.410275      5.914271
  H      -1.115267     -4.469085      7.698676
  H      -1.427302     -5.950555      6.770469
  H      -3.208869     -3.446423      6.835659
  H      -3.713014     -4.202569      8.880301
  H      -4.902131     -5.093805      7.948226
  H      -2.256990     -6.197413      9.073894
  H      -3.391154     -7.166206      8.127049
  H      -3.042989     -5.190333     11.291878
  H      -4.370413     -5.626298     13.324509
  H      -6.664208     -9.486771     13.244319
  H      -8.026158     -9.920149     15.263892
  H      -8.593211     -8.057862     16.817508
  H      -7.784391     -5.753143     16.318090
  H      -6.440816     -5.315909     14.285980
  H      -6.709946     -8.530070     11.166590
  H      -5.377762     -8.095737      9.140502
  N      -3.914133     -2.205559      4.783176
  N      -3.737587     -1.018126      5.326971
  H      -2.803250     -0.830694      5.695414
  H      -4.163033     -0.231904      4.827790
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.667712609970
  N      -2.661096     -3.815397      2.726896
  C      -2.451071     -4.998735      1.889236
  C      -3.032438     -6.220239      2.582358
  N      -4.359664     -5.869735      3.145193
  C      -5.402939     -5.752417      2.096530
  C      -6.512657     -4.851063      2.603297
  N      -5.913591     -3.696253      3.274227
  Mo     -4.110662     -3.830916      4.063802
  N      -3.743749     -5.000318      5.605404
  C      -3.947925     -6.444078      5.495475
  C      -4.778314     -6.752914      4.261153
  H      -4.490989     -6.829223      6.373753
  H      -2.977177     -6.973144      5.467315
  H      -5.834103     -6.534323      4.472523
  H      -4.699645     -7.815551      3.974932
  H      -7.126971     -4.534731      1.745793
  H      -7.187702     -5.402004      3.283440
  H      -4.933429     -5.294435      1.216453
  H      -5.781781     -6.747224      1.807969
  H      -1.377300     -5.176794      1.719582
  H      -2.903499     -4.860400      0.888468
  H      -2.383534     -6.513311      3.418402
  H      -3.114493     -7.077635      1.893173
  C      -0.580619     -2.760173      1.775071
  C      -2.023960     -2.571763      2.241925
  C      -2.917878     -1.917226      1.172818
  C      -2.579795     -0.447122      0.880385
  C      -3.678207      0.211203      0.085394
  C      -4.882037      0.577281      0.706000
  C      -5.930731      1.132199     -0.021713
  C      -5.815564      1.344973     -1.407315
  C      -6.927392      1.936762     -2.182565
  C      -6.674809      2.819752     -3.247271
  C      -7.723886      3.380218     -3.974771
  C      -9.048561      3.068089     -3.655064
  C      -9.314510      2.190822     -2.600559
  C      -8.265237      1.632369     -1.871667
  C      -4.608550      0.981445     -2.026996
  C      -3.561696      0.423920     -1.293460
  C      -7.643073     -2.095092      2.406267
  C      -6.864914     -2.610003      3.617935
  C      -7.799969     -3.048577      4.767303
  C      -7.024757     -3.390928      6.042362
  C      -7.656712     -4.355579      7.011187
  C      -8.264127     -5.545483      6.583478
  C      -8.739919     -6.482433      7.497651
  C      -8.617650     -6.277261      8.883712
  C      -9.081173     -7.288901      9.856636
  C      -9.056886     -8.658858      9.538808
  C      -9.448811     -9.618896     10.471154
  C      -9.872935     -9.229882     11.744014
  C      -9.908234     -7.872660     12.072519
  C      -9.521681     -6.914170     11.138626
  C      -8.012602     -5.082327      9.310795
  C      -7.551224     -4.142026      8.392720
  C      -1.569557     -4.879846      6.815856
  C      -3.064870     -4.546621      6.843203
  C      -3.787727     -5.004613      8.134612
  C      -3.300292     -6.290643      8.826661
  C      -4.114193     -6.578572     10.063209
  C      -3.880230     -5.875730     11.253501
  C      -4.655012     -6.103672     12.388062
  C      -5.693066     -7.052218     12.377935
  C      -6.515561     -7.302006     13.581044
  C      -6.978640     -8.593788     13.883597
  C      -7.761813     -8.830111     15.011846
  C      -8.101219     -7.778385     15.864461
  C      -7.648520     -6.488175     15.576440
  C      -6.863728     -6.253230     14.448018
  C      -5.922822     -7.758957     11.186664
  C      -5.151207     -7.519704     10.051405
  H       0.014101     -3.289335      2.533241
  H      -0.117870     -1.777364      1.610580
  H      -0.520166     -3.316467      0.828811
  H      -2.005307     -1.887981      3.104271
  H      -3.956850     -1.969010      1.534586
  H      -2.879162     -2.496246      0.235147
  H      -1.626069     -0.369110      0.338061
  H      -2.449874      0.083322      1.839949
  H      -4.994582      0.434766      1.784852
  H      -6.844553      1.435212      0.492666
  H      -5.644790      3.090250     -3.489333
  H      -7.506079      4.072057     -4.790202
  H      -9.869145      3.506633     -4.224482
  H     -10.345750      1.933968     -2.348787
  H      -8.483259      0.930226     -1.064401
  H      -4.496484      1.119072     -3.103835
  H      -2.636583      0.143205     -1.802930
  H      -8.407657     -2.807429      2.066288
  H      -6.966485     -1.877000      1.567659
  H      -8.160795     -1.164671      2.677855
  H      -6.249078     -1.780019      3.992900
  H      -8.396564     -3.908836      4.428280
  H      -8.519053     -2.238073      4.960602
  H      -6.750091     -2.465642      6.572232
  H      -6.068416     -3.853980      5.727018
  H      -8.377008     -5.748764      5.515290
  H      -9.231498     -7.384305      7.128034
  H      -8.692566     -8.979491      8.560970
  H      -9.409109    -10.677349     10.206028
  H     -10.167478     -9.980063     12.479011
  H     -10.231299     -7.558189     13.066126
  H      -9.570144     -5.857058     11.405977
  H      -7.869543     -4.901710     10.377282
  H      -7.070746     -3.229455      8.754785
  H      -1.101767     -4.439485      5.924123
  H      -1.072126     -4.470795      7.706560
  H      -1.385798     -5.962213      6.801700
  H      -3.153623     -3.452642      6.822594
  H      -3.690079     -4.184697      8.863810
  H      -4.867118     -5.084362      7.927831
  H      -2.241685     -6.175344      9.104803
  H      -3.357142     -7.153820      8.147547
  H      -3.065336     -5.148125     11.296667
  H      -4.431270     -5.561694     13.308361
  H      -6.710736     -9.424913     13.230355
  H      -8.105937     -9.842835     15.230893
  H      -8.712841     -7.963750     16.748687
  H      -7.911578     -5.658218     16.233440
  H      -6.532734     -5.237781     14.220803
  H      -6.738973     -8.480528     11.137737
  H      -5.366776     -8.071224      9.132837
  N      -3.866564     -2.223792      4.761980
  N      -3.695875     -1.037806      5.305311
  H      -2.757229     -0.840090      5.652367
  H      -4.128647     -0.255613      4.803921
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.667890013839
  N      -2.615978     -3.818125      2.707205
  C      -2.427003     -5.008802      1.873369
  C      -3.014658     -6.219237      2.580238
  N      -4.332906     -5.850406      3.155948
  C      -5.385960     -5.723242      2.115443
  C      -6.481382     -4.811018      2.633682
  N      -5.862413     -3.659916      3.294437
  Mo     -4.050822     -3.817778      4.063694
  N      -3.693702     -4.987733      5.611523
  C      -3.908583     -6.431089      5.502417
  C      -4.751914     -6.731631      4.274765
  H      -4.447791     -6.811498      6.385257
  H      -2.941871     -6.967169      5.468029
  H      -5.803324     -6.501540      4.493577
  H      -4.686760     -7.793734      3.984095
  H      -7.103678     -4.489378      1.783778
  H      -7.154041     -5.352879      3.322846
  H      -4.919710     -5.270094      1.231408
  H      -5.774866     -6.715102      1.831627
  H      -1.356540     -5.199057      1.696018
  H      -2.886135     -4.870769      0.875758
  H      -2.361233     -6.514119      3.411927
  H      -3.115939     -7.080562      1.898678
  C      -0.553819     -2.774481      1.702383
  C      -1.984118     -2.578293      2.203147
  C      -2.902662     -1.925408      1.155127
  C      -2.572340     -0.457219      0.846776
  C      -3.688024      0.192404      0.068953
  C      -4.882592      0.554824      0.709386
  C      -5.949221      1.095471     -0.002922
  C      -5.861848      1.298055     -1.392114
  C      -6.994596      1.871220     -2.151528
  C      -6.772495      2.748346     -3.227360
  C      -7.841395      3.289726     -3.940813
  C      -9.155579      2.963636     -3.596068
  C      -9.391336      2.092031     -2.530391
  C      -8.322399      1.552974     -1.815186
  C      -4.662932      0.940666     -2.031125
  C      -3.598393      0.396618     -1.313192
  C      -7.581941     -2.040885      2.443221
  C      -6.797418     -2.561887      3.647502
  C      -7.724565     -2.985260      4.807292
  C      -6.945358     -3.346674      6.074785
  C      -7.590032     -4.306505      7.039859
  C      -8.216222     -5.483656      6.604403
  C      -8.709446     -6.418131      7.512050
  C      -8.585300     -6.224597      8.899187
  C      -9.075580     -7.230871      9.864505
  C      -9.090729     -8.597674      9.534922
  C      -9.515906     -9.552069     10.457393
  C      -9.934335     -9.160578     11.731736
  C      -9.929722     -7.806488     12.072037
  C      -9.509741     -6.853566     11.148292
  C      -7.958252     -5.044357      9.334122
  C      -7.480324     -4.105127      8.422482
  C      -1.532793     -4.884693      6.846118
  C      -3.024358     -4.538666      6.856234
  C      -3.768990     -4.993262      8.136566
  C      -3.292259     -6.277882      8.837789
  C      -4.133041     -6.575340     10.053949
  C      -3.935157     -5.870341     11.249523
  C      -4.729292     -6.112399     12.368078
  C      -5.750093     -7.078727     12.336284
  C      -6.586422     -7.349555     13.525865
  C      -7.009387     -8.653697     13.827311
  C      -7.800905     -8.911141     14.945728
  C      -8.189495     -7.868269     15.788519
  C      -7.778151     -6.565538     15.500563
  C      -6.983811     -6.309523     14.382653
  C      -5.946177     -7.785126     11.138799
  C      -5.156131     -7.531015     10.019048
  H       0.056153     -3.306583      2.445827
  H      -0.089611     -1.794163      1.526702
  H      -0.519216     -3.330885      0.755207
  H      -1.942982     -1.893836      3.064596
  H      -3.932766     -1.973938      1.542370
  H      -2.889298     -2.508711      0.219674
  H      -1.629187     -0.379408      0.286084
  H      -2.424480      0.079968      1.799963
  H      -4.974474      0.419241      1.791016
  H      -6.856169      1.394705      0.525675
  H      -5.750620      3.029178     -3.489167
  H      -7.647269      3.977548     -4.765212
  H      -9.991570      3.387019     -4.154947
  H     -10.414237      1.824057     -2.259485
  H      -8.516632      0.854317     -0.999499
  H      -4.572242      1.070437     -3.110953
  H      -2.680955      0.118464     -1.837775
  H      -8.360321     -2.742835      2.114009
  H      -6.911896     -1.833889      1.597060
  H      -8.083415     -1.102104      2.716779
  H      -6.165978     -1.738660      4.010945
  H      -8.341517     -3.833341      4.474022
  H      -8.425379     -2.161042      5.009903
  H      -6.648814     -2.430055      6.608207
  H      -5.999668     -3.823491      5.751280
  H      -8.332088     -5.677511      5.534822
  H      -9.217371     -7.308025      7.136477
  H      -8.732296     -8.920961      8.555548
  H      -9.507499    -10.608336     10.183194
  H     -10.254899     -9.906611     12.458999
  H     -10.247335     -7.490157     13.067133
  H      -9.528951     -5.798127     11.423850
  H      -7.814148     -4.873157     10.401891
  H      -6.984512     -3.203336      8.790352
  H      -1.050515     -4.452532      5.957861
  H      -1.040836     -4.476554      7.740017
  H      -1.359364     -5.968418      6.839428
  H      -3.104522     -3.444417      6.834329
  H      -3.685098     -4.172248      8.866193
  H      -4.844713     -5.073587      7.912207
  H      -2.241119     -6.157021      9.141243
  H      -3.325386     -7.139422      8.154789
  H      -3.131499     -5.131734     11.310932
  H      -4.532627     -5.569891     13.294479
  H      -6.702447     -9.477086     13.181474
  H      -8.112417     -9.933103     15.165290
  H      -8.807283     -8.070171     16.665497
  H      -8.080246     -5.742371     16.149934
  H      -6.683067     -5.285538     14.155659
  H      -6.750016     -8.519106     11.073545
  H      -5.342935     -8.085230      9.095707
  N      -3.782367     -2.214594      4.754498
  N      -3.606480     -1.032658      5.304246
  H      -2.667212     -0.830403      5.652729
  H      -4.070988     -0.247891      4.841913
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668018811397
  N      -2.580442     -3.826039      2.688141
  C      -2.405770     -5.015868      1.852127
  C      -2.992538     -6.223044      2.563947
  N      -4.302873     -5.847954      3.153166
  C      -5.364282     -5.711235      2.122279
  C      -6.450117     -4.796305      2.655082
  N      -5.819008     -3.650583      3.312467
  Mo     -4.000005     -3.823197      4.060596
  N      -3.645785     -4.998565      5.607146
  C      -3.862707     -6.440626      5.492179
  C      -4.716466     -6.732948      4.270525
  H      -4.394191     -6.824342      6.378051
  H      -2.896403     -6.976963      5.447477
  H      -5.765082     -6.499702      4.498391
  H      -4.657539     -7.793239      3.971844
  H      -7.079764     -4.466865      1.813172
  H      -7.119018     -5.336954      3.349323
  H      -4.903358     -5.255628      1.236526
  H      -5.758108     -6.701191      1.837822
  H      -1.337182     -5.210594      1.665804
  H      -2.872139     -4.874125      0.858458
  H      -2.333255     -6.521481      3.389768
  H      -3.106198     -7.084062      1.883929
  C      -0.538628     -2.781771      1.646945
  C      -1.957762     -2.585444      2.176546
  C      -2.897020     -1.929287      1.150218
  C      -2.568931     -0.463494      0.829994
  C      -3.698978      0.185278      0.072931
  C      -4.878218      0.554262      0.736799
  C      -5.960088      1.088967      0.043900
  C      -5.904360      1.278351     -1.348781
  C      -7.055556      1.840612     -2.088093
  C      -6.860569      2.703086     -3.181424
  C      -7.947054      3.232037     -3.877195
  C      -9.252085      2.908109     -3.496792
  C      -9.461058      2.051373     -2.413110
  C      -8.374530      1.524594     -1.715787
  C      -4.719681      0.916565     -2.010980
  C      -3.639536      0.379227     -1.312276
  C      -7.532465     -2.019296      2.479145
  C      -6.741860     -2.547027      3.676275
  C      -7.663241     -2.965169      4.840263
  C      -6.882698     -3.343819      6.101208
  C      -7.540921     -4.305355      7.055620
  C      -8.168663     -5.476899      6.604478
  C      -8.681572     -6.413185      7.498927
  C      -8.578399     -6.226777      8.888896
  C      -9.096381     -7.233757      9.839109
  C      -9.116556     -8.600137      9.503174
  C      -9.570110     -9.555937     10.411022
  C     -10.013336     -9.166321     11.676419
  C     -10.004067     -7.812720     12.022840
  C      -9.554528     -6.858413     11.114158
  C      -7.948863     -5.052622      9.339997
  C      -7.449240     -4.112156      8.441114
  C      -1.490936     -4.916467      6.852008
  C      -2.978733     -4.554477      6.854792
  C      -3.734056     -5.000010      8.131826
  C      -3.266537     -6.282401      8.843301
  C      -4.120372     -6.572919     10.051751
  C      -3.940410     -5.854324     11.242173
  C      -4.749899     -6.085380     12.351407
  C      -5.768169     -7.054408     12.315109
  C      -6.625739     -7.308099     13.492311
  C      -7.050630     -8.610040     13.806901
  C      -7.868726     -8.851334     14.908518
  C      -8.282848     -7.794156     15.719782
  C      -7.868760     -6.493346     15.419011
  C      -7.047231     -6.253625     14.318534
  C      -5.946105     -7.774892     11.123406
  C      -5.140527     -7.531849     10.012647
  H       0.086242     -3.315522      2.376247
  H      -0.076885     -1.802108      1.463633
  H      -0.524301     -3.335947      0.698266
  H      -1.898968     -1.905983      3.040685
  H      -3.918530     -1.972983      1.560676
  H      -2.908757     -2.514300      0.216170
  H      -1.637228     -0.389308      0.250070
  H      -2.399431      0.077144      1.777550
  H      -4.946148      0.428265      1.821299
  H      -6.854935      1.392849      0.589867
  H      -5.845689      2.981942     -3.471441
  H      -7.773791      3.908369     -4.716132
  H     -10.101794      3.321658     -4.042054
  H     -10.476721      1.785094     -2.114386
  H      -8.548078      0.836673     -0.886035
  H      -4.653144      1.036386     -3.093671
  H      -2.734307      0.096287     -1.854787
  H      -8.319546     -2.714636      2.155437
  H      -6.867861     -1.815904      1.627911
  H      -8.024445     -1.076770      2.757400
  H      -6.099791     -1.729454      4.034216
  H      -8.294615     -3.803032      4.507508
  H      -8.351899     -2.133236      5.052343
  H      -6.573016     -2.436154      6.641874
  H      -5.943120     -3.828704      5.771894
  H      -8.270825     -5.664418      5.532267
  H      -9.190788     -7.297585      7.110604
  H      -8.738793     -8.922741      8.531644
  H      -9.564712    -10.612038     10.132378
  H     -10.355855     -9.913724     12.392742
  H     -10.339642     -7.497911     13.011629
  H      -9.569413     -5.803560     11.394539
  H      -7.820935     -4.886894     10.410873
  H      -6.953821     -3.214580      8.821295
  H      -0.999613     -4.491394      5.965449
  H      -0.998089     -4.511941      7.747670
  H      -1.329276     -6.002622      6.848932
  H      -3.048784     -3.459388      6.830566
  H      -3.654025     -4.175740      8.858419
  H      -4.808618     -5.076784      7.900316
  H      -2.217620     -6.161574      9.157492
  H      -3.291455     -7.147082      8.163550
  H      -3.140628     -5.111500     11.305992
  H      -4.570184     -5.530010     13.273543
  H      -6.725356     -9.443472     13.183702
  H      -8.182349     -9.871638     15.138511
  H      -8.922681     -7.983087     16.582465
  H      -8.192108     -5.659509     16.042902
  H      -6.745535     -5.231747     14.079202
  H      -6.751347     -8.507527     11.054230
  H      -5.314181     -8.095378      9.091929
  N      -3.714925     -2.224695      4.754216
  N      -3.534235     -1.046383      5.311860
  H      -2.586722     -0.844091      5.642480
  H      -4.006940     -0.261257      4.860952
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668146178447
  N      -2.545001     -3.830563      2.663070
  C      -2.384282     -5.018754      1.825667
  C      -2.964203     -6.223414      2.545380
  N      -4.264590     -5.845521      3.153917
  C      -5.338921     -5.702988      2.137990
  C      -6.414959     -4.787750      2.688046
  N      -5.772384     -3.645460      3.337423
  Mo     -3.942395     -3.828535      4.056441
  N      -3.587226     -5.004036      5.602934
  C      -3.796937     -6.445505      5.482875
  C      -4.663673     -6.735419      4.271317
  H      -4.314411     -6.836339      6.373641
  H      -2.827751     -6.975687      5.423944
  H      -5.709807     -6.504933      4.512942
  H      -4.606010     -7.793568      3.965272
  H      -7.055612     -4.453568      1.856547
  H      -7.075851     -5.328399      3.390700
  H      -4.888711     -5.244296      1.248081
  H      -5.736253     -6.692646      1.855660
  H      -1.317500     -5.215274      1.627249
  H      -2.861134     -4.875643      0.837165
  H      -2.294463     -6.522341      3.362670
  H      -3.090026     -7.085294      1.868597
  C      -0.529786     -2.783351      1.580066
  C      -1.936440     -2.587718      2.142854
  C      -2.898651     -1.928503      1.139625
  C      -2.567805     -0.468423      0.796843
  C      -3.711086      0.179850      0.059094
  C      -4.868532      0.571504      0.747409
  C      -5.964986      1.100588      0.073491
  C      -5.946767      1.260739     -1.324153
  C      -7.115291      1.812725     -2.043499
  C      -6.947278      2.648067     -3.162957
  C      -8.050538      3.165224     -3.840713
  C      -9.345810      2.856562     -3.415576
  C      -9.528141      2.027224     -2.305146
  C      -8.424785      1.512184     -1.626055
  C      -4.782553      0.878754     -2.010804
  C      -3.687423      0.348076     -1.330847
  C      -7.487199     -2.007628      2.526151
  C      -6.682537     -2.537395      3.713864
  C      -7.592263     -2.947918      4.887554
  C      -6.803548     -3.342872      6.138537
  C      -7.472794     -4.301936      7.088877
  C      -8.113264     -5.463726      6.630753
  C      -8.650912     -6.391584      7.518684
  C      -8.558728     -6.208410      8.909707
  C      -9.108698     -7.205898      9.851804
  C      -9.159010     -8.569614      9.511357
  C      -9.645737     -9.517372     10.411443
  C     -10.091936     -9.122427     11.674305
  C     -10.051381     -7.771700     12.025710
  C      -9.568861     -6.825116     11.124422
  C      -7.911827     -5.047598      9.367927
  C      -7.389640     -4.113574      8.475359
  C      -1.447561     -4.927919      6.871182
  C      -2.933451     -4.558763      6.855855
  C      -3.706577     -4.998022      8.124950
  C      -3.241561     -6.271022      8.853310
  C      -4.119218     -6.566908     10.043382
  C      -3.988687     -5.825991     11.225970
  C      -4.821198     -6.060353     12.316959
  C      -5.813277     -7.055306     12.269725
  C      -6.694856     -7.310121     13.428823
  C      -7.089211     -8.617135     13.759700
  C      -7.928083     -8.859273     14.845574
  C      -8.393734     -7.797835     15.623370
  C      -8.010694     -6.492013     15.305459
  C      -7.168161     -6.251398     14.221053
  C      -5.941804     -7.798838     11.086405
  C      -5.113482     -7.552140      9.993037
  H       0.114268     -3.314513      2.295617
  H      -0.074104     -1.803761      1.383266
  H      -0.537265     -3.339603      0.631497
  H      -1.857477     -1.913016      3.009344
  H      -3.909269     -1.960290      1.578771
  H      -2.942626     -2.520622      0.210489
  H      -1.649494     -0.407129      0.194237
  H      -2.370894      0.081496      1.734136
  H      -4.907401      0.468403      1.836030
  H      -6.842131      1.422468      0.637631
  H      -5.939794      2.915056     -3.488369
  H      -7.897975      3.820286     -4.700999
  H     -10.208597      3.260789     -3.946856
  H     -10.536141      1.773242     -1.970990
  H      -8.577988      0.845138     -0.774660
  H      -4.744336      0.976836     -3.097278
  H      -2.799084      0.048643     -1.892096
  H      -8.283345     -2.698979      2.214771
  H      -6.833601     -1.809351      1.665280
  H      -7.970210     -1.061324      2.809054
  H      -6.029479     -1.723282      4.060580
  H      -8.241110     -3.775051      4.560429
  H      -8.267154     -2.107101      5.111708
  H      -6.478247     -2.443421      6.683688
  H      -5.870907     -3.836345      5.800201
  H      -8.209798     -5.647936      5.557898
  H      -9.171796     -7.266046      7.124801
  H      -8.778728     -8.897712      8.542903
  H      -9.664240    -10.571444     10.129165
  H     -10.460091     -9.864043     12.385083
  H     -10.386871     -7.452956     13.013335
  H      -9.557226     -5.772520     11.409772
  H      -7.790601     -4.885857     10.439955
  H      -6.884416     -3.224563      8.861143
  H      -0.943153     -4.509855      5.988708
  H      -0.962869     -4.522268      7.770573
  H      -1.292018     -6.015288      6.875266
  H      -2.999430     -3.463452      6.826786
  H      -3.645580     -4.167931      8.846573
  H      -4.776244     -5.083397      7.877584
  H      -2.201652     -6.136351      9.190522
  H      -3.238405     -7.139019      8.177330
  H      -3.210535     -5.061556     11.297743
  H      -4.681661     -5.486206     13.234165
  H      -6.722503     -9.452631     13.162492
  H      -8.216818     -9.883002     15.089861
  H      -9.049809     -7.987223     16.473816
  H      -8.374826     -5.655257     15.903122
  H      -6.889217     -5.226750     13.967840
  H      -6.727615     -8.551510     11.009818
  H      -5.247724     -8.133788      9.077400
  N      -3.645280     -2.231947      4.750700
  N      -3.459473     -1.056316      5.315566
  H      -2.498660     -0.855212      5.607242
  H      -3.925611     -0.272301      4.853117
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668270668629
  N      -2.531781     -3.836498      2.656887
  C      -2.379734     -5.022086      1.815882
  C      -2.957189     -6.227353      2.535614
  N      -4.253272     -5.850343      3.153156
  C      -5.333418     -5.705123      2.145135
  C      -6.403199     -4.787024      2.700763
  N      -5.754874     -3.645913      3.344478
  Mo     -3.921660     -3.832297      4.057100
  N      -3.559548     -5.012877      5.598240
  C      -3.770097     -6.453279      5.476651
  C      -4.644369     -6.741942      4.270917
  H      -4.280183     -6.845356      6.370947
  H      -2.801247     -6.982733      5.409553
  H      -5.689368     -6.512747      4.520149
  H      -4.587563     -7.799496      3.962505
  H      -7.047760     -4.451660      1.872929
  H      -7.061073     -5.325288      3.408110
  H      -4.888322     -5.247556      1.252177
  H      -5.734386     -6.693959      1.865873
  H      -1.314792     -5.220095      1.610271
  H      -2.862255     -4.875113      0.830661
  H      -2.282873     -6.528181      3.348560
  H      -3.087248     -7.087910      1.857997
  C      -0.527793     -2.785556      1.557312
  C      -1.929077     -2.591734      2.135024
  C      -2.900654     -1.930196      1.142459
  C      -2.569030     -0.472141      0.792165
  C      -3.718167      0.176356      0.063736
  C      -4.864740      0.579663      0.763239
  C      -5.967783      1.107102      0.098659
  C      -5.967518      1.253650     -1.300587
  C      -7.142978      1.803346     -2.010002
  C      -6.986429      2.626565     -3.139769
  C      -8.096394      3.141093     -3.808241
  C      -9.387180      2.841903     -3.363317
  C      -9.558214      2.024784     -2.242328
  C      -8.448069      1.512437     -1.572546
  C      -4.813858      0.860417     -1.998593
  C      -3.712069      0.331556     -1.327905
  C      -7.473881     -2.005491      2.546931
  C      -6.659495     -2.536628      3.728469
  C      -7.563396     -2.943677      4.908144
  C      -6.771429     -3.347287      6.154656
  C      -7.444166     -4.308214      7.101353
  C      -8.081358     -5.469355      6.637574
  C      -8.629023     -6.395850      7.520113
  C      -8.551125     -6.211877      8.912172
  C      -9.113847     -7.208999      9.847563
  C      -9.157498     -8.573429      9.508173
  C      -9.661252     -9.520604     10.399358
  C     -10.131344     -9.124642     11.652923
  C     -10.096092     -7.773625     12.003913
  C      -9.596042     -6.827522     11.111336
  C      -7.906171     -5.052749      9.376321
  C      -7.373530     -4.120216      8.488573
  C      -1.417319     -4.949761      6.863546
  C      -2.900880     -4.569583      6.848960
  C      -3.675954     -5.000455      8.119812
  C      -3.217477     -6.272550      8.854006
  C      -4.104899     -6.563356     10.037776
  C      -3.998778     -5.803702     11.210689
  C      -4.844441     -6.030566     12.292803
  C      -5.825081     -7.036741     12.246154
  C      -6.722287     -7.281884     13.395335
  C      -7.110468     -8.586993     13.740386
  C      -7.964207     -8.819089     14.816995
  C      -8.451016     -7.749506     15.570499
  C      -8.073994     -6.445709     15.238418
  C      -7.216672     -6.215014     14.163437
  C      -5.926831     -7.801063     11.074001
  C      -5.086057     -7.561338      9.988862
  H       0.126075     -3.313020      2.266898
  H      -0.076585     -1.805594      1.352367
  H      -0.544062     -3.343833      0.609832
  H      -1.841110     -1.920166      3.003252
  H      -3.905930     -1.957496      1.593711
  H      -2.959116     -2.524682      0.215202
  H      -1.656664     -0.415725      0.180219
  H      -2.360884      0.080158      1.725764
  H      -4.889221      0.487955      1.853192
  H      -6.835674      1.438699      0.671373
  H      -5.982381      2.886537     -3.480991
  H      -7.952465      3.786509     -4.677012
  H     -10.255262      3.243868     -3.887468
  H     -10.562664      1.778416     -1.892213
  H      -8.592738      0.855126     -0.712260
  H      -4.789148      0.948046     -3.086267
  H      -2.832263      0.023478     -1.897837
  H      -8.273142     -2.696647      2.243311
  H      -6.828147     -1.807232      1.679785
  H      -7.954401     -1.059586      2.834015
  H      -6.001142     -1.724138      4.068502
  H      -8.221944     -3.763949      4.583876
  H      -8.230859     -2.098440      5.138475
  H      -6.440739     -2.452384      6.703580
  H      -5.841513     -3.842959      5.811215
  H      -8.167835     -5.654343      5.564057
  H      -9.146821     -7.269942      7.121505
  H      -8.759579     -8.902225      8.547079
  H      -9.675125    -10.575121     10.117755
  H     -10.513884     -9.865652     12.356480
  H     -10.448762     -7.454337     12.985149
  H      -9.587859     -5.774513     11.396401
  H      -7.793591     -4.891731     10.449389
  H      -6.869946     -3.232659      8.878854
  H      -0.910824     -4.538339      5.979294
  H      -0.928501     -4.545120      7.761300
  H      -1.269834     -6.038362      6.870983
  H      -2.959068     -3.473791      6.817222
  H      -3.612380     -4.167816      8.838486
  H      -4.745883     -5.081837      7.872218
  H      -2.179644     -6.138512      9.198120
  H      -3.210278     -7.142794      8.180815
  H      -3.230590     -5.029255     11.281342
  H      -4.724848     -5.441439     13.203219
  H      -6.725908     -9.428386     13.162866
  H      -8.247567     -9.841257     15.073092
  H      -9.119023     -7.930983     16.413599
  H      -8.454596     -5.602815     15.817185
  H      -6.942629     -5.192240     13.898234
  H      -6.701408     -8.565112     11.000176
  H      -5.198965     -8.159558      9.081539
  N      -3.618233     -2.237968      4.755759
  N      -3.429052     -1.064763      5.325880
  H      -2.469441     -0.867963      5.621102
  H      -3.898850     -0.277056      4.871394
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668512234609
  N      -2.494162     -3.850057      2.637975
  C      -2.361613     -5.031435      1.789669
  C      -2.932560     -6.237594      2.512486
  N      -4.218263     -5.861201      3.151333
  C      -5.313136     -5.709579      2.162410
  C      -6.367945     -4.784840      2.733318
  N      -5.704686     -3.646102      3.362668
  Mo     -3.863880     -3.841825      4.056117
  N      -3.484165     -5.029954      5.585916
  C      -3.697727     -6.468900      5.463438
  C      -4.591601     -6.754844      4.272054
  H      -4.190988     -6.862700      6.366191
  H      -2.731093     -6.998907      5.376654
  H      -5.632792     -6.526495      4.539290
  H      -4.539133     -7.811919      3.961122
  H      -7.024250     -4.448647      1.915178
  H      -7.016312     -5.318055      3.453083
  H      -4.880908     -5.254923      1.261830
  H      -5.724589     -6.695630      1.890267
  H      -1.301601     -5.233692      1.565888
  H      -2.858986     -4.877896      0.812785
  H      -2.246510     -6.541582      3.314541
  H      -3.072787     -7.095911      1.834230
  C      -0.517953     -2.791135      1.495024
  C      -1.904949     -2.601497      2.109902
  C      -2.900760     -1.936214      1.144321
  C      -2.569431     -0.483646      0.773431
  C      -3.736264      0.163153      0.072373
  C      -4.852120      0.596855      0.802738
  C      -5.974019      1.119266      0.165756
  C      -6.024506      1.229417     -1.235680
  C      -7.219662      1.772675     -1.916130
  C      -7.097016      2.563841     -3.072055
  C      -8.225889      3.070921     -3.713893
  C      -9.502270      2.796193     -3.215556
  C      -9.639688      2.011399     -2.067679
  C      -8.510446      1.506535     -1.424678
  C      -4.901422      0.805607     -1.965140
  C      -3.780614      0.282045     -1.322008
  C      -7.432550     -1.997655      2.598525
  C      -6.596965     -2.534381      3.764612
  C      -7.487119     -2.937211      4.957598
  C      -6.685740     -3.359676      6.193414
  C      -7.365176     -4.321747      7.135283
  C      -7.990995     -5.486036      6.664165
  C      -8.562968     -6.404808      7.538706
  C      -8.523760     -6.208282      8.931236
  C      -9.122715     -7.194522      9.855653
  C      -9.149816     -8.563481      9.532384
  C      -9.700006     -9.499377     10.406859
  C     -10.234365     -9.087688     11.628743
  C     -10.213469     -7.732587     11.964585
  C      -9.666081     -6.797594     11.088326
  C      -7.885833     -5.049012      9.403522
  C      -7.326957     -4.125382      8.522535
  C      -1.337373     -4.995079      6.847615
  C      -2.815121     -4.590343      6.831917
  C      -3.596911     -5.001558      8.105429
  C      -3.153337     -6.269827      8.855326
  C      -4.070003     -6.553075     10.018423
  C      -4.036810     -5.747853     11.165025
  C      -4.918474     -5.963789     12.220076
  C      -5.862678     -7.004102     12.172294
  C      -6.802469     -7.232553     13.290942
  C      -7.170930     -8.533904     13.669735
  C      -8.066154     -8.748209     14.716266
  C      -8.614599     -7.664742     15.404526
  C      -8.256489     -6.364739     15.039487
  C      -7.357920     -6.151530     13.994851
  C      -5.886344     -7.818045     11.029993
  C      -5.010519     -7.588870      9.970665
  H       0.157835     -3.313230      2.187591
  H      -0.076615     -1.810129      1.274176
  H      -0.556407     -3.351135      0.549427
  H      -1.794412     -1.935263      2.979802
  H      -3.891303     -1.952636      1.627076
  H      -2.994981     -2.537506      0.224065
  H      -1.674984     -0.439648      0.134744
  H      -2.331265      0.075002      1.695852
  H      -4.836203      0.534162      1.894606
  H      -6.816363      1.475304      0.761537
  H      -6.103988      2.805180     -3.456180
  H      -8.107707      3.690880     -4.604383
  H     -10.385334      3.191732     -3.719180
  H     -10.632701      1.784446     -1.674979
  H      -8.629482      0.874709     -0.542043
  H      -4.915927      0.864721     -3.054721
  H      -2.925585     -0.049877     -1.915899
  H      -8.237475     -2.688633      2.309974
  H      -6.804396     -1.796568      1.718520
  H      -7.908194     -1.053852      2.898134
  H      -5.928628     -1.725627      4.092460
  H      -8.163338     -3.744830      4.638616
  H      -8.140363     -2.084738      5.202773
  H      -6.345909     -2.473029      6.749772
  H      -5.762239     -3.858717      5.838294
  H      -8.050417     -5.680053      5.590197
  H      -9.071476     -7.281701      7.133784
  H      -8.704123     -8.903793      8.596605
  H      -9.701341    -10.557714     10.138219
  H     -10.655639     -9.819860     12.318822
  H     -10.614130     -7.401261     12.922611
  H      -9.669143     -5.740547     11.360444
  H      -7.798649     -4.881143     10.478103
  H      -6.829664     -3.236939      8.918751
  H      -0.825851     -4.599480      5.959195
  H      -0.841072     -4.591061      7.741532
  H      -1.207421     -6.085706      6.863980
  H      -2.854512     -3.494115      6.794111
  H      -3.530781     -4.161869      8.815646
  H      -4.666477     -5.077775      7.854532
  H      -2.123200     -6.134123      9.221287
  H      -3.132020     -7.144393      8.188022
  H      -3.298937     -4.944655     11.236199
  H      -4.856969     -5.338217     13.111828
  H      -6.736407     -9.385531     13.144701
  H      -8.334108     -9.767560     14.999234
  H      -9.316088     -7.832365     16.223298
  H      -8.684581     -5.511500     15.567636
  H      -7.099084     -5.132404     13.701836
  H      -6.627183     -8.614852     10.959798
  H      -5.061693     -8.226934      9.085498
  N      -3.549082     -2.252772      4.762435
  N      -3.352797     -1.085295      5.344650
  H      -2.393628     -0.897197      5.640721
  H      -3.825291     -0.290975      4.902534
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668648784718
  N      -2.478752     -3.858486      2.632967
  C      -2.360581     -5.037044      1.778549
  C      -2.925157     -6.245207      2.503701
  N      -4.204035     -5.871387      3.156858
  C      -5.310453     -5.717222      2.183031
  C      -6.354012     -4.785917      2.763952
  N      -5.679848     -3.646855      3.379678
  Mo     -3.834456     -3.845150      4.063031
  N      -3.429338     -5.038722      5.578982
  C      -3.650015     -6.476781      5.461265
  C      -4.562771     -6.762313      4.283516
  H      -4.129693     -6.867749      6.372610
  H      -2.687703     -7.011185      5.357910
  H      -5.599971     -6.532214      4.565650
  H      -4.515882     -7.820748      3.976152
  H      -7.020403     -4.453109      1.952599
  H      -6.993575     -5.314123      3.495006
  H      -4.888996     -5.267808      1.274835
  H      -5.732286     -6.700858      1.918808
  H      -1.304978     -5.242256      1.538985
  H      -2.871469     -4.878948      0.809339
  H      -2.230119     -6.550186      3.297513
  H      -3.069872     -7.101752      1.824231
  C      -0.516909     -2.796262      1.465427
  C      -1.896187     -2.608115      2.100504
  C      -2.904967     -1.941479      1.148629
  C      -2.572462     -0.493324      0.762844
  C      -3.749698      0.151628      0.077763
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  C      -5.973978      1.136833      0.206267
  C      -6.060150      1.213436     -1.195295
  C      -7.265442      1.756185     -1.858159
  C      -7.163024      2.515644     -3.036353
  C      -8.301508      3.022814     -3.661128
  C      -9.567657      2.780168     -3.122803
  C      -9.684911      2.027219     -1.952279
  C      -8.545941      1.522001     -1.326671
  C      -4.962055      0.756756     -1.943412
  C      -3.830382      0.235107     -1.317386
  C      -7.420534     -1.995681      2.644571
  C      -6.566388     -2.536113      3.796773
  C      -7.444783     -2.940886      5.000022
  C      -6.633974     -3.372068      6.228364
  C      -7.313885     -4.336064      7.167974
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  C      -8.509767     -6.208713      8.953066
  C      -9.138873     -7.183522      9.869313
  C      -9.121476     -8.560546      9.580602
  C      -9.712108     -9.484349     10.440110
  C     -10.333756     -9.052040     11.612426
  C     -10.356398     -7.688889     11.914188
  C      -9.766534     -6.766040     11.053480
  C      -7.895889     -5.038190      9.429413
  C      -7.316486     -4.122236      8.552994
  C      -1.266956     -5.027596      6.818524
  C      -2.739374     -4.602342      6.814555
  C      -3.515608     -4.997545      8.096795
  C      -3.084044     -6.267522      8.851506
  C      -4.020984     -6.545617     10.000085
  C      -4.049986     -5.704647     11.122186
  C      -4.959027     -5.915904     12.155169
  C      -5.870136     -6.985775     12.109178
  C      -6.844439     -7.204536     13.200657
  C      -7.196341     -8.501834     13.607127
  C      -8.121724     -8.703582     14.630506
  C      -8.718118     -7.612122     15.266881
  C      -8.377570     -6.316500     14.873596
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  C      -5.827341     -7.837464     10.994270
  C      -4.923569     -7.614287      9.957352
  H       0.170610     -3.314458      2.149346
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  H      -0.566702     -3.358488      0.521795
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  H      -6.177665      2.732884     -3.452662
  H      -8.198518      3.617728     -4.569852
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  H     -10.669898      1.825479     -1.527601
  H      -8.649790      0.915721     -0.424895
  H      -5.004815      0.789030     -3.033260
  H      -2.995226     -0.121895     -1.925310
  H      -8.224486     -2.691276      2.364785
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  H      -8.092688     -2.087168      5.255594
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  H      -8.988158     -7.314710      7.155167
  H      -8.611362     -8.914641      8.683339
  H      -9.679040    -10.549135     10.199546
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  H     -10.825599     -7.341191     12.834183
  H      -9.804137     -5.702112     11.296239
  H      -7.843129     -4.855570     10.504099
  H      -6.837409     -3.224636      8.951715
  H      -0.759962     -4.645433      5.921609
  H      -0.757421     -4.622985      7.704314
  H      -1.150551     -6.119277      6.841795
  H      -2.761690     -3.506214      6.772474
  H      -3.436142     -4.154246      8.801286
  H      -4.587307     -5.065367      7.852737
  H      -2.057699     -6.137000      9.229974
  H      -3.060896     -7.142888      8.185339
  H      -3.339701     -4.876787     11.192755
  H      -4.945783     -5.262018     13.029339
  H      -6.722225     -9.359563     13.126270
  H      -8.375966     -9.719771     14.935680
  H      -9.444250     -7.770219     16.066652
  H      -8.842768     -5.457324     15.360820
  H      -7.204926     -5.100099     13.535763
  H      -6.537559     -8.662201     10.927860
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  N      -3.513751     -2.258224      4.772073
  N      -3.309265     -1.095105      5.360621
  H      -2.351918     -0.916566      5.664307
  H      -3.780343     -0.294776      4.927757
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668756208567
  N      -2.488193     -3.857217      2.635699
  C      -2.363850     -5.036121      1.780526
  C      -2.929894     -6.245989      2.502930
  N      -4.212586     -5.873183      3.149282
  C      -5.314862     -5.718504      2.169498
  C      -6.362873     -4.789190      2.748212
  N      -5.692316     -3.650614      3.371789
  Mo     -3.850182     -3.846940      4.060408
  N      -3.443390     -5.040966      5.574856
  C      -3.669034     -6.479473      5.458554
  C      -4.577998     -6.762820      4.276075
  H      -4.156110     -6.867802      6.367139
  H      -2.708542     -7.018417      5.360737
  H      -5.615599     -6.529938      4.553315
  H      -4.533019     -7.822099      3.970826
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  H      -7.005253     -5.320708      3.474335
  H      -4.889125     -5.267476      1.263979
  H      -5.736087     -6.701443      1.900824
  H      -1.307141     -5.239922      1.544206
  H      -2.872242     -4.878435      0.809959
  H      -2.238230     -6.551450      3.299427
  H      -3.070385     -7.101613      1.821249
  C      -0.514366     -2.796616      1.485576
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  C      -2.900001     -1.942359      1.145102
  C      -2.570616     -0.490005      0.772868
  C      -3.745274      0.155564      0.084136
  C      -4.845558      0.607236      0.827980
  C      -5.974690      1.130413      0.203841
  C      -6.048373      1.222384     -1.197385
  C      -7.249880      1.768716     -1.864711
  C      -7.139855      2.539064     -3.035009
  C      -8.274486      3.050432     -3.663764
  C      -9.544248      2.801464     -3.137275
  C      -9.668999      2.037623     -1.974797
  C      -8.533979      1.527872     -1.345361
  C      -4.942132      0.777529     -1.940762
  C      -3.813923      0.253437     -1.310639
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  C      -6.584204     -2.542726      3.788032
  C      -7.466744     -2.957037      4.985222
  C      -6.657186     -3.382861      6.215726
  C      -7.332909     -4.348999      7.155317
  C      -7.923108     -5.531057      6.682054
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  C      -9.134445     -7.206310      9.861226
  C      -9.108949     -8.583741      9.576687
  C      -9.689379     -9.507780     10.443217
  C     -10.309375     -9.074805     11.616887
  C     -10.341193     -7.710888     11.913589
  C      -9.761030     -6.788041     11.046492
  C      -7.908407     -5.053627      9.417365
  C      -7.336151     -4.133598      8.540132
  C      -1.279203     -5.027189      6.813743
  C      -2.751797     -4.604293      6.810390
  C      -3.526519     -4.999056      8.093565
  C      -3.095117     -6.269059      8.848531
  C      -4.026042     -6.541120     10.003615
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  H       0.163235     -3.320126      2.174832
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  H      -3.000098     -2.544969      0.226908
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  H      -2.325438      0.066910      1.693798
  H      -4.811359      0.556719      1.919898
  H      -6.804368      1.500103      0.809314
  H      -6.151658      2.761183     -3.441738
  H      -8.165678      3.653909     -4.566093
  H     -10.431954      3.200521     -3.630209
  H     -10.656941      1.830658     -1.559809
  H      -8.643690      0.912865     -0.450396
  H      -4.975769      0.821400     -3.030513
  H      -2.972182     -0.094313     -1.914887
  H      -8.231002     -2.693113      2.342850
  H      -6.811197     -1.779705      1.751741
  H      -7.913260     -1.062788      2.950533
  H      -5.916972     -1.734788      4.119148
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  H      -8.123391     -2.109896      5.238379
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  H      -5.733676     -3.875416      5.854225
  H      -7.947138     -5.739641      5.608967
  H      -8.983912     -7.341417      7.145415
  H      -8.600831     -8.937483      8.677897
  H      -9.649401    -10.573001     10.206811
  H     -10.757191     -9.797878     12.299331
  H     -10.811317     -7.362557     12.833386
  H      -9.805490     -5.723786     11.284838
  H      -7.859389     -4.868799     10.491892
  H      -6.864294     -3.231469      8.938181
  H      -0.773477     -4.643106      5.916451
  H      -0.769845     -4.621533      7.699463
  H      -1.160699     -6.118696      6.836243
  H      -2.774649     -3.508187      6.768545
  H      -3.443661     -4.155580      8.796973
  H      -4.598723     -5.066434      7.851028
  H      -2.065945     -6.141701      9.219913
  H      -3.080952     -7.145632      8.184221
  H      -3.320844     -4.882177     11.197157
  H      -4.913307     -5.260117     13.044977
  H      -6.735092     -9.344998     13.134427
  H      -8.376087     -9.698668     14.955137
  H      -9.409287     -7.744773     16.111075
  H      -8.786184     -5.433175     15.416701
  H      -7.161933     -5.081700     13.579329
  H      -6.552584     -8.639564     10.943634
  H      -4.952468     -8.266895      9.097888
  N      -3.532243     -2.259788      4.768458
  N      -3.327213     -1.095682      5.353059
  H      -2.369398     -0.916317      5.658634
  H      -3.794897     -0.295848      4.917725
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668776204307
  N      -2.460758     -3.858981      2.614194
  C      -2.341703     -5.041238      1.759583
  C      -2.904413     -6.248997      2.490309
  N      -4.182466     -5.869992      3.143606
  C      -5.291445     -5.706911      2.169287
  C      -6.334806     -4.778733      2.763239
  N      -5.655583     -3.644868      3.391366
  Mo     -3.808225     -3.852382      4.054205
  N      -3.392339     -5.045566      5.566186
  C      -3.628964     -6.484548      5.451828
  C      -4.548496     -6.758200      4.273533
  H      -4.117117     -6.870159      6.361231
  H      -2.673567     -7.032439      5.349261
  H      -5.581209     -6.515928      4.556363
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  H      -5.718617     -6.686714      1.896158
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  H      -3.052389     -7.105432      1.810927
  C      -0.495963     -2.803975      1.443726
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  C      -2.568736     -0.497584      0.745679
  C      -3.758069      0.142658      0.077581
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  C      -5.987549      1.110113      0.237443
  C      -6.087692      1.198560     -1.162365
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  C      -8.368016      3.009333     -3.592629
  C      -9.625987      2.765200     -3.036073
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  C      -8.576711      1.502827     -1.258486
  C      -4.994364      0.755617     -1.925695
  C      -3.852750      0.237295     -1.316037
  C      -7.387975     -1.976974      2.673887
  C      -6.543120     -2.536810      3.819906
  C      -7.418135     -2.963127      5.016848
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  C      -7.855316     -5.547023      6.706658
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  C      -9.710406     -9.476126     10.480573
  C     -10.353135     -9.022084     11.635500
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  C      -9.777149     -6.748945     11.045874
  C      -7.887515     -5.045204      9.437403
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  C      -4.025309     -6.531325      9.992344
  C      -4.072626     -5.683386     11.108571
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  H       0.180368     -3.338239      2.125545
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  H      -4.791862      0.541130      1.932622
  H      -6.807448      1.477578      0.857151
  H      -6.240445      2.720131     -3.415429
  H      -8.279243      3.606972     -4.501166
  H     -10.524205      3.162160     -3.511414
  H     -10.704115      1.805814     -1.428272
  H      -8.666849      0.893203     -0.357727
  H      -5.049435      0.796705     -3.014829
  H      -3.021739     -0.109806     -1.935092
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  H      -6.766452     -1.748980      1.796466
  H      -7.867167     -1.044201      3.003036
  H      -5.873981     -1.733765      4.160092
  H      -8.083289     -3.778971      4.693993
  H      -8.077552     -2.121723      5.278474
  H      -6.263208     -2.508537      6.799626
  H      -5.678960     -3.886792      5.870824
  H      -7.861819     -5.761683      5.634452
  H      -8.918962     -7.357520      7.169344
  H      -8.583382     -8.937230      8.726514
  H      -9.671364    -10.544453     10.260164
  H     -10.819561     -9.732272     12.319888
  H     -10.875616     -7.289954     12.816175
  H      -9.820468     -5.681725     11.267554
  H      -7.863234     -4.849440     10.510809
  H      -6.840474     -3.222858      8.959925
  H      -0.722815     -4.671148      5.927376
  H      -0.731779     -4.639778      7.709782
  H      -1.128390     -6.139504      6.852125
  H      -2.718060     -3.515441      6.762117
  H      -3.422547     -4.145391      8.779041
  H      -4.565035     -5.068223      7.828195
  H      -2.051801     -6.125527      9.242694
  H      -3.045264     -7.137335      8.193123
  H      -3.368887     -4.850266     11.184087
  H      -4.993777     -5.228584     12.997885
  H      -6.783646     -9.334544     13.092847
  H      -8.464673     -9.683749     14.874061
  H      -9.538351     -7.726840     15.982815
  H      -8.917147     -5.415014     15.277531
  H      -7.252503     -5.067897     13.477557
  H      -6.548567     -8.650211     10.896345
  H      -4.912883     -8.277739      9.085842
  N      -3.479194     -2.266263      4.755665
  N      -3.266138     -1.104158      5.339905
  H      -2.298567     -0.921120      5.621372
  H      -3.734767     -0.304325      4.909525
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668877685172
  N      -2.476423     -3.859457      2.617182
  C      -2.352162     -5.041162      1.762892
  C      -2.911516     -6.251048      2.492229
  N      -4.192067     -5.877157      3.142650
  C      -5.299484     -5.718696      2.166381
  C      -6.347597     -4.794212      2.756801
  N      -5.674566     -3.658240      3.387326
  Mo     -3.826949     -3.856210      4.054290
  N      -3.403821     -5.048787      5.564148
  C      -3.638513     -6.487746      5.451787
  C      -4.556375     -6.764876      4.273127
  H      -4.126800     -6.872803      6.361550
  H      -2.681833     -7.033700      5.351086
  H      -5.590280     -6.525254      4.555042
  H      -4.520699     -7.824717      3.968403
  H      -7.016679     -4.457022      1.949024
  H      -6.986176     -5.332683      3.481165
  H      -4.876629     -5.263065      1.261698
  H      -5.722484     -6.700405      1.893119
  H      -1.295643     -5.242736      1.520848
  H      -2.867427     -4.887074      0.795520
  H      -2.216136     -6.554144      3.285943
  H      -3.054412     -7.107967      1.812335
  C      -0.505242     -2.804469      1.458612
  C      -1.887982     -2.612966      2.079762
  C      -2.892766     -1.950371      1.120843
  C      -2.568513     -0.496187      0.748611
  C      -3.751588      0.151001      0.075888
  C      -4.837899      0.608677      0.835823
  C      -5.974308      1.134481      0.228025
  C      -6.069579      1.222741     -1.172388
  C      -7.279865      1.772520     -1.821797
  C      -7.186406      2.531451     -3.001703
  C      -8.328854      3.047163     -3.612811
  C      -9.590155      2.814479     -3.058735
  C      -9.698477      2.061962     -1.886780
  C      -8.555857      1.547399     -1.275148
  C      -4.977080      0.771383     -1.932001
  C      -3.841153      0.245601     -1.318267
  C      -7.415205     -1.997930      2.671308
  C      -6.567917     -2.554902      3.816989
  C      -7.441176     -2.986943      5.012719
  C      -6.620859     -3.412605      6.235672
  C      -7.293651     -4.381435      7.173488
  C      -7.855535     -5.576689      6.697633
  C      -8.444095     -6.495469      7.562201
  C      -8.489678     -6.262515      8.948059
  C      -9.132041     -7.230382      9.862284
  C      -9.087826     -8.611817      9.601537
  C      -9.693049     -9.523771     10.465113
  C     -10.358500     -9.073484     11.607947
  C     -10.410767     -7.705023     11.879566
  C      -9.803410     -6.794604     11.017693
  C      -7.910102     -5.074654      9.427384
  C      -7.328065     -4.154189      8.555858
  C      -1.247082     -5.050089      6.815527
  C      -2.714076     -4.612295      6.801484
  C      -3.502632     -4.993446      8.080806
  C      -3.083078     -6.259640      8.848879
  C      -4.027471     -6.522241      9.995767
  C      -4.062241     -5.669483     11.109319
  C      -4.975340     -5.870338     12.141019
  C      -5.886940     -6.940706     12.104657
  C      -6.867517     -7.145885     13.192005
  C      -7.227046     -8.438303     13.608089
  C      -8.154922     -8.627977     14.630769
  C      -8.747016     -7.529218     15.258955
  C      -8.400806     -6.237534     14.854808
  C      -7.470309     -6.048887     13.833776
  C      -5.839608     -7.803133     10.997545
  C      -4.930336     -7.592212      9.962388
  H       0.166669     -3.339821      2.144416
  H      -0.058627     -1.823165      1.249266
  H      -0.549577     -3.354872      0.507948
  H      -1.773174     -1.941148      2.944632
  H      -3.878956     -1.968922      1.613047
  H      -2.991603     -2.552255      0.202474
  H      -1.687952     -0.449792      0.090827
  H      -2.314875      0.058297      1.668768
  H      -4.787743      0.558713      1.927617
  H      -6.793143      1.508707      0.845150
  H      -6.204381      2.741135     -3.429644
  H      -8.232862      3.642024     -4.522859
  H     -10.483873      3.217710     -3.537380
  H     -10.680138      1.867330     -1.451047
  H      -8.653478      0.940171     -0.373141
  H      -5.028515      0.811746     -3.021512
  H      -3.010628     -0.107567     -1.934524
  H      -8.212209     -2.691052      2.366434
  H      -6.794240     -1.764454      1.795065
  H      -7.900259     -1.068484      3.002006
  H      -5.902431     -1.749351      4.158777
  H      -8.100866     -3.807376      4.689900
  H      -8.106386     -2.149491      5.273765
  H      -6.288073     -2.525329      6.796102
  H      -5.697393     -3.900204      5.867221
  H      -7.853043     -5.790854      5.625483
  H      -8.902786     -7.398168      7.153681
  H      -8.548478     -8.976736      8.725365
  H      -9.637282    -10.592548     10.249646
  H     -10.826060     -9.787124     12.287693
  H     -10.921234     -7.343249     12.772890
  H      -9.864447     -5.726732     11.233356
  H      -7.894308     -4.879319     10.500828
  H      -6.877910     -3.241942      8.956285
  H      -0.733240     -4.677682      5.917817
  H      -0.737933     -4.640773      7.699715
  H      -1.138801     -6.142524      6.847994
  H      -2.725312     -3.516405      6.754191
  H      -3.422198     -4.144141      8.777317
  H      -4.572561     -5.060923      7.828641
  H      -2.056611     -6.133669      9.229401
  H      -3.066492     -7.139997      8.189318
  H      -3.354356     -4.838941     11.176502
  H      -4.964975     -5.203685     13.005570
  H      -6.759612     -9.303609     13.134455
  H      -8.415420     -9.640942     14.941957
  H      -9.474196     -7.678171     16.058734
  H      -8.863763     -5.372146     15.333373
  H      -7.223302     -5.036254     13.508586
  H      -6.550934     -8.627447     10.928525
  H      -4.929899     -8.268620      9.103019
  N      -3.504083     -2.266858      4.753287
  N      -3.290771     -1.103260      5.333541
  H      -2.322548     -0.918689      5.610697
  H      -3.759114     -0.305056      4.899227
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668899885412
  N      -2.484849     -3.859465      2.625023
  C      -2.357388     -5.041302      1.772178
  C      -2.917113     -6.251298      2.500050
  N      -4.199920     -5.879749      3.146798
  C      -5.304789     -5.726661      2.168180
  C      -6.355480     -4.801760      2.750592
  N      -5.686897     -3.663330      3.379607
  Mo     -3.841144     -3.853927      4.056496
  N      -3.416432     -5.044986      5.567054
  C      -3.648532     -6.483784      5.456576
  C      -4.563419     -6.765900      4.277699
  H      -4.136411     -6.868078      6.366786
  H      -2.690384     -7.027186      5.358084
  H      -5.598714     -6.528853      4.557760
  H      -4.523948     -7.826062      3.974879
  H      -7.020792     -4.467674      1.938884
  H      -6.996819     -5.337950      3.474082
  H      -4.880558     -5.273862      1.262921
  H      -5.724953     -6.710151      1.897923
  H      -1.300097     -5.241408      1.533724
  H      -2.869725     -4.888269      0.803069
  H      -2.223538     -6.552308      3.296166
  H      -3.056107     -7.109070      1.820511
  C      -0.508587     -2.803650      1.475160
  C      -1.895096     -2.613050      2.089558
  C      -2.895028     -1.951636      1.124621
  C      -2.569219     -0.497292      0.754609
  C      -3.749042      0.150784      0.076954
  C      -4.838451      0.608595      0.832466
  C      -5.971575      1.136538      0.220205
  C      -6.060561      1.226717     -1.180495
  C      -7.266589      1.780009     -1.834329
  C      -7.166292      2.540511     -3.012377
  C      -8.304738      3.060351     -3.627124
  C      -9.568934      2.830524     -3.078438
  C      -9.684098      2.076380     -1.908407
  C      -8.545427      1.557605     -1.293284
  C      -4.965315      0.774531     -1.935701
  C      -3.832705      0.246553     -1.317471
  C      -7.430366     -2.010897      2.652175
  C      -6.584214     -2.560917      3.803279
  C      -7.459865     -2.989419      4.998867
  C      -6.641048     -3.406764      6.226794
  C      -7.311728     -4.372865      7.169081
  C      -7.864631     -5.574514      6.699910
  C      -8.450896     -6.489939      7.568970
  C      -8.502273     -6.247191      8.953171
  C      -9.136273     -7.215696      9.872852
  C      -9.079707     -8.597762      9.619559
  C      -9.676068     -9.511050     10.488462
  C     -10.343398     -9.061710     11.630724
  C     -10.407364     -7.692602     11.895362
  C      -9.810187     -6.780553     11.026897
  C      -7.932430     -5.052488      9.425574
  C      -7.353646     -4.135094      8.549422
  C      -1.254038     -5.043528      6.806583
  C      -2.722196     -4.608207      6.801546
  C      -3.502106     -4.992643      8.085601
  C      -3.074084     -6.258337      8.848959
  C      -4.013286     -6.528636      9.998352
  C      -4.050678     -5.677563     11.112870
  C      -4.961763     -5.883779     12.145314
  C      -5.869477     -6.957211     12.107922
  C      -6.850486     -7.165861     13.194364
  C      -7.214058     -8.460063     13.603127
  C      -8.144231     -8.653061     14.623208
  C      -8.734121     -7.555907     15.256126
  C      -8.383568     -6.262584     14.859536
  C      -7.451244     -6.070658     13.840813
  C      -5.817942     -7.819200     11.000993
  C      -4.910444     -7.603067      9.965323
  H       0.161627     -3.336068      2.165257
  H      -0.062804     -1.822047      1.265283
  H      -0.547344     -3.356053      0.525221
  H      -1.785127     -1.940564      2.954719
  H      -3.883791     -1.970468      1.611304
  H      -2.988592     -2.553651      0.205439
  H      -1.685372     -0.450621      0.101297
  H      -2.319811      0.056451      1.676446
  H      -4.792708      0.558329      1.924298
  H      -6.792334      1.511672      0.834320
  H      -6.181960      2.748369     -3.436039
  H      -8.203364      3.656202     -4.535681
  H     -10.459513      3.237093     -3.559847
  H     -10.668032      1.884197     -1.476536
  H      -8.648456      0.949674     -0.392450
  H      -5.011579      0.816423     -3.025264
  H      -2.999565     -0.106364     -1.930448
  H      -8.224359     -2.707682      2.347982
  H      -6.807634     -1.778858      1.776257
  H      -7.919822     -1.081907      2.977429
  H      -5.921187     -1.752528      4.142861
  H      -8.118068     -3.811890      4.678666
  H      -8.127980     -2.151873      5.254644
  H      -6.311956     -2.515312      6.782843
  H      -5.714341     -3.893732      5.863101
  H      -7.855449     -5.797181      5.629494
  H      -8.901408     -7.399044      7.165787
  H      -8.537533     -8.961858      8.744652
  H      -9.611157    -10.580150     10.278304
  H     -10.803874     -9.776230     12.314965
  H     -10.919177     -7.331573     12.788458
  H      -9.879990     -5.712271     11.237397
  H      -7.919598     -4.850561     10.497816
  H      -6.910337     -3.217479      8.944636
  H      -0.745811     -4.670471      5.906221
  H      -0.740838     -4.633813      7.687803
  H      -1.143502     -6.135636      6.838286
  H      -2.735941     -3.512298      6.754879
  H      -3.420573     -4.144207      8.782926
  H      -4.572835     -5.063026      7.840487
  H      -2.047389     -6.129058      9.226228
  H      -3.055298     -7.136804      8.187130
  H      -3.347005     -4.843619     11.179769
  H      -4.953772     -5.218170     13.010574
  H      -6.747876     -9.324156     13.125947
  H      -8.407988     -9.667455     14.928598
  H      -9.462943     -7.707340     16.054033
  H      -8.844597     -5.398361     15.342062
  H      -7.200802     -5.056654     13.521658
  H      -6.524768     -8.647289     10.932749
  H      -4.906904     -8.279036      9.105964
  N      -3.522765     -2.262383      4.752987
  N      -3.309260     -1.097227      5.330221
  H      -2.343874     -0.913179      5.613129
  H      -3.780251     -0.298942      4.897138
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668922889156
  N      -2.476308     -3.859261      2.617989
  C      -2.352603     -5.039845      1.763110
  C      -2.911725     -6.250173      2.490585
  N      -4.191831     -5.877838      3.142286
  C      -5.299279     -5.720247      2.167284
  C      -6.346977     -4.795758      2.755775
  N      -5.675197     -3.660580      3.387057
  Mo     -3.827228     -3.855874      4.054801
  N      -3.399509     -5.051412      5.561904
  C      -3.634917     -6.489455      5.448590
  C      -4.553480     -6.766725      4.271611
  H      -4.121071     -6.874881      6.359209
  H      -2.678082     -7.034322      5.346372
  H      -5.587535     -6.528696      4.555373
  H      -4.516860     -7.826021      3.964951
  H      -7.013936     -4.457128      1.946948
  H      -6.987645     -5.333427      3.478889
  H      -4.876898     -5.265039      1.262304
  H      -5.720886     -6.702503      1.895265
  H      -1.296192     -5.240577      1.521556
  H      -2.867142     -4.884513      0.795526
  H      -2.216118     -6.553660      3.284110
  H      -3.054540     -7.106622      1.810171
  C      -0.504732     -2.801722      1.462058
  C      -1.888935     -2.612353      2.081636
  C      -2.892729     -1.951037      1.121059
  C      -2.569639     -0.496239      0.750949
  C      -3.753073      0.151121      0.078888
  C      -4.839619      0.607511      0.839516
  C      -5.976941      1.132835      0.232543
  C      -6.073304      1.221639     -1.167780
  C      -7.284278      1.770990     -1.815956
  C      -7.192733      2.528914     -2.996383
  C      -8.335910      3.044293     -3.606334
  C      -9.596235      2.812639     -3.050314
  C      -9.702735      2.061138     -1.877748
  C      -8.559352      1.546714     -1.267524
  C      -4.980715      0.771282     -1.928055
  C      -3.843866      0.246005     -1.315129
  C      -7.417541     -2.002372      2.671809
  C      -6.569125     -2.558373      3.817809
  C      -7.440973     -2.989980      5.014635
  C      -6.618906     -3.412396      6.238116
  C      -7.290602     -4.379140      7.179003
  C      -7.836395     -5.583431      6.708246
  C      -8.427898     -6.498156      7.574434
  C      -8.492413     -6.251523      8.957485
  C      -9.135976     -7.217053      9.873568
  C      -9.077767     -8.600016      9.625422
  C      -9.685509     -9.509685     10.489777
  C     -10.366092     -9.055775     11.621982
  C     -10.431620     -7.685764     11.881627
  C      -9.822760     -6.777374     11.017960
  C      -7.928725     -5.054681      9.431721
  C      -7.344095     -4.138325      8.558339
  C      -1.239443     -5.062664      6.805991
  C      -2.704976     -4.618219      6.797657
  C      -3.490396     -4.996882      8.080118
  C      -3.069209     -6.262035      8.848341
  C      -4.014971     -6.527458      9.993134
  C      -4.061845     -5.668856     11.101409
  C      -4.979233     -5.870235     12.128967
  C      -5.883798     -6.946395     12.093192
  C      -6.870549     -7.150347     13.175255
  C      -7.231380     -8.442524     13.592073
  C      -8.165608     -8.631057     14.609304
  C      -8.762496     -7.531404     15.230971
  C      -8.415229     -6.240093     14.825774
  C      -7.478735     -6.052579     13.810080
  C      -5.822496     -7.816075     10.992943
  C      -4.908998     -7.604529      9.961695
  H       0.167867     -3.335459      2.148615
  H      -0.059526     -1.819761      1.252734
  H      -0.546920     -3.352165      0.511230
  H      -1.776256     -1.940725      2.947025
  H      -3.879588     -1.971015      1.611174
  H      -2.989301     -2.552275      0.201759
  H      -1.688463     -0.448020      0.094127
  H      -2.316794      0.057033      1.672143
  H      -4.788363      0.557993      1.931103
  H      -6.795420      1.506762      0.850502
  H      -6.211436      2.738078     -3.425945
  H      -8.241296      3.637976     -4.517063
  H     -10.490516      3.215704     -3.528046
  H     -10.683627      1.867526     -1.440176
  H      -8.655759      0.940542     -0.364770
  H      -5.032581      0.812069     -3.017385
  H      -3.013135     -0.105911     -1.932045
  H      -8.213797     -2.696203      2.366989
  H      -6.796973     -1.767531      1.795133
  H      -7.904046     -1.073985      3.002012
  H      -5.903046     -1.752798      4.157914
  H      -8.101711     -3.810398      4.694873
  H      -8.106779     -2.152854      5.275796
  H      -6.285697     -2.523443      6.795362
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  H      -7.817311     -5.808166      5.638372
  H      -8.873218     -7.409132      7.169767
  H      -8.525746     -8.967541      8.758361
  H      -9.619211    -10.579622     10.283808
  H     -10.835891     -9.767269     12.302506
  H     -10.954037     -7.321313     12.766903
  H      -9.894083     -5.708235     11.223987
  H      -7.926289     -4.850085     10.503605
  H      -6.906674     -3.218453      8.954885
  H      -0.727149     -4.693723      5.906041
  H      -0.724971     -4.654804      7.687826
  H      -1.135597     -6.155577      6.839591
  H      -2.712102     -3.522116      6.750061
  H      -3.408930     -4.146803      8.775529
  H      -4.560767     -5.064460      7.831431
  H      -2.043989     -6.134218      9.230822
  H      -3.048517     -7.142040      8.188544
  H      -3.360903     -4.832474     11.167439
  H      -4.978305     -5.198715     12.989709
  H      -6.759445     -9.308402     13.123998
  H      -8.426766     -9.643806     14.921484
  H      -9.494336     -7.679322     16.026832
  H      -8.881939     -5.373959     15.299284
  H      -7.230492     -5.040379     13.484406
  H      -6.526117     -8.646939     10.926136
  H      -4.897528     -8.286868      9.107527
  N      -3.502456     -2.267408      4.755910
  N      -3.284373     -1.104024      5.335692
  H      -2.316337     -0.921291      5.610556
  H      -3.757576     -0.304069      4.907595
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668940398583
  N      -2.472970     -3.862018      2.609369
  C      -2.348963     -5.042895      1.754802
  C      -2.904247     -6.253624      2.484353
  N      -4.182950     -5.882416      3.139629
  C      -5.293080     -5.725915      2.167068
  C      -6.341539     -4.804206      2.758716
  N      -5.670493     -3.669642      3.391749
  Mo     -3.819495     -3.862236      4.050809
  N      -3.384362     -5.056742      5.556845
  C      -3.619779     -6.494919      5.444332
  C      -4.540766     -6.772551      4.269323
  H      -4.104125     -6.880429      6.356083
  H      -2.662735     -7.039273      5.340673
  H      -5.574230     -6.535756      4.555728
  H      -4.504096     -7.831370      3.961252
  H      -7.009815     -4.464285      1.951524
  H      -6.981227     -5.344008      3.481169
  H      -4.873243     -5.268864      1.261803
  H      -5.712778     -6.709009      1.894974
  H      -1.292434     -5.241599      1.511516
  H      -2.865450     -4.888882      0.788051
  H      -2.206179     -6.555801      3.276146
  H      -3.048330     -7.110676      1.804981
  C      -0.504124     -2.803829      1.450371
  C      -1.887549     -2.615117      2.071420
  C      -2.892914     -1.954654      1.112103
  C      -2.570762     -0.499269      0.742572
  C      -3.756393      0.150264      0.076560
  C      -4.838502      0.607425      0.842892
  C      -5.977769      1.135251      0.241956
  C      -6.080779      1.225909     -1.157877
  C      -7.293927      1.778231     -1.799336
  C      -7.207106      2.535678     -2.980485
  C      -8.352277      3.054145     -3.583914
  C      -9.610086      2.826177     -3.020590
  C      -9.711970      2.075104     -1.847319
  C      -8.566602      1.557572     -1.243624
  C      -4.992527      0.774782     -1.923825
  C      -3.853682      0.247083     -1.316930
  C      -7.416134     -2.011319      2.685393
  C      -6.564749     -2.569442      3.827588
  C      -7.431299     -3.005381      5.025934
  C      -6.603759     -3.426376      6.246174
  C      -7.273821     -4.393271      7.187650
  C      -7.803683     -5.604857      6.717797
  C      -8.399520     -6.518644      7.581876
  C      -8.484365     -6.263352      8.962219
  C      -9.135299     -7.226246      9.876080
  C      -9.070691     -8.610316      9.636135
  C      -9.686680     -9.516583     10.498570
  C     -10.382043     -9.058035     11.620077
  C     -10.454241     -7.686794     11.871424
  C      -9.837010     -6.781867     11.009863
  C      -7.935560     -5.059573      9.435877
  C      -7.346664     -4.144038      8.564381
  C      -1.227481     -5.072684      6.805682
  C      -2.691081     -4.622708      6.792732
  C      -3.481846     -4.994690      8.073884
  C      -3.065057     -6.257320      8.848498
  C      -4.016077     -6.518562      9.989848
  C      -4.072025     -5.652461     11.091912
  C      -4.993949     -5.850138     12.116085
  C      -5.894205     -6.929992     12.083532
  C      -6.886036     -7.129487     13.161710
  C      -7.245898     -8.419948     13.584682
  C      -8.184313     -8.604743     14.598652
  C      -8.786383     -7.502961     15.210942
  C      -8.440366     -6.213197     14.799425
  C      -7.499768     -6.029398     13.786972
  C      -5.823324     -7.807432     10.990124
  C      -4.905396     -7.599618      9.961950
  H       0.168614     -3.339446      2.135408
  H      -0.058521     -1.821454      1.243168
  H      -0.547394     -3.352433      0.498393
  H      -1.774525     -1.942728      2.936148
  H      -3.879234     -1.975467      1.603341
  H      -2.989656     -2.555159      0.192307
  H      -1.692056     -0.450086      0.082542
  H      -2.313903      0.052626      1.663585
  H      -4.782109      0.556663      1.934237
  H      -6.792436      1.510010      0.864335
  H      -6.227688      2.742166     -3.415618
  H      -8.261267      3.647431     -4.495263
  H     -10.505883      3.231807     -3.493212
  H     -10.690929      1.884345     -1.404158
  H      -8.659746      0.951567     -0.340443
  H      -5.049463      0.816918     -3.012899
  H      -3.026441     -0.105181     -1.938214
  H      -8.212190     -2.704619      2.379353
  H      -6.797478     -1.772778      1.808681
  H      -7.902888     -1.084201      3.019134
  H      -5.898262     -1.764242      4.168071
  H      -8.090090     -3.828381      4.708507
  H      -8.099317     -2.171046      5.290406
  H      -6.269232     -2.536960      6.802059
  H      -5.679668     -3.912092      5.875628
  H      -7.768448     -5.834708      5.649467
  H      -8.832593     -7.435460      7.177563
  H      -8.507706     -8.981172      8.777439
  H      -9.615123    -10.587477     10.299352
  H     -10.858530     -9.766652     12.299199
  H     -10.988947     -7.318957     12.748159
  H      -9.913743     -5.711806     11.208808
  H      -7.949822     -4.848557     10.506355
  H      -6.922381     -3.217971      8.960372
  H      -0.711902     -4.709989      5.905078
  H      -0.712977     -4.662394      7.686196
  H      -1.127557     -6.165690      6.845067
  H      -2.693872     -3.526854      6.741487
  H      -3.402550     -4.141677      8.765883
  H      -4.551361     -5.062517      7.821405
  H      -2.041403     -6.128824      9.235272
  H      -3.041398     -7.139455      8.191503
  H      -3.375094     -4.812596     11.156011
  H      -4.999823     -5.172229     12.971769
  H      -6.770169     -9.287562     13.123952
  H      -8.444670     -9.616264     14.915591
  H      -9.521296     -7.647954     16.004388
  H      -8.911407     -5.345407     15.265234
  H      -7.252435     -5.018572     13.456426
  H      -6.522932     -8.641747     10.925308
  H      -4.886372     -8.288537      9.113150
  N      -3.493707     -2.273287      4.750349
  N      -3.271865     -1.110030      5.328793
  H      -2.300925     -0.924023      5.591705
  H      -3.753326     -0.311105      4.908813
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668947958055
  N      -2.471422     -3.863841      2.607358
  C      -2.346543     -5.044596      1.752754
  C      -2.901126     -6.255595      2.482132
  N      -4.179916     -5.884923      3.137593
  C      -5.289982     -5.729603      2.164777
  C      -6.339432     -4.808784      2.755697
  N      -5.669672     -3.674489      3.390188
  Mo     -3.818426     -3.864866      4.048563
  N      -3.380748     -5.059277      5.554236
  C      -3.616511     -6.497394      5.442078
  C      -4.537079     -6.775652      4.266973
  H      -4.100897     -6.882423      6.354001
  H      -2.659433     -7.041715      5.338950
  H      -5.570790     -6.539769      4.553307
  H      -4.499610     -7.834291      3.958438
  H      -7.006651     -4.468398      1.947814
  H      -6.980066     -5.349028      3.476942
  H      -4.870307     -5.272249      1.259625
  H      -5.708314     -6.713221      1.892777
  H      -1.289850     -5.242501      1.509839
  H      -2.862705     -4.890859      0.785787
  H      -2.202859     -6.557417      3.273909
  H      -3.045113     -7.112761      1.802919
  C      -0.502470     -2.804159      1.449689
  C      -1.886556     -2.616719      2.069798
  C      -2.891710     -1.957007      1.109820
  C      -2.571038     -0.500646      0.742691
  C      -3.757613      0.149554      0.079048
  C      -4.839568      0.603913      0.847313
  C      -5.979506      1.132845      0.248607
  C      -6.083539      1.227496     -1.150894
  C      -7.297269      1.781330     -1.789887
  C      -7.211613      2.541471     -2.969404
  C      -8.357307      3.061505     -3.570468
  C      -9.614574      2.832524     -3.006332
  C      -9.715335      2.078795     -1.834650
  C      -8.569426      1.559660     -1.233369
  C      -4.995575      0.778975     -1.918735
  C      -3.856002      0.250173     -1.314058
  C      -7.416963     -2.017299      2.685250
  C      -6.564870     -2.575319      3.827064
  C      -7.430373     -3.012443      5.025734
  C      -6.601549     -3.431039      6.246270
  C      -7.271171     -4.397180      7.188535
  C      -7.789294     -5.614353      6.720438
  C      -8.386398     -6.527654      7.583966
  C      -8.484297     -6.266120      8.962371
  C      -9.136172     -7.228749      9.876035
  C      -9.064966     -8.613377      9.641073
  C      -9.682518     -9.519105     10.502896
  C     -10.385873     -9.059566     11.618996
  C     -10.464499     -7.687795     11.865596
  C      -9.845962     -6.783432     11.004495
  C      -7.947565     -5.056366      9.434196
  C      -7.357508     -4.141307      8.563043
  C      -1.223834     -5.078614      6.802995
  C      -2.686508     -4.625572      6.789644
  C      -3.478133     -4.995020      8.071127
  C      -3.063489     -6.257518      8.847229
  C      -4.015543     -6.516509      9.988212
  C      -4.073261     -5.647465     11.087950
  C      -4.996332     -5.842808     12.111491
  C      -5.896040     -6.923184     12.080752
  C      -6.889600     -7.119672     13.157944
  C      -7.251302     -8.408859     13.583114
  C      -8.190689     -8.590719     14.596719
  C      -8.791795     -7.487180     15.206558
  C      -8.443996     -6.198690     14.792878
  C      -7.502516     -6.017790     13.780718
  C      -5.822920     -7.803832     10.990050
  C      -4.903944     -7.598288      9.962377
  H       0.170224     -3.339463      2.134976
  H      -0.057449     -1.821349      1.243215
  H      -0.544601     -3.352354      0.497456
  H      -1.774765     -1.944024      2.934420
  H      -3.878477     -1.979714      1.599865
  H      -2.986502     -2.556417      0.189117
  H      -1.692795     -0.449487      0.082239
  H      -2.313809      0.049673      1.664556
  H      -4.782379      0.550316      1.938453
  H      -6.793856      1.505461      0.872665
  H      -6.232628      2.748857     -3.405112
  H      -8.267152      3.656805     -4.480584
  H     -10.510769      3.239438     -3.477098
  H     -10.693856      1.887279     -1.390824
  H      -8.661846      0.951660     -0.331443
  H      -5.053175      0.824089     -3.007627
  H      -3.028982     -0.099830     -1.936892
  H      -8.212224     -2.711244      2.378499
  H      -6.798464     -1.777209      1.808686
  H      -7.904941     -1.091015      3.019532
  H      -5.898702     -1.769916      4.167629
  H      -8.087764     -3.837053      4.709544
  H      -8.100319     -2.179518      5.290170
  H      -6.267458     -2.540554      6.800740
  H      -5.677101     -3.916300      5.875851
  H      -7.743213     -5.848484      5.653447
  H      -8.809983     -7.449196      7.180630
  H      -8.495845     -8.985024      8.786748
  H      -9.605942    -10.590329     10.307385
  H     -10.863900     -9.767521     12.297595
  H     -11.005694     -7.319277     12.738052
  H      -9.928325     -5.713017     11.199359
  H      -7.972241     -4.840393     10.503438
  H      -6.942981     -3.210421      8.957756
  H      -0.707653     -4.718234      5.901706
  H      -0.708263     -4.667928      7.682894
  H      -1.125871     -6.171860      6.844156
  H      -2.686760     -3.529697      6.737277
  H      -3.398229     -4.141269      8.762263
  H      -4.547650     -5.061791      7.818236
  H      -2.039906     -6.130059      9.234728
  H      -3.040283     -7.140287      8.190979
  H      -3.376965     -4.806975     11.150706
  H      -5.003446     -5.162550     12.965313
  H      -6.776001     -9.277804     13.124693
  H      -8.452326     -9.601267     14.915436
  H      -9.527279     -7.629860     15.999920
  H      -8.914130     -5.329462     15.256906
  H      -7.253604     -5.007862     13.448759
  H      -6.521739     -8.638924     10.926820
  H      -4.883194     -8.289839      9.115698
  N      -3.492265     -2.275832      4.748212
  N      -3.267219     -1.112520      5.325034
  H      -2.294828     -0.925750      5.581240
  H      -3.753114     -0.313937      4.909167
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668954446427
  N      -2.472486     -3.867601      2.605062
  C      -2.346063     -5.048195      1.750527
  C      -2.898854     -6.259724      2.480350
  N      -4.177937     -5.890315      3.136167
  C      -5.288471     -5.738217      2.163216
  C      -6.339789     -4.818645      2.752922
  N      -5.672081     -3.683233      3.387215
  Mo     -3.820402     -3.869384      4.045490
  N      -3.379829     -5.061522      5.552029
  C      -3.613479     -6.500091      5.441146
  C      -4.533162     -6.781338      4.265955
  H      -4.097323     -6.884805      6.353486
  H      -2.655554     -7.043093      5.338851
  H      -5.567510     -6.547864      4.551915
  H      -4.492994     -7.840001      3.958044
  H      -7.006679     -4.479691      1.944181
  H      -6.980279     -5.359241      3.474002
  H      -4.869830     -5.281023      1.257509
  H      -5.704769     -6.723004      1.892407
  H      -1.289107     -5.244798      1.507670
  H      -2.862314     -4.895442      0.783446
  H      -2.199840     -6.560256      3.271960
  H      -3.042172     -7.117395      1.801679
  C      -0.503632     -2.806274      1.448724
  C      -1.888166     -2.619884      2.068529
  C      -2.892906     -1.959575      1.108384
  C      -2.572043     -0.502625      0.743462
  C      -3.758351      0.149508      0.081277
  C      -4.840560      0.601804      0.850508
  C      -5.979782      1.133640      0.253052
  C      -6.082885      1.233576     -1.146161
  C      -7.295542      1.791127     -1.783888
  C      -7.208118      2.556104     -2.960154
  C      -8.352784      3.079773     -3.560013
  C      -9.610801      2.849618     -2.997920
  C      -9.713321      2.091120     -1.829451
  C      -8.568408      1.568414     -1.229346
  C      -4.994846      0.786884     -1.914941
  C      -3.855991      0.255048     -1.311493
  C      -7.423404     -2.029827      2.682990
  C      -6.568861     -2.585321      3.824344
  C      -7.432774     -3.022652      5.024201
  C      -6.602639     -3.437826      6.245313
  C      -7.271630     -4.403370      7.188398
  C      -7.779142     -5.625641      6.722144
  C      -8.376806     -6.538755      7.585362
  C      -8.486047     -6.272012      8.962001
  C      -9.137388     -7.235087      9.875713
  C      -9.059538     -8.620113      9.644531
  C      -9.676347     -9.526570     10.506199
  C     -10.385751     -9.067525     11.618664
  C     -10.471022     -7.695389     11.861596
  C      -9.853366     -6.790359     11.000578
  C      -7.960561     -5.056741      9.431780
  C      -7.370012     -4.141838      8.560723
  C      -1.222463     -5.078000      6.800381
  C      -2.685377     -4.625792      6.786383
  C      -3.476677     -4.993239      8.068688
  C      -3.061974     -6.254184      8.846965
  C      -4.014112     -6.511188      9.988443
  C      -4.072690     -5.639501     11.086056
  C      -4.995772     -5.833046     12.109956
  C      -5.894896     -6.913963     12.081486
  C      -6.889203     -7.107981     13.158533
  C      -7.253619     -8.396220     13.584416
  C      -8.193646     -8.575636     14.597891
  C      -8.792410     -7.470457     15.207207
  C      -8.441811     -6.182951     14.792968
  C      -7.500007     -6.004518     13.780590
  C      -5.820662     -7.797354     10.993096
  C      -4.901488     -7.593787      9.965200
  H       0.169551     -3.340568      2.134287
  H      -0.059562     -1.823132      1.241768
  H      -0.544997     -3.354792      0.496695
  H      -1.776808     -1.947425      2.933335
  H      -3.880064     -1.983147      1.597717
  H      -2.986777     -2.557874      0.186881
  H      -1.693991     -0.450919      0.082784
  H      -2.314168      0.046047      1.666121
  H      -4.784033      0.544419      1.941496
  H      -6.794219      1.504452      0.878100
  H      -6.228579      2.764451     -3.394205
  H      -8.261206      3.678799     -4.467556
  H     -10.506195      3.259342     -3.467768
  H     -10.692387      1.898688     -1.387192
  H      -8.662296      0.956884     -0.329943
  H      -5.051637      0.835954     -3.003719
  H      -3.028865     -0.093225     -1.935177
  H      -8.217413     -2.725933      2.377831
  H      -6.806477     -1.789124      1.805449
  H      -7.913183     -1.104406      3.017110
  H      -5.903734     -1.778496      4.163548
  H      -8.088474     -3.849408      4.709839
  H      -8.104841     -2.191094      5.287898
  H      -6.269924     -2.545928      6.798404
  H      -5.677949     -3.922497      5.875172
  H      -7.724168     -5.863311      5.656360
  H      -8.791853     -7.464402      7.182876
  H      -8.485618     -8.991719      8.793410
  H      -9.594586    -10.597928     10.313378
  H     -10.863460     -9.775912     12.297185
  H     -11.016985     -7.327184     12.731189
  H      -9.941555     -5.719886     11.192601
  H      -7.994221     -4.836138     10.499774
  H      -6.964574     -3.206539      8.954190
  H      -0.706835     -4.719597      5.898047
  H      -0.707110     -4.664760      7.679015
  H      -1.123518     -6.170974      6.844276
  H      -2.685590     -3.530064      6.732178
  H      -3.397132     -4.138340      8.758309
  H      -4.546045     -5.060787      7.815921
  H      -2.038550     -6.126062      9.234257
  H      -3.038774     -7.138033      8.192317
  H      -3.376921     -4.798490     11.146802
  H      -5.003537     -5.150853     12.962122
  H      -6.779968     -9.266445     13.126522
  H      -8.457564     -9.585545     14.916948
  H      -9.528301     -7.611230     16.000574
  H      -8.909927     -5.312472     15.256716
  H      -7.248990     -4.995259     13.448154
  H      -6.518963     -8.633026     10.932153
  H      -4.879839     -8.287489      9.120352
  N      -3.495797     -2.279581      4.744098
  N      -3.268599     -1.115987      5.319004
  H      -2.295069     -0.926960      5.568581
  H      -3.761645     -0.318634      4.909353
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668957591592
  N      -2.471671     -3.869988      2.604341
  C      -2.344774     -5.050691      1.750030
  C      -2.897044     -6.262137      2.480526
  N      -4.176296     -5.892699      3.136143
  C      -5.287021     -5.742364      2.162955
  C      -6.339135     -4.822978      2.751921
  N      -5.672101     -3.686671      3.385358
  Mo     -3.820479     -3.871077      4.043963
  N      -3.379642     -5.061307      5.551759
  C      -3.612078     -6.500211      5.441918
  C      -4.531083     -6.783295      4.266507
  H      -4.095919     -6.884471      6.354456
  H      -2.653783     -7.042710      5.340327
  H      -5.565812     -6.550774      4.551741
  H      -4.489500     -7.842177      3.959599
  H      -7.006124     -4.485354      1.942726
  H      -6.979246     -5.363441      3.473407
  H      -4.868830     -5.285690      1.256793
  H      -5.702700     -6.727661      1.893043
  H      -1.287815     -5.247127      1.507035
  H      -2.861258     -4.898641      0.782963
  H      -2.197802     -6.561928      3.272210
  H      -3.040192     -7.120242      1.802386
  C      -0.503511     -2.808078      1.447186
  C      -1.887723     -2.621999      2.067933
  C      -2.893081     -1.961388      1.108466
  C      -2.572814     -0.504113      0.744267
  C      -3.759467      0.148303      0.082948
  C      -4.842465      0.598036      0.852633
  C      -5.981564      1.130871      0.255840
  C      -6.083702      1.234578     -1.143150
  C      -7.295941      1.793774     -1.780279
  C      -7.207469      2.563044     -2.953671
  C      -8.351683      3.088535     -3.552815
  C      -9.610239      2.855869     -2.992881
  C      -9.713773      2.093066     -1.827302
  C      -8.569299      1.568598     -1.227862
  C      -4.995025      0.790293     -1.912397
  C      -3.856309      0.257317     -1.309599
  C      -7.425180     -2.035258      2.680631
  C      -6.569370     -2.588956      3.822082
  C      -7.432895     -3.025485      5.022637
  C      -6.602818     -3.438981      6.244574
  C      -7.272303     -4.403975      7.187818
  C      -7.775497     -5.628424      6.722333
  C      -8.373562     -6.541358      7.585388
  C      -8.487669     -6.272523      8.961252
  C      -9.138799     -7.235789      9.874818
  C      -9.058627     -8.620856      9.644543
  C      -9.675154     -9.527887     10.505685
  C     -10.386802     -9.069465     11.616974
  C     -10.474397     -7.697323     11.859059
  C      -9.857033     -6.791752     10.998566
  C      -7.966899     -5.054934      9.430175
  C      -7.375878     -4.140156      8.559197
  C      -1.221938     -5.075799      6.799788
  C      -2.685139     -4.624408      6.785587
  C      -3.475891     -4.991734      8.068303
  C      -3.061528     -6.253024      8.846337
  C      -4.013523     -6.509428      9.988198
  C      -4.071074     -5.637848     11.086049
  C      -4.993972     -5.830834     12.110217
  C      -5.893956     -6.911069     12.081755
  C      -6.888332     -7.104243     13.158932
  C      -7.254375     -8.392107     13.584550
  C      -8.194702     -8.570577     14.597884
  C      -8.792144     -7.464817     15.207468
  C      -8.439836     -6.177702     14.793631
  C      -7.497790     -6.000190     13.781281
  C      -5.820773     -7.794356     10.993063
  C      -4.901741     -7.591358      9.964926
  H       0.170616     -3.341213      2.132744
  H      -0.060348     -1.824843      1.238730
  H      -0.545223     -3.357565      0.495720
  H      -1.775759     -1.949644      2.932755
  H      -3.880024     -1.985585      1.598246
  H      -2.987194     -2.559327      0.186747
  H      -1.695160     -0.452014      0.083094
  H      -2.314553      0.044009      1.667137
  H      -4.786659      0.537813      1.943510
  H      -6.796633      1.499500      0.881354
  H      -6.227535      2.773353     -3.385931
  H      -8.259289      3.691003     -4.457995
  H     -10.505278      3.267008     -3.462144
  H     -10.693241      1.898641     -1.386737
  H      -8.663934      0.953888     -0.330700
  H      -5.051072      0.842262     -3.001081
  H      -3.028663     -0.088977     -1.933694
  H      -8.218631     -2.732729      2.377009
  H      -6.809157     -1.794938      1.802291
  H      -7.915736     -1.110084      3.014326
  H      -5.904737     -1.781274      4.160214
  H      -8.087720     -3.853270      4.709009
  H      -8.105804     -2.194254      5.285292
  H      -6.271000     -2.546419      6.797127
  H      -5.678212     -3.924063      5.874967
  H      -7.716907     -5.867720      5.657074
  H      -8.785020     -7.468721      7.183092
  H      -8.483067     -8.992325      8.794447
  H      -9.591610    -10.599150     10.313315
  H     -10.864369     -9.778280     12.295087
  H     -11.022173     -7.329410     12.727653
  H      -9.947527     -5.721421     11.190055
  H      -8.004452     -4.832037     10.497556
  H      -6.974219     -3.203054      8.952279
  H      -0.706751     -4.717482      5.897142
  H      -0.706926     -4.661642      7.678278
  H      -1.122152     -6.168736      6.844213
  H      -2.685700     -3.528687      6.731023
  H      -3.395585     -4.136879      8.758005
  H      -4.545403     -5.058828      7.815815
  H      -2.037835     -6.125640      9.233329
  H      -3.039409     -7.136914      8.191609
  H      -3.374492     -4.797472     11.146604
  H      -5.000976     -5.148838     12.962623
  H      -6.781805     -9.262784     13.126477
  H      -8.460015     -9.580217     14.916569
  H      -9.528312     -7.604916     16.000687
  H      -8.906772     -5.306805     15.257672
  H      -7.245657     -4.991177     13.448948
  H      -6.520072     -8.629246     10.932265
  H      -4.880958     -8.284800      9.119770
  N      -3.496336     -2.280667      4.741595
  N      -3.267640     -1.117001      5.315363
  H      -2.292960     -0.926328      5.559116
  H      -3.765062     -0.320557      4.909350
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668959527584
  N      -2.471299     -3.873288      2.602549
  C      -2.344655     -5.054006      1.748325
  C      -2.895988     -6.265300      2.479945
  N      -4.174988     -5.895775      3.136117
  C      -5.286600     -5.747155      2.163503
  C      -6.339109     -4.827958      2.752580
  N      -5.672333     -3.690499      3.384305
  Mo     -3.820342     -3.873332      4.041999
  N      -3.378933     -5.061259      5.551223
  C      -3.609774     -6.500582      5.442586
  C      -4.528615     -6.785756      4.267432
  H      -4.093185     -6.884505      6.355474
  H      -2.651019     -7.042325      5.341268
  H      -5.563624     -6.554334      4.552392
  H      -4.485541     -7.844929      3.961706
  H      -7.007118     -4.491945      1.943532
  H      -6.978003     -5.368354      3.475207
  H      -4.869497     -5.290997      1.256567
  H      -5.701936     -6.732937      1.894780
  H      -1.287897     -5.250406      1.504380
  H      -2.862151     -4.902626      0.781684
  H      -2.196044     -6.564303      3.271311
  H      -3.039371     -7.123874      1.802457
  C      -0.504487     -2.811100      1.443197
  C      -1.887681     -2.624986      2.066232
  C      -2.894207     -1.963153      1.108688
  C      -2.573975     -0.505789      0.745033
  C      -3.760740      0.147366      0.084596
  C      -4.844653      0.594352      0.854646
  C      -5.983438      1.128515      0.258439
  C      -6.084222      1.236499     -1.140312
  C      -7.295896      1.797556     -1.776968
  C      -7.206028      2.571772     -2.947037
  C      -8.349650      3.099172     -3.545709
  C      -9.608903      2.863408     -2.988630
  C      -9.713782      2.095646     -1.826386
  C      -8.569897      1.569331     -1.227355
  C      -4.994741      0.794852     -1.909945
  C      -3.856374      0.260420     -1.307717
  C      -7.427625     -2.041222      2.680319
  C      -6.569720     -2.592999      3.821251
  C      -7.432100     -3.028666      5.022992
  C      -6.601610     -3.440902      6.245128
  C      -7.271495     -4.405574      7.188471
  C      -7.771435     -5.631711      6.723591
  C      -8.369939     -6.544463      7.586489
  C      -8.488024     -6.274027      8.961711
  C      -9.139460     -7.237292      9.874944
  C      -9.056686     -8.622460      9.646036
  C      -9.673391     -9.529972     10.506500
  C     -10.388121     -9.071993     11.615947
  C     -10.478363     -7.699780     11.856673
  C      -9.860699     -6.793739     10.996922
  C      -7.970759     -5.054737      9.430008
  C      -7.379056     -4.140127      8.559145
  C      -1.221005     -5.072257      6.799216
  C      -2.684780     -4.622590      6.784552
  C      -3.474845     -4.989478      8.067824
  C      -3.059812     -6.249889      8.846750
  C      -4.012220     -6.506014      9.988416
  C      -4.070798     -5.633763     11.085613
  C      -4.994151     -5.826549     12.109380
  C      -5.893721     -6.907134     12.081005
  C      -6.888733     -7.099914     13.157654
  C      -7.255671     -8.387561     13.583130
  C      -8.196827     -8.565470     14.595774
  C      -8.794130     -7.459379     15.205031
  C      -8.440858     -6.172490     14.791426
  C      -7.498150     -5.995536     13.779550
  C      -5.819563     -7.791078     10.992913
  C      -4.899929     -7.588397      9.965266
  H       0.171046     -3.343457      2.127914
  H      -0.062072     -1.827954      1.232997
  H      -0.547705     -3.361301      0.492279
  H      -1.773916     -1.953308      2.931332
  H      -3.880501     -1.987497      1.599880
  H      -2.989833     -2.560587      0.186816
  H      -1.696826     -0.453752      0.083163
  H      -2.314962      0.041746      1.668019
  H      -4.789867      0.530816      1.945396
  H      -6.799327      1.494751      0.884315
  H      -6.225569      2.784394     -3.376981
  H      -8.256189      3.705574     -4.448201
  H     -10.503486      3.275998     -3.457522
  H     -10.693779      1.898725     -1.388105
  H      -8.665472      0.950873     -0.332836
  H      -5.049820      0.850118     -2.998527
  H      -3.028092     -0.083783     -1.932142
  H      -8.220715     -2.740156      2.379020
  H      -6.813224     -1.801371      1.800704
  H      -7.918664     -1.116312      3.013953
  H      -5.905334     -1.784430      4.157757
  H      -8.086370     -3.857264      4.710261
  H      -8.105348     -2.197609      5.285035
  H      -6.270352     -2.547959      6.797320
  H      -5.677415     -3.926543      5.875607
  H      -7.710085     -5.872428      5.658791
  H      -8.778690     -7.473061      7.184256
  H      -8.478862     -8.993973      8.797532
  H      -9.587726    -10.601224     10.315013
  H     -10.865851     -9.781213     12.293519
  H     -11.028642     -7.331925     12.723689
  H      -9.953621     -5.723494     11.187605
  H      -8.011375     -4.829869     10.496871
  H      -6.980226     -3.201731      8.952077
  H      -0.706355     -4.714171      5.896192
  H      -0.706726     -4.656518      7.677349
  H      -1.119813     -6.164993      6.844653
  H      -2.686444     -3.526927      6.729277
  H      -3.394487     -4.134131      8.756828
  H      -4.544349     -5.057208      7.815723
  H      -2.036367     -6.121690      9.233914
  H      -3.037299     -7.134233      8.192746
  H      -3.374522     -4.793114     11.145785
  H      -5.002074     -5.144099     12.961366
  H      -6.783267     -9.258485     13.125333
  H      -8.463018     -9.574948     14.914180
  H      -9.530937     -7.599107     15.997733
  H      -8.907541     -5.301349     15.255326
  H      -7.245394     -4.986652     13.447219
  H      -6.518726     -8.626108     10.932448
  H      -4.878323     -8.282230      9.120516
  N      -3.496123     -2.282528      4.738604
  N      -3.265611     -1.119047      5.311734
  H      -2.289340     -0.925901      5.547259
  H      -3.769114     -0.323609      4.911414
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668961346003
  N      -2.471206     -3.875722      2.601112
  C      -2.344981     -5.056643      1.747232
  C      -2.895561     -6.267555      2.480155
  N      -4.174284     -5.897703      3.136689
  C      -5.286669     -5.750394      2.164652
  C      -6.339421     -4.831416      2.753949
  N      -5.672868     -3.692835      3.383993
  Mo     -3.820452     -3.874440      4.040465
  N      -3.378934     -5.060021      5.551360
  C      -3.608372     -6.499707      5.443922
  C      -4.527036     -6.786786      4.269061
  H      -4.091511     -6.883294      6.357099
  H      -2.649155     -7.040697      5.342982
  H      -5.562248     -6.556106      4.553713
  H      -4.482835     -7.846278      3.964549
  H      -7.008577     -4.496862      1.945238
  H      -6.977049     -5.371827      3.477691
  H      -4.870443     -5.294633      1.257103
  H      -5.701774     -6.736550      1.896870
  H      -1.288438     -5.253111      1.502397
  H      -2.863510     -4.906048      0.781013
  H      -2.195087     -6.565733      3.271366
  H      -3.039192     -7.126686      1.803426
  C      -0.505525     -2.813866      1.439435
  C      -1.887713     -2.627339      2.064531
  C      -2.895325     -1.964580      1.108644
  C      -2.575238     -0.507181      0.745243
  C      -3.761934      0.146375      0.084972
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  C      -5.985764      1.125050      0.258422
  C      -6.084255      1.237610     -1.140126
  C      -7.295190      1.800168     -1.776949
  C      -7.203473      2.579835     -2.943285
  C      -8.346312      3.108928     -3.542005
  C      -9.606520      2.869330     -2.988733
  C      -9.713203      2.096051     -1.830274
  C      -8.570108      1.568114     -1.231115
  C      -4.993218      0.799343     -1.909477
  C      -3.855402      0.263817     -1.307140
  C      -7.429675     -2.045147      2.680580
  C      -6.570280     -2.595496      3.821166
  C      -7.431657     -3.030491      5.023845
  C      -6.600755     -3.441821      6.245987
  C      -7.270948     -4.406223      7.189505
  C      -7.770005     -5.632931      6.725054
  C      -8.368733     -6.545393      7.588059
  C      -8.488132     -6.274273      8.963004
  C      -9.139844     -7.237312      9.876157
  C      -9.056284     -8.622464      9.647786
  C      -9.673229     -9.530034     10.507987
  C     -10.389152     -9.072139     11.616736
  C     -10.480207     -7.699958     11.856892
  C      -9.862210     -6.793841     10.997430
  C      -7.971899     -5.054440      9.430901
  C      -7.379782     -4.140087      8.559936
  C      -1.221079     -5.067550      6.799401
  C      -2.685465     -4.619746      6.784455
  C      -3.474812     -4.986940      8.068094
  C      -3.058901     -6.247087      8.847050
  C      -4.011408     -6.503823      9.988550
  C      -4.070344     -5.632019     11.086068
  C      -4.993863     -5.825358     12.109564
  C      -5.893255     -6.906082     12.080584
  C      -6.888426     -7.099409     13.156972
  C      -7.255351     -8.387218     13.581893
  C      -8.196909     -8.565559     14.594058
  C      -8.794688     -7.459828     15.203462
  C      -8.441421     -6.172774     14.790432
  C      -7.498330     -5.995359     13.779000
  C      -5.818752     -7.789617     10.992144
  C      -4.898959     -7.586376      9.964743
  H       0.171148     -3.345733      2.123441
  H      -0.063526     -1.830891      1.227709
  H      -0.550275     -3.364773      0.488977
  H      -1.772238     -1.956179      2.929840
  H      -3.881022     -1.989048      1.601101
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  H      -6.803049      1.488479      0.884114
  H      -6.222277      2.795334     -3.370103
  H      -8.251464      3.719686     -4.441440
  H     -10.500487      3.283239     -3.457648
  H     -10.693950      1.896060     -1.395055
  H      -8.666925      0.945444     -0.339628
  H      -5.046630      0.858207     -2.997962
  H      -3.025857     -0.077726     -1.931347
  H      -8.222600     -2.745049      2.381066
  H      -6.816403     -1.805808      1.800048
  H      -7.920897     -1.120322      3.014111
  H      -5.905955     -1.786310      4.156356
  H      -8.085492     -3.859673      4.711759
  H      -8.105042     -2.199485      5.285430
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  H      -7.707902     -5.874459      5.660486
  H      -8.776637     -7.474407      7.185934
  H      -8.477702     -8.994160      8.799872
  H      -9.586851    -10.601248     10.316843
  H     -10.866990     -9.781464     12.294102
  H     -11.031508     -7.331918     12.723221
  H      -9.955930     -5.723674     11.187902
  H      -8.013524     -4.828490     10.497503
  H      -6.981805     -3.201306      8.952832
  H      -0.706877     -4.709187      5.896232
  H      -0.707506     -4.650684      7.677438
  H      -1.118555     -6.160143      6.845297
  H      -2.688668     -3.524098      6.728811
  H      -3.394270     -4.131448      8.756934
  H      -4.544415     -5.055106      7.816446
  H      -2.035571     -6.118223      9.234360
  H      -3.035894     -7.131491      8.193109
  H      -3.374160     -4.791294     11.146527
  H      -5.002144     -5.143256     12.961866
  H      -6.782734     -9.257898     13.123904
  H      -8.463236     -9.575149     14.911917
  H      -9.531859     -7.599964     15.995737
  H      -8.908473     -5.301936     15.254435
  H      -7.245709     -4.986361     13.446990
  H      -6.517923     -8.624614     10.931280
  H      -4.877034     -8.279812      9.119655
  N      -3.495974     -2.283267      4.736102
  N      -3.263789     -1.120117      5.309082
  H      -2.285767     -0.923717      5.534686
  H      -3.774210     -0.325777      4.915471
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668965342192
  N      -2.472707     -3.879239      2.598708
  C      -2.347196     -5.060525      1.745412
  C      -2.896455     -6.270860      2.480318
  N      -4.174713     -5.900722      3.137492
  C      -5.288261     -5.755235      2.166465
  C      -6.341363     -4.836774      2.756097
  N      -5.675407     -3.696535      3.383803
  Mo     -3.822145     -3.875972      4.038042
  N      -3.379671     -5.058081      5.551263
  C      -3.607268     -6.498256      5.445773
  C      -4.525885     -6.788274      4.271604
  H      -4.089903     -6.881230      6.359473
  H      -2.647351     -7.038094      5.345407
  H      -5.561322     -6.558599      4.556107
  H      -4.480246     -7.848251      3.968910
  H      -7.012285     -4.504232      1.947995
  H      -6.977125     -5.377320      3.481396
  H      -4.873330     -5.299907      1.258089
  H      -5.702908     -6.741942      1.899932
  H      -1.290974     -5.256947      1.499206
  H      -2.867347     -4.911135      0.779861
  H      -2.195136     -6.567691      3.271299
  H      -3.040331     -7.130867      1.804747
  C      -0.507881     -2.818313      1.434549
  C      -1.888904     -2.630931      2.061886
  C      -2.897420     -1.966672      1.107901
  C      -2.577008     -0.509238      0.745365
  C      -3.763023      0.145447      0.084849
  C      -4.851279      0.583901      0.853669
  C      -5.988355      1.120939      0.256761
  C      -6.082644      1.240788     -1.141475
  C      -7.292017      1.806016     -1.778974
  C      -7.196827      2.593846     -2.939600
  C      -8.338068      3.125785     -3.538905
  C      -9.600007      2.880785     -2.991972
  C      -9.710109      2.099251     -1.839301
  C      -8.568624      1.568552     -1.239459
  C      -4.988959      0.807555     -1.909889
  C      -3.852449      0.269943     -1.306930
  C      -7.434736     -2.051326      2.681932
  C      -6.573253     -2.599946      3.821829
  C      -7.432801     -3.034913      5.025738
  C      -6.600657     -3.444755      6.247453
  C      -7.270382     -4.408976      7.191663
  C      -7.768105     -5.636593      6.728124
  C      -8.366522     -6.548763      7.591631
  C      -8.487184     -6.276450      8.966191
  C      -9.139011     -7.239101      9.879609
  C      -9.053501     -8.624351      9.652952
  C      -9.670799     -9.531635     10.513214
  C     -10.389132     -9.073346     11.620279
  C     -10.482115     -7.701080     11.858687
  C      -9.863608     -6.795203     10.999221
  C      -7.972284     -5.055759      9.433273
  C      -7.380189     -4.141736      8.561830
  C      -1.221807     -5.059992      6.799007
  C      -2.687155     -4.615253      6.783930
  C      -3.475178     -4.982795      8.068265
  C      -3.057121     -6.241854      8.847846
  C      -4.009675     -6.499792      9.989040
  C      -4.070324     -5.628005     11.086409
  C      -4.994188     -5.822427     12.109370
  C      -5.892267     -6.904225     12.079992
  C      -6.887871     -7.098654     13.155743
  C      -7.254021     -8.386812     13.580153
  C      -8.196063     -8.566102     14.591680
  C      -8.795125     -7.461090     15.201057
  C      -8.442656     -6.173668     14.788520
  C      -7.499149     -5.995289     13.777675
  C      -5.815954     -7.787814     10.991756
  C      -4.895822     -7.583525      9.964878
  H       0.169755     -3.350289      2.117527
  H      -0.065827     -1.835658      1.221672
  H      -0.554563     -3.369515      0.484363
  H      -1.771339     -1.960563      2.927557
  H      -3.882538     -1.991230      1.601577
  H      -2.995686     -2.563135      0.185623
  H      -1.699857     -0.456923      0.083517
  H      -2.317934      0.037369      1.668923
  H      -4.801347      0.511423      1.944115
  H      -6.807959      1.480256      0.881795
  H      -6.214277      2.813354     -3.361241
  H      -8.240609      3.742992     -4.433707
  H     -10.492719      3.296918     -3.461338
  H     -10.692223      1.894941     -1.409188
  H      -8.667862      0.939512     -0.352668
  H      -5.039311      0.872128     -2.998207
  H      -3.020735     -0.067609     -1.930406
  H      -8.227177     -2.752553      2.384228
  H      -6.822866     -1.811995      1.800440
  H      -7.926549     -1.126899      3.015637
  H      -5.909147     -1.789918      4.155489
  H      -8.085811     -3.865062      4.714551
  H      -8.106694     -2.204365      5.287185
  H      -6.269799     -2.551188      6.798710
  H      -5.676987     -3.931336      5.878107
  H      -7.705259     -5.879394      5.663897
  H      -8.773214     -7.478565      7.190065
  H      -8.473307     -8.996453      8.806319
  H      -9.582774    -10.602933     10.323449
  H     -10.867177     -9.782525     12.297632
  H     -11.035434     -7.332492     12.723525
  H      -9.958883     -5.724980     11.188478
  H      -8.014830     -4.828433     10.499557
  H      -6.983262     -3.202344      8.954372
  H      -0.708421     -4.701315      5.895491
  H      -0.709056     -4.641329      7.676684
  H      -1.117256     -6.152349      6.845737
  H      -2.692998     -3.519647      6.727452
  H      -3.394901     -4.126750      8.756421
  H      -4.544869     -5.052381      7.817510
  H      -2.034179     -6.110930      9.235404
  H      -3.032365     -7.126566      8.194424
  H      -3.375233     -4.786389     11.147013
  H      -5.003881     -5.140248     12.961578
  H      -6.780498     -9.256980     13.122196
  H      -8.461904     -9.575934     14.909070
  H      -9.532665     -7.602013     15.992844
  H      -8.910746     -5.303372     15.252499
  H      -7.247170     -4.986018     13.446060
  H      -6.513996     -8.623714     10.930630
  H      -4.872407     -8.277035      9.119916
  N      -3.497284     -2.284350      4.732423
  N      -3.262523     -1.121925      5.305706
  H      -2.281850     -0.919576      5.514164
  H      -3.785114     -0.329459      4.924527
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668971532878
  N      -2.476852     -3.884481      2.594996
  C      -2.352203     -5.066562      1.742947
  C      -2.899290     -6.275850      2.481122
  N      -4.176963     -5.905359      3.139017
  C      -5.292052     -5.762960      2.169282
  C      -6.346048     -4.845553      2.758842
  N      -5.681674     -3.702614      3.383230
  Mo     -3.826997     -3.877817      4.033900
  N      -3.382485     -5.053984      5.551135
  C      -3.607217     -6.494925      5.449115
  C      -4.525575     -6.790125      4.276095
  H      -4.089102     -6.876646      6.363746
  H      -2.646070     -7.032807      5.350106
  H      -5.561383     -6.562013      4.560351
  H      -4.477711     -7.850909      3.976501
  H      -7.019404     -4.516154      1.951453
  H      -6.979222     -5.386322      3.486255
  H      -4.878868     -5.308237      1.259787
  H      -5.705541     -6.750657      1.904553
  H      -1.296382     -5.262695      1.494920
  H      -2.874647     -4.919356      0.778279
  H      -2.196744     -6.570221      3.271960
  H      -3.043261     -7.137459      1.807605
  C      -0.512049     -2.825522      1.428771
  C      -1.891981     -2.636555      2.057973
  C      -2.900767     -1.970280      1.105583
  C      -2.579609     -0.512616      0.745261
  C      -3.763867      0.144237      0.083528
  C      -4.857404      0.573649      0.849943
  C      -5.991877      1.114256      0.251291
  C      -6.077859      1.247212     -1.146317
  C      -7.283998      1.817331     -1.785627
  C      -7.182004      2.619398     -2.935970
  C      -8.319992      3.156493     -3.536900
  C      -9.585280      2.902299     -3.001973
  C      -9.702110      2.106397     -1.859719
  C      -8.563894      1.570686     -1.258091
  C      -4.979013      0.822913     -1.912271
  C      -3.845260      0.281432     -1.307556
  C      -7.445188     -2.061505      2.684125
  C      -6.580858     -2.607843      3.822991
  C      -7.437430     -3.043769      5.028491
  C      -6.602934     -3.451122      6.249303
  C      -7.271136     -4.415159      7.195026
  C      -7.767344     -5.643921      6.733120
  C      -8.364707     -6.555662      7.597790
  C      -8.485969     -6.281606      8.971892
  C      -9.137312     -7.243679      9.886271
  C      -9.049165     -8.629091      9.662234
  C      -9.666538     -9.535632     10.523284
  C     -10.387546     -9.076410     11.628330
  C     -10.483053     -7.703993     11.864101
  C      -9.864296     -6.798779     11.003910
  C      -7.972503     -5.059790      9.437465
  C      -7.381215     -4.146259      8.564893
  C      -1.224575     -5.046076      6.797907
  C      -2.691580     -4.606792      6.783042
  C      -3.477105     -4.975394      8.068548
  C      -3.055006     -6.232833      8.848747
  C      -4.006877     -6.493163      9.989937
  C      -4.069766     -5.621593     11.087308
  C      -4.993524     -5.818076     12.109972
  C      -5.889250     -6.901809     12.080394
  C      -6.884891     -7.098383     13.155704
  C      -7.249002     -8.387279     13.579485
  C      -8.191051     -8.568540     14.590645
  C      -8.792217     -7.464943     15.200337
  C      -8.441865     -6.176769     14.788361
  C      -7.498379     -5.996394     13.777913
  C      -5.810471     -7.785311     10.992283
  C      -4.890550     -7.578948      9.965631
  H       0.166088     -3.358221      2.110764
  H      -0.069288     -1.843365      1.215192
  H      -0.560768     -3.376736      0.478648
  H      -1.772242     -1.967100      2.924101
  H      -3.885624     -1.995261      1.599783
  H      -2.999659     -2.565452      0.182494
  H      -1.701408     -0.459497      0.084886
  H      -2.321707      0.032610      1.670031
  H      -4.813686      0.491503      1.939977
  H      -6.815906      1.466382      0.874593
  H      -6.196835      2.845755     -3.347804
  H      -8.217410      3.784892     -4.423367
  H     -10.475433      3.322484     -3.472609
  H     -10.686874      1.894803     -1.439233
  H      -8.667977      0.930559     -0.379755
  H      -5.023226      0.897748     -3.000209
  H      -3.009291     -0.048977     -1.929131
  H      -8.236506     -2.764690      2.388096
  H      -6.834951     -1.821374      1.801731
  H      -7.938417     -1.138010      3.018268
  H      -5.917335     -1.796543      4.154869
  H      -8.088953     -3.875513      4.718589
  H      -8.112582     -2.214398      5.290217
  H      -6.272437     -2.556751      6.799422
  H      -5.679082     -3.937486      5.880112
  H      -7.704295     -5.888432      5.669314
  H      -8.770089     -7.486537      7.197474
  H      -8.467211     -9.001795      8.817047
  H      -9.576340    -10.607097     10.335746
  H     -10.865592     -9.785113     12.306194
  H     -11.038570     -7.334496     12.727212
  H      -9.961441     -5.728392     11.191129
  H      -8.015483     -4.830793     10.503381
  H      -6.985360     -3.206057      8.956540
  H      -0.712794     -4.686732      5.893737
  H      -0.712895     -4.624519      7.674845
  H      -1.116532     -6.138030      6.845900
  H      -2.702174     -3.511262      6.725108
  H      -3.397503     -4.118550      8.755820
  H      -4.547011     -5.047514      7.819449
  H      -2.032517     -6.098313      9.236298
  H      -3.027237     -7.117906      8.195927
  H      -3.376604     -4.778391     11.148033
  H      -5.004953     -5.135881     12.962159
  H      -6.773936     -9.256441     13.121286
  H      -8.455408     -9.578903     14.907488
  H      -9.529772     -7.607429     15.991821
  H      -8.911761     -5.307560     15.252493
  H      -7.248042     -4.986586     13.446853
  H      -6.506413     -8.622921     10.930902
  H      -4.865141     -8.272526      9.120768
  N      -3.501928     -2.285473      4.726465
  N      -3.262980     -1.124579      5.300965
  H      -2.278414     -0.909950      5.476389
  H      -3.809204     -0.336285      4.945152
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668979272221
  N      -2.486982     -3.895039      2.587452
  C      -2.363668     -5.078902      1.738138
  C      -2.906572     -6.285947      2.482791
  N      -4.183293     -5.914714      3.141741
  C      -5.300894     -5.778717      2.173962
  C      -6.357040     -4.863331      2.762330
  N      -5.696403     -3.715239      3.380953
  Mo     -3.838998     -3.881258      4.024882
  N      -3.389601     -5.045325      5.550122
  C      -3.609072     -6.487718      5.455428
  C      -4.526906     -6.793582      4.284813
  H      -4.089480     -6.866429      6.372097
  H      -2.645589     -7.021962      5.359496
  H      -5.563414     -6.568319      4.568704
  H      -4.474943     -7.855988      3.991632
  H      -7.034270     -4.539934      1.955700
  H      -6.986001     -5.404253      3.493303
  H      -4.890656     -5.325347      1.262433
  H      -5.711707     -6.768471      1.912708
  H      -1.308499     -5.274358      1.487090
  H      -2.890045     -4.936157      0.774914
  H      -2.201731     -6.575231      3.273518
  H      -3.050505     -7.150909      1.813561
  C      -0.520172     -2.840596      1.420155
  C      -1.899125     -2.648218      2.050467
  C      -2.906563     -1.978252      1.099121
  C      -2.583312     -0.519917      0.744465
  C      -3.763471      0.142100      0.080234
  C      -4.867314      0.554008      0.841483
  C      -5.996210      1.102488      0.239480
  C      -6.065577      1.261855     -1.156343
  C      -7.264963      1.842294     -1.799063
  C      -7.149385      2.672081     -2.928461
  C      -8.280660      3.219740     -3.532564
  C      -9.552473      2.948203     -3.021973
  C      -9.682747      2.124416     -1.900885
  C      -8.551259      1.578425     -1.295774
  C      -4.956676      0.854840     -1.916978
  C      -3.828769      0.304894     -1.308915
  C      -7.468692     -2.082625      2.688047
  C      -6.599164     -2.625024      3.824820
  C      -7.449880     -3.064361      5.032826
  C      -6.610363     -3.466588      6.251710
  C      -7.274492     -4.430391      7.200881
  C      -7.766532     -5.662043      6.742602
  C      -8.361017     -6.573178      7.609907
  C      -8.483662     -6.295074      8.983010
  C      -9.133170     -7.256217      9.899810
  C      -9.038841     -8.642069      9.681629
  C      -9.655805     -9.547126     10.544657
  C     -10.382330     -9.085928     11.645395
  C     -10.483695     -7.713076     11.875387
  C      -9.865101     -6.809217     11.013331
  C      -7.974152     -5.070295      9.445137
  C      -7.385384     -4.157585      8.569982
  C      -1.231484     -5.017225      6.794329
  C      -2.701796     -4.589174      6.780265
  C      -3.482005     -4.959848      8.068239
  C      -3.051285     -6.213558      8.850028
  C      -4.001179     -6.478465      9.991721
  C      -4.068745     -5.606512     11.088463
  C      -4.991761     -5.806949     12.111056
  C      -5.882078     -6.895142     12.082231
  C      -6.877382     -7.095753     13.157108
  C      -7.236810     -8.386046     13.580480
  C      -8.178283     -8.571048     14.591509
  C      -8.783561     -7.470039     15.201582
  C      -8.438031     -6.180457     14.789903
  C      -7.495202     -5.996334     13.779609
  C      -5.798162     -7.779206     10.995001
  C      -4.879138     -7.568914      9.968348
  H       0.157366     -3.375427      2.101181
  H      -0.075150     -1.859428      1.206755
  H      -0.571276     -3.391139      0.469704
  H      -1.776755     -1.979974      2.917193
  H      -3.891899     -2.004269      1.592314
  H      -3.004645     -2.570484      0.174015
  H      -1.702481     -0.464865      0.087796
  H      -2.328215      0.021807      1.672198
  H      -4.836068      0.452397      1.930299
  H      -6.828846      1.440626      0.859073
  H      -6.159128      2.911328     -3.320470
  H      -8.167847      3.869840     -4.402111
  H     -10.437353      3.376662     -3.495127
  H     -10.672659      1.899159     -1.499878
  H      -8.665112      0.916794     -0.434606
  H      -4.988550      0.950262     -3.003756
  H      -2.984510     -0.011663     -1.926412
  H      -8.256978     -2.789827      2.393576
  H      -6.861074     -1.839396      1.804685
  H      -7.965793     -1.161700      3.023531
  H      -5.937416     -1.811151      4.154260
  H      -8.098109     -3.899426      4.725139
  H      -8.128344     -2.238123      5.295841
  H      -6.281120     -2.570276      6.799477
  H      -5.685429     -3.951266      5.882871
  H      -7.702751     -5.910029      5.679646
  H      -8.763058     -7.506755      7.212545
  H      -8.453049     -9.015767      8.839496
  H      -9.560759    -10.619002     10.362070
  H     -10.860156     -9.793586     12.324542
  H     -11.043669     -7.341964     12.734989
  H      -9.966577     -5.738385     11.195701
  H      -8.018249     -4.838001     10.510304
  H      -6.992465     -3.215141      8.959207
  H      -0.723274     -4.656577      5.888634
  H      -0.721652     -4.589809      7.669540
  H      -1.116211     -6.108324      6.844894
  H      -2.721857     -3.493880      6.719103
  H      -3.404463     -4.101223      8.753546
  H      -4.552253     -5.037663      7.822506
  H      -2.029659     -6.071320      9.237102
  H      -3.017281     -7.099506      8.198725
  H      -3.380050     -4.759634     11.148725
  H      -5.006695     -5.124071     12.962634
  H      -6.758525     -9.253323     13.122140
  H      -8.439045     -9.582425     14.907996
  H      -9.520632     -7.615402     15.992997
  H      -8.911416     -5.313218     15.254193
  H      -7.248549     -4.985509     13.449063
  H      -6.489254     -8.620819     10.933908
  H      -4.849682     -8.263264      9.124238
  N      -3.514062     -2.287475      4.714194
  N      -3.266809     -1.130148      5.292062
  H      -2.278654     -0.886658      5.394803
  H      -3.862797     -0.353355      4.995856
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668984576400
  N      -2.485174     -3.891039      2.590262
  C      -2.361310     -5.074812      1.740670
  C      -2.906425     -6.282037      2.483333
  N      -4.183734     -5.910394      3.141008
  C      -5.299556     -5.771906      2.171628
  C      -6.355077     -4.855411      2.759083
  N      -5.693571     -3.709332      3.380544
  Mo     -3.837289     -3.878349      4.027289
  N      -3.390054     -5.046051      5.550521
  C      -3.611976     -6.487893      5.453850
  C      -4.529859     -6.790368      4.282387
  H      -4.093249     -6.866985      6.369894
  H      -2.649437     -7.023793      5.357605
  H      -5.566037     -6.563215      4.566264
  H      -4.480184     -7.852412      3.987589
  H      -7.029942     -4.529571      1.951487
  H      -6.986602     -5.395850      3.488171
  H      -4.887253     -5.318316      1.261164
  H      -5.711280     -6.760839      1.908820
  H      -1.305793     -5.270791      1.491504
  H      -2.885547     -4.930787      0.776493
  H      -2.202878     -6.572884      3.274630
  H      -3.050195     -7.146185      1.813019
  C      -0.516589     -2.836634      1.426160
  C      -1.897073     -2.644515      2.053242
  C      -2.902904     -1.976353      1.099064
  C      -2.579662     -0.518178      0.743206
  C      -3.760623      0.142684      0.079450
  C      -4.861284      0.560230      0.842214
  C      -5.991739      1.106379      0.241069
  C      -6.066157      1.257479     -1.155403
  C      -7.267651      1.834433     -1.797212
  C      -7.156350      2.655402     -2.933389
  C      -8.289787      3.199301     -3.536759
  C      -9.559652      2.932888     -3.018604
  C      -9.685716      2.118025     -1.890630
  C      -8.552044      1.575726     -1.286359
  C      -4.960312      0.845001     -1.917545
  C      -3.830740      0.297549     -1.310346
  C      -7.462292     -2.073297      2.685580
  C      -6.595982     -2.618374      3.823460
  C      -7.449468     -3.058197      5.029432
  C      -6.611858     -3.462902      6.248883
  C      -7.276586     -4.426980      7.197192
  C      -7.773079     -5.656308      6.737532
  C      -8.367485     -6.567800      7.604585
  C      -8.485252     -6.292293      8.978687
  C      -9.134114     -7.253891      9.895539
  C      -9.043556     -8.639621      9.674427
  C      -9.659597     -9.544943     10.537832
  C     -10.381211     -9.084107     11.641881
  C     -10.478786     -7.711353     11.874857
  C      -9.861315     -6.807278     11.012347
  C      -7.971258     -5.069781      9.442077
  C      -7.382926     -4.156720      8.567196
  C      -1.232343     -5.022929      6.795582
  C      -2.701913     -4.592466      6.781490
  C      -3.483538     -4.963533      8.068480
  C      -3.054439     -6.218386      8.849348
  C      -4.003873     -6.482667      9.991525
  C      -4.069254     -5.611288     11.088927
  C      -4.991445     -5.811262     12.112383
  C      -5.883013     -6.898446     12.083778
  C      -6.877189     -7.098773     13.159785
  C      -7.236405     -8.389072     13.583514
  C      -8.176732     -8.573942     14.595666
  C      -8.781056     -7.472659     15.206329
  C      -8.435706     -6.183099     14.794303
  C      -7.493898     -5.999138     13.782991
  C      -5.801493     -7.781775     10.995741
  C      -4.883292     -7.571898      9.968257
  H       0.159230     -3.371677      2.108707
  H      -0.071046     -1.855286      1.214324
  H      -0.565299     -3.386827      0.475370
  H      -1.777269     -1.974983      2.919287
  H      -3.889075     -2.001908      1.590499
  H      -2.999214     -2.569562      0.174424
  H      -1.699107     -0.463528      0.086147
  H      -2.324182      0.024332      1.670348
  H      -4.826281      0.464710      1.931441
  H      -6.821706      1.449022      0.861751
  H      -6.167615      2.890860     -3.331530
  H      -8.180207      3.842446     -4.411803
  H     -10.446232      3.358389     -3.491209
  H     -10.674092      1.896894     -1.483554
  H      -8.662878      0.920945     -0.419644
  H      -4.995890      0.933972     -3.004736
  H      -2.989003     -0.023417     -1.929007
  H      -8.251044     -2.778681      2.388034
  H      -6.852364     -1.829705      1.803877
  H      -7.958840     -1.151994      3.020922
  H      -5.934063     -1.805681      4.155404
  H      -8.098853     -3.891720      4.719987
  H      -8.127226     -2.231388      5.292841
  H      -6.282426     -2.567249      6.797745
  H      -5.686434     -3.946989      5.880311
  H      -7.712806     -5.901957      5.673811
  H      -8.773270     -7.499460      7.206499
  H      -8.461179     -9.012788      8.829700
  H      -9.567699    -10.616756     10.352951
  H     -10.858380     -9.791891     12.321379
  H     -11.034682     -7.340882     12.737323
  H      -9.959599     -5.736456     11.196825
  H      -8.011549     -4.840272     10.507997
  H      -6.986285     -3.216052      8.956932
  H      -0.723265     -4.661859      5.890547
  H      -0.721979     -4.597635      7.671496
  H      -1.118693     -6.114270      6.844679
  H      -2.719749     -3.497082      6.721424
  H      -3.406323     -4.105657      8.754783
  H      -4.553657     -5.040338      7.821663
  H      -2.032366     -6.077889      9.235957
  H      -3.021982     -7.103893      8.197338
  H      -3.379467     -4.765302     11.149289
  H      -5.004561     -5.128932     12.964446
  H      -6.758719     -9.256488     13.124697
  H      -8.437128     -9.585338     14.912567
  H      -9.517260     -7.617840     15.998597
  H      -8.908321     -5.315659     15.259063
  H      -7.247340     -4.988330     13.452179
  H      -6.493687     -8.622513     10.934667
  H      -4.855803     -8.265663      9.123580
  N      -3.512936     -2.285209      4.718332
  N      -3.269062     -1.127404      5.297105
  H      -2.281314     -0.890523      5.417408
  H      -3.853834     -0.347663      4.985976
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.668996196792
  N      -2.490889     -3.889692      2.591475
  C      -2.366495     -5.074425      1.743115
  C      -2.913455     -6.280541      2.485976
  N      -4.191348     -5.907419      3.141814
  C      -5.305101     -5.768711      2.170229
  C      -6.361102     -4.851050      2.754456
  N      -5.700459     -3.705811      3.378348
  Mo     -3.844500     -3.874183      4.026491
  N      -3.397253     -5.041256      5.550584
  C      -3.621013     -6.482891      5.455069
  C      -4.539080     -6.785665      4.283759
  H      -4.102719     -6.860426      6.371535
  H      -2.659051     -7.020106      5.359957
  H      -5.574932     -6.556488      4.567660
  H      -4.491425     -7.848073      3.990094
  H      -7.032972     -4.524120      1.944799
  H      -6.995670     -5.390335      3.481735
  H      -4.890527     -5.315973      1.260384
  H      -5.716733     -6.757541      1.907009
  H      -1.310574     -5.271003      1.496123
  H      -2.888562     -4.930643      0.777767
  H      -2.210934     -6.571297      3.278210
  H      -3.057062     -7.145243      1.816346
  C      -0.515652     -2.838619      1.436072
  C      -1.899668     -2.644665      2.054947
  C      -2.899546     -1.977820      1.093765
  C      -2.574283     -0.519300      0.740392
  C      -3.753294      0.143274      0.075011
  C      -4.854241      0.562408      0.836649
  C      -5.983464      1.109652      0.234253
  C      -6.056573      1.260352     -1.162369
  C      -7.257077      1.837675     -1.805515
  C      -7.144517      2.657366     -2.942462
  C      -8.277202      3.200958     -3.547430
  C      -9.547693      2.935578     -3.030151
  C      -9.675050      2.122198     -1.901288
  C      -8.542076      1.580228     -1.295462
  C      -4.950385      0.846488     -1.923249
  C      -3.821966      0.297923     -1.314825
  C      -7.469040     -2.069313      2.684736
  C      -6.605046     -2.617071      3.822831
  C      -7.459719     -3.060846      5.026335
  C      -6.622175     -3.466755      6.245396
  C      -7.284510     -4.431593      7.194335
  C      -7.785148     -5.659212      6.734660
  C      -8.376690     -6.571472      7.603073
  C      -8.486798     -6.298029      8.978304
  C      -9.132172     -7.260359      9.897075
  C      -9.043925     -8.646121      9.674112
  C      -9.656873     -9.551648     10.539552
  C     -10.372584     -9.090908     11.647367
  C     -10.467637     -7.718060     11.882394
  C      -9.853536     -6.813863     11.017792
  C      -7.968646     -5.076989      9.441459
  C      -7.383690     -4.163307      8.565291
  C      -1.239380     -5.015236      6.794130
  C      -2.709628     -4.587073      6.781523
  C      -3.489779     -4.960275      8.068580
  C      -3.057986     -6.215017      8.848239
  C      -4.004692     -6.481056      9.992196
  C      -4.068644     -5.610314     11.090321
  C      -4.988266     -5.811982     12.115833
  C      -5.878516     -6.900308     12.088652
  C      -6.869826     -7.102627     13.167012
  C      -7.225426     -8.393799     13.591414
  C      -8.162861     -8.580786     14.605932
  C      -8.767804     -7.480555     15.218059
  C      -8.426051     -6.190205     14.805367
  C      -7.486985     -6.004188     13.791813
  C      -5.798608     -7.782743     10.999721
  C      -4.882982     -7.571143      9.970261
  H       0.155171     -3.375137      2.122383
  H      -0.067382     -1.857610      1.227885
  H      -0.559377     -3.387955      0.484518
  H      -1.784744     -1.972791      2.919740
  H      -3.888766     -2.003320      1.578886
  H      -2.989693     -2.570752      0.168397
  H      -1.691794     -0.464268      0.085945
  H      -2.320748      0.021879      1.668874
  H      -4.820295      0.467164      1.925921
  H      -6.813578      1.453452      0.854148
  H      -6.155317      2.892056     -3.339950
  H      -8.166626      3.842956     -4.423156
  H     -10.433705      3.360759     -3.504097
  H     -10.663905      1.902071     -1.494815
  H      -8.654104      0.926582     -0.428065
  H      -4.984749      0.935123     -3.010513
  H      -2.979955     -0.024119     -1.932597
  H      -8.256026     -2.774318      2.381812
  H      -6.856784     -1.821879      1.805724
  H      -7.967875     -1.149658      3.021306
  H      -5.944537     -1.804681      4.158442
  H      -8.108973     -3.893803      4.714979
  H      -8.138709     -2.235521      5.291804
  H      -6.293880     -2.570840      6.794876
  H      -5.694843     -3.947553      5.877111
  H      -7.730415     -5.902562      5.670081
  H      -8.786326     -7.501794      7.205685
  H      -8.465509     -9.018441      8.826292
  H      -9.567279    -10.623534     10.353294
  H     -10.847651     -9.798664     12.328435
  H     -11.018634     -7.348417     12.748258
  H      -9.949438     -5.742861     11.203151
  H      -8.003233     -4.850424     10.508200
  H      -6.983383     -3.223711      8.953969
  H      -0.731657     -4.652397      5.889059
  H      -0.728598     -4.590458      7.670032
  H      -1.124044     -6.106513      6.841713
  H      -2.728723     -3.491670      6.721654
  H      -3.414492     -4.102831      8.755685
  H      -4.559912     -5.038869      7.822226
  H      -2.035364     -6.073251      9.233057
  H      -3.025207     -7.100093      8.195626
  H      -3.379848     -4.763480     11.150120
  H      -4.999954     -5.130127     12.968318
  H      -6.746914     -9.260295     13.131538
  H      -8.420050     -9.592860     14.923544
  H      -9.501777     -7.627211     16.012154
  H      -8.899162     -5.323593     15.271254
  H      -7.243222     -4.992806     13.460513
  H      -6.489788     -8.624430     10.939336
  H      -4.857000     -8.264331      9.125017
  N      -3.521608     -2.281293      4.718825
  N      -3.278907     -1.125122      5.301943
  H      -2.291219     -0.881281      5.407621
  H      -3.874398     -0.348472      5.002932
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669003477676
  N      -2.496344     -3.891809      2.590484
  C      -2.372022     -5.077738      1.743800
  C      -2.920014     -6.282161      2.488524
  N      -4.197938     -5.906782      3.143260
  C      -5.310710     -5.769646      2.170310
  C      -6.367432     -4.850910      2.751562
  N      -5.707728     -3.705405      3.376068
  Mo     -3.851366     -3.871677      4.023666
  N      -3.403413     -5.035402      5.550351
  C      -3.627842     -6.477171      5.457581
  C      -4.546153     -6.782296      4.286975
  H      -4.109549     -6.852519      6.374931
  H      -2.666129     -7.015134      5.363791
  H      -5.581831     -6.551912      4.570668
  H      -4.499241     -7.845398      3.995790
  H      -7.037342     -4.524403      1.940095
  H      -7.003796     -5.388971      3.478143
  H      -4.895070     -5.318505      1.260159
  H      -5.721993     -6.758909      1.908211
  H      -1.315968     -5.275115      1.497950
  H      -2.893112     -4.935068      0.777789
  H      -2.217781     -6.572017      3.281324
  H      -3.064263     -7.148054      1.820587
  C      -0.515920     -2.844456      1.440854
  C      -1.902221     -2.648253      2.053986
  C      -2.897503     -1.981817      1.087811
  C      -2.570615     -0.522815      0.737305
  C      -3.747832      0.141942      0.070967
  C      -4.850103      0.559810      0.831549
  C      -5.977704      1.109461      0.228361
  C      -6.047892      1.264108     -1.168002
  C      -7.246558      1.844107     -1.812083
  C      -7.130950      2.667269     -2.946206
  C      -8.261973      3.213191     -3.552127
  C      -9.533846      2.946691     -3.038678
  C      -9.664231      2.129958     -1.912606
  C      -8.532879      1.585713     -1.305802
  C      -4.940453      0.851530     -1.927735
  C      -3.813628      0.300427     -1.318536
  C      -7.478337     -2.070288      2.685526
  C      -6.614231     -2.619098      3.822962
  C      -7.468341     -3.065955      5.025473
  C      -6.629926     -3.471691      6.244022
  C      -7.290209     -4.437066      7.193661
  C      -7.791341     -5.664794      6.734638
  C      -8.380593     -6.577555      7.604155
  C      -8.487719     -6.304418      8.979735
  C      -9.130143     -7.267422      9.899905
  C      -9.041631     -8.653199      9.676376
  C      -9.651816     -9.559455     10.543043
  C     -10.364876     -9.099394     11.652771
  C     -10.460061     -7.726494     11.888523
  C      -9.848895     -6.821644     11.022666
  C      -7.969356     -5.083064      9.442028
  C      -7.386841     -4.168970      8.564808
  C      -1.245362     -5.003621      6.792425
  C      -2.716719     -4.578974      6.780790
  C      -3.494865     -4.953660      8.068434
  C      -3.059718     -6.207404      8.847821
  C      -4.004585     -6.475544      9.992808
  C      -4.069019     -5.605073     11.091163
  C      -4.986823     -5.808944     12.117896
  C      -5.874704     -6.899244     12.091683
  C      -6.863887     -7.104048     13.171573
  C      -7.215643     -8.396178     13.596399
  C      -8.151012     -8.585597     14.612401
  C      -8.757648     -7.486745     15.225538
  C      -8.419700     -6.195521     14.812472
  C      -7.482659     -6.007090     13.797409
  C      -5.794541     -7.781160     11.002327
  C      -4.880669     -7.567392      9.971734
  H       0.151445     -3.381235      2.130300
  H      -0.065710     -1.864025      1.233797
  H      -0.556419     -3.394351      0.489475
  H      -1.790124     -1.974550      2.917650
  H      -3.889070     -2.007648      1.568004
  H      -2.982850     -2.574067      0.161595
  H      -1.686698     -0.467315      0.084818
  H      -2.318455      0.016588      1.667213
  H      -4.818304      0.461660      1.920629
  H      -6.808801      1.452149      0.847584
  H      -6.140685      2.902807     -3.340621
  H      -8.149033      3.857875     -4.425564
  H     -10.418571      3.373623     -3.513421
  H     -10.654163      1.909039     -1.509119
  H      -8.647341      0.929574     -0.440614
  H      -4.972438      0.943222     -3.014826
  H      -2.970595     -0.020491     -1.935522
  H      -8.263310     -2.776264      2.379670
  H      -6.865654     -1.819237      1.807796
  H      -7.979762     -1.152632      3.023719
  H      -5.955066     -1.806284      4.160379
  H      -8.116851     -3.899289      4.713413
  H      -8.148788     -2.242220      5.292460
  H      -6.302970     -2.575220      6.793623
  H      -5.701272     -3.949968      5.875623
  H      -7.738802     -5.907472      5.669774
  H      -8.790879     -7.507953      7.207530
  H      -8.464894     -9.024744      8.827061
  H      -9.562324    -10.631325     10.356230
  H     -10.837963     -9.807565     12.334857
  H     -11.008900     -7.357745     12.756103
  H      -9.944854     -5.750643     11.208305
  H      -8.001914     -4.857160     10.508972
  H      -6.986136     -3.229057      8.952361
  H      -0.739320     -4.639434      5.886961
  H      -0.734829     -4.577886      7.668006
  H      -1.127365     -6.094641      6.839583
  H      -2.738011     -3.483622      6.720432
  H      -3.421405     -4.096060      8.755535
  H      -4.565017     -5.034660      7.822891
  H      -2.037005     -6.063397      9.231557
  H      -3.025625     -7.092396      8.195182
  H      -3.382007     -4.756747     11.150400
  H      -4.998728     -5.127300     12.970549
  H      -6.735616     -9.261502     13.135766
  H      -8.405038     -9.598397     14.930352
  H      -9.490030     -7.635249     16.020781
  H      -8.894053     -5.329994     15.279202
  H      -7.241910     -4.995048     13.465762
  H      -6.484117     -8.624248     10.942559
  H      -4.854545     -8.260273      9.126237
  N      -3.528869     -2.278696      4.715981
  N      -3.284665     -1.124759      5.303291
  H      -2.297361     -0.869364      5.382178
  H      -3.898191     -0.353568      5.027430
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669010934091
  N      -2.502172     -3.894680      2.588959
  C      -2.378601     -5.081946      1.744167
  C      -2.928050     -6.284129      2.491423
  N      -4.205490     -5.905254      3.145463
  C      -5.317735     -5.769867      2.171568
  C      -6.374832     -4.849575      2.750141
  N      -5.715492     -3.703848      3.374891
  Mo     -3.858269     -3.868501      4.020565
  N      -3.409952     -5.028102      5.550482
  C      -3.635197     -6.470035      5.460933
  C      -4.554199     -6.777573      4.291388
  H      -4.116732     -6.842942      6.379357
  H      -2.673910     -7.008987      5.368099
  H      -5.589590     -6.545737      4.574919
  H      -4.508080     -7.841505      4.003114
  H      -7.042899     -4.523556      1.936922
  H      -7.012796     -5.386293      3.476267
  H      -4.901381     -5.320878      1.260673
  H      -5.729151     -6.759563      1.911310
  H      -1.322608     -5.280771      1.499152
  H      -2.899054     -4.940485      0.777664
  H      -2.225959     -6.573317      3.284563
  H      -3.074011     -7.151320      1.825566
  C      -0.516834     -2.851979      1.443835
  C      -1.904910     -2.652794      2.052010
  C      -2.895876     -1.986384      1.081353
  C      -2.566993     -0.527138      0.733046
  C      -3.742300      0.139865      0.065592
  C      -4.845787      0.557000      0.824972
  C      -5.971610      1.109226      0.220829
  C      -6.038723      1.267451     -1.175301
  C      -7.235282      1.850504     -1.820590
  C      -7.116161      2.676912     -2.952006
  C      -8.245230      3.225606     -3.559096
  C      -9.518588      2.958643     -3.049577
  C      -9.652440      2.138759     -1.926199
  C      -8.523018      1.591793     -1.318176
  C      -4.930173      0.855538     -1.933780
  C      -3.805119      0.301724     -1.323640
  C      -7.488759     -2.070097      2.689355
  C      -6.623283     -2.619990      3.825251
  C      -7.476036     -3.069798      5.027361
  C      -6.636341     -3.475594      6.245020
  C      -7.294831     -4.441871      7.194828
  C      -7.795793     -5.669961      6.736190
  C      -8.382837     -6.583464      7.606439
  C      -8.488067     -6.310880      8.982308
  C      -9.127495     -7.274928      9.903375
  C      -9.038320     -8.660545      9.678701
  C      -9.645356     -9.568264     10.546052
  C     -10.355982     -9.109826     11.657957
  C     -10.451738     -7.737081     11.894972
  C      -9.843876     -6.830843     11.028377
  C      -7.970442     -5.088944      9.443998
  C      -7.390005     -4.174182      8.566123
  C      -1.251669     -4.990037      6.790800
  C      -2.724299     -4.569252      6.780340
  C      -3.500001     -4.945550      8.068859
  C      -3.061095     -6.198295      8.847738
  C      -4.004301     -6.469157      9.993526
  C      -4.069607     -5.599453     11.092450
  C      -4.985737     -5.806181     12.120113
  C      -5.870987     -6.898650     12.094171
  C      -6.858168     -7.106631     13.175289
  C      -7.205534     -8.399948     13.600213
  C      -8.139225     -8.592428     14.617166
  C      -8.748574     -7.495453     15.231127
  C      -8.414962     -6.203132     14.818023
  C      -7.479551     -6.011621     13.801973
  C      -5.790213     -7.779575     11.004030
  C      -4.877952     -7.562973      9.972574
  H       0.147629     -3.387928      2.136660
  H      -0.064950     -1.872480      1.235959
  H      -0.554830     -3.403862      0.493547
  H      -1.794620     -1.977316      2.914452
  H      -3.889597     -2.012107      1.557104
  H      -2.977097     -2.578208      0.154514
  H      -1.681894     -0.471901      0.082120
  H      -2.315825      0.010754      1.664099
  H      -4.816176      0.456146      1.913878
  H      -6.803631      1.451178      0.839256
  H      -6.124748      2.912760     -3.343330
  H      -8.129542      3.872843     -4.430314
  H     -10.401800      3.387661     -3.525277
  H     -10.643531      1.917471     -1.525794
  H      -8.640240      0.933311     -0.455130
  H      -4.959720      0.949927     -3.020726
  H      -2.961207     -0.018575     -1.939773
  H      -8.271779     -2.777434      2.381594
  H      -6.876775     -1.815164      1.812232
  H      -7.992659     -1.154752      3.030067
  H      -5.965164     -1.806717      4.163851
  H      -8.123726     -3.903632      4.714778
  H      -8.157651     -2.247549      5.295945
  H      -6.310646     -2.578854      6.795043
  H      -5.706908     -3.951699      5.875787
  H      -7.744783     -5.912024      5.671098
  H      -8.793002     -7.514094      7.210111
  H      -8.463224     -9.031020      8.827799
  H      -9.555545    -10.639932     10.358068
  H     -10.826620     -9.819007     12.340710
  H     -10.998667     -7.369676     12.764312
  H      -9.940440     -5.760080     11.215138
  H      -8.001794     -4.863264     10.511023
  H      -6.989636     -3.233820      8.953020
  H      -0.747617     -4.624306      5.884866
  H      -0.741608     -4.563083      7.666050
  H      -1.130635     -6.080745      6.837471
  H      -2.748050     -3.473940      6.719709
  H      -3.428048     -4.087783      8.755925
  H      -4.570240     -5.029048      7.824487
  H      -2.038378     -6.051953      9.230562
  H      -3.025594     -7.083094      8.194909
  H      -3.384541     -4.749517     11.151365
  H      -4.998363     -5.125138     12.973263
  H      -6.723338     -9.263703     13.138851
  H      -8.389781     -9.606101     14.935132
  H      -9.479697     -7.646401     16.027067
  H      -8.891321     -5.339084     15.285460
  H      -7.242323     -4.998776     13.470127
  H      -6.478244     -8.623980     10.944555
  H      -4.851323     -8.255090      9.126450
  N      -3.535255     -2.275737      4.713149
  N      -3.288495     -1.124863      5.305861
  H      -2.302806     -0.855439      5.352656
  H      -3.922375     -0.360439      5.058829
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669025524545
  N      -2.510596     -3.901516      2.584810
  C      -2.389791     -5.091564      1.743887
  C      -2.942606     -6.288722      2.496625
  N      -4.218430     -5.901830      3.149708
  C      -5.330225     -5.768882      2.174778
  C      -6.387066     -4.845214      2.749133
  N      -5.727560     -3.699231      3.373718
  Mo     -3.868317     -3.862356      4.013855
  N      -3.420987     -5.013386      5.550885
  C      -3.647902     -6.455616      5.467635
  C      -4.568343     -6.767534      4.300266
  H      -4.129362     -6.823817      6.387955
  H      -2.687459     -6.996446      5.376610
  H      -5.603105     -6.532504      4.583354
  H      -4.524054     -7.833095      4.017695
  H      -7.052381     -4.519911      1.933313
  H      -7.027516     -5.379418      3.474817
  H      -4.912723     -5.324161      1.262313
  H      -5.742763     -6.759059      1.918158
  H      -1.334278     -5.294030      1.499833
  H      -2.909778     -4.952498      0.776828
  H      -2.240850     -6.576931      3.290375
  H      -3.092884     -7.158450      1.835088
  C      -0.517999     -2.868459      1.443855
  C      -1.907781     -2.662919      2.045841
  C      -2.892731     -1.996227      1.069247
  C      -2.560215     -0.537153      0.722834
  C      -3.732809      0.133567      0.054349
  C      -4.838202      0.548416      0.812302
  C      -5.961307      1.105180      0.207325
  C      -6.023541      1.270636     -1.188192
  C      -7.216791      1.859360     -1.834569
  C      -7.091947      2.692819     -2.960212
  C      -8.217850      3.247103     -3.568129
  C      -9.493585      2.978701     -3.065259
  C      -9.633072      2.151815     -1.947699
  C      -8.506801      1.599333     -1.338738
  C      -4.913273      0.860779     -1.945202
  C      -3.790951      0.302198     -1.334251
  C      -7.504846     -2.066677      2.698670
  C      -6.636432     -2.619278      3.831218
  C      -7.486290     -3.073950      5.033153
  C      -6.644110     -3.480966      6.248778
  C      -7.300482     -4.448972      7.198178
  C      -7.802149     -5.676881      6.739383
  C      -8.386015     -6.591781      7.610220
  C      -8.487913     -6.321112      8.986731
  C      -9.122613     -7.287340      9.908543
  C      -9.032175     -8.672485      9.681220
  C      -9.633839     -9.583108     10.549283
  C     -10.340499     -9.128087     11.665102
  C     -10.437389     -7.755844     11.904838
  C      -9.835045     -6.846775     11.037456
  C      -7.970700     -5.098957      9.448298
  C      -7.392965     -4.182917      8.569991
  C      -1.263459     -4.962414      6.789430
  C      -2.738568     -4.549572      6.780190
  C      -3.510171     -4.928953      8.070134
  C      -3.063912     -6.179442      8.848520
  C      -4.004625     -6.456028      9.995074
  C      -4.072675     -5.588068     11.095172
  C      -4.986286     -5.800740     12.123849
  C      -5.866077     -6.897632     12.097590
  C      -6.850150     -7.112326     13.180183
  C      -7.188509     -8.408108     13.605029
  C      -8.119594     -8.606993     14.623093
  C      -8.735413     -7.514113     15.238181
  C      -8.410758     -6.219466     14.825174
  C      -7.477852     -6.021500     13.808024
  C      -5.782969     -7.776465     11.005930
  C      -4.873195     -7.553930      9.973531
  H       0.142630     -3.402206      2.141918
  H      -0.063278     -1.891076      1.232275
  H      -0.553781     -3.425120      0.496353
  H      -1.798445     -1.984692      2.906182
  H      -3.889124     -2.020770      1.539425
  H      -2.969209     -2.588029      0.141978
  H      -1.674022     -0.483212      0.073302
  H      -2.309344     -0.001064      1.655005
  H      -4.811951      0.442093      1.900763
  H      -6.794829      1.445190      0.824802
  H      -6.098658      2.929690     -3.346196
  H      -8.097715      3.899935     -4.434589
  H     -10.374330      3.412049     -3.541608
  H     -10.626044      1.929311     -1.552560
  H      -8.628391      0.935592     -0.480321
  H      -4.939108      0.960633     -3.031756
  H      -2.945647     -0.016310     -1.949384
  H      -8.285088     -2.775921      2.388183
  H      -6.894557     -1.805073      1.822254
  H      -8.012249     -1.155263      3.044590
  H      -5.979097     -1.805778      4.171269
  H      -8.132878     -3.908264      4.719576
  H      -8.169169     -2.253796      5.304758
  H      -6.319603     -2.584515      6.800058
  H      -5.714009     -3.954414      5.877680
  H      -7.754019     -5.917563      5.673827
  H      -8.796360     -7.522266      7.213659
  H      -8.459935     -9.040892      8.827482
  H      -9.543164    -10.654289     10.358840
  H     -10.806709     -9.839444     12.348644
  H     -10.981144     -7.390926     12.777217
  H      -9.932664     -5.776600     11.226976
  H      -7.999637     -4.874027     10.515546
  H      -6.992307     -3.242615      8.956776
  H      -0.762552     -4.593771      5.882925
  H      -0.755104     -4.532730      7.664339
  H      -1.136611     -6.052463      6.835539
  H      -2.767796     -3.454381      6.718964
  H      -3.441080     -4.070631      8.756814
  H      -4.580505     -5.017442      7.827900
  H      -2.041631     -6.027879      9.230398
  H      -3.024515     -7.063971      8.195558
  H      -3.391601     -4.734897     11.153984
  H      -5.001259     -5.121028     12.978056
  H      -6.701235     -9.268484     13.142587
  H      -8.363119     -9.622433     14.940952
  H      -9.464572     -7.670216     16.034921
  H      -8.892105     -5.358627     15.293535
  H      -7.247711     -5.006978     13.476113
  H      -6.467606     -8.623659     10.946483
  H      -4.844512     -8.244486      9.126192
  N      -3.543271     -2.270443      4.707417
  N      -3.290881     -1.126458      5.311919
  H      -2.313391     -0.825115      5.292143
  H      -3.964676     -0.378379      5.129159
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669031788253
  N      -2.518286     -3.908631      2.580226
  C      -2.400214     -5.101242      1.742898
  C      -2.955922     -6.293665      2.500897
  N      -4.230126     -5.899407      3.153224
  C      -5.341702     -5.768741      2.177585
  C      -6.398296     -4.842158      2.748198
  N      -5.738808     -3.695791      3.372466
  Mo     -3.877491     -3.857323      4.006819
  N      -3.430932     -4.999888      5.550722
  C      -3.659015     -6.442438      5.473473
  C      -4.580797     -6.758802      4.308273
  H      -4.140289     -6.806312      6.395585
  H      -2.699169     -6.984687      5.384207
  H      -5.614995     -6.520990      4.591040
  H      -4.538050     -7.825862      4.031109
  H      -7.061372     -4.517657      1.930178
  H      -7.040791     -5.374161      3.473607
  H      -4.923298     -5.327848      1.263666
  H      -5.755198     -6.759378      1.924286
  H      -1.345205     -5.307033      1.499510
  H      -2.920047     -4.964515      0.775460
  H      -2.254367     -6.580782      3.295186
  H      -3.110180     -7.165803      1.843494
  C      -0.519321     -2.884513      1.442672
  C      -1.910376     -2.673031      2.039472
  C      -2.890010     -2.005671      1.058004
  C      -2.553929     -0.546844      0.713439
  C      -3.723981      0.127676      0.044327
  C      -4.831412      0.539494      0.801035
  C      -5.951931      1.100800      0.195518
  C      -6.009285      1.274230     -1.199244
  C      -7.199460      1.868475     -1.846328
  C      -7.069238      2.709639     -2.965656
  C      -8.192183      3.269306     -3.574148
  C      -9.470171      2.998600     -3.078212
  C      -9.614957      2.164049     -1.967002
  C      -8.491635      1.606256     -1.357359
  C      -4.897129      0.867232     -1.954949
  C      -3.777415      0.303892     -1.343487
  C      -7.520119     -2.064650      2.707587
  C      -6.648764     -2.619703      3.836850
  C      -7.495585     -3.079206      5.038716
  C      -6.650742     -3.487271      6.252229
  C      -7.305053     -4.456794      7.201423
  C      -7.806879     -5.684751      6.742623
  C      -8.387951     -6.600849      7.614000
  C      -8.487366     -6.331519      8.990968
  C      -9.117962     -7.299596      9.913471
  C      -9.025771     -8.684358      9.684406
  C      -9.622819     -9.597329     10.553201
  C     -10.326684     -9.145079     11.671900
  C     -10.425196     -7.773244     11.913431
  C      -9.827577     -6.861874     11.045256
  C      -7.970954     -5.108929      9.452320
  C      -7.395595     -4.191821      8.573601
  C      -1.274424     -4.935981      6.787750
  C      -2.751899     -4.531019      6.779514
  C      -3.519588     -4.913190      8.070848
  C      -3.066301     -6.161369      8.848989
  C      -4.004631     -6.443129      9.996290
  C      -4.075500     -5.576429     11.097181
  C      -4.986913     -5.794334     12.126702
  C      -5.861494     -6.895413     12.100396
  C      -6.842994     -7.115947     13.184108
  C      -7.173080     -8.413818     13.609248
  C      -8.102002     -8.618281     14.628144
  C      -8.724006     -7.529047     15.243688
  C      -8.407608     -6.232429     14.830370
  C      -7.476764     -6.028841     13.812434
  C      -5.775819     -7.772745     11.007717
  C      -4.868261     -7.544967      9.974511
  H       0.137908     -3.416622      2.145076
  H      -0.061809     -1.909140      1.227953
  H      -0.553573     -3.445182      0.497564
  H      -1.801449     -1.992614      2.898074
  H      -3.888626     -2.028932      1.523502
  H      -2.962680     -2.597305      0.130324
  H      -1.666818     -0.494094      0.065075
  H      -2.303078     -0.012562      1.646656
  H      -4.808578      0.427117      1.888957
  H      -6.787112      1.438262      0.812154
  H      -6.074172      2.948157     -3.346059
  H      -8.067891      3.928200     -4.435462
  H     -10.348609      3.436125     -3.555020
  H     -10.609709      1.939657     -1.577384
  H      -8.617290      0.936691     -0.504041
  H      -4.919296      0.973148     -3.041012
  H      -2.930576     -0.012226     -1.957723
  H      -8.297749     -2.775652      2.394527
  H      -6.911471     -1.796741      1.831875
  H      -8.030801     -1.156968      3.058421
  H      -5.992128     -1.805975      4.178162
  H      -8.141016     -3.914082      4.724272
  H      -8.179767     -2.261187      5.313368
  H      -6.327204     -2.591071      6.804591
  H      -5.720006     -3.958276      5.879449
  H      -7.760948     -5.924494      5.676740
  H      -8.798062     -7.531435      7.217359
  H      -8.455536     -9.051053      8.828584
  H      -9.530873    -10.668118     10.361125
  H     -10.789096     -9.858214     12.356175
  H     -10.966688     -7.410320     12.788042
  H      -9.926542     -5.792171     11.236685
  H      -7.998099     -4.884429     10.519703
  H      -6.995028     -3.251381      8.960214
  H      -0.776493     -4.564771      5.880652
  H      -0.767779     -4.503391      7.662215
  H      -1.141939     -6.025351      6.833651
  H      -2.786671     -3.435994      6.717456
  H      -3.453177     -4.054222      8.757011
  H      -4.589996     -5.006489      7.830740
  H      -2.044481     -6.004642      9.229996
  H      -3.023008     -7.045758      8.196080
  H      -3.398297     -4.720142     11.155746
  H      -5.004271     -5.115522     12.981616
  H      -6.680942     -9.271195     13.146297
  H      -8.339044     -9.635203     14.946234
  H      -9.451534     -7.689627     16.041016
  H      -8.893785     -5.374449     15.299084
  H      -7.253130     -5.012925     13.480193
  H      -6.457038     -8.622734     10.948448
  H      -4.837406     -8.234416      9.126327
  N      -3.551026     -2.266098      4.701319
  N      -3.293591     -1.128908      5.317139
  H      -2.330719     -0.793014      5.233547
  H      -4.003089     -0.400829      5.201369
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669038926986
  N      -2.511670     -3.906528      2.580845
  C      -2.393552     -5.098055      1.741853
  C      -2.949084     -6.292046      2.497692
  N      -4.223252     -5.899477      3.151056
  C      -5.335423     -5.766563      2.176413
  C      -6.391056     -4.840486      2.749686
  N      -5.730363     -3.695236      3.374626
  Mo     -3.869247     -3.859526      4.009383
  N      -3.423532     -5.006382      5.550176
  C      -3.651871     -6.448687      5.469910
  C      -4.573974     -6.761770      4.304103
  H      -4.133067     -6.814645      6.391264
  H      -2.692171     -6.990881      5.378937
  H      -5.608072     -6.524333      4.587505
  H      -4.531518     -7.828093      4.024060
  H      -7.055079     -4.514508      1.933031
  H      -7.032892     -5.373491      3.474997
  H      -4.917526     -5.324253      1.262938
  H      -5.749639     -6.756581      1.921777
  H      -1.338558     -5.303392      1.497933
  H      -2.913652     -4.959826      0.774752
  H      -2.247545     -6.580570      3.291483
  H      -3.103023     -7.162864      1.838462
  C      -0.517561     -2.878699      1.438162
  C      -1.906758     -2.669508      2.039866
  C      -2.890579     -2.001919      1.062843
  C      -2.555625     -0.543652      0.715360
  C      -3.727916      0.129147      0.048456
  C      -4.831614      0.545706      0.807939
  C      -5.954526      1.104493      0.204475
  C      -6.018179      1.270222     -1.190932
  C      -7.211229      1.861154     -1.835787
  C      -7.086300      2.694140     -2.961790
  C      -8.211959      3.250514     -3.568325
  C      -9.487471      2.984764     -3.063641
  C      -9.627019      2.158361     -1.945709
  C      -8.501010      1.603725     -1.338149
  C      -4.909618      0.858562     -1.949460
  C      -3.787443      0.298043     -1.340046
  C      -7.509665     -2.062118      2.707503
  C      -6.638659     -2.617009      3.837138
  C      -7.486300     -3.074409      5.039509
  C      -6.642455     -3.483366      6.253485
  C      -7.298866     -4.452568      7.201601
  C      -7.798708     -5.680923      6.741796
  C      -8.382388     -6.596809      7.611590
  C      -8.486501     -6.326899      8.988077
  C      -9.120136     -7.294614      9.908848
  C      -9.027131     -8.679388      9.680692
  C      -9.626838     -9.591908     10.548065
  C     -10.334341     -9.139241     11.664289
  C     -10.433893     -7.767404     11.904731
  C      -9.833465     -6.856444     11.038020
  C      -7.971830     -5.104043      9.450590
  C      -7.393854     -4.187050      8.573362
  C      -1.267436     -4.949964      6.789102
  C      -2.743515     -4.540242      6.779625
  C      -3.513864     -4.920256      8.070166
  C      -3.064802     -6.169522      8.848929
  C      -4.005177     -6.448268      9.995269
  C      -4.075983     -5.580190     11.095062
  C      -4.989526     -5.794981     12.123308
  C      -5.866379     -6.894241     12.096845
  C      -6.850520     -7.111208     13.178834
  C      -7.184521     -8.407765     13.604877
  C      -8.115905     -8.608782     14.622184
  C      -8.736496     -7.517415     15.235265
  C      -8.416234     -6.222038     14.820985
  C      -7.482967     -6.021899     13.804646
  C      -5.780467     -7.773220     11.005536
  C      -4.870829     -7.548524      9.973526
  H       0.142642     -3.410692      2.137789
  H      -0.061786     -1.902741      1.222848
  H      -0.554404     -3.438565      0.492749
  H      -1.795602     -1.990627      2.899426
  H      -3.887071     -2.024448      1.532939
  H      -2.967924     -2.594243      0.136027
  H      -1.670438     -0.491735      0.064293
  H      -2.302339     -0.007818      1.646982
  H      -4.804093      0.439007      1.896352
  H      -6.786707      1.445795      0.823046
  H      -6.093133      2.928914     -3.349270
  H      -8.091696      3.902935     -4.435118
  H     -10.368027      3.419769     -3.538871
  H     -10.619833      1.937800     -1.549181
  H      -8.622699      0.940325     -0.479470
  H      -4.936666      0.958501     -3.035971
  H      -2.943535     -0.021854     -1.956373
  H      -8.289068     -2.771966      2.396245
  H      -6.901156     -1.796823      1.830965
  H      -8.018132     -1.152779      3.057329
  H      -5.980868     -1.803894      4.177477
  H      -8.132488     -3.908789      4.725332
  H      -8.169237     -2.255082      5.313223
  H      -6.317757     -2.587840      6.806143
  H      -5.712802     -3.956339      5.880709
  H      -7.749096     -5.921267      5.676228
  H      -8.790720     -7.527731      7.213928
  H      -8.454334     -9.046587      8.826843
  H      -9.533976    -10.662714     10.356814
  H     -10.798758     -9.852136     12.347389
  H     -10.978329     -7.403894     12.777247
  H      -9.933279     -5.786742     11.228754
  H      -8.002425     -4.878866     10.517738
  H      -6.994977     -3.246375      8.961155
  H      -0.767447     -4.580547      5.882421
  H      -0.760255     -4.518640      7.663880
  H      -1.138329     -6.039721      6.835551
  H      -2.774832     -3.445143      6.717933
  H      -3.445713     -4.061354      8.756214
  H      -4.584237     -5.010816      7.828889
  H      -2.042939     -6.015606      9.230989
  H      -3.023359     -7.054161      8.196234
  H      -3.397121     -4.725225     11.153617
  H      -5.006983     -5.115086     12.977342
  H      -6.693566     -9.266848     13.143899
  H      -8.356054     -9.624712     14.941050
  H      -9.465891     -7.675322     16.031394
  H      -8.901358     -5.362403     15.287714
  H      -7.256235     -5.006930     13.471705
  H      -6.463126     -8.622026     10.946314
  H      -4.839837     -8.239112      9.126285
  N      -3.543463     -2.268225      4.704180
  N      -3.288409     -1.129261      5.317224
  H      -2.319303     -0.806167      5.260423
  H      -3.985683     -0.393350      5.179555
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669049411134
  N      -2.505437     -3.907440      2.579681
  C      -2.389492     -5.098685      1.740073
  C      -2.947426     -6.292039      2.495204
  N      -4.220422     -5.897165      3.149423
  C      -5.333055     -5.760739      2.175874
  C      -6.386460     -4.833329      2.751173
  N      -5.723667     -3.690260      3.377772
  Mo     -3.861761     -3.859133      4.009350
  N      -3.418987     -5.008140      5.549267
  C      -3.648998     -6.450075      5.467533
  C      -4.572297     -6.760080      4.301872
  H      -4.130408     -6.816642      6.388563
  H      -2.690043     -6.993298      5.375181
  H      -5.605800     -6.521003      4.585961
  H      -4.531855     -7.826112      4.020372
  H      -7.050318     -4.504700      1.935436
  H      -7.029010     -5.366604      3.475678
  H      -4.914836     -5.318348      1.262569
  H      -5.749645     -6.749574      1.920482
  H      -1.334941     -5.305864      1.495866
  H      -2.909748     -4.959012      0.773253
  H      -2.246525     -6.582764      3.288748
  H      -3.103461     -7.161940      1.835266
  C      -0.515304     -2.879390      1.430612
  C      -1.902151     -2.669959      2.037223
  C      -2.889574     -2.001689      1.064498
  C      -2.554165     -0.544670      0.712781
  C      -3.728462      0.127377      0.048575
  C      -4.827578      0.549824      0.811320
  C      -5.952711      1.106961      0.210370
  C      -6.023301      1.264668     -1.185624
  C      -7.219077      1.853280     -1.827645
  C      -7.099399      2.677335     -2.960740
  C      -8.227559      3.231587     -3.564619
  C      -9.500428      2.972783     -3.050036
  C      -9.634784      2.155228     -1.925010
  C      -8.506321      1.602541     -1.320244
  C      -4.919153      0.847170     -1.947441
  C      -3.794674      0.288651     -1.340563
  C      -7.501179     -2.053788      2.713290
  C      -6.629702     -2.610830      3.841557
  C      -7.477186     -3.068021      5.044304
  C      -6.633558     -3.479501      6.257622
  C      -7.292433     -4.449138      7.203666
  C      -7.789201     -5.677883      6.741886
  C      -8.375178     -6.594528      7.609242
  C      -8.484964     -6.324995      8.985315
  C      -9.120241     -7.293876      9.903693
  C      -9.023962     -8.678321      9.675660
  C      -9.624410     -9.591856     10.541323
  C     -10.336097     -9.140671     11.655532
  C     -10.439235     -7.769209     11.895551
  C      -9.837838     -6.857162     11.030601
  C      -7.973695     -5.101580      9.449885
  C      -7.393228     -4.183778      8.575023
  C      -1.264636     -4.955330      6.790794
  C      -2.740030     -4.543353      6.779807
  C      -3.512173     -4.922217      8.069786
  C      -3.065334     -6.172057      8.848911
  C      -4.006918     -6.449478      9.994547
  C      -4.078542     -5.580493     11.093541
  C      -4.993609     -5.793772     12.120707
  C      -5.871127     -6.892473     12.094036
  C      -6.857457     -7.107622     13.174328
  C      -7.192854     -8.403451     13.601426
  C      -8.126517     -8.602704     14.616961
  C      -8.748080     -7.510417     15.227221
  C      -8.426451     -6.215692     14.811830
  C      -7.490899     -6.017311     13.797341
  C      -5.783982     -7.772700     11.003863
  C      -4.873006     -7.549405      9.972786
  H       0.147632     -3.410298      2.128423
  H      -0.060444     -1.903734      1.212368
  H      -0.555589     -3.440534      0.486148
  H      -1.787550     -1.992305      2.897391
  H      -3.883764     -2.021807      1.539556
  H      -2.972645     -2.595432      0.139073
  H      -1.671408     -0.495010      0.058255
  H      -2.297180     -0.006939      1.642272
  H      -4.794794      0.449062      1.900189
  H      -6.781207      1.453093      0.831174
  H      -6.108217      2.906888     -3.356172
  H      -8.111267      3.876921     -4.437211
  H     -10.382920      3.406260     -3.523080
  H     -10.625556      1.939996     -1.520672
  H      -8.624094      0.945838     -0.455909
  H      -4.951663      0.940837     -3.034352
  H      -2.954335     -0.035934     -1.959310
  H      -8.282270     -2.762060      2.402776
  H      -6.893329     -1.788970      1.836225
  H      -8.007490     -1.143810      3.064544
  H      -5.970116     -1.799100      4.181569
  H      -8.123840     -3.901783      4.729681
  H      -8.158892     -2.247954      5.318488
  H      -6.307139     -2.585479      6.811570
  H      -5.705421     -3.954616      5.884087
  H      -7.735132     -5.918316      5.676567
  H      -8.780444     -7.525937      7.209740
  H      -8.448293     -9.044741      8.823432
  H      -9.528553    -10.662376     10.350317
  H     -10.800850     -9.854560     12.337216
  H     -10.987058     -7.406339     12.766218
  H      -9.940510     -5.787793     11.221408
  H      -8.008458     -4.876057     10.516816
  H      -6.997066     -3.242858      8.964921
  H      -0.763057     -4.586888      5.884615
  H      -0.757824     -4.524316      7.665943
  H      -1.137280     -6.045264      6.837802
  H      -2.769780     -3.448217      6.718364
  H      -3.442689     -4.063255      8.755617
  H      -4.582552     -5.011292      7.828148
  H      -2.043565     -6.019472      9.231739
  H      -3.024550     -7.056833      8.196346
  H      -3.399161     -4.725950     11.152040
  H      -5.011949     -5.113088     12.974085
  H      -6.701274     -9.263299     13.142638
  H      -8.367846     -9.618050     14.936761
  H      -9.479194     -7.667016     16.022003
  H      -8.912450     -5.355340     15.276253
  H      -7.262981     -5.002896     13.463642
  H      -6.466842     -8.621308     10.944727
  H      -4.841059     -8.240803      9.126257
  N      -3.535459     -2.268596      4.705725
  N      -3.280126     -1.131518      5.321718
  H      -2.312264     -0.805189      5.262619
  H      -3.980357     -0.396708      5.193283
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669060852202
  N      -2.499419     -3.908197      2.579392
  C      -2.387743     -5.099176      1.739058
  C      -2.951024     -6.290652      2.493022
  N      -4.222075     -5.890821      3.147762
  C      -5.334399     -5.747527      2.175188
  C      -6.384011     -4.817251      2.752516
  N      -5.718195     -3.678316      3.383194
  Mo     -3.855058     -3.855152      4.009385
  N      -3.417756     -5.007097      5.548572
  C      -3.651610     -6.448209      5.465063
  C      -4.576703     -6.753543      4.299640
  H      -4.133821     -6.814773      6.385710
  H      -2.694162     -6.993778      5.371349
  H      -5.609072     -6.510772      4.584673
  H      -4.540500     -7.819323      4.016596
  H      -7.046262     -4.483623      1.937501
  H      -7.029166     -5.350524      3.474756
  H      -4.914336     -5.305201      1.262669
  H      -5.755395     -6.733993      1.917844
  H      -1.333938     -5.310250      1.495073
  H      -2.907498     -4.956855      0.772350
  H      -2.251833     -6.585341      3.286599
  H      -3.110721     -7.159140      1.832114
  C      -0.512813     -2.881805      1.423456
  C      -1.897072     -2.670590      2.034961
  C      -2.887692     -2.001603      1.066246
  C      -2.550361     -0.546777      0.707926
  C      -3.726222      0.124291      0.045283
  C      -4.819658      0.556257      0.810697
  C      -5.946788      1.111211      0.211293
  C      -6.025283      1.256561     -1.185633
  C      -7.223720      1.842073     -1.825597
  C      -7.109742      2.652336     -2.969119
  C      -8.240335      3.203858     -3.570975
  C      -9.510146      2.956338     -3.043773
  C      -9.638902      2.152461     -1.908342
  C      -8.508065      1.602269     -1.305812
  C      -4.926559      0.829597     -1.950132
  C      -3.799975      0.273715     -1.344851
  C      -7.492866     -2.036286      2.724690
  C      -6.621466     -2.598286      3.850482
  C      -7.468818     -3.057138      5.052795
  C      -6.625146     -3.473143      6.264442
  C      -7.286699     -4.444103      7.207456
  C      -7.779797     -5.672833      6.742367
  C      -8.367674     -6.591491      7.606304
  C      -8.483065     -6.323797      8.982211
  C      -9.118537     -7.295496      9.897540
  C      -9.016696     -8.679235      9.668694
  C      -9.615906     -9.595024     10.532650
  C     -10.331904     -9.146999     11.645456
  C     -10.441055     -7.776309     11.885844
  C      -9.840602     -6.861884     11.022665
  C      -7.976091     -5.099992      9.450100
  C      -7.393670     -4.180163      8.578567
  C      -1.265978     -4.957161      6.793040
  C      -2.741021     -4.544100      6.780925
  C      -3.514311     -4.923513      8.070154
  C      -3.068693     -6.174495      8.848215
  C      -4.010107     -6.451822      9.993927
  C      -4.081627     -5.582844     11.092909
  C      -4.997124     -5.795608     12.119801
  C      -5.875008     -6.893945     12.093080
  C      -6.862648     -7.108356     13.172298
  C      -7.198691     -8.403833     13.599775
  C      -8.133978     -8.602378     14.613981
  C      -8.756592     -7.509874     15.222501
  C      -8.434301     -6.215411     14.806701
  C      -7.497082     -6.017758     13.793681
  C      -5.787416     -7.774607     11.003332
  C      -4.876329     -7.551638      9.972330
  H       0.152493     -3.411772      2.119733
  H      -0.058026     -1.906936      1.201742
  H      -0.557107     -3.444780      0.480272
  H      -1.778555     -1.994107      2.895677
  H      -3.879226     -2.017179      1.546985
  H      -2.977920     -2.598040      0.143153
  H      -1.669941     -0.501110      0.049982
  H      -2.289430     -0.005772      1.634415
  H      -4.780914      0.464861      1.900204
  H      -6.770659      1.465256      0.833767
  H      -6.120816      2.873457     -3.374680
  H      -8.128339      3.838211     -4.452068
  H     -10.394506      3.387891     -3.515091
  H     -10.627330      1.945985     -1.493997
  H      -8.621674      0.955974     -0.433163
  H      -4.965272      0.913639     -3.037621
  H      -2.963953     -0.058383     -1.965465
  H      -8.276227     -2.741548      2.413198
  H      -6.885215     -1.770632      1.847821
  H      -7.996288     -1.125920      3.079035
  H      -5.959415     -1.789051      4.191580
  H      -8.115969     -3.889800      4.736589
  H      -8.149281     -2.236806      5.328951
  H      -6.296133     -2.581590      6.820776
  H      -5.698946     -3.950694      5.889623
  H      -7.721123     -5.912249      5.677070
  H      -8.769315     -7.523213      7.204123
  H      -8.437982     -9.043314      8.817549
  H      -9.515125    -10.664956     10.341392
  H     -10.795329     -9.862964     12.325694
  H     -10.992321     -7.415372     12.755164
  H      -9.947827     -5.793116     11.214031
  H      -8.015064     -4.875364     10.517054
  H      -7.000786     -3.239233      8.971612
  H      -0.763034     -4.588511      5.887707
  H      -0.759676     -4.526925      7.668916
  H      -1.139777     -6.047287      6.839567
  H      -2.770271     -3.448874      6.720521
  H      -3.443298     -4.065100      8.756523
  H      -4.584805     -5.011312      7.828870
  H      -2.046735     -6.023091      9.230951
  H      -3.028669     -7.058846      8.195012
  H      -3.401893     -4.728623     11.151415
  H      -5.015574     -5.114760     12.973019
  H      -6.706401     -9.263949     13.142356
  H      -8.375869     -9.617416     14.934274
  H      -9.488908     -7.665934     16.016282
  H      -8.921272     -5.354867     15.269676
  H      -7.268441     -5.003605     13.459894
  H      -6.470054     -8.623347     10.944207
  H      -4.844123     -8.243209      9.125980
  N      -3.526584     -2.266914      4.709890
  N      -3.268811     -1.134754      5.333416
  H      -2.307382     -0.794530      5.251679
  H      -3.981046     -0.406684      5.234295
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669066699650
  N      -2.497425     -3.907704      2.580141
  C      -2.388733     -5.098449      1.739209
  C      -2.955771     -6.288563      2.492325
  N      -4.225673     -5.885524      3.147187
  C      -5.337231     -5.737171      2.174775
  C      -6.384576     -4.805022      2.752829
  N      -5.717131     -3.668952      3.386881
  Mo     -3.853229     -3.851014      4.009720
  N      -3.419309     -5.004725      5.548516
  C      -3.656089     -6.445220      5.463959
  C      -4.582222     -6.747847      4.298651
  H      -4.138798     -6.811424      6.384490
  H      -2.699712     -6.992597      5.369749
  H      -5.613814     -6.502500      4.584363
  H      -4.549024     -7.813510      4.014919
  H      -7.045096     -4.468011      1.937836
  H      -7.032084     -5.338063      3.473165
  H      -4.915354     -5.294593      1.263205
  H      -5.761102     -6.721894      1.915414
  H      -1.335364     -5.312251      1.495665
  H      -2.907689     -4.954165      0.772382
  H      -2.257752     -6.585816      3.285970
  H      -3.117658     -7.156214      1.830846
  C      -0.511678     -2.882908      1.421858
  C      -1.895045     -2.670202      2.034929
  C      -2.886356     -2.001086      1.067115
  C      -2.547307     -0.547736      0.704713
  C      -3.723376      0.122581      0.041634
  C      -4.813818      0.561095      0.807544
  C      -5.941518      1.114695      0.207929
  C      -6.023789      1.251846     -1.189617
  C      -7.223145      1.835436     -1.829514
  C      -7.111649      2.636699     -2.979527
  C      -8.243162      3.186363     -3.581297
  C      -9.511579      2.946112     -3.047463
  C      -9.637919      2.151244     -1.905517
  C      -8.506173      1.602796     -1.303204
  C      -4.927929      0.818355     -1.954593
  C      -3.800709      0.264025     -1.349142
  C      -7.490015     -2.023362      2.732867
  C      -6.619306     -2.589335      3.857094
  C      -7.466713     -3.050244      5.058520
  C      -6.622724     -3.469514      6.268772
  C      -7.285101     -4.441556      7.210255
  C      -7.777009     -5.669777      6.742947
  C      -8.365555     -6.589886      7.604961
  C      -8.482483     -6.323930      8.981067
  C      -9.117487     -7.297556      9.894778
  C      -9.012834     -8.680858      9.664797
  C      -9.610741     -9.598162     10.527996
  C     -10.328084     -9.152155     11.640750
  C     -10.440305     -7.781920     11.882066
  C      -9.841065     -6.865922     11.019676
  C      -7.976963     -5.100425      9.451126
  C      -7.394101     -4.179161      8.581441
  C      -1.268888     -4.955612      6.794167
  C      -2.744049     -4.542973      6.782046
  C      -3.517392     -4.924163      8.070606
  C      -3.071571     -6.175988      8.847227
  C      -4.012010     -6.454086      9.993472
  C      -4.082859     -5.585583     11.092872
  C      -4.997676     -5.798779     12.120304
  C      -5.875471     -6.897142     12.093823
  C      -6.862829     -7.111911     13.173261
  C      -7.198948     -8.407519     13.600231
  C      -8.134113     -8.606408     14.614536
  C      -8.756483     -7.514094     15.223609
  C      -8.434075     -6.219483     14.808334
  C      -7.496963     -6.021525     13.795254
  C      -5.788355     -7.777481     11.003802
  C      -4.878042     -7.554029      9.972223
  H       0.153877     -3.413530      2.117417
  H      -0.056045     -1.908524      1.199652
  H      -0.557702     -3.445924      0.478774
  H      -1.775180     -1.993903      2.895624
  H      -3.876757     -2.013502      1.550252
  H      -2.980005     -2.599424      0.145588
  H      -1.667527     -0.504767      0.045742
  H      -2.284937     -0.004506      1.629462
  H      -4.772282      0.476056      1.897420
  H      -6.762893      1.474167      0.830585
  H      -6.123740      2.852377     -3.390455
  H      -8.133044      3.813554     -4.467669
  H     -10.396642      3.376301     -3.518682
  H     -10.625280      1.950518     -1.485863
  H      -8.618048      0.963416     -0.425312
  H      -4.969515      0.896046     -3.042433
  H      -2.966930     -0.073217     -1.970002
  H      -8.274714     -2.726291      2.419508
  H      -6.881926     -1.756562      1.856637
  H      -7.991799     -1.112891      3.089332
  H      -5.956081     -1.781723      4.199942
  H      -8.114408     -3.881947      4.740922
  H      -8.146794     -2.230260      5.336879
  H      -6.292191     -2.579509      6.826796
  H      -5.697369     -3.947772      5.892897
  H      -7.716957     -5.907723      5.677383
  H      -8.766195     -7.521341      7.201268
  H      -8.432906     -9.043005      8.813673
  H      -9.507571    -10.667732     10.336144
  H     -10.790398     -9.869415     12.320368
  H     -10.992621     -7.422583     12.751374
  H      -9.950440     -5.797470     11.211538
  H      -8.017227     -4.877421     10.518366
  H      -7.002337     -3.238532      8.976190
  H      -0.765711     -4.585818      5.889429
  H      -0.762738     -4.526367      7.670635
  H      -1.142674     -6.045816      6.839398
  H      -2.773744     -3.447700      6.722824
  H      -3.446317     -4.066533      8.757931
  H      -4.587930     -5.011860      7.829550
  H      -2.049344     -6.024937      9.229351
  H      -3.031935     -7.059710      8.193167
  H      -3.403208     -4.731320     11.151394
  H      -5.015560     -5.118175     12.973696
  H      -6.706808     -9.267519     13.142422
  H      -8.376022     -9.621536     14.934537
  H      -9.488713     -7.670327     16.017453
  H      -8.920878     -5.359091     15.271781
  H      -7.268096     -5.007260     13.461986
  H      -6.470685     -8.626453     10.944631
  H      -4.846346     -8.245306      9.125638
  N      -3.522580     -2.264851      4.713709
  N      -3.262421     -1.136587      5.343260
  H      -2.307611     -0.783824      5.239781
  H      -3.984969     -0.415518      5.269313
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669070558283
  N      -2.496843     -3.905012      2.582247
  C      -2.390072     -5.095063      1.740078
  C      -2.959219     -6.284936      2.491863
  N      -4.228593     -5.880926      3.147050
  C      -5.339526     -5.728347      2.174753
  C      -6.385574     -4.795606      2.753913
  N      -5.717119     -3.661539      3.390545
  Mo     -3.852885     -3.847405      4.011663
  N      -3.420771     -5.003422      5.549207
  C      -3.659518     -6.443449      5.462980
  C      -4.586202     -6.743848      4.297485
  H      -4.142389     -6.809947      6.383298
  H      -2.703837     -6.992011      5.368246
  H      -5.617356     -6.497258      4.583853
  H      -4.554798     -7.809258      4.012725
  H      -7.045117     -4.456270      1.939110
  H      -7.034439     -5.328735      3.472981
  H      -4.916421     -5.284520      1.264366
  H      -5.765158     -6.711656      1.912857
  H      -1.336944     -5.310375      1.496667
  H      -2.908353     -4.948831      0.773209
  H      -2.261769     -6.584033      3.285314
  H      -3.121979     -7.151746      1.829476
  C      -0.511711     -2.880290      1.423308
  C      -1.894831     -2.667239      2.037160
  C      -2.886428     -1.998351      1.069428
  C      -2.546372     -0.546020      0.704012
  C      -3.722077      0.122943      0.038972
  C      -4.811320      0.566310      0.803812
  C      -5.938954      1.118239      0.202567
  C      -6.022538      1.248762     -1.195540
  C      -7.221998      1.830215     -1.837029
  C      -7.111293      2.624767     -2.991703
  C      -8.243045      3.172126     -3.595051
  C      -9.511031      2.936299     -3.058172
  C      -9.636621      2.148224     -1.911519
  C      -8.504616      1.602057     -1.307700
  C      -4.927806      0.810464     -1.959419
  C      -3.800625      0.257856     -1.352370
  C      -7.488309     -2.013351      2.738954
  C      -6.618736     -2.582217      3.862441
  C      -7.466532     -3.044444      5.062970
  C      -6.622374     -3.466169      6.272204
  C      -7.284880     -4.438888      7.213004
  C      -7.777372     -5.666196      6.744036
  C      -8.366332     -6.587236      7.604879
  C      -8.482641     -6.322944      8.981383
  C      -9.117710     -7.297611      9.894084
  C      -9.012946     -8.680694      9.662581
  C      -9.610707     -9.598756     10.525080
  C     -10.327774     -9.153701     11.638349
  C     -10.440210     -7.783686     11.881166
  C      -9.841178     -6.866918     11.019477
  C      -7.976517     -5.100306      9.453039
  C      -7.393584     -4.178121      8.584445
  C      -1.270730     -4.956070      6.795075
  C      -2.745951     -4.543584      6.783673
  C      -3.519192     -4.927158      8.071409
  C      -3.073291     -6.180106      8.846187
  C      -4.012692     -6.458900      9.993064
  C      -4.081717     -5.591467     11.093457
  C      -4.995568     -5.805007     12.121703
  C      -5.874268     -6.902619     12.095081
  C      -6.860800     -7.117640     13.175282
  C      -7.198453     -8.413416     13.600544
  C      -8.132865     -8.612562     14.615534
  C      -8.752841     -7.520209     15.226978
  C      -8.428849     -6.225444     14.813474
  C      -7.492513     -6.027267     13.799664
  C      -5.788970     -7.781906     11.004076
  C      -4.879550     -7.558150      9.971743
  H       0.153562     -3.412783      2.117793
  H      -0.055241     -1.905872      1.202702
  H      -0.558616     -3.441697      0.479231
  H      -1.774794     -1.990866      2.897736
  H      -3.876188     -2.008657      1.553962
  H      -2.982073     -2.598190      0.149099
  H      -1.666248     -0.504927      0.045376
  H      -2.284236     -0.000752      1.627591
  H      -4.768943      0.486472      1.894005
  H      -6.759292      1.481665      0.824300
  H      -6.123707      2.837100     -3.405172
  H      -8.133548      3.794025     -4.485169
  H     -10.396282      3.364663     -3.530673
  H     -10.623647      1.951094     -1.489388
  H      -8.616004      0.967926     -0.426000
  H      -4.970280      0.883038     -3.047572
  H      -2.967714     -0.083221     -1.972314
  H      -8.274345     -2.714159      2.424167
  H      -6.879556     -1.746465      1.863176
  H      -7.988453     -1.102278      3.096261
  H      -5.954900     -1.775712      4.206960
  H      -8.115108     -3.875130      4.744382
  H      -8.146325     -2.224748      5.343218
  H      -6.290698     -2.577208      6.831353
  H      -5.697562     -3.944588      5.895343
  H      -7.717650     -5.902434      5.678058
  H      -8.767773     -7.517944      7.200254
  H      -8.432864     -9.041474      8.810987
  H      -9.507534    -10.668153     10.332206
  H     -10.790083     -9.871503     12.317429
  H     -10.992364     -7.425457     12.751019
  H      -9.950526     -5.798551     11.211949
  H      -8.016581     -4.879315     10.520699
  H      -7.001431     -3.238086      8.980161
  H      -0.767674     -4.584680      5.890933
  H      -0.764297     -4.528578      7.672226
  H      -1.144566     -6.046382      6.838231
  H      -2.775807     -3.448241      6.726174
  H      -3.448614     -4.070673      8.760205
  H      -4.589710     -5.014749      7.830139
  H      -2.050663     -6.029822      9.227541
  H      -3.034534     -7.063009      8.190979
  H      -3.401478     -4.737705     11.152384
  H      -5.011824     -5.125175     12.975729
  H      -6.708124     -9.273480     13.140917
  H      -8.375915     -9.627854     14.934184
  H      -9.484535     -7.676492     16.021323
  H      -8.913716     -5.365039     15.278890
  H      -7.262403     -5.012833     13.467750
  H      -6.471908     -8.630356     10.944415
  H      -4.849480     -8.248601      9.124426
  N      -3.520124     -2.263076      4.718538
  N      -3.257926     -1.136988      5.351297
  H      -2.307039     -0.777808      5.234678
  H      -3.985529     -0.419703      5.290360
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669073126970
  N      -2.495559     -3.902805      2.583370
  C      -2.390076     -5.092114      1.739934
  C      -2.959884     -6.282187      2.490895
  N      -4.228917     -5.878181      3.146795
  C      -5.339834     -5.723069      2.174886
  C      -6.385280     -4.790511      2.755421
  N      -5.716084     -3.657376      3.393153
  Mo     -3.851548     -3.845444      4.013051
  N      -3.420088     -5.002966      5.549582
  C      -3.659584     -6.442823      5.461941
  C      -4.586668     -6.741943      4.296358
  H      -4.142216     -6.809899      6.382126
  H      -2.704239     -6.991917      5.366561
  H      -5.617658     -6.495198      4.583266
  H      -4.555835     -7.807158      4.010855
  H      -7.044773     -4.450184      1.940993
  H      -7.034300     -5.323838      3.474196
  H      -4.916480     -5.277865      1.265301
  H      -5.766297     -6.705535      1.911109
  H      -1.337153     -5.308159      1.496115
  H      -2.908247     -4.944461      0.773249
  H      -2.262326     -6.582194      3.283909
  H      -3.123088     -7.148512      1.827964
  C      -0.511602     -2.877341      1.423361
  C      -1.894327     -2.664632      2.038517
  C      -2.886723     -1.995751      1.071515
  C      -2.546416     -0.544016      0.704179
  C      -3.722101      0.123682      0.037999
  C      -4.810685      0.569782      0.802222
  C      -5.938511      1.120215      0.200044
  C      -6.023057      1.246474     -1.198380
  C      -7.222792      1.826050     -1.840937
  C      -7.112812      2.616626     -2.998365
  C      -8.244963      3.161811     -3.602861
  C      -9.512664      2.927753     -3.064417
  C      -9.637539      2.143768     -1.914942
  C      -8.505103      1.599783     -1.309997
  C      -4.928967      0.805490     -1.961624
  C      -3.801575      0.254383     -1.353662
  C      -7.486268     -2.007742      2.742908
  C      -6.617214     -2.578116      3.866014
  C      -7.465202     -3.040693      5.066176
  C      -6.620861     -3.464068      6.274808
  C      -7.283557     -4.436930      7.215341
  C      -7.777199     -5.663445      6.745327
  C      -8.367038     -6.584630      7.605400
  C      -8.482897     -6.321281      8.982163
  C      -9.119178     -7.295968      9.894019
  C      -9.015975     -8.679027      9.661348
  C      -9.615004     -9.597201     10.522884
  C     -10.331704     -9.152206     11.636328
  C     -10.442583     -7.782199     11.880384
  C      -9.842390     -6.865348     11.019649
  C      -7.975458     -5.099560      9.454853
  C      -7.391837     -4.177196      8.586960
  C      -1.270420     -4.957205      6.796018
  C      -2.745656     -4.544704      6.784828
  C      -3.519289     -4.930032      8.071672
  C      -3.073420     -6.183476      8.845608
  C      -4.012690     -6.462569      9.992505
  C      -4.080620     -5.595935     11.093610
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  C      -6.860101     -7.121463     13.175373
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  C      -8.425060     -6.229100     14.816374
  C      -7.489247     -6.030925     13.802036
  C      -5.789801     -7.784811     11.003052
  C      -4.880458     -7.561062      9.970631
  H       0.153718     -3.411845      2.116276
  H      -0.054691     -1.902705      1.204568
  H      -0.559552     -3.436700      0.478087
  H      -1.773883     -1.988269      2.898975
  H      -3.875801     -2.004969      1.557495
  H      -2.984129     -2.596410      0.151964
  H      -1.666185     -0.504036      0.045613
  H      -2.284390      0.002581      1.626946
  H      -4.767708      0.493215      1.892598
  H      -6.758311      1.485760      0.821247
  H      -6.125471      2.827560     -3.413199
  H      -8.136056      3.780627     -4.495176
  H     -10.398243      3.354330     -3.537889
  H     -10.624332      1.948139     -1.491527
  H      -8.615978      0.968840     -0.425979
  H      -4.972074      0.874749     -3.049955
  H      -2.969206     -0.088932     -1.973099
  H      -8.273363     -2.707292      2.427844
  H      -6.877388     -1.741409      1.866997
  H      -7.985129     -1.096011      3.100428
  H      -5.953066     -1.772126      4.211358
  H      -8.114753     -3.870544      4.747211
  H      -8.144592     -2.220982      5.347665
  H      -6.288384     -2.575744      6.834582
  H      -5.696535     -3.942578      5.896881
  H      -7.717829     -5.898516      5.679061
  H      -8.769716     -7.514575      7.200174
  H      -8.435853     -9.039352      8.809614
  H      -9.513204    -10.666583     10.329093
  H     -10.795153     -9.869960     12.314746
  H     -10.994543     -7.424388     12.750506
  H      -9.950428     -5.796946     11.212699
  H      -8.015425     -4.879909     10.522796
  H      -6.998810     -3.237733      8.983179
  H      -0.767284     -4.584499      5.892469
  H      -0.764035     -4.531217      7.673891
  H      -1.144296     -6.047575      6.837438
  H      -2.775340     -3.449314      6.728762
  H      -3.449974     -4.074302      8.761495
  H      -4.589608     -5.017977      7.829551
  H      -2.050685     -6.033607      9.226812
  H      -3.035080     -7.065936      8.189808
  H      -3.399761     -4.742698     11.153140
  H      -5.009397     -5.130409     12.976622
  H      -6.711519     -9.277575     13.137308
  H      -8.378451     -9.631891     14.931208
  H      -9.482515     -7.680119     16.022599
  H      -8.907761     -5.368548     15.283756
  H      -7.257566     -5.016369     13.471540
  H      -6.473537     -8.632577     10.942743
  H      -4.851437     -8.250866      9.122754
  N      -3.517336     -2.262304      4.721654
  N      -3.253539     -1.137341      5.356023
  H      -2.305072     -0.774477      5.231382
  H      -3.984446     -0.422790      5.303698
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669074748550
  N      -2.493509     -3.900400      2.584265
  C      -2.389161     -5.088757      1.739286
  C      -2.958970     -6.279422      2.489319
  N      -4.227640     -5.875932      3.146259
  C      -5.339026     -5.718821      2.175163
  C      -6.383898     -4.786820      2.757758
  N      -5.713794     -3.654286      3.395832
  Mo     -3.849065     -3.844226      4.014708
  N      -3.417793     -5.003557      5.549834
  C      -3.657536     -6.443329      5.460453
  C      -4.585123     -6.740985      4.294828
  H      -4.139785     -6.811430      6.380416
  H      -2.702406     -6.992625      5.364010
  H      -5.616032     -6.494574      4.582310
  H      -4.554395     -7.805939      4.008293
  H      -7.044103     -4.445854      1.944154
  H      -7.032243     -5.320585      3.476795
  H      -4.916080     -5.272061      1.266167
  H      -5.766047     -6.700622      1.909808
  H      -1.336498     -5.305139      1.494534
  H      -2.907751     -4.939653      0.773067
  H      -2.261039     -6.580202      3.281718
  H      -3.122548     -7.145178      1.825726
  C      -0.511323     -2.873596      1.422619
  C      -1.893447     -2.661671      2.039607
  C      -2.887216     -1.992687      1.073976
  C      -2.547345     -0.541264      0.705223
  C      -3.723342      0.124940      0.038196
  C      -4.811773      0.572371      0.801886
  C      -5.940106      1.120919      0.198953
  C      -6.025349      1.243901     -1.199703
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  C      -7.116702      2.608962     -3.002611
  C      -8.249520      3.151586     -3.608143
  C      -9.516880      2.917663     -3.068818
  C      -9.640758      2.136513     -1.917336
  C      -8.507636      1.595102     -1.311348
  C      -4.931377      0.801687     -1.962415
  C      -3.803477      0.252467     -1.353712
  C      -7.482908     -2.003290      2.746324
  C      -6.614036     -2.574563      3.869124
  C      -7.462169     -3.036679      5.069303
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  C      -7.281013     -4.434120      7.217733
  C      -7.776001     -5.659874      6.746909
  C      -8.367040     -6.580859      7.606302
  C      -8.482812     -6.318158      8.983222
  C      -9.121015     -7.292393      9.894208
  C      -9.020263     -8.675490      9.660487
  C      -9.621573     -9.593394     10.520739
  C     -10.338156     -9.148011     11.634063
  C     -10.446524     -7.777953     11.879268
  C      -9.844129     -6.861409     11.019810
  C      -7.973807     -5.097375      9.456754
  C      -7.389004     -4.175157      8.589493
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  C      -2.743705     -4.547114      6.785944
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  C      -4.012419     -6.466683      9.991916
  C      -4.079192     -5.601063     11.093908
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  C      -7.203325     -8.420846     13.595254
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  C      -5.791367     -7.787494     11.001062
  C      -4.881640     -7.563983      9.968912
  H       0.154500     -3.409778      2.113815
  H      -0.054424     -1.898621      1.205256
  H      -0.560477     -3.431122      0.476252
  H      -1.772276     -1.985520      2.900117
  H      -3.875510     -2.001501      1.561624
  H      -2.986381     -2.593821      0.154934
  H      -1.667119     -0.501826      0.046603
  H      -2.285552      0.006419      1.627388
  H      -4.768380      0.498211      1.892413
  H      -6.759830      1.487420      0.819698
  H      -6.129671      2.819743     -3.418245
  H      -8.141406      3.768308     -4.501996
  H     -10.402999      3.342140     -3.543158
  H     -10.627271      1.941057     -1.493197
  H      -8.617735      0.966364     -0.425678
  H      -4.974942      0.868393     -3.050884
  H      -2.971272     -0.092002     -1.972741
  H      -8.271158     -2.701868      2.431913
  H      -6.874287     -1.738110      1.869876
  H      -7.980298     -1.090737      3.103782
  H      -5.949398     -1.769016      4.214625
  H      -8.112762     -3.865731      4.750313
  H      -8.140762     -2.216540      5.351461
  H      -6.284335     -2.573672      6.837587
  H      -5.694211     -3.940390      5.898391
  H      -7.716704     -5.894156      5.680470
  H      -8.770943     -7.510056      7.200515
  H      -8.440146     -9.035951      8.808804
  H      -9.521830    -10.662819     10.326043
  H     -10.803549     -9.865405     12.311540
  H     -10.998529     -7.420106     12.749344
  H      -9.950246     -5.792928     11.213542
  H      -8.013844     -4.878605     10.524873
  H      -6.994870     -3.236337      8.986184
  H      -0.765044     -4.586628      5.894443
  H      -0.762493     -4.535813      7.675971
  H      -1.142976     -6.050768      6.837239
  H      -2.772683     -3.451648      6.731265
  H      -3.450295     -4.078600      8.762490
  H      -4.588318     -5.021985      7.828492
  H      -2.050045     -6.038280      9.226659
  H      -3.034869     -7.069779      8.189098
  H      -3.397258     -4.748741     11.154364
  H      -5.007114     -5.136267     12.977461
  H      -6.717409     -9.281375     13.131886
  H      -8.384374     -9.635239     14.925645
  H      -9.483087     -7.682952     16.021536
  H      -8.902897     -5.371368     15.287117
  H      -7.252992     -5.019546     13.474607
  H      -6.476318     -8.634208     10.939812
  H      -4.853622     -8.253009      9.120358
  N      -3.513545     -2.262029      4.724585
  N      -3.248171     -1.137461      5.359232
  H      -2.300481     -0.773851      5.230890
  H      -3.980110     -0.423768      5.310249
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669075693509
  N      -2.490107     -3.898548      2.584397
  C      -2.386995     -5.085900      1.737824
  C      -2.956712     -6.277153      2.486983
  N      -4.224902     -5.873974      3.145073
  C      -5.336939     -5.715188      2.174953
  C      -6.381104     -4.783676      2.759737
  N      -5.709955     -3.651682      3.397870
  Mo     -3.845056     -3.843479      4.015725
  N      -3.414082     -5.004574      5.549492
  C      -3.653859     -6.444296      5.458297
  C      -4.582067     -6.740351      4.292730
  H      -4.135671     -6.813587      6.377993
  H      -2.698902     -6.993639      5.360536
  H      -5.612886     -6.494303      4.580783
  H      -4.551381     -7.805032      4.005084
  H      -7.042215     -4.442112      1.947115
  H      -7.028562     -5.317924      3.479193
  H      -4.914607     -5.267048      1.266362
  H      -5.764486     -6.696433      1.908387
  H      -1.334651     -5.302571      1.491887
  H      -2.906311     -4.935319      0.772233
  H      -2.258389     -6.578691      3.278752
  H      -3.120888     -7.142336      1.822793
  C      -0.509965     -2.870208      1.420732
  C      -1.891339     -2.659241      2.039789
  C      -2.886812     -1.990076      1.075985
  C      -2.547911     -0.538724      0.706320
  C      -3.724784      0.125951      0.039377
  C      -4.812854      0.573844      0.803298
  C      -5.942286      1.120233      0.200456
  C      -6.029001      1.240448     -1.198324
  C      -7.230647      1.814921     -1.841936
  C      -7.123703      2.600437     -3.003064
  C      -8.257810      3.140152     -3.608777
  C      -9.524383      2.905578     -3.067886
  C      -9.646211      2.126777     -1.914618
  C      -8.511794      1.588265     -1.308446
  C      -4.935320      0.797943     -1.961282
  C      -3.806310      0.250922     -1.352681
  C      -7.478037     -1.999344      2.748987
  C      -6.609103     -2.571297      3.871498
  C      -7.457408     -3.032630      5.071851
  C      -6.613032     -3.458776      6.279687
  C      -7.277229     -4.431112      7.219519
  C      -7.773822     -5.656034      6.747998
  C      -8.366525     -6.576470      7.606710
  C      -8.482566     -6.314191      8.983700
  C      -9.123302     -7.287571      9.893741
  C      -9.025622     -8.670740      9.659160
  C      -9.629815     -9.588031     10.518064
  C     -10.346375     -9.141897     11.631087
  C     -10.451579     -7.771748     11.877238
  C      -9.846337     -6.855850     11.019123
  C      -7.971672     -5.094474      9.458009
  C      -7.385137     -4.172722      8.591403
  C      -1.266116     -4.964116      6.798999
  C      -2.740880     -4.549884      6.786700
  C      -3.517118     -4.937376      8.071377
  C      -3.072014     -6.191170      8.845105
  C      -4.012440     -6.470058      9.991146
  C      -4.078456     -5.605346     11.093888
  C      -4.992932     -5.818560     12.121614
  C      -5.875802     -6.912833     12.091828
  C      -6.862758     -7.127298     13.171787
  C      -7.208677     -8.423073     13.590380
  C      -8.143105     -8.621653     14.605393
  C      -8.754602     -7.528530     15.223908
  C      -8.422362     -6.233802     14.817213
  C      -7.486318     -6.036183     13.802992
  C      -5.793712     -7.789234     10.998260
  C      -4.883171     -7.566125      9.966748
  H       0.156642     -3.407591      2.110246
  H      -0.053375     -1.894905      1.204280
  H      -0.560389     -3.426282      0.473547
  H      -1.769180     -1.983476      2.900476
  H      -3.874249     -1.999019      1.565393
  H      -2.987674     -2.591331      0.157211
  H      -1.668071     -0.499284      0.047175
  H      -2.286028      0.009661      1.628020
  H      -4.768406      0.501596      1.893915
  H      -6.761799      1.487001      0.821316
  H      -6.137330      2.811679     -3.420022
  H      -8.151289      3.755130     -4.504022
  H     -10.411532      3.327698     -3.542398
  H     -10.632091      1.930836     -1.489224
  H      -8.620282      0.961333     -0.421306
  H      -4.979955      0.862522     -3.049829
  H      -2.974435     -0.093991     -1.971904
  H      -8.267323     -2.697219      2.435524
  H      -6.869843     -1.735290      1.871894
  H      -7.974112     -1.086090      3.106481
  H      -5.943842     -1.766185      4.216832
  H      -8.109039     -3.860887      4.752888
  H      -8.134960     -2.211757      5.354350
  H      -6.278501     -2.571605      6.840023
  H      -5.690366     -3.938441      5.899332
  H      -7.714363     -5.889829      5.681471
  H      -8.771707     -7.504857      7.200322
  H      -8.445597     -9.031876      8.807708
  H      -9.532536    -10.657544     10.322609
  H     -10.814135     -9.858710     12.307573
  H     -11.003634     -7.413450     12.747101
  H      -9.950031     -5.787279     11.213613
  H      -8.011873     -4.876214     10.526231
  H      -6.989635     -3.234677      8.988614
  H      -0.761472     -4.589732      5.897020
  H      -0.760607     -4.540904      7.678643
  H      -1.141100     -6.054669      6.837817
  H      -2.768849     -3.454339      6.733190
  H      -3.450944     -4.082486      8.762529
  H      -4.586711     -5.026327      7.826389
  H      -2.049455     -6.042068      9.227012
  H      -3.034043     -7.073398      8.188944
  H      -3.395357     -4.754019     11.155358
  H      -5.006345     -5.141060     12.977539
  H      -6.725040     -9.283918     13.125284
  H      -8.392700     -9.637086     14.918374
  H      -9.486244     -7.684283     16.018387
  H      -8.900356     -5.372751     15.288366
  H      -7.250085     -5.021509     13.476166
  H      -6.479897     -8.634868     10.936023
  H      -4.855736     -8.254489      9.117638
  N      -3.508470     -2.262152      4.726847
  N      -3.241566     -1.138045      5.361894
  H      -2.294651     -0.773568      5.230249
  H      -3.974621     -0.425275      5.316759
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669076587587
  N      -2.487376     -3.897231      2.584316
  C      -2.385263     -5.083787      1.736514
  C      -2.955029     -6.275472      2.484905
  N      -4.222757     -5.872285      3.143886
  C      -5.335321     -5.712276      2.174583
  C      -6.378750     -4.780928      2.761002
  N      -5.706717     -3.649511      3.399271
  Mo     -3.841722     -3.842869      4.016356
  N      -3.410999     -5.005484      5.548967
  C      -3.650856     -6.445122      5.456287
  C      -4.579746     -6.739668      4.290901
  H      -4.132272     -6.815413      6.375787
  H      -2.696043     -6.994450      5.357268
  H      -5.610403     -6.493670      4.579510
  H      -4.549343     -7.804098      4.002230
  H      -7.040515     -4.438658      1.949216
  H      -7.025629     -5.315566      3.480685
  H      -4.913447     -5.263344      1.266173
  H      -5.763361     -6.693125      1.907380
  H      -1.333190     -5.300643      1.489600
  H      -2.905271     -4.932005      0.771488
  H      -2.256511     -6.577770      3.276209
  H      -3.119858     -7.140111      1.820181
  C      -0.508445     -2.867794      1.419632
  C      -1.889455     -2.657512      2.039714
  C      -2.885936     -1.988346      1.076935
  C      -2.548008     -0.536837      0.707045
  C      -3.725699      0.126706      0.040377
  C      -4.813529      0.574539      0.804646
  C      -5.943985      1.119139      0.202065
  C      -6.031961      1.237474     -1.196786
  C      -7.234878      1.809585     -1.840199
  C      -7.129930      2.593495     -3.002595
  C      -8.265256      3.130843     -3.608150
  C      -9.531038      2.895478     -3.065820
  C      -9.650871      2.118269     -1.911272
  C      -8.515247      1.582103     -1.305259
  C      -4.938418      0.795223     -1.960110
  C      -3.808380      0.250035     -1.351774
  C      -7.474006     -1.995991      2.751044
  C      -6.604947     -2.568561      3.873211
  C      -7.453366     -3.029343      5.073722
  C      -6.609006     -3.456644      6.281204
  C      -7.274047     -4.428700      7.220623
  C      -7.771839     -5.652985      6.748658
  C      -8.365843     -6.572958      7.606906
  C      -8.482185     -6.310913      8.983905
  C      -9.124858     -7.283596      9.893291
  C      -9.029498     -8.666837      9.658218
  C      -9.635965     -9.583499     10.516201
  C     -10.352629     -9.136652     11.628903
  C     -10.455425     -7.766423     11.875590
  C      -9.847885     -6.851163     11.018404
  C      -7.969873     -5.091973      9.458734
  C      -7.381944     -4.170637      8.592598
  C      -1.264192     -4.967407      6.800378
  C      -2.738677     -4.552157      6.787113
  C      -3.516442     -4.940190      8.070814
  C      -3.071531     -6.193832      8.844903
  C      -4.012532     -6.472552      9.990526
  C      -4.077890     -5.608635     11.093926
  C      -4.992959     -5.821576     12.121179
  C      -5.877169     -6.914757     12.090219
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  C      -7.213113     -8.424580     13.586440
  C      -8.148090     -8.622865     14.600982
  C      -8.757684     -7.529580     15.220985
  C      -8.423003     -6.234919     14.816125
  C      -7.486484     -6.037588     13.802319
  C      -5.795687     -7.790397     10.995982
  C      -4.884520     -7.567597      9.964975
  H       0.158691     -3.405417      2.108468
  H      -0.052258     -1.892271      1.203351
  H      -0.559356     -3.423441      0.472194
  H      -1.766812     -1.982042      2.900602
  H      -3.872980     -1.997748      1.567156
  H      -2.987404     -2.589494      0.158131
  H      -1.668454     -0.496966      0.047537
  H      -2.286206      0.011834      1.628604
  H      -4.768132      0.503538      1.895316
  H      -6.763371      1.485821      0.823144
  H      -6.144209      2.805356     -3.420732
  H      -8.160267      3.744595     -4.504415
  H     -10.419151      3.315718     -3.540202
  H     -10.636115      1.921689     -1.484732
  H      -8.622173      0.956358     -0.417094
  H      -4.983978      0.858399     -3.048703
  H      -2.976694     -0.094824     -1.971280
  H      -8.263965     -2.693385      2.438215
  H      -6.866162     -1.732496      1.873567
  H      -7.969208     -1.082393      3.108823
  H      -5.939072     -1.763888      4.218345
  H      -8.105696     -3.857006      4.754715
  H      -8.129982     -2.207813      5.356405
  H      -6.273477     -2.569970      6.841681
  H      -5.687107     -3.936937      5.899862
  H      -7.712177     -5.886592      5.682113
  H      -8.771872     -7.500777      7.200062
  H      -8.449612     -9.028748      8.806987
  H      -9.540504    -10.653103     10.320328
  H     -10.822248     -9.852957     12.304630
  H     -11.007560     -7.407557     12.745184
  H      -9.949776     -5.782508     11.213418
  H      -8.010119     -4.873887     10.526990
  H      -6.985377     -3.233206      8.990230
  H      -0.758552     -4.592737      5.899098
  H      -0.759282     -4.544991      7.680732
  H      -1.139827     -6.058046      6.838630
  H      -2.765735     -3.456548      6.734395
  H      -3.451772     -4.085355      8.762194
  H      -4.585653     -5.029888      7.824457
  H      -2.049148     -6.044715      9.227257
  H      -3.033347     -7.076177      8.188870
  H      -3.393766     -4.758187     11.156197
  H      -5.005822     -5.144768     12.977664
  H      -6.731040     -9.285653     13.120204
  H      -8.399670     -9.638262     14.912428
  H      -9.489684     -7.685170     16.015156
  H      -8.899514     -5.373680     15.288388
  H      -7.248435     -5.022893     13.476957
  H      -6.482846     -8.635170     10.932957
  H      -4.857518     -8.255403      9.115396
  N      -3.504454     -2.262233      4.728655
  N      -3.236420     -1.138678      5.364312
  H      -2.290161     -0.773390      5.230197
  H      -3.970203     -0.426455      5.322171
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669077639010
  N      -2.485007     -3.896704      2.583917
  C      -2.383624     -5.082732      1.735308
  C      -2.953629     -6.274618      2.483133
  N      -4.220998     -5.871114      3.142632
  C      -5.333808     -5.710301      2.173788
  C      -6.376608     -4.778784      2.761010
  N      -5.703989     -3.647924      3.399604
  Mo     -3.838960     -3.842482      4.016297
  N      -3.408562     -5.006149      5.548162
  C      -3.648554     -6.445688      5.454452
  C      -4.578024     -6.739064      4.289295
  H      -4.129640     -6.816657      6.373843
  H      -2.693843     -6.994988      5.354468
  H      -5.608475     -6.492771      4.578365
  H      -4.548147     -7.803303      3.999845
  H      -7.038571     -4.435800      1.949711
  H      -7.023404     -5.313619      3.480632
  H      -4.912062     -5.261174      1.265411
  H      -5.762280     -6.690905      1.906395
  H      -1.331730     -5.299721      1.487782
  H      -2.904116     -4.930092      0.770680
  H      -2.255123     -6.577573      3.274189
  H      -3.119054     -7.138836      1.818027
  C      -0.506545     -2.866487      1.419143
  C      -1.887542     -2.656696      2.039328
  C      -2.884407     -1.987753      1.076849
  C      -2.547451     -0.535901      0.707343
  C      -3.725972      0.126906      0.041354
  C      -4.813432      0.574378      0.806312
  C      -5.944878      1.117678      0.204394
  C      -6.034231      1.234940     -1.194457
  C      -7.238398      1.805279     -1.837132
  C      -7.135486      2.588203     -3.000371
  C      -8.272000      3.123856     -3.605210
  C      -9.536954      2.887762     -3.061293
  C      -9.654764      2.111488     -1.905908
  C      -8.517971      1.576992     -1.300624
  C      -4.940954      0.793239     -1.958484
  C      -3.809915      0.249396     -1.350811
  C      -7.470823     -1.993584      2.751961
  C      -6.601702     -2.566683      3.873869
  C      -7.450235     -3.027276      5.074411
  C      -6.605903     -3.455486      6.281617
  C      -7.271625     -4.427331      7.220713
  C      -7.770218     -5.651156      6.748488
  C      -8.365281     -6.570722      7.606432
  C      -8.481959     -6.308719      8.983393
  C      -9.126068     -7.280836      9.892361
  C      -9.032278     -8.664153      9.657168
  C      -9.640363     -9.580180     10.514707
  C     -10.357160     -9.132642     11.627087
  C     -10.458328     -7.762331     11.873897
  C      -9.849123     -6.847695     11.017168
  C      -7.968645     -5.090322      9.458553
  C      -7.379638     -4.169369      8.592733
  C      -1.262911     -4.969679      6.801389
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  C      -3.516319     -4.942009      8.069968
  C      -3.071393     -6.195277      8.844659
  C      -4.012803     -6.473784      9.989979
  C      -4.077764     -5.610296     11.093717
  C      -4.993308     -5.822914     12.120613
  C      -5.878420     -6.915346     12.088950
  C      -6.866533     -7.129118     13.167961
  C      -7.216509     -8.424666     13.583737
  C      -8.151971     -8.622579     14.597903
  C      -8.760475     -7.529108     15.218598
  C      -8.424208     -6.234557     14.814729
  C      -7.487235     -6.037600     13.801292
  C      -5.797272     -7.790620     10.994386
  C      -4.885647     -7.568141      9.963740
  H       0.160864     -3.403640      2.108059
  H      -0.050803     -1.890828      1.202586
  H      -0.557276     -3.422385      0.471863
  H      -1.764953     -1.981410      2.900386
  H      -3.871427     -1.997878      1.567082
  H      -2.985556     -2.588593      0.157795
  H      -1.668188     -0.495215      0.047503
  H      -2.285714      0.012651      1.628996
  H      -4.766962      0.504049      1.896978
  H      -6.763998      1.484092      0.825968
  H      -6.150434      2.800666     -3.419776
  H      -8.168562      3.736844     -4.502177
  H     -10.425999      3.306685     -3.535091
  H     -10.639341      1.914301     -1.478110
  H      -8.623325      0.951914     -0.411803
  H      -4.987535      0.855675     -3.047077
  H      -2.978492     -0.095112     -1.970858
  H      -8.261046     -2.690714      2.439225
  H      -6.863103     -1.730023      1.874430
  H      -7.965715     -1.079987      3.110170
  H      -5.935365     -1.762366      4.218923
  H      -8.102956     -3.854538      4.755225
  H      -8.126213     -2.205284      5.357247
  H      -6.269571     -2.569199      6.842209
  H      -5.684511     -3.936255      5.899643
  H      -7.710365     -5.884777      5.681960
  H      -8.771859     -7.498156      7.199277
  H      -8.452502     -9.026842      8.806185
  H      -9.546091    -10.649879     10.318781
  H     -10.828074     -9.848519     12.302385
  H     -11.010479     -7.402834     12.743231
  H      -9.949774     -5.778964     11.212400
  H      -8.008895     -4.872196     10.526806
  H      -6.982331     -3.232381      8.990660
  H      -0.756363     -4.595007      5.900621
  H      -0.758559     -4.547588      7.682234
  H      -1.139047     -6.060382      6.839545
  H      -2.763582     -3.458032      6.734791
  H      -3.453049     -4.087039      8.761315
  H      -4.585184     -5.032590      7.822445
  H      -2.049220     -6.045790      9.227413
  H      -3.032717     -7.077846      8.188935
  H      -3.392902     -4.760478     11.156438
  H      -5.005877     -5.146479     12.977388
  H      -6.735319     -9.285957     13.117003
  H      -8.404836     -9.637888     14.908542
  H      -9.492804     -7.684467     16.012509
  H      -8.899889     -5.373118     15.287472
  H      -7.247954     -5.022933     13.476799
  H      -6.485050     -8.634851     10.930908
  H      -4.858857     -8.255659      9.113928
  N      -3.501378     -2.262427      4.729715
  N      -3.232580     -1.139704      5.366545
  H      -2.287420     -0.772695      5.229379
  H      -3.967522     -0.428408      5.328474
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669486078735
  N      -2.459757     -3.913076      2.545060
  C      -2.366237     -5.104239      1.701207
  C      -2.909537     -6.296922      2.467226
  N      -4.163628     -5.898660      3.155479
  C      -5.299912     -5.754220      2.210925
  C      -6.337799     -4.826718      2.813536
  N      -5.663649     -3.688846      3.440345
  Mo     -3.779643     -3.856406      4.010128
  N      -3.309460     -5.008424      5.540109
  C      -3.536408     -6.451962      5.460178
  C      -4.485047     -6.764771      4.315183
  H      -3.997105     -6.820924      6.390640
  H      -2.577752     -6.991532      5.347033
  H      -5.512494     -6.529995      4.624543
  H      -4.447571     -7.830297      4.031343
  H      -7.016138     -4.489781      2.013404
  H      -6.968445     -5.364772      3.545005
  H      -4.901893     -5.307831      1.290515
  H      -5.725529     -6.740213      1.959555
  H      -1.318106     -5.313314      1.432269
  H      -2.909017     -4.961508      0.747403
  H      -2.190352     -6.591177      3.242937
  H      -3.084539     -7.165242      1.810034
  C      -0.502048     -2.888812      1.340105
  C      -1.871322     -2.674807      1.983637
  C      -2.883431     -2.006388      1.036904
  C      -2.548326     -0.555762      0.659491
  C      -3.737884      0.114320      0.020651
  C      -4.804013      0.569163      0.810692
  C      -5.944503      1.122464      0.235374
  C      -6.064512      1.242872     -1.160974
  C      -7.277687      1.825754     -1.774975
  C      -7.193834      2.610767     -2.938462
  C      -8.338539      3.159607     -3.515501
  C      -9.592858      2.934883     -2.942929
  C      -9.691753      2.156404     -1.787109
  C      -8.546791      1.608735     -1.209588
  C      -4.992522      0.793456     -1.950303
  C      -3.852376      0.239521     -1.369183
  C      -7.419053     -2.030966      2.781696
  C      -6.567037     -2.608808      3.914338
  C      -7.443039     -3.066935      5.098871
  C      -6.636125     -3.483159      6.335306
  C      -7.324121     -4.453641      7.259761
  C      -7.807004     -5.680380      6.779164
  C      -8.409046     -6.604638      7.627122
  C      -8.550281     -6.344142      9.002095
  C      -9.201451     -7.320942      9.900870
  C      -9.091742     -8.703712      9.669658
  C      -9.707218     -9.623683     10.517858
  C     -10.447466     -9.180886     11.616870
  C     -10.564033     -7.811179     11.859826
  C      -9.947044     -6.892573     11.012619
  C      -8.051328     -5.123465      9.486226
  C      -7.452897     -4.198847      8.630916
  C      -1.175308     -4.956814      6.815136
  C      -2.649198     -4.540162      6.779609
  C      -3.445348     -4.912757      8.056698
  C      -3.019610     -6.164195      8.845096
  C      -3.981710     -6.431894      9.975661
  C      -4.058628     -5.564945     11.075778
  C      -4.993849     -5.767127     12.086945
  C      -5.887954     -6.851776     12.042302
  C      -6.896397     -7.054442     13.104418
  C      -7.263655     -8.345803     13.518024
  C      -8.217460     -8.533196     14.517034
  C      -8.827643     -7.433383     15.124322
  C      -8.474533     -6.142822     14.722106
  C      -7.519119     -5.956388     13.724069
  C      -5.795697     -7.730185     10.951149
  C      -4.863810     -7.518503      9.936528
  H       0.177499     -3.421497      2.020465
  H      -0.050066     -1.914731      1.109043
  H      -0.569700     -3.450827      0.397591
  H      -1.732047     -1.996735      2.840090
  H      -3.861789     -2.013175      1.543997
  H      -3.001588     -2.608348      0.120414
  H      -1.683936     -0.519282     -0.019916
  H      -2.263076     -0.008665      1.575151
  H      -4.732506      0.497975      1.900022
  H      -6.745916      1.495260      0.875949
  H      -6.216653      2.814695     -3.379978
  H      -8.249563      3.773982     -4.413149
  H     -10.488301      3.364303     -3.394801
  H     -10.668052      1.968038     -1.336897
  H      -8.637922      0.982208     -0.320109
  H      -5.063100      0.858413     -3.037482
  H      -3.037668     -0.109729     -2.008443
  H      -8.204784     -2.726724      2.454905
  H      -6.798236     -1.764503      1.914428
  H      -7.918849     -1.118674      3.136291
  H      -5.904870     -1.805822      4.270215
  H      -8.085031     -3.897700      4.767569
  H      -8.128925     -2.245162      5.356800
  H      -6.318799     -2.592245      6.899392
  H      -5.705314     -3.964492      5.986425
  H      -7.725254     -5.914943      5.714331
  H      -8.798995     -7.535949      7.213009
  H      -8.494881     -9.063441      8.829297
  H      -9.600646    -10.692803     10.325135
  H     -10.924257     -9.900056     12.284623
  H     -11.134539     -7.454706     12.718520
  H     -10.059930     -5.824570     11.205129
  H      -8.106415     -4.907190     10.554247
  H      -7.058532     -3.264806      9.038352
  H      -0.658277     -4.592975      5.915884
  H      -0.680738     -4.524243      7.696611
  H      -1.052570     -6.047182      6.867738
  H      -2.675267     -3.445093      6.714161
  H      -3.384525     -4.052865      8.742253
  H      -4.511955     -4.997473      7.796192
  H      -2.002773     -6.018933      9.243394
  H      -2.975891     -7.050462      8.194580
  H      -3.367799     -4.720749     11.147804
  H      -5.015800     -5.088501     12.941715
  H      -6.781416     -9.212095     13.062134
  H      -8.483580     -9.545374     14.826435
  H      -9.574140     -7.580693     15.906470
  H      -8.951328     -5.276347     15.184139
  H      -7.266126     -4.944644     13.401170
  H      -6.490714     -8.567683     10.876964
  H      -4.828293     -8.207947      9.088673
  N      -3.439867     -2.268732      4.705391
  N      -3.165985     -1.140210      5.329747
  H      -2.227239     -0.766295      5.168889
  H      -3.906933     -0.434606      5.303209
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669645553720
  N      -2.450959     -3.918993      2.507759
  C      -2.357721     -5.107848      1.659319
  C      -2.881575     -6.306864      2.428876
  N      -4.128972     -5.920170      3.136172
  C      -5.281472     -5.787319      2.209517
  C      -6.319681     -4.870934      2.829051
  N      -5.649564     -3.725390      3.447973
  Mo     -3.754630     -3.868855      3.989490
  N      -3.267810     -5.016885      5.517485
  C      -3.470907     -6.464908      5.434739
  C      -4.424830     -6.792487      4.298088
  H      -3.917403     -6.843203      6.367586
  H      -2.504297     -6.987676      5.312219
  H      -5.452971     -6.573851      4.616773
  H      -4.372919     -7.856946      4.012640
  H      -7.014089     -4.540550      2.040214
  H      -6.932567     -5.416639      3.569849
  H      -4.903240     -5.336252      1.282966
  H      -5.700521     -6.777680      1.964742
  H      -1.311238     -5.307331      1.377609
  H      -2.913379     -4.966696      0.712802
  H      -2.149648     -6.596298      3.194480
  H      -3.058360     -7.175251      1.772365
  C      -0.499210     -2.888635      1.296631
  C      -1.865890     -2.677808      1.946717
  C      -2.881913     -2.005347      1.007431
  C      -2.546759     -0.552913      0.636063
  C      -3.739073      0.123636      0.009256
  C      -4.795889      0.581512      0.809852
  C      -5.937982      1.143517      0.246190
  C      -6.068804      1.270346     -1.148596
  C      -7.282988      1.864438     -1.749789
  C      -7.203793      2.653349     -2.911001
  C      -8.349430      3.213680     -3.475076
  C      -9.600098      2.996911     -2.891500
  C      -9.694370      2.214669     -1.737797
  C      -8.548479      1.655495     -1.173253
  C      -5.006301      0.817192     -1.948634
  C      -3.864673      0.254129     -1.379192
  C      -7.418194     -2.075085      2.799499
  C      -6.560691     -2.654913      3.928042
  C      -7.430911     -3.124556      5.110639
  C      -6.617474     -3.543467      6.342703
  C      -7.303523     -4.511759      7.272112
  C      -7.796965     -5.735828      6.795105
  C      -8.403031     -6.654372      7.646630
  C      -8.538072     -6.390807      9.021475
  C      -9.199925     -7.358442      9.922286
  C      -9.105166     -8.743028      9.694979
  C      -9.736111     -9.653879     10.541777
  C     -10.478054     -9.199944     11.635064
  C     -10.579156     -7.828245     11.874564
  C      -9.945779     -6.918811     11.029536
  C      -8.025933     -5.174603      9.502611
  C      -7.422958     -4.255815      8.644298
  C      -1.161491     -4.956173      6.840193
  C      -2.634148     -4.540107      6.768475
  C      -3.458661     -4.902064      8.030943
  C      -3.038031     -6.135093      8.850772
  C      -4.016285     -6.388804      9.970736
  C      -4.108675     -5.507588     11.058151
  C      -5.049018     -5.704176     12.065541
  C      -5.932963     -6.797403     12.030176
  C      -6.938289     -7.000287     13.095277
  C      -7.288669     -8.291204     13.525015
  C      -8.234698     -8.478567     14.531279
  C      -8.853972     -7.379505     15.130388
  C      -8.518073     -6.089494     14.712086
  C      -7.570457     -5.902925     13.706664
  C      -5.828282     -7.687543     10.949454
  C      -4.891449     -7.481353      9.938162
  H       0.183275     -3.423562      1.972338
  H      -0.048773     -1.913332      1.067323
  H      -0.570417     -3.447159      0.352287
  H      -1.723119     -2.002521      2.804830
  H      -3.857819     -2.013932      1.519036
  H      -3.004323     -2.602579      0.088362
  H      -1.686670     -0.514490     -0.048640
  H      -2.254749     -0.011795      1.553064
  H      -4.715274      0.506111      1.898263
  H      -6.731539      1.518837      0.895014
  H      -6.229234      2.851557     -3.360877
  H      -8.263769      3.830907     -4.371115
  H     -10.496279      3.435448     -3.333054
  H     -10.667794      2.032572     -1.278833
  H      -8.636439      1.026524     -0.285140
  H      -5.085103      0.887358     -3.034934
  H      -3.057040     -0.096483     -2.026637
  H      -8.200990     -2.773219      2.470658
  H      -6.801072     -1.800557      1.932239
  H      -7.922410     -1.167587      3.160114
  H      -5.903001     -1.850049      4.287936
  H      -8.070089     -3.956371      4.776687
  H      -8.119517     -2.306756      5.373739
  H      -6.295089     -2.652960      6.904192
  H      -5.690660     -4.027430      5.987492
  H      -7.721081     -5.972585      5.730350
  H      -8.802182     -7.583009      7.235022
  H      -8.509422     -9.112137      8.857837
  H      -9.641836    -10.724650     10.351705
  H     -10.968517     -9.912042     12.300511
  H     -11.150851     -7.462982     12.728772
  H     -10.047640     -5.849119     11.218815
  H      -8.076717     -4.955767     10.570247
  H      -7.022268     -3.323611      9.050107
  H      -0.625011     -4.599611      5.949558
  H      -0.686877     -4.515429      7.728580
  H      -1.039295     -6.045999      6.904987
  H      -2.658278     -3.445647      6.693934
  H      -3.425165     -4.031132      8.704381
  H      -4.516939     -5.003366      7.743650
  H      -2.029625     -5.973614      9.263765
  H      -2.975472     -7.033433      8.218849
  H      -3.422822     -4.658903     11.125063
  H      -5.079931     -5.016492     12.912740
  H      -6.798754     -9.156944     13.076444
  H      -8.488004     -9.490357     14.852538
  H      -9.594364     -7.527087     15.918244
  H      -9.001853     -5.223600     15.167724
  H      -7.329931     -4.891631     13.372822
  H      -6.513754     -8.533607     10.883563
  H      -4.842010     -8.183609      9.101610
  N      -3.424692     -2.278385      4.681924
  N      -3.152003     -1.148202      5.304783
  H      -2.231591     -0.749358      5.103011
  H      -3.910784     -0.461530      5.313599
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669632659504
  N      -2.453530     -3.918847      2.485093
  C      -2.346870     -5.110845      1.641460
  C      -2.850585     -6.313729      2.418752
  N      -4.098524     -5.941818      3.132753
  C      -5.261392     -5.836322      2.215841
  C      -6.309838     -4.932479      2.837191
  N      -5.655166     -3.769508      3.441026
  Mo     -3.754323     -3.869742      3.971260
  N      -3.260432     -4.999771      5.511176
  C      -3.423804     -6.453943      5.432275
  C      -4.371615     -6.812900      4.300371
  H      -3.857501     -6.840195      6.367027
  H      -2.443430     -6.950029      5.309841
  H      -5.404367     -6.615841      4.619293
  H      -4.294483     -7.877469      4.021615
  H      -7.016098     -4.620350      2.051553
  H      -6.906736     -5.481344      3.588501
  H      -4.900466     -5.387303      1.281214
  H      -5.665779     -6.835871      1.984316
  H      -1.298785     -5.297017      1.357702
  H      -2.907794     -4.981522      0.696426
  H      -2.110043     -6.588958      3.181452
  H      -3.018888     -7.187408      1.767126
  C      -0.495425     -2.881468      1.285264
  C      -1.868026     -2.676768      1.925025
  C      -2.880109     -2.009240      0.978468
  C      -2.548875     -0.553160      0.617442
  C      -3.738783      0.125819     -0.011057
  C      -4.803129      0.571358      0.786639
  C      -5.939878      1.142219      0.221215
  C      -6.057488      1.291537     -1.172541
  C      -7.263677      1.900383     -1.774908
  C      -7.170545      2.707630     -2.922417
  C      -8.308336      3.283509     -3.486707
  C      -9.565050      3.064419     -2.916979
  C      -9.673224      2.263951     -1.777047
  C      -8.535138      1.689223     -1.212325
  C      -4.988702      0.848203     -1.969713
  C      -3.852739      0.275394     -1.398554
  C      -7.428996     -2.139492      2.749743
  C      -6.580944     -2.701810      3.895344
  C      -7.454316     -3.164692      5.073548
  C      -6.639240     -3.557095      6.313197
  C      -7.327618     -4.498258      7.270270
  C      -7.818664     -5.737606      6.831448
  C      -8.430199     -6.626997      7.710039
  C      -8.576664     -6.315596      9.073576
  C      -9.242105     -7.252163     10.004006
  C      -9.132952     -8.643928      9.833938
  C      -9.766534     -9.525446     10.709463
  C     -10.524908     -9.034240     11.774818
  C     -10.638868     -7.654743     11.958651
  C     -10.003293     -6.774604     11.084918
  C      -8.069873     -5.083078      9.516103
  C      -7.457742     -4.195633      8.632225
  C      -1.174714     -4.893166      6.865787
  C      -2.653804     -4.507193      6.770805
  C      -3.486563     -4.886356      8.022951
  C      -3.035809     -6.099409      8.857229
  C      -4.017346     -6.385139      9.966439
  C      -4.152114     -5.507287     11.052195
  C      -5.085965     -5.744300     12.056975
  C      -5.919983     -6.875981     12.020471
  C      -6.915096     -7.124471     13.085416
  C      -7.204368     -8.430153     13.516556
  C      -8.142059     -8.660871     14.521465
  C      -8.813973     -7.591555     15.117803
  C      -8.538595     -6.287503     14.698854
  C      -7.599250     -6.057368     13.694543
  C      -5.774715     -7.760507     10.939902
  C      -4.845196     -7.513826      9.931103
  H       0.184825     -3.412423      1.966397
  H      -0.048240     -1.903970      1.058732
  H      -0.556840     -3.440666      0.340698
  H      -1.735072     -1.999187      2.782837
  H      -3.860115     -2.025488      1.481923
  H      -2.990503     -2.603841      0.056283
  H      -1.684831     -0.507663     -0.061763
  H      -2.264116     -0.017290      1.539691
  H      -4.732685      0.479084      1.874444
  H      -6.739086      1.507874      0.868627
  H      -6.191203      2.907951     -3.360916
  H      -8.211731      3.914892     -4.371701
  H     -10.455043      3.515429     -3.358485
  H     -10.651399      2.080040     -1.328982
  H      -8.634141      1.046690     -0.335167
  H      -5.057365      0.935236     -3.055474
  H      -3.039343     -0.065640     -2.043899
  H      -8.202655     -2.846374      2.417821
  H      -6.803210     -1.869168      1.887271
  H      -7.944558     -1.232045      3.094250
  H      -5.933033     -1.888809      4.254838
  H      -8.085132     -4.006156      4.747879
  H      -8.151099     -2.349003      5.321732
  H      -6.316983     -2.652443      6.851447
  H      -5.711997     -4.051331      5.969950
  H      -7.734264     -6.011600      5.776300
  H      -8.824190     -7.570520      7.328156
  H      -8.524848     -9.041019      9.018726
  H      -9.661881    -10.602142     10.563378
  H     -11.018089     -9.723289     12.462188
  H     -11.221063     -7.260218     12.792539
  H     -10.114449     -5.699082     11.230583
  H      -8.131335     -4.826919     10.574645
  H      -7.064880     -3.248104      9.009865
  H      -0.632454     -4.527515      5.982425
  H      -0.722625     -4.440826      7.760021
  H      -1.030994     -5.980125      6.935137
  H      -2.698689     -3.413772      6.692972
  H      -3.491363     -4.011273      8.691849
  H      -4.535345     -5.023804      7.717723
  H      -2.039842     -5.898929      9.283022
  H      -2.930360     -6.998424      8.232407
  H      -3.502799     -4.630486     11.121559
  H      -5.148997     -5.058409     12.903881
  H      -6.674166     -9.272500     13.069104
  H      -8.348503     -9.683313     14.842697
  H      -9.548356     -7.773195     15.904170
  H      -9.063414     -5.444889     15.152747
  H      -7.406213     -5.036035     13.359976
  H      -6.422117     -8.636116     10.872734
  H      -4.760852     -8.215199      9.096614
  N      -3.450594     -2.269751      4.651898
  N      -3.194146     -1.130759      5.266751
  H      -2.290176     -0.708382      5.039628
  H      -3.970478     -0.464438      5.287145
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669703787721
  N      -2.464817     -3.929069      2.466416
  C      -2.362279     -5.118473      1.618474
  C      -2.854457     -6.324752      2.398152
  N      -4.096257     -5.958159      3.124102
  C      -5.268981     -5.856610      2.219904
  C      -6.315121     -4.961347      2.857096
  N      -5.661529     -3.795194      3.456161
  Mo     -3.754291     -3.879619      3.964073
  N      -3.258602     -5.010081      5.503116
  C      -3.404788     -6.466318      5.418152
  C      -4.356778     -6.832218      4.292330
  H      -3.824744     -6.861797      6.355136
  H      -2.419462     -6.948829      5.284183
  H      -5.389531     -6.643278      4.616126
  H      -4.271255     -7.895734      4.012159
  H      -7.034035     -4.651652      2.082105
  H      -6.897147     -5.515797      3.615838
  H      -4.922450     -5.402915      1.281874
  H      -5.670674     -6.857896      1.991116
  H      -1.316485     -5.300546      1.324744
  H      -2.933206     -4.988214      0.679638
  H      -2.105858     -6.597767      3.153893
  H      -3.026187     -7.197930      1.746844
  C      -0.501795     -2.892278      1.270324
  C      -1.873992     -2.687361      1.910887
  C      -2.884720     -2.011743      0.968692
  C      -2.548799     -0.553760      0.619668
  C      -3.735512      0.136988     -0.001820
  C      -4.798268      0.578210      0.800416
  C      -5.931764      1.161518      0.241198
  C      -6.047261      1.328709     -1.150704
  C      -7.249110      1.952516     -1.746605
  C      -7.149620      2.772347     -2.884593
  C      -8.283052      3.362408     -3.443010
  C      -9.541599      3.145329     -2.876737
  C      -9.656095      2.332363     -1.746324
  C      -8.522350      1.743373     -1.187495
  C      -4.980284      0.889192     -1.952412
  C      -3.847750      0.303564     -1.387496
  C      -7.421941     -2.149365      2.764135
  C      -6.591348     -2.733305      3.912413
  C      -7.477966     -3.218594      5.068280
  C      -6.670742     -3.641580      6.302261
  C      -7.372285     -4.596052      7.237058
  C      -7.858612     -5.828762      6.774405
  C      -8.473042     -6.734188      7.634368
  C      -8.627326     -6.446697      9.001972
  C      -9.276160     -7.409761      9.916584
  C      -9.148550     -8.796128      9.718482
  C      -9.759763     -9.704048     10.582831
  C     -10.511004     -9.244984     11.667295
  C     -10.641107     -7.871074     11.880316
  C     -10.031568     -6.964538     11.015144
  C      -8.133489     -5.217238      9.466712
  C      -7.518462     -4.313349      8.601789
  C      -1.171399     -4.933629      6.856473
  C      -2.643350     -4.522383      6.761242
  C      -3.479894     -4.881476      8.018030
  C      -3.043147     -6.093026      8.862145
  C      -4.011425     -6.340763      9.991902
  C      -4.092841     -5.453622     11.075406
  C      -5.015048     -5.651362     12.099086
  C      -5.893424     -6.749291     12.082419
  C      -6.884540     -6.948011     13.161280
  C      -7.236286     -8.237798     13.593757
  C      -8.176200     -8.421732     14.606112
  C      -8.787307     -7.320483     15.209514
  C      -8.447556     -6.031677     14.791234
  C      -7.507202     -5.848362     13.778415
  C      -5.801158     -7.644101     11.004450
  C      -4.880264     -7.438673      9.978550
  H       0.176463     -3.430121      1.948077
  H      -0.051693     -1.914625      1.050822
  H      -0.564637     -3.444489      0.321737
  H      -1.738945     -2.013690      2.771524
  H      -3.864834     -2.029684      1.472126
  H      -2.996136     -2.599350      0.042219
  H      -1.684951     -0.506374     -0.059634
  H      -2.261494     -0.027289      1.546546
  H      -4.729211      0.472063      1.887091
  H      -6.729823      1.522590      0.892572
  H      -6.168733      2.970928     -3.320281
  H      -8.181340      4.003342     -4.320510
  H     -10.428204      3.607450     -3.313552
  H     -10.635809      2.149655     -1.301231
  H      -8.626670      1.091201     -0.318174
  H      -5.047699      0.989172     -3.037120
  H      -3.036033     -0.034457     -2.036507
  H      -8.191526     -2.849318      2.408758
  H      -6.783544     -1.865442      1.915393
  H      -7.941472     -1.247368      3.116787
  H      -5.947420     -1.928275      4.296445
  H      -8.108051     -4.050906      4.718513
  H      -8.174440     -2.406376      5.328558
  H      -6.346490     -2.749075      6.859276
  H      -5.744840     -4.134654      5.951389
  H      -7.760860     -6.088142      5.716680
  H      -8.856333     -7.675343      7.235898
  H      -8.543374     -9.168214      8.889351
  H      -9.640982    -10.776035     10.414725
  H     -10.984576     -9.954501     12.347571
  H     -11.213474     -7.501735     12.732456
  H     -10.152993     -5.893772     11.185404
  H      -8.202313     -4.979122     10.528902
  H      -7.133233     -3.370312      8.998540
  H      -0.624325     -4.582235      5.970342
  H      -0.710889     -4.483449      7.747316
  H      -1.045441     -6.022300      6.932153
  H      -2.667923     -3.428814      6.677666
  H      -3.472617     -4.001454      8.680421
  H      -4.529996     -5.008250      7.714471
  H      -2.036687     -5.909078      9.270254
  H      -2.967072     -7.002991      8.248864
  H      -3.412058     -4.599687     11.126191
  H      -5.038702     -4.957753     12.941764
  H      -6.755380     -9.105619     13.139342
  H      -8.433089     -9.432799     14.926748
  H      -9.523702     -7.465765     16.001510
  H      -8.924566     -5.163979     15.250589
  H      -7.266493     -4.837783     13.442331
  H      -6.486292     -8.491569     10.951338
  H      -4.839525     -8.145266      9.145202
  N      -3.455604     -2.279674      4.644734
  N      -3.197971     -1.139191      5.258204
  H      -2.310435     -0.700083      4.999327
  H      -3.985325     -0.487131      5.305328
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669912947236
  N      -2.451043     -3.923441      2.462801
  C      -2.360646     -5.104986      1.604732
  C      -2.849213     -6.314629      2.380679
  N      -4.085324     -5.949068      3.115690
  C      -5.261249     -5.834191      2.217595
  C      -6.300416     -4.941839      2.868800
  N      -5.639632     -3.783654      3.473423
  Mo     -3.730362     -3.883126      3.967587
  N      -3.226963     -5.024231      5.494887
  C      -3.379397     -6.478129      5.401429
  C      -4.343096     -6.828761      4.281212
  H      -3.791318     -6.879432      6.340802
  H      -2.397417     -6.963404      5.253287
  H      -5.371191     -6.633940      4.614926
  H      -4.268219     -7.891048      3.993310
  H      -7.024609     -4.623188      2.102321
  H      -6.878241     -5.502021      3.626645
  H      -4.917187     -5.372882      1.282519
  H      -5.668002     -6.831792      1.980955
  H      -1.318194     -5.287432      1.298771
  H      -2.941181     -4.965759      0.673113
  H      -2.096343     -6.594110      3.129631
  H      -3.027769     -7.183364      1.725206
  C      -0.498919     -2.878256      1.261239
  C      -1.867285     -2.677328      1.910628
  C      -2.884371     -1.999896      0.975988
  C      -2.552081     -0.541469      0.625258
  C      -3.743359      0.145536      0.008239
  C      -4.801343      0.589784      0.815054
  C      -5.941331      1.164102      0.259727
  C      -6.068661      1.318223     -1.132673
  C      -7.279498      1.927810     -1.725006
  C      -7.194696      2.737350     -2.871451
  C      -8.336812      3.312360     -3.427798
  C      -9.589668      3.089923     -2.851144
  C      -9.689619      2.286963     -1.712286
  C      -8.547216      1.713127     -1.155476
  C      -5.005252      0.878153     -1.938725
  C      -3.865845      0.302409     -1.377673
  C      -7.407122     -2.133837      2.822295
  C      -6.563430     -2.725972      3.954961
  C      -7.440733     -3.220336      5.119553
  C      -6.626564     -3.656839      6.344851
  C      -7.328720     -4.610939      7.277627
  C      -7.820615     -5.839117      6.810115
  C      -8.441660     -6.744059      7.665850
  C      -8.592889     -6.462198      9.035055
  C      -9.255337     -7.422886      9.942957
  C      -9.144959     -8.809347      9.735659
  C      -9.770549     -9.714873     10.592016
  C     -10.522989     -9.253425     11.674813
  C     -10.641148     -7.879471     11.893437
  C     -10.013515     -6.975207     11.038683
  C      -8.088858     -5.238654      9.505719
  C      -7.472005     -4.333097      8.643308
  C      -1.136723     -4.956541      6.842985
  C      -2.609125     -4.543849      6.752456
  C      -3.450755     -4.908625      8.004750
  C      -3.023548     -6.123824      8.846551
  C      -4.001391     -6.362906      9.969554
  C      -4.082623     -5.473250     11.050915
  C      -5.026127     -5.650260     12.058820
  C      -5.926540     -6.729959     12.028590
  C      -6.940838     -6.905715     13.089973
  C      -7.329499     -8.186937     13.516550
  C      -8.285259     -8.348618     14.518106
  C      -8.875375     -7.233031     15.116489
  C      -8.502225     -5.952638     14.700524
  C      -7.546157     -5.791748     13.698667
  C      -5.832298     -7.629483     10.954621
  C      -4.890653     -7.444102      9.943794
  H       0.183637     -3.418508      1.932569
  H      -0.051021     -1.899155      1.043874
  H      -0.566570     -3.426090      0.310457
  H      -1.727676     -2.007629      2.773511
  H      -3.861620     -2.018962      1.484934
  H      -3.000930     -2.585986      0.049280
  H      -1.691534     -0.492742     -0.058134
  H      -2.261202     -0.013609      1.550324
  H      -4.723274      0.493337      1.901984
  H      -6.735827      1.527394      0.914163
  H      -6.218491      2.939756     -3.315813
  H      -8.246499      3.945399     -4.312225
  H     -10.483125      3.540000     -3.286542
  H     -10.664800      2.099887     -1.259135
  H      -8.640224      1.067818     -0.279775
  H      -5.081654      0.968291     -3.023701
  H      -3.057946     -0.038099     -2.030136
  H      -8.180255     -2.831428      2.470098
  H      -6.778537     -1.842372      1.968917
  H      -7.922905     -1.235310      3.188996
  H      -5.915492     -1.922990      4.336814
  H      -8.075957     -4.048470      4.769003
  H      -8.133521     -2.409658      5.394452
  H      -6.290404     -2.770589      6.905583
  H      -5.708432     -4.153272      5.982959
  H      -7.727539     -6.092737      5.750405
  H      -8.836716     -7.678116      7.262433
  H      -8.539632     -9.183646      8.907729
  H      -9.663055    -10.787150     10.418373
  H     -11.010249     -9.961250     12.347074
  H     -11.222804     -7.508376     12.738452
  H     -10.127312     -5.903973     11.211898
  H      -8.153935     -5.005288     10.569574
  H      -7.078969     -3.394955      9.042944
  H      -0.591276     -4.603240      5.956387
  H      -0.673722     -4.508448      7.733607
  H      -1.010890     -6.045252      6.916059
  H      -2.632270     -3.449702      6.674207
  H      -3.448029     -4.030937      8.670086
  H      -4.499782     -5.035306      7.697058
  H      -2.018081     -5.947462      9.260349
  H      -2.952048     -7.033263      8.231255
  H      -3.388006     -4.631084     11.110091
  H      -5.050383     -4.954511     12.899611
  H      -6.861620     -9.065922     13.069858
  H      -8.568127     -9.353328     14.837068
  H      -9.622988     -7.360697     15.901003
  H      -8.964074     -5.073776     15.154351
  H      -7.277865     -4.787208     13.365707
  H      -6.531529     -8.464361     10.892113
  H      -4.852919     -8.150272      9.109976
  N      -3.422217     -2.290123      4.659793
  N      -3.154854     -1.157172      5.282940
  H      -2.280794     -0.705324      5.001223
  H      -3.945929     -0.512759      5.365574
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.669943732531
  N      -2.440217     -3.910192      2.454117
  C      -2.358782     -5.086291      1.588325
  C      -2.839674     -6.299155      2.363374
  N      -4.069761     -5.936568      3.109873
  C      -5.253531     -5.818716      2.222274
  C      -6.287458     -4.929870      2.886456
  N      -5.622218     -3.772289      3.487682
  Mo     -3.709962     -3.875066      3.966604
  N      -3.201524     -5.018872      5.489266
  C      -3.343027     -6.473215      5.387567
  C      -4.316158     -6.821027      4.275009
  H      -3.742195     -6.884333      6.328306
  H      -2.359307     -6.950384      5.225195
  H      -5.341269     -6.628758      4.618744
  H      -4.242248     -7.882216      3.982418
  H      -7.020582     -4.610237      2.128963
  H      -6.856056     -5.493883      3.648487
  H      -4.918031     -5.352943      1.286492
  H      -5.661701     -6.815569      1.984554
  H      -1.319650     -5.266832      1.269765
  H      -2.949954     -4.941906      0.664267
  H      -2.080344     -6.580400      3.104951
  H      -3.023293     -7.165832      1.706465
  C      -0.494708     -2.858452      1.250656
  C      -1.862453     -2.660936      1.902087
  C      -2.882354     -1.985952      0.968308
  C      -2.554360     -0.527396      0.614324
  C      -3.747376      0.152050     -0.007842
  C      -4.808021      0.597168      0.794930
  C      -5.950439      1.161717      0.234472
  C      -6.077662      1.304253     -1.159150
  C      -7.292086      1.900975     -1.757288
  C      -7.211903      2.701412     -2.910442
  C      -8.357526      3.263659     -3.472612
  C      -9.609292      3.037307     -2.895184
  C      -9.704597      2.243502     -1.749534
  C      -8.558723      1.682417     -1.186890
  C      -5.011178      0.864177     -1.961117
  C      -3.869254      0.298578     -1.394969
  C      -7.394587     -2.123297      2.852266
  C      -6.541950     -2.714212      3.978361
  C      -7.412072     -3.205619      5.151938
  C      -6.591782     -3.640437      6.374740
  C      -7.297934     -4.580672      7.316914
  C      -7.791780     -5.812231      6.861209
  C      -8.429093     -6.700563      7.722011
  C      -8.595882     -6.397688      9.084990
  C      -9.290910     -7.334546      9.993585
  C      -9.196701     -8.725472      9.809408
  C      -9.861322     -9.608603     10.659776
  C     -10.639930     -9.119797     11.711686
  C     -10.743082     -7.741119     11.906546
  C     -10.073653     -6.859246     11.060061
  C      -8.083411     -5.173533      9.545728
  C      -7.449125     -4.284994      8.677858
  C      -1.126747     -4.927068      6.860218
  C      -2.604748     -4.537268      6.755859
  C      -3.456282     -4.923816      7.995471
  C      -3.007853     -6.124972      8.845767
  C      -3.994190     -6.385926      9.956426
  C      -4.106465     -5.499645     11.037650
  C      -5.055166     -5.699553     12.036228
  C      -5.927977     -6.801619     11.998403
  C      -6.938623     -7.008559     13.057831
  C      -7.284219     -8.300718     13.488536
  C      -8.228177     -8.491083     14.496133
  C      -8.850425     -7.394142     15.096255
  C      -8.522404     -6.103335     14.674464
  C      -7.576949     -5.913623     13.667559
  C      -5.804122     -7.696207     10.923040
  C      -4.859263     -7.486383      9.919928
  H       0.189506     -3.398407      1.920506
  H      -0.049023     -1.878131      1.034122
  H      -0.562332     -3.405140      0.299153
  H      -1.722602     -1.991513      2.765052
  H      -3.859224     -2.006749      1.477828
  H      -2.998225     -2.573104      0.042152
  H      -1.692709     -0.477609     -0.067635
  H      -2.267170      0.004520      1.538254
  H      -4.730247      0.509136      1.882594
  H      -6.747183      1.526001      0.885605
  H      -6.236750      2.906954     -3.355650
  H      -8.270774      3.889745     -4.362353
  H     -10.505547      3.477276     -3.335143
  H     -10.678813      2.053505     -1.295510
  H      -8.648003      1.043990     -0.305720
  H      -5.087087      0.945871     -3.046801
  H      -3.059039     -0.042304     -2.044371
  H      -8.169641     -2.821844      2.506200
  H      -6.772676     -1.831331      1.994259
  H      -7.908553     -1.225413      3.223147
  H      -5.891475     -1.910388      4.353697
  H      -8.049975     -4.034461      4.807987
  H      -8.102224     -2.393733      5.429574
  H      -6.243619     -2.753387      6.927007
  H      -5.682313     -4.146480      6.008393
  H      -7.691709     -6.079268      5.805364
  H      -8.830941     -7.634782      7.325886
  H      -8.575069     -9.121524      9.004031
  H      -9.766351    -10.684866     10.504396
  H     -11.159720     -9.810086     12.377839
  H     -11.348382     -7.348667     12.724819
  H     -10.178380     -5.783910     11.212637
  H      -8.159734     -4.923962     10.605292
  H      -7.051387     -3.345221      9.068503
  H      -0.577897     -4.561754      5.980614
  H      -0.680517     -4.474101      7.756988
  H      -0.983671     -6.013743      6.931422
  H      -2.643468     -3.443052      6.684226
  H      -3.490575     -4.045632      8.659194
  H      -4.496565     -5.082550      7.671992
  H      -2.012687     -5.921553      9.271871
  H      -2.905357     -7.033804      8.233848
  H      -3.429596     -4.643787     11.105688
  H      -5.100093     -5.008273     12.879731
  H      -6.789775     -9.165056     13.042227
  H      -8.476545     -9.503702     14.818583
  H      -9.588565     -7.544404     15.885713
  H      -9.009740     -5.238967     15.129334
  H      -7.342061     -4.901443     13.332727
  H      -6.479804     -8.549919     10.855865
  H      -4.795732     -8.191611      9.086883
  N      -3.400278     -2.284953      4.663950
  N      -3.127192     -1.155677      5.291899
  H      -2.275756     -0.682691      4.977358
  H      -3.926136     -0.528030      5.417149
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670092454295
  N      -2.465656     -3.922080      2.439895
  C      -2.385220     -5.100798      1.576973
  C      -2.851281     -6.313847      2.361136
  N      -4.076045     -5.956175      3.118177
  C      -5.269768     -5.852372      2.242530
  C      -6.304030     -4.968632      2.912751
  N      -5.642809     -3.802307      3.501946
  Mo     -3.725143     -3.882406      3.961072
  N      -3.207951     -5.014007      5.490368
  C      -3.325749     -6.471070      5.391233
  C      -4.304420     -6.836570      4.289727
  H      -3.706246     -6.888024      6.336524
  H      -2.335676     -6.930990      5.218211
  H      -5.328601     -6.652129      4.641332
  H      -4.221795     -7.898390      4.002050
  H      -7.047636     -4.658611      2.161524
  H      -6.859824     -5.533151      3.683815
  H      -4.948443     -5.389487      1.300276
  H      -5.672534     -6.853763      2.014808
  H      -1.348175     -5.276290      1.249633
  H      -2.985994     -4.963362      0.658103
  H      -2.082678     -6.587240      3.096109
  H      -3.035619     -7.184112      1.709105
  C      -0.513120     -2.875689      1.240500
  C      -1.882979     -2.675181      1.887025
  C      -2.897819     -1.998732      0.948996
  C      -2.563124     -0.540218      0.600894
  C      -3.749059      0.150111     -0.022579
  C      -4.812880      0.592809      0.777532
  C      -5.945566      1.175087      0.215617
  C      -6.059466      1.339257     -1.176845
  C      -7.261037      1.960274     -1.775946
  C      -7.160439      2.777250     -2.915851
  C      -8.293491      3.364093     -3.478305
  C      -9.552953      3.146507     -2.914277
  C      -9.668545      2.336541     -1.781839
  C      -8.535180      1.750828     -1.218963
  C      -4.991124      0.898895     -1.976142
  C      -3.859189      0.314893     -1.408577
  C      -7.411782     -2.152416      2.855768
  C      -6.568457     -2.747421      3.987088
  C      -7.442645     -3.247426      5.150365
  C      -6.621111     -3.687570      6.369380
  C      -7.330026     -4.624529      7.313696
  C      -7.812761     -5.862518      6.863370
  C      -8.444447     -6.751477      7.727877
  C      -8.617286     -6.441659      9.088489
  C      -9.288792     -7.386932     10.005866
  C      -9.164779     -8.776644      9.830039
  C      -9.800258     -9.668375     10.693682
  C     -10.575218     -9.189519     11.752616
  C     -10.704554     -7.812069     11.941595
  C     -10.067694     -6.921465     11.079376
  C      -8.123065     -5.207752      9.542092
  C      -7.492696     -4.319672      8.671231
  C      -1.130645     -4.907944      6.857470
  C      -2.609630     -4.523538      6.754007
  C      -3.454861     -4.907874      7.998631
  C      -2.994596     -6.098748      8.857721
  C      -3.977377     -6.360160      9.971431
  C      -4.090389     -5.471163     11.050482
  C      -5.038683     -5.669769     12.049763
  C      -5.911386     -6.771880     12.013584
  C      -6.930745     -6.969943     13.066186
  C      -7.287091     -8.258950     13.497638
  C      -8.247485     -8.441363     14.490980
  C      -8.875349     -7.339318     15.075832
  C      -8.534532     -6.051490     14.655258
  C      -7.573040     -5.869696     13.662036
  C      -5.784906     -7.670627     10.942168
  C      -4.839369     -7.463054      9.939286
  H       0.167948     -3.416575      1.912859
  H      -0.064835     -1.896158      1.025558
  H      -0.578214     -3.422050      0.288700
  H      -1.745006     -2.004533      2.749114
  H      -3.877213     -2.018382      1.453798
  H      -3.009618     -2.584058      0.021264
  H      -1.698591     -0.491973     -0.077506
  H      -2.276380     -0.013274      1.527807
  H      -4.744911      0.489638      1.864521
  H      -6.744211      1.537763      0.865357
  H      -6.178884      2.976182     -3.349907
  H      -8.190870      4.002727     -4.357374
  H     -10.439309      3.606044     -3.354283
  H     -10.648950      2.153529     -1.338370
  H      -8.640478      1.100651     -0.348234
  H      -5.057164      0.996744     -3.061132
  H      -3.046469     -0.023957     -2.055920
  H      -8.179878     -2.851383      2.495289
  H      -6.781155     -1.851881      2.006931
  H      -7.933999     -1.259095      3.226366
  H      -5.922640     -1.944815      4.372713
  H      -8.077528     -4.075754      4.799440
  H      -8.135722     -2.439364      5.432155
  H      -6.268707     -2.801832      6.921133
  H      -5.713599     -4.197277      6.001288
  H      -7.702156     -6.137481      5.810540
  H      -8.830838     -7.694905      7.338162
  H      -8.543515     -9.163588      9.019940
  H      -9.683274    -10.743292     10.544040
  H     -11.069910     -9.886528     12.430838
  H     -11.302527     -7.427389     12.768991
  H     -10.190407     -5.847576     11.228520
  H      -8.204681     -4.953351     10.599893
  H      -7.105299     -3.373788      9.058056
  H      -0.585270     -4.546523      5.974198
  H      -0.683540     -4.447652      7.750061
  H      -0.983692     -5.993752      6.935496
  H      -2.651875     -3.430001      6.677134
  H      -3.495323     -4.025300      8.656169
  H      -4.493741     -5.077911      7.677557
  H      -2.000678     -5.883702      9.281181
  H      -2.884532     -7.011186      8.252824
  H      -3.415780     -4.613269     11.115575
  H      -5.086784     -4.974354     12.889745
  H      -6.791557     -9.127293     13.060320
  H      -8.506035     -9.451726     14.812440
  H      -9.627144     -7.483297     15.853488
  H      -9.025588     -5.183286     15.098689
  H      -7.330136     -4.859897     13.325434
  H      -6.462104     -8.523406     10.874939
  H      -4.775370     -8.170126      9.107827
  N      -3.425409     -2.287220      4.649806
  N      -3.158188     -1.153335      5.272785
  H      -2.332441     -0.657083      4.926575
  H      -3.967976     -0.546665      5.427794
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670138270766
  N      -2.480232     -3.938817      2.403783
  C      -2.410446     -5.114322      1.535105
  C      -2.843318     -6.333423      2.329074
  N      -4.052305     -5.989446      3.116700
  C      -5.268436     -5.900819      2.271006
  C      -6.297047     -5.031602      2.968023
  N      -5.637915     -3.856237      3.542402
  Mo     -3.708432     -3.906739      3.950810
  N      -3.160252     -5.029129      5.475816
  C      -3.243478     -6.488777      5.371890
  C      -4.241088     -6.872300      4.293958
  H      -3.585990     -6.920863      6.324613
  H      -2.247159     -6.921728      5.168423
  H      -5.259729     -6.702759      4.668827
  H      -4.147950     -7.932927      4.005129
  H      -7.064566     -4.731426      2.237103
  H      -6.823729     -5.604729      3.752916
  H      -4.977252     -5.433274      1.321207
  H      -5.663844     -6.907203      2.052569
  H      -1.380864     -5.278614      1.180278
  H      -3.036974     -4.980745      0.633124
  H      -2.053246     -6.598073      3.044195
  H      -3.034238     -7.205350      1.681148
  C      -0.537818     -2.888387      1.191109
  C      -1.902616     -2.689878      1.849388
  C      -2.923602     -2.007672      0.922417
  C      -2.583623     -0.548989      0.580035
  C      -3.766990      0.155593     -0.032049
  C      -4.823670      0.600190      0.776510
  C      -5.950241      1.204020      0.225193
  C      -6.064816      1.389117     -1.164604
  C      -7.257338      2.038092     -1.752029
  C      -7.145141      2.870390     -2.879740
  C      -8.269088      3.485106     -3.430545
  C      -9.530852      3.280773     -2.866720
  C      -9.657927      2.455850     -1.746355
  C      -8.533610      1.842239     -1.195104
  C      -5.004779      0.944393     -1.972487
  C      -3.879052      0.338543     -1.415577
  C      -7.411336     -2.203132      2.917997
  C      -6.568931     -2.813222      4.042268
  C      -7.442166     -3.336606      5.194002
  C      -6.616952     -3.799872      6.401738
  C      -7.331897     -4.741794      7.337289
  C      -7.805770     -5.979771      6.877093
  C      -8.445438     -6.873248      7.730899
  C      -8.636596     -6.567537      9.089999
  C      -9.311466     -7.519341      9.998099
  C      -9.171484     -8.907797      9.823923
  C      -9.810005     -9.805961     10.678829
  C     -10.602219     -9.334758     11.728216
  C     -10.744584     -7.958517     11.917587
  C     -10.106103     -7.061608     11.063356
  C      -8.154266     -5.332655      9.552913
  C      -7.514417     -4.440534      8.693125
  C      -1.087339     -4.918140      6.850283
  C      -2.564293     -4.529974      6.737419
  C      -3.416784     -4.900026      7.981785
  C      -2.958423     -6.071443      8.868034
  C      -3.948873     -6.304705      9.981123
  C      -4.056425     -5.397324     11.045437
  C      -5.017969     -5.563783     12.037938
  C      -5.910504     -6.650058     12.008541
  C      -6.949579     -6.809203     13.048141
  C      -7.337794     -8.082959     13.496893
  C      -8.321146     -8.228883     14.473479
  C      -8.940604     -7.104738     15.024083
  C      -8.567433     -5.831577     14.586857
  C      -7.583104     -5.686189     13.609996
  C      -5.787631     -7.568772     10.953991
  C      -4.828314     -7.393784      9.958189
  H       0.147474     -3.434674      1.854808
  H      -0.089722     -1.908113      0.979273
  H      -0.610802     -3.428104      0.236102
  H      -1.756744     -2.022380      2.712468
  H      -3.899363     -2.026486      1.434417
  H      -3.043531     -2.588025     -0.007389
  H      -1.722840     -0.502591     -0.103256
  H      -2.287198     -0.029403      1.508085
  H      -4.754135      0.482803      1.861971
  H      -6.742306      1.568689      0.881837
  H      -6.161216      3.059154     -3.312945
  H      -8.157328      4.135310     -4.299966
  H     -10.410066      3.762294     -3.297455
  H     -10.640337      2.283234     -1.303189
  H      -8.648236      1.181224     -0.333796
  H      -5.071959      1.057802     -3.055883
  H      -3.071905     -0.001311     -2.069343
  H      -8.171159     -2.901254      2.538774
  H      -6.778184     -1.880910      2.078928
  H      -7.943662     -1.321713      3.302561
  H      -5.927815     -2.014586      4.443378
  H      -8.075539     -4.159668      4.828263
  H      -8.136824     -2.535954      5.492430
  H      -6.254371     -2.923930      6.962504
  H      -5.716255     -4.312475      6.020765
  H      -7.679510     -6.251696      5.825174
  H      -8.822199     -7.817709      7.334281
  H      -8.536995     -9.288265      9.021037
  H      -9.681877    -10.879683     10.529725
  H     -11.099002    -10.036603     12.399932
  H     -11.353129     -7.579609     12.740004
  H     -10.238445     -5.988961     11.212685
  H      -8.250223     -5.082364     10.610372
  H      -7.136271     -3.494047      9.088007
  H      -0.538197     -4.568967      5.964495
  H      -0.641790     -4.448101      7.738485
  H      -0.943681     -6.003350      6.942179
  H      -2.602004     -3.437195      6.651055
  H      -3.470431     -4.006616      8.623589
  H      -4.450861     -5.083877      7.653991
  H      -1.966862     -5.847225      9.292013
  H      -2.846011     -6.997358      8.284345
  H      -3.368805     -4.549219     11.102936
  H      -5.063668     -4.853406     12.865518
  H      -6.851136     -8.968480     13.084796
  H      -8.605532     -9.228122     14.807498
  H      -9.710795     -7.220279     15.788354
  H      -9.051076     -4.946284     15.003812
  H      -7.315367     -4.687523     13.259147
  H      -6.480732     -8.409147     10.891582
  H      -4.769148     -8.114205      9.137891
  N      -3.419761     -2.308381      4.635219
  N      -3.154884     -1.171818      5.255546
  H      -2.376970     -0.638039      4.857742
  H      -3.976192     -0.600575      5.472308
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670324011240
  N      -2.481728     -3.927812      2.395007
  C      -2.416665     -5.094339      1.514213
  C      -2.834763     -6.321906      2.302675
  N      -4.037869     -5.990693      3.104759
  C      -5.262792     -5.905795      2.271736
  C      -6.290224     -5.047493      2.983506
  N      -5.634077     -3.868708      3.554322
  Mo     -3.701797     -3.910247      3.948343
  N      -3.145653     -5.036143      5.467514
  C      -3.202920     -6.495797      5.348184
  C      -4.207446     -6.883016      4.278367
  H      -3.523667     -6.945830      6.300384
  H      -2.201927     -6.907847      5.125310
  H      -5.223821     -6.725858      4.664482
  H      -4.106604     -7.940751      3.981561
  H      -7.068474     -4.750990      2.262517
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  H      -4.984084     -5.430765      1.321949
  H      -5.653466     -6.913618      2.051257
  H      -1.390721     -5.250447      1.145504
  H      -3.054833     -4.955164      0.621392
  H      -2.035933     -6.586770      3.007851
  H      -3.026972     -7.190322      1.650438
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  C      -7.133795      2.881333     -2.910484
  C      -8.254661      3.493542     -3.470281
  C      -9.520486      3.286131     -2.916772
  C      -9.654723      2.460728     -1.797614
  C      -8.533492      1.849675     -1.237307
  C      -4.997045      0.959176     -1.986907
  C      -3.874608      0.355225     -1.421419
  C      -7.410859     -2.223054      2.924828
  C      -6.568431     -2.827340      4.051984
  C      -7.441696     -3.349464      5.204522
  C      -6.614884     -3.804421      6.414431
  C      -7.332670     -4.734811      7.358210
  C      -7.790470     -5.984182      6.913000
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  C      -9.326660     -7.482080     10.038611
  C      -9.177272     -8.872038      9.885312
  C      -9.821080     -9.761830     10.744924
  C     -10.628368     -9.280506     11.778075
  C     -10.780650     -7.902547     11.946250
  C     -10.136906     -7.013940     11.087380
  C      -8.181689     -5.293044      9.571815
  C      -7.537059     -4.410747      8.705376
  C      -1.085717     -4.916590      6.858641
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  C      -3.424575     -4.926411      7.972489
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  C      -3.946863     -6.328343      9.974988
  C      -4.055967     -5.425979     11.043337
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  C      -7.335257     -8.125545     13.482407
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  C      -8.931036     -7.155109     15.021977
  C      -8.559566     -5.879802     14.589787
  C      -7.579602     -5.729451     13.609301
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  H       0.142451     -3.411478      1.855335
  H      -0.096198     -1.879147      0.990214
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  H      -6.146831      3.072425     -3.335688
  H      -8.137328      4.144118     -4.338691
  H     -10.397334      3.765575     -3.354589
  H     -10.640304      2.285666     -1.362511
  H      -8.653632      1.188124     -0.377164
  H      -5.056159      1.072347     -3.070796
  H      -3.061941      0.016772     -2.069049
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  H      -7.949896     -1.344688      3.307090
  H      -5.930455     -2.025662      4.451927
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  H      -9.685338    -10.836788     10.612445
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  H     -11.401801     -7.515746     12.755444
  H     -10.277301     -5.940052     11.219667
  H      -8.294725     -5.025045     10.623272
  H      -7.170856     -3.454875      9.088542
  H      -0.533499     -4.559961      5.977723
  H      -0.650341     -4.445265      7.751177
  H      -0.933449     -6.000777      6.948472
  H      -2.610342     -3.447039      6.657490
  H      -3.503225     -4.034279      8.613419
  H      -4.451311     -5.131162      7.634409
  H      -1.967510     -5.851341      9.291370
  H      -2.829580     -7.015528      8.284506
  H      -3.367930     -4.578552     11.105765
  H      -5.063762     -4.891967     12.865997
  H      -6.849450     -9.009002     13.064777
  H      -8.597553     -9.277371     14.792397
  H      -9.697813     -7.274600     15.789072
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  H      -7.312417     -4.728846     13.263538
  H      -6.477374     -8.439247     10.874807
  H      -4.764631     -8.135108      9.123347
  N      -3.423704     -2.314783      4.642870
  N      -3.162356     -1.181853      5.271836
  H      -2.427446     -0.613690      4.841202
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126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670443078945
  N      -2.488037     -3.911066      2.386027
  C      -2.437934     -5.065592      1.488926
  C      -2.833470     -6.304155      2.271185
  N      -4.022421     -5.989246      3.101314
  C      -5.263572     -5.907284      2.292342
  C      -6.283383     -5.061256      3.029054
  N      -5.625542     -3.878065      3.588443
  Mo     -3.688093     -3.913021      3.953957
  N      -3.113233     -5.044029      5.462168
  C      -3.141564     -6.502641      5.325039
  C      -4.159145     -6.894874      4.269602
  H      -3.431215     -6.973004      6.277931
  H      -2.137197     -6.890378      5.075191
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  H      -4.049650     -7.948385      3.961126
  H      -7.079659     -4.770412      2.325753
  H      -6.771984     -5.649041      3.827722
  H      -5.005159     -5.423040      1.341531
  H      -5.651189     -6.916187      2.071173
  H      -1.420139     -5.212607      1.094798
  H      -3.096455     -4.917745      0.612548
  H      -2.018110     -6.572804      2.955719
  H      -3.034249     -7.166254      1.613191
  C      -0.558812     -2.828956      1.186361
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  C      -2.951894     -1.969068      0.920485
  C      -2.615226     -0.509689      0.578818
  C      -3.791021      0.189267     -0.053895
  C      -4.862474      0.633876      0.734995
  C      -5.979703      1.235428      0.162361
  C      -6.069838      1.417606     -1.229596
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  C      -7.120180      2.895619     -2.965795
  C      -8.234725      3.506722     -3.539217
  C      -9.506908      3.298636     -3.000653
  C      -9.653866      2.473905     -1.882605
  C      -8.538905      1.864110     -1.308540
  C      -4.995165      0.972614     -2.017651
  C      -3.878684      0.369686     -1.439510
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  C      -6.558094     -2.837383      4.091065
  C      -7.428122     -3.360675      5.246163
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  C      -7.314820     -4.738618      7.401651
  C      -7.759054     -5.996807      6.967624
  C      -8.415256     -6.869759      7.829449
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  C      -9.196362     -8.845945      9.948857
  C      -9.856709     -9.726226     10.805451
  C     -10.679529     -9.233369     11.820563
  C     -10.830740     -7.853587     11.973947
  C     -10.169831     -6.974410     11.118673
  C      -8.196415     -5.267868      9.608979
  C      -7.541668     -4.395591      8.739890
  C      -1.067976     -4.917297      6.872080
  C      -2.549104     -4.551660      6.739511
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  C      -2.943322     -6.111999      8.860634
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  H       0.127428     -3.382342      1.843007
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  H      -3.068234     -2.548163     -0.010494
  H      -1.745290     -0.461988     -0.092710
  H      -2.332642      0.014396      1.508759
  H      -4.812401      0.519288      1.821761
  H      -6.783703      1.600652      0.803994
  H      -6.128328      3.086788     -3.379464
  H      -8.107667      4.156822     -4.406623
  H     -10.378837      3.777071     -3.449287
  H     -10.644490      2.298368     -1.459292
  H      -8.668735      1.202835     -0.449605
  H      -5.043617      1.083062     -3.102351
  H      -3.059782      0.029103     -2.078131
  H      -8.153078     -2.936822      2.581390
  H      -6.769187     -1.900352      2.131706
  H      -7.946355     -1.357879      3.352340
  H      -5.919236     -2.036103      4.490444
  H      -8.057534     -4.189472      4.886053
  H      -8.126007     -2.563390      5.546133
  H      -6.219031     -2.937993      6.998222
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  H      -7.598895     -6.298341      5.928224
  H      -8.770782     -7.830209      7.452268
  H      -8.538360     -9.242229      9.173112
  H      -9.722089    -10.802660     10.684444
  H     -11.195039     -9.920851     12.492914
  H     -11.466092     -7.458093     12.767731
  H     -10.311270     -5.899043     11.237361
  H      -8.329044     -4.984278     10.654118
  H      -7.185383     -3.432492      9.113703
  H      -0.511426     -4.554050      5.996535
  H      -0.643235     -4.445215      7.769290
  H      -0.908418     -6.000519      6.960353
  H      -2.602588     -3.458591      6.668148
  H      -3.519296     -4.065537      8.605423
  H      -4.437718     -5.176319      7.614649
  H      -1.960955     -5.866330      9.293334
  H      -2.808674     -7.038650      8.282211
  H      -3.361639     -4.615522     11.109515
  H      -5.065712     -4.934703     12.860639
  H      -6.858302     -9.048974     13.029345
  H      -8.601494     -9.324722     14.760871
  H      -9.695348     -7.325612     15.772654
  H      -9.039270     -5.044217     15.006429
  H      -7.315237     -4.769304     13.252483
  H      -6.481377     -8.465439     10.842271
  H      -4.762082     -8.154282      9.098033
  N      -3.416938     -2.321296      4.659500
  N      -3.158389     -1.192836      5.297232
  H      -2.467529     -0.591129      4.840109
  H      -3.985317     -0.689514      5.630330
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670515569285
  N      -2.481389     -3.898451      2.376565
  C      -2.442962     -5.041030      1.463607
  C      -2.819928     -6.290917      2.236514
  N      -3.996990     -5.991962      3.090155
  C      -5.250965     -5.911113      2.301151
  C      -6.263962     -5.078189      3.061274
  N      -5.606110     -3.891769      3.613859
  Mo     -3.664196     -3.921369      3.956943
  N      -3.072803     -5.062024      5.451519
  C      -3.081674     -6.519120      5.296437
  C      -4.107818     -6.912399      4.249791
  H      -3.350014     -7.005722      6.247371
  H      -2.075701     -6.889378      5.027263
  H      -5.114915     -6.791269      4.671526
  H      -3.990104     -7.960970      3.927855
  H      -7.075824     -4.791475      2.374333
  H      -6.730778     -5.674787      3.866347
  H      -5.009520     -5.416256      1.351357
  H      -5.635340     -6.920497      2.076694
  H      -1.432075     -5.178618      1.048876
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  H      -1.991629     -6.564696      2.903386
  H      -3.028117     -7.145756      1.571496
  C      -0.564293     -2.797338      1.177506
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  C      -2.963388     -1.949555      0.924345
  C      -2.631250     -0.489288      0.582789
  C      -3.807624      0.206297     -0.052461
  C      -4.881812      0.649059      0.733594
  C      -5.999146      1.247455      0.157699
  C      -6.086596      1.427788     -1.234634
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  C      -8.252684      3.506969     -3.552087
  C      -9.525667      3.294037     -3.017302
  C      -9.672747      2.469603     -1.899070
  C      -8.557089      1.864816     -1.321044
  C      -5.009011      0.984824     -2.019855
  C      -3.892384      0.385347     -1.438478
  C      -7.383119     -2.246313      2.994621
  C      -6.539901     -2.853592      4.118935
  C      -7.412095     -3.380208      5.271129
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  C      -7.732639     -6.022610      7.000013
  C      -8.399885     -6.889487      7.859288
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  C      -9.368465     -7.453313     10.106076
  C      -9.215710     -8.846018      9.982548
  C      -9.889679     -9.720433     10.834409
  C     -10.732031     -9.220771     11.829890
  C     -10.888319     -7.840030     11.968730
  C     -10.214037     -6.966735     11.117988
  C      -8.224556     -5.265601      9.623517
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  C      -4.030281     -5.482327     11.033535
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  H       0.124751     -3.355566      1.827027
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  H      -6.805672      1.611243      0.796966
  H      -6.145071      3.095507     -3.385559
  H      -8.125638      4.156880     -4.419640
  H     -10.398166      3.768475     -3.469071
  H     -10.663974      2.290303     -1.478766
  H      -8.686821      1.203548     -0.462101
  H      -5.055454      1.093755     -3.104798
  H      -3.071262      0.045813     -2.074816
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  H      -7.932763     -1.376954      3.382308
  H      -5.902317     -2.052904      4.521433
  H      -8.039463     -4.209502      4.908484
  H      -8.111354     -2.584513      5.571901
  H      -6.200626     -2.960859      7.022335
  H      -5.692691     -4.365937      6.089034
  H      -7.551421     -6.334402      5.967097
  H      -8.742429     -7.856301      7.486488
  H      -8.542398     -9.247713      9.222920
  H      -9.750579    -10.797554     10.725143
  H     -11.258921     -9.903497     12.498272
  H     -11.539075     -7.439081     12.747162
  H     -10.360632     -5.890794     11.224444
  H      -8.378997     -4.970225     10.662388
  H      -7.216365     -3.429125      9.125449
  H      -0.475289     -4.583028      6.008053
  H      -0.619860     -4.478754      7.780020
  H      -0.882253     -6.031375      6.965066
  H      -2.569176     -3.485097      6.671625
  H      -3.511649     -4.099046      8.591557
  H      -4.412906     -5.216005      7.592394
  H      -1.946834     -5.897895      9.289312
  H      -2.796595     -7.072030      8.280680
  H      -3.324476     -4.650821     11.110553
  H      -5.039310     -4.947854     12.855555
  H      -6.919594     -9.028944     12.987101
  H      -8.669957     -9.279991     14.715144
  H      -9.716709     -7.265500     15.745914
  H      -9.007945     -4.992977     15.000445
  H      -7.276233     -4.742186     13.250231
  H      -6.512083     -8.442507     10.815869
  H      -4.781862     -8.154455      9.078355
  N      -3.399789     -2.334572      4.676149
  N      -3.143965     -1.211990      5.324547
  H      -2.497891     -0.577815      4.846642
  H      -3.966230     -0.744662      5.716239
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670579813433
  N      -2.463629     -3.885129      2.371421
  C      -2.444319     -5.019710      1.447696
  C      -2.807825     -6.276728      2.214669
  N      -3.968837     -5.985567      3.094115
  C      -5.236959     -5.901166      2.327731
  C      -6.235703     -5.073352      3.111354
  N      -5.570371     -3.884657      3.649998
  Mo     -3.623387     -3.920379      3.967685
  N      -3.014526     -5.071095      5.448091
  C      -3.019478     -6.527027      5.282774
  C      -4.055834     -6.918375      4.245449
  H      -3.274573     -7.020159      6.233958
  H      -2.015260     -6.892394      5.000418
  H      -5.058049     -6.811083      4.682401
  H      -3.934970     -7.962598      3.911031
  H      -7.064278     -4.790183      2.443265
  H      -6.679754     -5.673609      3.926488
  H      -5.011427     -5.400053      1.377288
  H      -5.624189     -6.909612      2.104258
  H      -1.442144     -5.153536      1.011095
  H      -3.135633     -4.854169      0.600342
  H      -1.966775     -6.560748      2.861319
  H      -3.031440     -7.123685      1.544756
  C      -0.564163     -2.774202      1.156751
  C      -1.926445     -2.611463      1.832070
  C      -2.970209     -1.937325      0.925487
  C      -2.644569     -0.478180      0.573752
  C      -3.826783      0.210928     -0.057617
  C      -4.898070      0.653300      0.732366
  C      -6.021617      1.243194      0.159611
  C      -6.118317      1.414734     -1.233210
  C      -7.309312      2.044581     -1.844240
  C      -7.188858      2.870862     -2.975597
  C      -8.311569      3.465290     -3.550623
  C      -9.580175      3.245788     -3.008094
  C      -9.715359      2.426702     -1.884443
  C      -8.592261      1.833628     -1.308704
  C      -5.043043      0.973082     -2.022364
  C      -3.920207      0.382292     -1.444112
  C      -7.336589     -2.225884      3.037776
  C      -6.498539     -2.844352      4.159858
  C      -7.376042     -3.372880      5.307488
  C      -6.549104     -3.850430      6.509398
  C      -7.284689     -4.763397      7.455141
  C      -7.709153     -6.031097      7.028179
  C      -8.395914     -6.889972      7.880156
  C      -8.682724     -6.519873      9.206461
  C      -9.410545     -7.435778     10.111181
  C      -9.266900     -8.830178      9.995513
  C      -9.964016     -9.696211     10.837015
  C     -10.820942     -9.186627     11.814769
  C     -10.967715     -7.804252     11.946868
  C     -10.270327     -6.939332     11.106236
  C      -8.246500     -5.256328      9.637240
  C      -7.561725     -4.397637      8.777758
  C      -0.990048     -4.976830      6.890035
  C      -2.465995     -4.597193      6.738278
  C      -3.357241     -5.007813      7.945301
  C      -2.900322     -6.165948      8.849692
  C      -3.914441     -6.392607      9.942814
  C      -4.004748     -5.509438     11.028499
  C      -4.988322     -5.663912     12.001466
  C      -5.921810     -6.712931     11.929218
  C      -6.980507     -6.860490     12.951124
  C      -7.433276     -8.129448     13.349959
  C      -8.419943     -8.263188     14.324947
  C      -8.979843     -7.131322     14.921833
  C      -8.548100     -5.862499     14.528534
  C      -7.559819     -5.729335     13.553754
  C      -5.816873     -7.608201     10.852655
  C      -4.834913     -7.445538      9.876963
  H       0.129869     -3.335148      1.798487
  H      -0.126348     -1.783812      0.973268
  H      -0.638717     -3.283802      0.185402
  H      -1.783157     -1.956696      2.704846
  H      -3.938089     -1.963547      1.452370
  H      -3.100166     -2.518414     -0.002445
  H      -1.778993     -0.430256     -0.103417
  H      -2.358686      0.053710      1.498307
  H      -4.843417      0.546124      1.819712
  H      -6.826507      1.606405      0.801281
  H      -6.200034      3.070253     -3.392624
  H      -8.194013      4.111050     -4.422602
  H     -10.458486      3.711013     -3.458189
  H     -10.703092      2.242316     -1.458154
  H      -8.712418      1.176112     -0.445497
  H      -5.096771      1.075425     -3.107621
  H      -3.101366      0.042392     -2.083200
  H      -8.080183     -2.928597      2.635953
  H      -6.697315     -1.880821      2.212828
  H      -7.887494     -1.359666      3.430674
  H      -5.856268     -2.050022      4.567599
  H      -8.009818     -4.194299      4.937892
  H      -8.068789     -2.574018      5.614650
  H      -6.157117     -2.980257      7.060121
  H      -5.668331     -4.385314      6.116722
  H      -7.510646     -6.349460      6.000445
  H      -8.735227     -7.857610      7.506582
  H      -8.582830     -9.240384      9.250191
  H      -9.831741    -10.774745     10.733281
  H     -11.366625     -9.862811     12.474715
  H     -11.630161     -7.395189     12.711164
  H     -10.410952     -5.861992     11.206628
  H      -8.418322     -4.953464     10.671235
  H      -7.223289     -3.426130      9.146524
  H      -0.417555     -4.614335      6.024528
  H      -0.573729     -4.513267      7.795572
  H      -0.842280     -6.061976      6.975218
  H      -2.509721     -3.503019      6.679720
  H      -3.473139     -4.119715      8.586548
  H      -4.369471     -5.232482      7.577964
  H      -1.920029     -5.929780      9.291653
  H      -2.772764     -7.095829      8.274496
  H      -3.284994     -4.691372     11.119196
  H      -5.019148     -4.975253     12.847744
  H      -6.990755     -9.021716     12.904082
  H      -8.752995     -9.259062     14.621975
  H      -9.752373     -7.237453     15.685165
  H      -8.986879     -4.970601     14.979815
  H      -7.241331     -4.732921     13.241037
  H      -6.537683     -8.421830     10.760632
  H      -4.788441     -8.147548      9.040054
  N      -3.355247     -2.337231      4.694888
  N      -3.097839     -1.220689      5.350776
  H      -2.499121     -0.555856      4.853912
  H      -3.906141     -0.789694      5.807282
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670633112495
  N      -2.434837     -3.877880      2.373253
  C      -2.422138     -5.010024      1.446160
  C      -2.789328     -6.268845      2.207848
  N      -3.946066     -5.976431      3.093147
  C      -5.217216     -5.881592      2.331922
  C      -6.207616     -5.052294      3.124488
  N      -5.535172     -3.867118      3.662503
  Mo     -3.586627     -3.916914      3.974921
  N      -2.977287     -5.080136      5.445837
  C      -2.992929     -6.535462      5.275060
  C      -4.032602     -6.917163      4.237356
  H      -3.251835     -7.028613      6.225024
  H      -1.991370     -6.907662      4.992178
  H      -5.034081     -6.812129      4.676629
  H      -3.914258     -7.958889      3.894469
  H      -7.040438     -4.765127      2.463386
  H      -6.647177     -5.653908      3.940970
  H      -4.992531     -5.376850      1.383157
  H      -5.610344     -6.887058      2.105613
  H      -1.421691     -5.145389      1.006007
  H      -3.115211     -4.839048      0.601271
  H      -1.948089     -6.563043      2.849876
  H      -3.021341     -7.110142      1.533739
  C      -0.548199     -2.759194      1.146494
  C      -1.907461     -2.601708      1.829020
  C      -2.960658     -1.934174      0.929049
  C      -2.645749     -0.473913      0.572009
  C      -3.837829      0.206306     -0.050604
  C      -4.904692      0.643632      0.748012
  C      -6.038682      1.221715      0.183835
  C      -6.150519      1.386183     -1.208683
  C      -7.353422      2.002142     -1.810490
  C      -7.252421      2.823825     -2.947060
  C      -8.386537      3.404970     -3.513234
  C      -9.647322      3.176585     -2.956345
  C      -9.763184      2.361973     -1.827303
  C      -8.628730      1.782089     -1.260504
  C      -5.079080      0.950713     -2.006533
  C      -3.945869      0.371533     -1.436838
  C      -7.285324     -2.191527      3.050508
  C      -6.457870     -2.823071      4.173399
  C      -7.345589     -3.351813      5.312773
  C      -6.528609     -3.849964      6.513279
  C      -7.279885     -4.758799      7.450913
  C      -7.713783     -6.021520      7.018709
  C      -8.414343     -6.875442      7.864540
  C      -8.706187     -6.505621      9.189725
  C      -9.445449     -7.417573     10.088884
  C      -9.311074     -8.812850      9.972848
  C     -10.019300     -9.674690     10.809351
  C     -10.878129     -9.160225     11.782915
  C     -11.014976     -7.776927     11.916186
  C     -10.306644     -6.916226     11.080241
  C      -8.261685     -5.246823      9.625547
  C      -7.563571     -4.392735      8.772388
  C      -0.956529     -5.018429      6.894904
  C      -2.426257     -4.617128      6.739195
  C      -3.326084     -5.018229      7.943090
  C      -2.886753     -6.184071      8.846670
  C      -3.908045     -6.401630      9.934782
  C      -3.989183     -5.524690     11.026043
  C      -4.978917     -5.670914     11.994140
  C      -5.927901     -6.705172     11.911294
  C      -6.991933     -6.844795     12.928984
  C      -7.467005     -8.109930     13.313983
  C      -8.457523     -8.236895     14.285848
  C      -8.999618     -7.102063     14.893241
  C      -8.546544     -5.836723     14.513054
  C      -7.553982     -5.710294     13.541724
  C      -5.832170     -7.594460     10.828750
  C      -4.844161     -7.440024      9.858111
  H       0.150374     -3.318644      1.784585
  H      -0.114033     -1.767430      0.961727
  H      -0.626016     -3.268271      0.175139
  H      -1.762847     -1.946078      2.700992
  H      -3.924207     -1.964061      1.463645
  H      -3.095678     -2.517213      0.003054
  H      -1.786199     -0.422588     -0.112558
  H      -2.355537      0.061671      1.493046
  H      -4.838281      0.541530      1.835162
  H      -6.840409      1.580884      0.831711
  H      -6.269854      3.030245     -3.375295
  H      -8.284136      4.047341     -4.389609
  H     -10.534520      3.631464     -3.399526
  H     -10.744650      2.170716     -1.389715
  H      -8.733606      1.127962     -0.392731
  H      -5.144189      1.048511     -3.091587
  H      -3.130393      0.035790     -2.082381
  H      -8.029138     -2.887835      2.637925
  H      -6.638896     -1.843058      2.232712
  H      -7.835267     -1.326015      3.446378
  H      -5.811110     -2.036421      4.589111
  H      -7.987330     -4.162563      4.933494
  H      -8.029961     -2.547388      5.624032
  H      -6.126062     -2.989468      7.071509
  H      -5.654086     -4.394270      6.118965
  H      -7.509684     -6.341141      5.992493
  H      -8.758663     -7.839799      7.486970
  H      -8.626368     -9.227952      9.230772
  H      -9.894235    -10.754021     10.704840
  H     -11.432626     -9.833317     12.438732
  H     -11.678244     -7.363522     12.677502
  H     -10.439443     -5.838026     11.182327
  H      -8.435239     -4.944783     10.659496
  H      -7.219142     -3.425082      9.145933
  H      -0.375635     -4.662683      6.032264
  H      -0.536570     -4.562879      7.802794
  H      -0.825375     -6.105849      6.978465
  H      -2.454374     -3.522275      6.683131
  H      -3.432105     -4.129896      8.585789
  H      -4.339712     -5.229482      7.572178
  H      -1.905528     -5.960974      9.293284
  H      -2.768488     -7.113886      8.269430
  H      -3.257413     -4.718315     11.124907
  H      -5.002243     -4.988067     12.845279
  H      -7.039324     -9.004967     12.859585
  H      -8.808114     -9.229871     14.571865
  H      -9.775024     -7.203026     15.654341
  H      -8.971839     -4.942273     14.972051
  H      -7.218862     -4.716261     13.239299
  H      -6.565075     -8.396135     10.727765
  H      -4.804820     -8.137065      9.016680
  N      -3.311757     -2.337876      4.709769
  N      -3.051716     -1.227261      5.373028
  H      -2.490027     -0.539546      4.864476
  H      -3.845832     -0.824295      5.877237
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670715891635
  N      -2.391440     -3.873756      2.374604
  C      -2.378699     -5.006880      1.448612
  C      -2.751480     -6.265560      2.207331
  N      -3.907241     -5.971060      3.093438
  C      -5.179272     -5.863941      2.334077
  C      -6.162727     -5.032960      3.133704
  N      -5.484138     -3.852242      3.674587
  Mo     -3.534325     -3.916199      3.982318
  N      -2.925813     -5.092660      5.443451
  C      -2.955776     -6.547601      5.269879
  C      -3.997916     -6.918585      4.230737
  H      -3.221743     -7.038100      6.219176
  H      -1.957349     -6.929604      4.989327
  H      -4.999531     -6.813986      4.669857
  H      -3.882351     -7.958138      3.880357
  H      -6.998215     -4.740835      2.477991
  H      -6.600823     -5.635977      3.949928
  H      -4.953115     -5.355435      1.387667
  H      -5.578854     -6.865883      2.103620
  H      -1.377398     -5.143774      1.010646
  H      -3.069544     -4.835218      0.601928
  H      -1.912880     -6.568313      2.848831
  H      -2.988854     -7.102578      1.529682
  C      -0.526838     -2.743274      1.126071
  C      -1.880290     -2.594240      1.821469
  C      -2.948525     -1.937297      0.931727
  C      -2.649564     -0.475483      0.566770
  C      -3.856727      0.193259     -0.039209
  C      -4.913457      0.625853      0.775451
  C      -6.061960      1.191163      0.228088
  C      -6.198951      1.347879     -1.163086
  C      -7.417166      1.950897     -1.746851
  C      -7.343102      2.766879     -2.889539
  C      -8.491710      3.336174     -3.438251
  C      -9.740422      3.101488     -2.857299
  C      -9.829559      2.292473     -1.721821
  C      -8.680616      1.724344     -1.172610
  C      -5.137270      0.918153     -1.977034
  C      -3.989604      0.351305     -1.424111
  C      -7.213651     -2.157944      3.060051
  C      -6.402423     -2.805339      4.185843
  C      -7.304796     -3.336832      5.311672
  C      -6.503435     -3.859947      6.511902
  C      -7.277481     -4.759874      7.439744
  C      -7.725829     -6.015541      7.002178
  C      -8.443095     -6.861497      7.842175
  C      -8.738998     -6.490043      9.165841
  C      -9.491516     -7.395380     10.060154
  C      -9.364335     -8.791646      9.948606
  C     -10.083655     -9.647140     10.782247
  C     -10.946700     -9.125346     11.748170
  C     -11.076659     -7.740840     11.876821
  C     -10.357191     -6.886530     11.043739
  C      -8.283108     -5.237077      9.606248
  C      -7.567657     -4.391253      8.759456
  C      -0.906848     -5.075436      6.896093
  C      -2.366362     -4.640395      6.737803
  C      -3.275810     -5.019751      7.941372
  C      -2.868536     -6.200040      8.841524
  C      -3.902881     -6.404050      9.919791
  C      -3.974755     -5.534733     11.017582
  C      -4.974257     -5.669558     11.977334
  C      -5.942727     -6.684240     11.879458
  C      -7.015118     -6.812052     12.889989
  C      -7.513758     -8.071584     13.264074
  C      -8.511778     -8.188161     14.229397
  C      -9.038247     -7.048331     14.841079
  C      -8.561623     -5.788384     14.472034
  C      -7.561075     -5.672307     13.507581
  C      -5.857472     -7.565430     10.789190
  C      -4.859628     -7.422398      9.827007
  H       0.180929     -3.298132      1.758039
  H      -0.100433     -1.748915      0.936992
  H      -0.610734     -3.253317      0.155709
  H      -1.733035     -1.935820      2.690964
  H      -3.905201     -1.972686      1.478277
  H      -3.091161     -2.523599      0.008975
  H      -1.800684     -0.419713     -0.130654
  H      -2.350185      0.064767      1.482055
  H      -4.826907      0.530805      1.861761
  H      -6.855564      1.546695      0.887871
  H      -6.370011      2.978481     -3.336477
  H      -8.410245      3.974384     -4.319839
  H     -10.638906      3.547172     -3.286860
  H     -10.801440      2.096420     -1.265354
  H      -8.764530      1.074735     -0.299166
  H      -5.221431      1.011117     -3.061200
  H      -3.182068      0.019939     -2.081775
  H      -7.955045     -2.846869      2.630811
  H      -6.556017     -1.803952      2.253629
  H      -7.765041     -1.294186      3.457941
  H      -5.753228     -2.027705      4.614806
  H      -7.955027     -4.133929      4.918065
  H      -7.980610     -2.527100      5.627932
  H      -6.088687     -3.011312      7.079318
  H      -5.636521     -4.418186      6.119704
  H      -7.517179     -6.337927      5.977727
  H      -8.796178     -7.821399      7.461164
  H      -8.677186     -9.212995      9.212256
  H      -9.963806    -10.727404     10.681246
  H     -11.509748     -9.793607     12.401656
  H     -11.742953     -7.321330     12.632202
  H     -10.483454     -5.807273     11.143344
  H      -8.458643     -4.934969     10.639851
  H      -7.214339     -3.428505      9.137569
  H      -0.315751     -4.733916      6.034714
  H      -0.478235     -4.629609      7.804696
  H      -0.801783     -6.165641      6.980517
  H      -2.369533     -3.545256      6.680010
  H      -3.357764     -4.130890      8.586795
  H      -4.294125     -5.202513      7.568616
  H      -1.886420     -6.000547      9.297419
  H      -2.765004     -7.128433      8.259408
  H      -3.227750     -4.744094     11.128751
  H      -4.989661     -4.993841     12.834321
  H      -7.099324     -8.970973     12.806155
  H      -8.881032     -9.176840     14.506476
  H      -9.819384     -7.141103     15.597328
  H      -8.974602     -4.889956     14.934433
  H      -7.207963     -4.682011     13.213549
  H      -6.606314     -8.350478     10.674489
  H      -4.828154     -8.112820      8.979796
  N      -3.254206     -2.340630      4.724073
  N      -2.995458     -1.234636      5.394051
  H      -2.478144     -0.521064      4.874304
  H      -3.772553     -0.865643      5.948018
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670809319790
  N      -2.342455     -3.868520      2.378938
  C      -2.327784     -5.002370      1.454138
  C      -2.707899     -6.260641      2.209568
  N      -3.863500     -5.964293      3.095110
  C      -5.135296     -5.839681      2.337298
  C      -6.110896     -5.007385      3.145455
  N      -5.424203     -3.834198      3.693405
  Mo     -3.473625     -3.916929      3.994725
  N      -2.866591     -5.110481      5.442466
  C      -2.914109     -6.564677      5.264235
  C      -3.961145     -6.919958      4.224381
  H      -3.186699     -7.053845      6.212336
  H      -1.920379     -6.958032      4.983558
  H      -4.962192     -6.813354      4.664259
  H      -3.851224     -7.957269      3.865352
  H      -6.947561     -4.706832      2.494923
  H      -6.550504     -5.612645      3.959342
  H      -4.906268     -5.324986      1.394992
  H      -5.543795     -6.836230      2.099131
  H      -1.324599     -5.141552      1.020837
  H      -3.014392     -4.829989      0.604044
  H      -1.873223     -6.571676      2.851990
  H      -2.949088     -7.093391      1.527802
  C      -0.508424     -2.722480      1.101762
  C      -1.852510     -2.584271      1.816761
  C      -2.939838     -1.938472      0.941830
  C      -2.657102     -0.476710      0.563057
  C      -3.880610      0.178556     -0.024635
  C      -4.920609      0.617854      0.808078
  C      -6.085040      1.168209      0.279679
  C      -6.255614      1.303244     -1.110076
  C      -7.491016      1.890072     -1.673838
  C      -7.449720      2.686616     -2.831747
  C      -8.614615      3.240679     -3.361358
  C      -9.847266      3.009986     -2.745581
  C      -9.903889      2.220289     -1.594521
  C      -8.738628      1.667301     -1.064565
  C      -5.210213      0.868170     -1.942144
  C      -4.046437      0.316266     -1.408102
  C      -7.127332     -2.115639      3.077986
  C      -6.335350     -2.782746      4.205977
  C      -7.255076     -3.316845      5.315694
  C      -6.473048     -3.871532      6.513921
  C      -7.275798     -4.759644      7.428242
  C      -7.745615     -6.003285      6.979732
  C      -8.482995     -6.840847      7.810658
  C      -8.779331     -6.471814      9.134782
  C      -9.546700     -7.371178     10.021880
  C      -9.429550     -8.768253      9.910351
  C     -10.160094     -9.618417     10.739827
  C     -11.024649     -9.090261     11.700912
  C     -11.145274     -7.704668     11.828789
  C     -10.414677     -6.855742     10.999969
  C      -8.306005     -5.228838      9.584934
  C      -7.569723     -4.391846      8.747396
  C      -0.847478     -5.144518      6.895271
  C      -2.294332     -4.670366      6.736759
  C      -3.211944     -5.021623      7.942393
  C      -2.844831     -6.219910      8.836318
  C      -3.894408     -6.407802      9.902741
  C      -3.957893     -5.545568     11.006519
  C      -4.968914     -5.666645     11.956123
  C      -5.957368     -6.660102     11.842020
  C      -7.040375     -6.773010     12.842754
  C      -7.561641     -8.025632     13.209804
  C      -8.570194     -8.128924     14.165544
  C      -9.085013     -6.982234     14.774356
  C      -8.585473     -5.729075     14.412668
  C      -7.574028     -5.626260     13.458025
  C      -5.881490     -7.533851     10.745012
  C      -4.872443     -7.404212      9.792694
  H       0.212499     -3.272366      1.723163
  H      -0.092488     -1.724668      0.907447
  H      -0.602733     -3.232747      0.132404
  H      -1.699413     -1.923069      2.683284
  H      -3.886788     -1.976981      1.504917
  H      -3.095031     -2.530431      0.024742
  H      -1.821649     -0.420374     -0.150345
  H      -2.344877      0.071439      1.469176
  H      -4.807296      0.541222      1.893320
  H      -6.865049      1.528827      0.952774
  H      -6.489160      2.895384     -3.306247
  H      -8.558564      3.864084     -4.255430
  H     -10.758475      3.443737     -3.160290
  H     -10.863105      2.027432     -1.110716
  H      -8.797283      1.032738     -0.178083
  H      -5.319920      0.945182     -3.025275
  H      -3.252291     -0.019771     -2.079572
  H      -7.868119     -2.794201      2.631446
  H      -6.457074     -1.758390      2.283527
  H      -7.677305     -1.251785      3.477858
  H      -5.683045     -2.016631      4.650833
  H      -7.916292     -4.096052      4.904753
  H      -7.919810     -2.500958      5.639806
  H      -6.042654     -3.038830      7.093216
  H      -5.617136     -4.447129      6.122720
  H      -7.535785     -6.324363      5.955065
  H      -8.850277     -7.792596      7.422535
  H      -8.741698     -9.194475      9.177386
  H     -10.047595    -10.699516     10.639296
  H     -11.596177     -9.754290     12.351301
  H     -11.812927     -7.280279     12.580293
  H     -10.531924     -5.775438     11.099891
  H      -8.482084     -4.930751     10.619657
  H      -7.201543     -3.437924      9.133579
  H      -0.246650     -4.820813      6.033800
  H      -0.407376     -4.709323      7.803469
  H      -0.772214     -6.237025      6.981736
  H      -2.267663     -3.575714      6.675382
  H      -3.260910     -4.133661      8.592326
  H      -4.236374     -5.166012      7.569800
  H      -1.862248     -6.050162      9.303425
  H      -2.759178     -7.145719      8.247507
  H      -3.195321     -4.771960     11.130970
  H      -4.977704     -4.997124     12.818119
  H      -7.157146     -8.930727     12.754145
  H      -8.957135     -9.112382     14.436924
  H      -9.874379     -7.064379     15.523238
  H      -8.988783     -4.825363     14.873259
  H      -7.203351     -4.640727     13.169438
  H      -6.646436     -8.301037     10.616040
  H      -4.848376     -8.088228      8.940059
  N      -3.186992     -2.346284      4.745650
  N      -2.930352     -1.244378      5.422442
  H      -2.455702     -0.507410      4.894861
  H      -3.689712     -0.908695      6.020178
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.670899137622
  N      -2.298146     -3.862261      2.377473
  C      -2.280571     -4.996066      1.453088
  C      -2.661713     -6.254893      2.206945
  N      -3.815142     -5.959841      3.095250
  C      -5.088700     -5.822672      2.343051
  C      -6.057324     -4.992574      3.161797
  N      -5.365374     -3.825032      3.716246
  Mo     -3.413284     -3.918209      4.004286
  N      -2.803436     -5.125278      5.439015
  C      -2.859451     -6.578776      5.254833
  C      -3.913592     -6.922632      4.218308
  H      -3.130705     -7.070369      6.202007
  H      -1.869286     -6.976036      4.968209
  H      -4.912579     -6.815163      4.662422
  H      -3.808083     -7.957866      3.851714
  H      -6.896855     -4.685552      2.517944
  H      -6.495570     -5.601768      3.973700
  H      -4.861493     -5.301339      1.403991
  H      -5.503451     -6.815140      2.098496
  H      -1.276284     -5.134841      1.021996
  H      -2.965842     -4.824453      0.601725
  H      -1.827665     -6.569473      2.848213
  H      -2.904884     -7.085205      1.522741
  C      -0.495425     -2.699417      1.073276
  C      -1.829444     -2.572669      1.808742
  C      -2.934993     -1.936053      0.949839
  C      -2.665137     -0.475444      0.556343
  C      -3.902687      0.168638     -0.013796
  C      -4.921437      0.625526      0.835662
  C      -6.099896      1.163254      0.325867
  C      -6.306917      1.267359     -1.061615
  C      -7.557986      1.839464     -1.605637
  C      -7.549948      2.605923     -2.784373
  C      -8.729688      3.146089     -3.295131
  C      -9.944345      2.931533     -2.639123
  C      -9.967964      2.171790     -1.466926
  C      -8.787855      1.632550     -0.956018
  C      -5.282415      0.815502     -1.910647
  C      -4.104259      0.276662     -1.395139
  C      -7.048548     -2.088410      3.101810
  C      -6.272790     -2.772417      4.231106
  C      -7.207658     -3.312400      5.324619
  C      -6.443089     -3.895262      6.520333
  C      -7.272489     -4.769662      7.423728
  C      -7.758878     -6.004074      6.968069
  C      -8.516914     -6.830889      7.791204
  C      -8.819525     -6.458224      9.112801
  C      -9.604151     -7.348279      9.993855
  C      -9.493225     -8.746429      9.890663
  C     -10.237006     -9.588172     10.717177
  C     -11.108954     -9.050114     11.666065
  C     -11.224099     -7.663086     11.784625
  C     -10.480310     -6.822569     10.959026
  C      -8.333144     -5.222494      9.568877
  C      -7.574516     -4.397336      8.739650
  C      -0.790172     -5.199309      6.899206
  C      -2.225459     -4.694162      6.735072
  C      -3.153349     -5.021701      7.939139
  C      -2.825171     -6.236539      8.826079
  C      -3.889375     -6.410439      9.880413
  C      -3.943115     -5.558165     10.992348
  C      -4.963875     -5.667342     11.932974
  C      -5.972216     -6.638188     11.801200
  C      -7.064583     -6.737173     12.792810
  C      -7.611579     -7.982348     13.147802
  C      -8.630427     -8.073030     14.093850
  C      -9.129869     -6.920675     14.704862
  C      -8.604040     -5.674810     14.355628
  C      -7.582337     -5.584602     13.410578
  C      -5.907463     -7.501433     10.695179
  C      -4.888388     -7.383795      9.751849
  H       0.239224     -3.244157      1.683007
  H      -0.090608     -1.698032      0.874018
  H      -0.600661     -3.209645      0.105027
  H      -1.669352     -1.910071      2.673088
  H      -3.871924     -1.975177      1.529412
  H      -3.103715     -2.533761      0.038826
  H      -1.843140     -0.421549     -0.172673
  H      -2.339052      0.080675      1.452496
  H      -4.779615      0.573364      1.918966
  H      -6.862465      1.537588      1.011318
  H      -6.603346      2.802559     -3.290995
  H      -8.699276      3.746263     -4.206176
  H     -10.867165      3.354497     -3.039031
  H     -10.913035      1.991525     -0.951457
  H      -8.821202      1.021169     -0.052102
  H      -5.419919      0.868897     -2.992019
  H      -3.327192     -0.072838     -2.079615
  H      -7.786979     -2.758982      2.639609
  H      -6.367721     -1.726637      2.318558
  H      -7.599188     -1.225901      3.503814
  H      -5.620319     -2.015927      4.691818
  H      -7.876376     -4.075688      4.896151
  H      -7.864274     -2.493186      5.657040
  H      -5.997954     -3.076824      7.108772
  H      -5.598465     -4.487026      6.129093
  H      -7.544313     -6.327362      5.945025
  H      -8.895010     -7.776833      7.399198
  H      -8.800026     -9.179893      9.166992
  H     -10.128935    -10.670378     10.624048
  H     -11.690618     -9.707538     12.314173
  H     -11.897709     -7.231196     12.526537
  H     -10.591399     -5.740991     11.052251
  H      -8.515381     -4.923666     10.602326
  H      -7.194599     -3.450014      9.130640
  H      -0.178924     -4.891645      6.039211
  H      -0.344466     -4.770576      7.807749
  H      -0.738193     -6.292816      6.990075
  H      -2.173874     -3.600629      6.669821
  H      -3.175065     -4.136665      8.594581
  H      -4.180862     -5.131030      7.563229
  H      -1.843739     -6.094621      9.305047
  H      -2.754442     -7.159006      8.230298
  H      -3.164740     -4.802952     11.131036
  H      -4.965253     -5.006242     12.801552
  H      -7.219870     -8.892177     12.690196
  H      -9.037712     -9.050858     14.355489
  H      -9.927385     -6.992756     15.446094
  H      -8.994687     -4.766649     14.818396
  H      -7.191157     -4.604136     13.131731
  H      -6.688064     -8.250244     10.552017
  H      -4.872581     -8.059235      8.892234
  N      -3.125838     -2.351556      4.763643
  N      -2.873981     -1.252048      5.446368
  H      -2.454724     -0.489029      4.909042
  H      -3.611271     -0.956134      6.090815
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671007572668
  N      -2.249828     -3.861848      2.376396
  C      -2.221028     -4.997660      1.455878
  C      -2.604666     -6.255049      2.211383
  N      -3.760514     -5.960450      3.095417
  C      -5.030212     -5.811247      2.341619
  C      -5.998051     -4.982889      3.162691
  N      -5.303658     -3.823188      3.731362
  Mo     -3.352032     -3.924416      4.011982
  N      -2.742071     -5.140493      5.437429
  C      -2.806937     -6.593691      5.251553
  C      -3.866643     -6.925559      4.216640
  H      -3.078371     -7.087213      6.197683
  H      -1.820321     -6.995522      4.960313
  H      -4.863518     -6.809330      4.663007
  H      -3.769968     -7.961081      3.847918
  H      -6.832500     -4.666512      2.516750
  H      -6.445972     -5.595543      3.967110
  H      -4.798806     -5.284034      1.406944
  H      -5.450566     -6.799192      2.087798
  H      -1.212548     -5.136627      1.034487
  H      -2.899398     -4.830417      0.598200
  H      -1.773036     -6.566446      2.856930
  H      -2.842330     -7.087089      1.527120
  C      -0.485582     -2.681952      1.038352
  C      -1.804927     -2.566654      1.801932
  C      -2.931296     -1.937436      0.964276
  C      -2.670928     -0.480618      0.549255
  C      -3.922369      0.154787      0.001141
  C      -4.905855      0.651783      0.869365
  C      -6.098775      1.179626      0.383576
  C      -6.357540      1.231726     -0.998156
  C      -7.625252      1.790673     -1.516855
  C      -7.659273      2.504470     -2.727833
  C      -8.854763      3.031604     -3.214995
  C     -10.043679      2.856651     -2.502577
  C     -10.025602      2.149362     -1.297872
  C      -8.829720      1.623057     -0.810742
  C      -5.368196      0.739505     -1.866342
  C      -4.174777      0.211986     -1.374870
  C      -6.968240     -2.071231      3.113526
  C      -6.209146     -2.769256      4.245563
  C      -7.160906     -3.314703      5.322230
  C      -6.416404     -3.923743      6.516952
  C      -7.273950     -4.780430      7.410231
  C      -7.775816     -6.006014      6.948215
  C      -8.555508     -6.820313      7.763578
  C      -8.865664     -6.440943      9.081636
  C      -9.669372     -7.319168      9.957760
  C      -9.564956     -8.718533      9.865802
  C     -10.322157     -9.549647     10.691156
  C     -11.201152     -8.999023     11.626291
  C     -11.311333     -7.610451     11.731545
  C     -10.554422     -6.780452     10.907402
  C      -8.366844     -5.211769      9.542548
  C      -7.584833     -4.400572      8.721175
  C      -0.733101     -5.233478      6.904966
  C      -2.160352     -4.709308      6.733363
  C      -3.094525     -5.011580      7.937835
  C      -2.806509     -6.244510      8.813859
  C      -3.883568     -6.407403      9.857111
  C      -3.932191     -5.561308     10.974153
  C      -4.960693     -5.661609     11.907403
  C      -5.981280     -6.617436     11.762721
  C      -7.082342     -6.705482     12.745043
  C      -7.645278     -7.945078     13.094186
  C      -8.676702     -8.025302     14.027699
  C      -9.172648     -6.867302     14.631157
  C      -8.629532     -5.627074     14.288415
  C      -7.595354     -5.547393     13.355872
  C      -5.922823     -7.473872     10.651391
  C      -4.896115     -7.364700      9.714987
  H       0.267283     -3.219485      1.632003
  H      -0.094576     -1.676973      0.830302
  H      -0.607386     -3.194189      0.073122
  H      -1.632355     -1.903212      2.663417
  H      -3.855152     -1.971656      1.564690
  H      -3.119795     -2.543483      0.062515
  H      -1.866627     -0.435933     -0.199781
  H      -2.323837      0.085572      1.430830
  H      -4.724489      0.638736      1.947938
  H      -6.831956      1.585696      1.082832
  H      -6.732577      2.670686     -3.280063
  H      -8.856570      3.590855     -4.152209
  H     -10.978856      3.269548     -2.883877
  H     -10.950564      1.999852     -0.738001
  H      -8.831744      1.051876      0.119647
  H      -5.545595      0.751576     -2.943132
  H      -3.426481     -0.169605     -2.074181
  H      -7.704669     -2.734966      2.638748
  H      -6.276933     -1.708433      2.340211
  H      -7.518549     -1.208109      3.514661
  H      -5.558845     -2.021200      4.722368
  H      -7.835675     -4.061865      4.875009
  H      -7.810643     -2.493014      5.662324
  H      -5.956013     -3.118968      7.112527
  H      -5.584279     -4.533105      6.127310
  H      -7.556714     -6.331274      5.926707
  H      -8.945178     -7.760338      7.368805
  H      -8.865668     -9.160057      9.152983
  H     -10.218787    -10.633150     10.608562
  H     -11.792673     -9.648007     12.273929
  H     -11.991457     -7.169680     12.462199
  H     -10.659782     -5.697374     10.989340
  H      -8.559816     -4.909764     10.573151
  H      -7.192148     -3.459716      9.114883
  H      -0.114192     -4.942088      6.044707
  H      -0.285262     -4.802389      7.811477
  H      -0.694704     -6.326457      7.006766
  H      -2.090830     -3.617322      6.658406
  H      -3.082646     -4.131842      8.600868
  H      -4.125801     -5.079368      7.562160
  H      -1.826847     -6.131030      9.304291
  H      -2.749561     -7.162227      8.209623
  H      -3.143521     -4.818895     11.123223
  H      -4.959489     -5.004961     12.779454
  H      -7.256381     -8.859102     12.642119
  H      -9.096373     -8.999008     14.285074
  H      -9.980674     -6.930681     15.361728
  H      -9.016297     -4.714713     14.746248
  H      -7.190433     -4.571007     13.081983
  H      -6.712848     -8.210983     10.499603
  H      -4.885435     -8.033733      8.850315
  N      -3.070691     -2.359389      4.776755
  N      -2.832179     -1.256957      5.461143
  H      -2.458800     -0.475802      4.916162
  H      -3.557777     -0.992886      6.132214
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671148178388
  N      -2.213859     -3.859222      2.366935
  C      -2.185676     -4.992415      1.443517
  C      -2.562670     -6.252363      2.198417
  N      -3.712963     -5.961341      3.090582
  C      -4.985835     -5.809670      2.344606
  C      -5.950292     -4.985711      3.173376
  N      -5.254610     -3.828698      3.746496
  Mo     -3.301267     -3.928253      4.011830
  N      -2.685523     -5.148399      5.430711
  C      -2.746379     -6.600980      5.238938
  C      -3.812593     -6.929544      4.210069
  H      -3.008313     -7.101221      6.183885
  H      -1.760699     -6.997545      4.937317
  H      -4.805614     -6.811277      4.664490
  H      -3.721011     -7.964341      3.838134
  H      -6.786317     -4.665521      2.531411
  H      -6.396261     -5.603035      3.975373
  H      -4.759248     -5.278311      1.411058
  H      -5.407601     -6.796392      2.088025
  H      -1.178786     -5.128445      1.017560
  H      -2.868175     -4.824140      0.589448
  H      -1.725470     -6.562596      2.837449
  H      -2.802191     -7.083743      1.514096
  C      -0.474327     -2.662650      1.011445
  C      -1.785279     -2.558916      1.791678
  C      -2.926040     -1.936012      0.969470
  C      -2.679312     -0.478147      0.549491
  C      -3.941784      0.148523      0.017454
  C      -4.907441      0.659492      0.897183
  C      -6.110935      1.178011      0.427347
  C      -6.398942      1.205553     -0.949243
  C      -7.677806      1.754378     -1.451087
  C      -7.738058      2.445620     -2.674140
  C      -8.943981      2.962884     -3.145910
  C     -10.117587      2.800389     -2.405715
  C     -10.073526      2.115446     -1.188802
  C      -8.867217      1.599098     -0.717049
  C      -5.427600      0.698300     -1.829129
  C      -4.223537      0.180473     -1.353775
  C      -6.909768     -2.066178      3.132250
  C      -6.161736     -2.777573      4.263490
  C      -7.124668     -3.331111      5.326842
  C      -6.391884     -3.960660      6.518383
  C      -7.266404     -4.802571      7.409346
  C      -7.769475     -6.029727      6.952816
  C      -8.568477     -6.828864      7.764719
  C      -8.897570     -6.430978      9.072758
  C      -9.721767     -7.293064      9.946591
  C      -9.623942     -8.694027      9.873998
  C     -10.400541     -9.510005     10.696388
  C     -11.292269     -8.942340     11.609050
  C     -11.395936     -7.552026     11.694965
  C     -10.619885     -6.736973     10.873600
  C      -8.397792     -5.199959      9.527611
  C      -7.595500     -4.404692      8.710236
  C      -0.687881     -5.251494      6.913465
  C      -2.110414     -4.718539      6.730243
  C      -3.054120     -5.011635      7.928677
  C      -2.789703     -6.254050      8.798948
  C      -3.875403     -6.409552      9.834371
  C      -3.916535     -5.572895     10.958805
  C      -4.952173     -5.664385     11.885027
  C      -5.987608     -6.601516     11.725064
  C      -7.097825     -6.678497     12.698079
  C      -7.688922     -7.910096     13.027955
  C      -8.730789     -7.979413     13.950819
  C      -9.209313     -6.818054     14.561935
  C      -8.637976     -5.585466     14.238105
  C      -7.593168     -5.516816     13.316518
  C      -5.936787     -7.449160     10.606695
  C      -4.902304     -7.349036      9.677671
  H       0.290271     -3.194616      1.594932
  H      -0.093689     -1.654556      0.799694
  H      -0.604305     -3.175176      0.047541
  H      -1.606242     -1.897368      2.653312
  H      -3.841937     -1.974440      1.581533
  H      -3.122786     -2.543565      0.070373
  H      -1.885443     -0.430054     -0.210362
  H      -2.323694      0.091333      1.425407
  H      -4.704369      0.663258      1.971951
  H      -6.829204      1.595949      1.134983
  H      -6.823420      2.602344     -3.248823
  H      -8.965811      3.504596     -4.093117
  H     -11.060936      3.205736     -2.774793
  H     -10.986386      1.975655     -0.606983
  H      -8.849781      1.044765      0.223286
  H      -5.627692      0.690602     -2.901974
  H      -3.489920     -0.212877     -2.062118
  H      -7.641621     -2.724733      2.643521
  H      -6.210940     -1.694962      2.369813
  H      -7.463768     -1.207412      3.537514
  H      -5.513541     -2.036519      4.753597
  H      -7.801852     -4.066981      4.864739
  H      -7.770177     -2.509281      5.674569
  H      -5.915961     -3.166241      7.115820
  H      -5.571733     -4.583993      6.125613
  H      -7.535591     -6.367585      5.938693
  H      -8.958253     -7.771015      7.375221
  H      -8.915008     -9.148285      9.178987
  H     -10.302538    -10.595080     10.629394
  H     -11.898943     -9.579737     12.254210
  H     -12.086059     -7.098126     12.408040
  H     -10.720657     -5.652333     10.938731
  H      -8.607410     -4.883917     10.550667
  H      -7.201154     -3.462488      9.099102
  H      -0.060659     -4.967945      6.056596
  H      -0.244171     -4.818545      7.821287
  H      -0.656363     -6.344101      7.021237
  H      -2.032447     -3.627245      6.653578
  H      -3.029026     -4.135799      8.596798
  H      -4.084815     -5.059149      7.548723
  H      -1.812080     -6.156622      9.296778
  H      -2.740485     -7.168971      8.189950
  H      -3.116316     -4.845300     11.118933
  H      -4.946197     -5.015513     12.762790
  H      -7.313979     -8.826589     12.569186
  H      -9.172675     -8.947053     14.193365
  H     -10.026246     -6.872767     15.283247
  H      -9.010927     -4.670345     14.701924
  H      -7.165533     -4.546129     13.057462
  H      -6.738070     -8.171908     10.444623
  H      -4.897845     -8.009536      8.806415
  N      -3.026760     -2.364585      4.781460
  N      -2.796436     -1.262230      5.469167
  H      -2.485645     -0.459225      4.916854
  H      -3.494589     -1.037278      6.182320
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671289503403
  N      -2.206487     -3.865178      2.349182
  C      -2.177654     -4.996741      1.423712
  C      -2.537666     -6.260006      2.182621
  N      -3.680964     -5.975258      3.085790
  C      -4.958450     -5.841266      2.346894
  C      -5.928589     -5.024494      3.175343
  N      -5.240544     -3.862621      3.747367
  Mo     -3.285186     -3.936767      3.999153
  N      -2.656426     -5.141931      5.424991
  C      -2.695652     -6.594717      5.233107
  C      -3.764542     -6.937059      4.212301
  H      -2.940149     -7.102920      6.177832
  H      -1.706492     -6.975389      4.920518
  H      -4.752846     -6.815855      4.677127
  H      -3.675880     -7.974312      3.847312
  H      -6.763994     -4.708157      2.530702
  H      -6.371287     -5.645606      3.975882
  H      -4.740760     -5.311648      1.410179
  H      -5.371241     -6.833085      2.094998
  H      -1.173969     -5.125946      0.988573
  H      -2.868071     -4.830212      0.575907
  H      -1.687958     -6.559082      2.811066
  H      -2.775453     -7.095986      1.503751
  C      -0.475722     -2.659096      0.988437
  C      -1.782518     -2.561777      1.777706
  C      -2.928824     -1.937693      0.965461
  C      -2.690342     -0.475107      0.557909
  C      -3.954892      0.152300      0.032417
  C      -4.915124      0.668002      0.914597
  C      -6.118467      1.190732      0.447754
  C      -6.410929      1.217636     -0.927667
  C      -7.686561      1.775351     -1.427562
  C      -7.741457      2.471153     -2.648350
  C      -8.943662      2.997224     -3.119842
  C     -10.119170      2.838782     -2.381762
  C     -10.080453      2.149358     -1.167170
  C      -8.877778      1.624563     -0.695426
  C      -5.445976      0.702189     -1.809927
  C      -4.242834      0.179800     -1.337888
  C      -6.909847     -2.106867      3.140486
  C      -6.158951     -2.821833      4.267614
  C      -7.122283     -3.388516      5.325821
  C      -6.386710     -4.026517      6.511652
  C      -7.261041     -4.854789      7.415573
  C      -7.744566     -6.099194      6.984381
  C      -8.555307     -6.880937      7.801759
  C      -8.915269     -6.447534      9.090555
  C      -9.758310     -7.287248      9.969906
  C      -9.663883     -8.689956      9.931666
  C     -10.461466     -9.484370     10.754625
  C     -11.369861     -8.893190     11.635291
  C     -11.469127     -7.501274     11.688899
  C     -10.673096     -6.707569     10.865495
  C      -8.431270     -5.201399      9.520697
  C      -7.617469     -4.423410      8.698203
  C      -0.666723     -5.207824      6.920709
  C      -2.096555     -4.697776      6.725121
  C      -3.041737     -4.997880      7.919127
  C      -2.776146     -6.243109      8.785177
  C      -3.859305     -6.401340      9.822728
  C      -3.898090     -5.567782     10.949734
  C      -4.934817     -5.658261     11.874938
  C      -5.972723     -6.592260     11.710954
  C      -7.088477     -6.668880     12.678673
  C      -7.692070     -7.897944     12.993958
  C      -8.742547     -7.965375     13.907330
  C      -9.217689     -6.804508     14.521869
  C      -8.633381     -5.574165     14.212792
  C      -7.579438     -5.507616     13.301466
  C      -5.922489     -7.438667     10.591798
  C      -4.886954     -7.339002      9.664073
  H       0.295501     -3.187157      1.566635
  H      -0.100411     -1.649792      0.773505
  H      -0.610297     -3.173042      0.026036
  H      -1.597251     -1.905390      2.641778
  H      -3.842547     -1.984896      1.579713
  H      -3.125349     -2.539032      0.062077
  H      -1.897084     -0.415173     -0.201796
  H      -2.336474      0.088157      1.438580
  H      -4.710017      0.669156      1.989025
  H      -6.832060      1.613686      1.157116
  H      -6.825311      2.624465     -3.221601
  H      -8.960871      3.542179     -4.065286
  H     -11.059673      3.251112     -2.750359
  H     -10.994721      2.012930     -0.586768
  H      -8.865591      1.066452      0.242762
  H      -5.650486      0.692119     -2.881959
  H      -3.513955     -0.218559     -2.048371
  H      -7.634012     -2.767634      2.643448
  H      -6.212032     -1.720221      2.384978
  H      -7.473141     -1.257833      3.553088
  H      -5.516701     -2.080244      4.764439
  H      -7.796453     -4.122248      4.856028
  H      -7.769097     -2.571294      5.681513
  H      -5.891849     -3.235656      7.098736
  H      -5.579900     -4.661899      6.110192
  H      -7.485749     -6.461727      5.985038
  H      -8.930263     -7.836654      7.431512
  H      -8.940951     -9.161677      9.263376
  H     -10.367085    -10.571078     10.713840
  H     -11.992850     -9.514071     12.281093
  H     -12.171350     -7.029143     12.377889
  H     -10.773768     -5.621593     10.901166
  H      -8.665684     -4.856289     10.528743
  H      -7.235375     -3.468316      9.067524
  H      -0.038535     -4.920176      6.065915
  H      -0.235586     -4.761582      7.828411
  H      -0.618834     -6.299087      7.036294
  H      -2.034960     -3.605685      6.645449
  H      -3.012794     -4.124406      8.590777
  H      -4.073274     -5.041017      7.541556
  H      -1.797265     -6.146373      9.280212
  H      -2.729140     -7.156772      8.174184
  H      -3.095836     -4.842733     11.111265
  H      -4.928841     -5.012165     12.754548
  H      -7.319335     -8.813125     12.531237
  H      -9.194523     -8.930953     14.138970
  H     -10.043009     -6.857648     15.233697
  H      -9.003790     -4.659335     14.679237
  H      -7.141388     -4.539149     13.052454
  H      -6.725623     -8.159246     10.429535
  H      -4.884298     -7.995755      8.790002
  N      -3.030074     -2.366662      4.761304
  N      -2.816379     -1.256160      5.441155
  H      -2.561466     -0.441826      4.877238
  H      -3.494702     -1.057971      6.180933
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671399156150
  N      -2.151735     -3.860345      2.349265
  C      -2.118598     -4.988950      1.420341
  C      -2.480166     -6.255626      2.172743
  N      -3.624481     -5.974867      3.075882
  C      -4.901350     -5.832233      2.336854
  C      -5.870203     -5.019309      3.171071
  N      -5.180428     -3.862778      3.752370
  Mo     -3.224575     -3.944134      4.002687
  N      -2.594756     -5.161575      5.417618
  C      -2.640202     -6.613125      5.216964
  C      -3.710986     -6.944699      4.194561
  H      -2.887225     -7.125907      6.158398
  H      -1.652924     -6.996720      4.902162
  H      -4.698620     -6.823690      4.660505
  H      -3.625930     -7.979557      3.821936
  H      -6.704430     -4.696799      2.527873
  H      -6.315088     -5.645171      3.966741
  H      -4.681608     -5.295589      1.404644
  H      -5.316279     -6.821054      2.076872
  H      -1.113441     -5.115493      0.987527
  H      -2.806418     -4.819827      0.570863
  H      -1.631704     -6.558954      2.800831
  H      -2.717871     -7.087993      1.489432
  C      -0.454247     -2.634965      0.965437
  C      -1.749122     -2.550713      1.775412
  C      -2.913969     -1.934842      0.983563
  C      -2.694573     -0.471467      0.567954
  C      -3.975538      0.142621      0.067099
  C      -4.912467      0.670852      0.966581
  C      -6.132901      1.175984      0.525278
  C      -6.466485      1.171892     -0.840860
  C      -7.761809      1.707725     -1.313292
  C      -7.860753      2.375801     -2.546700
  C      -9.081834      2.880783     -2.992100
  C     -10.232476      2.728717     -2.214558
  C     -10.149843      2.066975     -0.986857
  C      -8.928337      1.563120     -0.541348
  C      -5.523956      0.645648     -1.741044
  C      -4.303450      0.141422     -1.294606
  C      -6.833964     -2.094148      3.142198
  C      -6.097864     -2.821460      4.271333
  C      -7.076184     -3.391330      5.313900
  C      -6.358466     -4.056023      6.495963
  C      -7.254936     -4.869465      7.391068
  C      -7.748691     -6.109431      6.958706
  C      -8.581027     -6.876535      7.768260
  C      -8.952946     -6.432355      9.049835
  C      -9.817431     -7.257413      9.921780
  C      -9.738051     -8.661287      9.893407
  C     -10.555334     -9.441885     10.710154
  C     -11.469185     -8.835434     11.574776
  C     -11.554161     -7.442132     11.618070
  C     -10.738373     -6.662266     10.800738
  C      -8.459215     -5.190360      9.480899
  C      -7.624746     -4.426514      8.666027
  C      -0.612773     -5.262158      6.921792
  C      -2.032374     -4.726777      6.720412
  C      -2.985700     -5.006899      7.912574
  C      -2.757893     -6.264414      8.771943
  C      -3.852385     -6.402595      9.800457
  C      -3.879753     -5.575649     10.932543
  C      -4.926377     -5.645778     11.848300
  C      -5.985660     -6.552702     11.669963
  C      -7.111283     -6.607152     12.627781
  C      -7.745393     -7.823257     12.933846
  C      -8.805308     -7.869677     13.837480
  C      -9.259627     -6.700250     14.451391
  C      -8.644579     -5.482573     14.151913
  C      -7.580994     -5.437088     13.250540
  C      -5.947342     -7.392884     10.545399
  C      -4.902127     -7.312905      9.626684
  H       0.329857     -3.158775      1.530069
  H      -0.090236     -1.622108      0.747832
  H      -0.600094     -3.147485      0.003851
  H      -1.555913     -1.895429      2.638683
  H      -3.815628     -1.986794      1.615159
  H      -3.124409     -2.539276      0.085354
  H      -1.917495     -0.407672     -0.208014
  H      -2.327776      0.097234      1.439690
  H      -4.674994      0.696473      2.033998
  H      -6.828291      1.608495      1.246893
  H      -6.964199      2.524257     -3.151342
  H      -9.133263      3.404373     -3.948308
  H     -11.187757      3.124476     -2.562758
  H     -11.044413      1.935686     -0.375401
  H      -8.881947      1.026588      0.408325
  H      -5.760199      0.611998     -2.806048
  H      -3.593230     -0.266875     -2.018217
  H      -7.555297     -2.748634      2.632833
  H      -6.127271     -1.704721      2.396603
  H      -7.398326     -1.246049      3.555426
  H      -5.456809     -2.087516      4.781034
  H      -7.756161     -4.109384      4.828358
  H      -7.714891     -2.570652      5.676217
  H      -5.847074     -3.281181      7.090232
  H      -5.565751     -4.706770      6.090886
  H      -7.479308     -6.479958      5.965119
  H      -8.962883     -7.829496      7.397640
  H      -9.010942     -9.145075      9.238306
  H     -10.472308    -10.529791     10.677368
  H     -12.107906     -9.445498     12.215468
  H     -12.261222     -6.958180     12.293861
  H     -10.827600     -5.575009     10.828466
  H      -8.701899     -4.838283     10.484621
  H      -7.235606     -3.474524      9.035959
  H       0.024225     -4.986381      6.069675
  H      -0.177817     -4.823286      7.831210
  H      -0.585023     -6.354048      7.038144
  H      -1.950906     -3.636035      6.639774
  H      -2.930971     -4.138872      8.589819
  H      -4.017506     -5.016621      7.533908
  H      -1.780368     -6.195721      9.274401
  H      -2.730081     -7.175007      8.155396
  H      -3.061030     -4.871893     11.105201
  H      -4.911802     -5.005542     12.732105
  H      -7.389172     -8.745346     12.471885
  H      -9.281229     -8.825391     14.061810
  H     -10.092442     -6.736884     15.155461
  H      -8.998268     -4.561102     14.618208
  H      -7.118926     -4.478025     13.008566
  H      -6.767590     -8.091098     10.371251
  H      -4.909167     -7.963096      8.747738
  N      -2.972492     -2.377488      4.773787
  N      -2.766112     -1.269058      5.458467
  H      -2.564067     -0.438828      4.896480
  H      -3.412172     -1.105090      6.234443
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671491094768
  N      -2.112750     -3.857277      2.348411
  C      -2.072479     -4.982245      1.414474
  C      -2.434796     -6.253909      2.157867
  N      -3.584884     -5.980824      3.056266
  C      -4.861188     -5.840748      2.312305
  C      -5.836073     -5.033598      3.147138
  N      -5.151500     -3.876299      3.733274
  Mo     -3.195698     -3.954551      3.995872
  N      -2.565973     -5.177477      5.406800
  C      -2.605954     -6.627855      5.195843
  C      -3.672189     -6.957614      4.167565
  H      -2.856952     -7.146709      6.132853
  H      -1.616460     -7.008098      4.883998
  H      -4.662659     -6.843703      4.629469
  H      -3.581998     -7.990085      3.789508
  H      -6.668926     -4.711931      2.501674
  H      -6.280889     -5.662702      3.940185
  H      -4.640412     -5.299155      1.383227
  H      -5.270045     -6.830677      2.047660
  H      -1.065050     -5.103314      0.985105
  H      -2.756332     -4.810161      0.562174
  H      -1.589466     -6.559190      2.789183
  H      -2.668189     -7.083499      1.469797
  C      -0.434279     -2.618820      0.952681
  C      -1.720561     -2.542741      1.776211
  C      -2.896345     -1.926693      1.000945
  C      -2.691244     -0.459605      0.591792
  C      -3.982801      0.145908      0.107173
  C      -4.908683      0.674769      1.017457
  C      -6.140461      1.166209      0.592058
  C      -6.495741      1.148119     -0.768193
  C      -7.804177      1.666580     -1.223722
  C      -7.929531      2.326243     -2.459129
  C      -9.163207      2.814447     -2.888371
  C     -10.299803      2.653721     -2.092143
  C     -10.190611      2.000453     -0.862047
  C      -8.956519      1.513175     -0.432771
  C      -5.562927      0.624321     -1.680136
  C      -4.331428      0.133503     -1.249526
  C      -6.810628     -2.116280      3.112466
  C      -6.072418     -2.835774      4.245591
  C      -7.052013     -3.403669      5.286754
  C      -6.338741     -4.066778      6.472370
  C      -7.244432     -4.870093      7.366126
  C      -7.727011     -6.118334      6.944974
  C      -8.573386     -6.874429      7.749742
  C      -8.970395     -6.412469      9.017235
  C      -9.848947     -7.226083      9.884641
  C      -9.772658     -8.630491      9.875773
  C     -10.602586     -9.399727     10.690291
  C     -11.527701     -8.780982     11.534223
  C     -11.610940     -7.386919     11.557546
  C     -10.781960     -6.618747     10.742339
  C      -8.486551     -5.162932      9.438106
  C      -7.641217     -4.407746      8.626680
  C      -0.594722     -5.293098      6.924109
  C      -2.009887     -4.749307      6.714149
  C      -2.971321     -5.023769      7.901300
  C      -2.762408     -6.285475      8.759612
  C      -3.858766     -6.404841      9.788539
  C      -3.875772     -5.577144     10.920270
  C      -4.924675     -5.631826     11.834716
  C      -5.996149     -6.524625     11.656523
  C      -7.122599     -6.566446     12.614214
  C      -7.769327     -7.775808     12.921927
  C      -8.830276     -7.810622     13.824608
  C      -9.272397     -6.636511     14.437926
  C      -8.644086     -5.425557     14.138376
  C      -7.580296     -5.391462     13.236954
  C      -5.967330     -7.365850     10.532142
  C      -4.921320     -7.300065      9.614051
  H       0.356076     -3.145072      1.506450
  H      -0.074731     -1.603718      0.737742
  H      -0.589143     -3.125712     -0.010669
  H      -1.520412     -1.891255      2.640934
  H      -3.789677     -1.987249      1.643858
  H      -3.116609     -2.527157      0.102488
  H      -1.922212     -0.385056     -0.191352
  H      -2.321038      0.107102      1.463379
  H      -4.652892      0.713564      2.080204
  H      -6.828683      1.598064      1.321012
  H      -7.043998      2.481077     -3.078153
  H      -9.235449      3.331822     -3.846604
  H     -11.265040      3.035860     -2.427859
  H     -11.074008      1.862564     -0.235982
  H      -8.888600      0.983897      0.519722
  H      -5.815766      0.581760     -2.741006
  H      -3.629306     -0.274428     -1.981136
  H      -7.531920     -2.774945      2.608166
  H      -6.106779     -1.729800      2.362881
  H      -7.375731     -1.266872      3.522235
  H      -5.434525     -2.097103      4.752945
  H      -7.729883     -4.124167      4.801681
  H      -7.691805     -2.581495      5.643603
  H      -5.823424     -3.292707      7.064226
  H      -5.549963     -4.724328      6.069772
  H      -7.434852     -6.503907      5.963669
  H      -8.945445     -7.834049      7.386051
  H      -9.035724     -9.124310      9.239173
  H     -10.521020    -10.488102     10.672628
  H     -12.177337     -9.381720     12.172698
  H     -12.328500     -6.893451     12.215256
  H     -10.869850     -5.531063     10.756153
  H      -8.743440     -4.797674     10.433591
  H      -7.263531     -3.448073      8.988782
  H       0.049810     -5.015907      6.078289
  H      -0.164377     -4.862617      7.839415
  H      -0.575178     -6.385945      7.033131
  H      -1.922566     -3.658714      6.636476
  H      -2.908468     -4.158769      8.581780
  H      -4.001476     -5.019790      7.518095
  H      -1.782867     -6.233122      9.260071
  H      -2.752739     -7.196156      8.142598
  H      -3.047462     -4.884745     11.093253
  H      -4.901503     -4.991793     12.718594
  H      -7.422653     -8.702104     12.461223
  H      -9.316683     -8.761041     14.048897
  H     -10.105476     -6.664432     15.142019
  H      -8.988074     -4.500433     14.604476
  H      -7.109463     -4.437127     12.993037
  H      -6.796886     -8.052142     10.357016
  H      -4.936266     -7.951731      8.736331
  N      -2.949196     -2.387984      4.769915
  N      -2.747939     -1.276983      5.450530
  H      -2.577901     -0.440840      4.886607
  H      -3.370398     -1.130040      6.248639
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671561107102
  N      -2.099437     -3.866241      2.335588
  C      -2.048548     -4.993297      1.404704
  C      -2.394823     -6.266966      2.152389
  N      -3.544042     -6.005173      3.054802
  C      -4.825459     -5.880329      2.316675
  C      -5.805366     -5.082633      3.155039
  N      -5.131182     -3.917072      3.737251
  Mo     -3.173330     -3.971840      3.988751
  N      -2.527219     -5.185507      5.400134
  C      -2.547998     -6.636655      5.190739
  C      -3.615914     -6.980559      4.168702
  H      -2.786460     -7.158638      6.129469
  H      -1.555222     -7.003403      4.873819
  H      -4.605457     -6.875963      4.635157
  H      -3.516262     -8.013041      3.792863
  H      -6.644432     -4.770768      2.512851
  H      -6.240184     -5.714982      3.951118
  H      -4.615875     -5.338126      1.385386
  H      -5.224227     -6.875474      2.056301
  H      -1.040669     -5.104393      0.973850
  H      -2.735762     -4.831393      0.553042
  H      -1.544236     -6.562528      2.781003
  H      -2.622098     -7.100151      1.466472
  C      -0.443438     -2.618157      0.920914
  C      -1.718476     -2.548761      1.762012
  C      -2.904910     -1.931978      1.003949
  C      -2.705367     -0.462868      0.599046
  C      -4.001088      0.144630      0.128339
  C      -4.913880      0.681814      1.046945
  C      -6.147188      1.179576      0.633325
  C      -6.517137      1.159784     -0.722962
  C      -7.825463      1.688374     -1.167148
  C      -7.955971      2.346861     -2.402651
  C      -9.188997      2.845224     -2.821799
  C     -10.319778      2.695800     -2.015180
  C     -10.205524      2.043517     -0.784965
  C      -8.971944      1.546176     -0.365732
  C      -5.597899      0.626438     -1.643156
  C      -4.365298      0.128753     -1.224226
  C      -6.799570     -2.166507      3.112187
  C      -6.061521     -2.883631      4.247039
  C      -7.041817     -3.461241      5.281352
  C      -6.331215     -4.127733      6.465884
  C      -7.247974     -4.915616      7.361596
  C      -7.717832     -6.174083      6.957434
  C      -8.575895     -6.917081      7.761852
  C      -8.997998     -6.430663      9.011996
  C      -9.884598     -7.231995      9.882470
  C      -9.792974     -8.635204      9.910085
  C     -10.627317     -9.393203     10.730680
  C     -11.572645     -8.763899     11.543810
  C     -11.672362     -7.370682     11.529869
  C     -10.838639     -6.613834     10.708857
  C      -8.528507     -5.169558      9.414912
  C      -7.671055     -4.427846      8.603835
  C      -0.561034     -5.283349      6.927122
  C      -1.976678     -4.745808      6.706440
  C      -2.940189     -5.011165      7.892967
  C      -2.745146     -6.275860      8.750403
  C      -3.846292     -6.387174      9.775315
  C      -3.866194     -5.554193     10.903125
  C      -4.920867     -5.599778     11.811514
  C      -5.995106     -6.488625     11.631256
  C      -7.129966     -6.517263     12.578837
  C      -7.784505     -7.721263     12.891009
  C      -8.857664     -7.742995     13.779618
  C      -9.303562     -6.560736     14.374429
  C      -8.666970     -5.355198     14.070682
  C      -7.591730     -5.334115     13.182567
  C      -5.962599     -7.336536     10.512087
  C      -4.911076     -7.279722      9.599806
  H       0.356162     -3.143964      1.461666
  H      -0.090073     -1.601051      0.705232
  H      -0.610265     -3.121606     -0.042187
  H      -1.508489     -1.899639      2.626344
  H      -3.790121     -1.996823      1.657513
  H      -3.135362     -2.529126      0.105806
  H      -1.943464     -0.384060     -0.190697
  H      -2.327405      0.100460      1.469426
  H      -4.646444      0.722737      2.106711
  H      -6.824785      1.618119      1.368170
  H      -7.074485      2.492506     -3.029525
  H      -9.265279      3.361837     -3.780131
  H     -11.284542      3.085890     -2.343003
  H     -11.084598      1.914320     -0.151025
  H      -8.900069      1.017643      0.586839
  H      -5.862100      0.583348     -2.701231
  H      -3.673250     -0.285205     -1.962056
  H      -7.512406     -2.829246      2.601257
  H      -6.095330     -1.771241      2.367620
  H      -7.374092     -1.323035      3.521182
  H      -5.432168     -2.141661      4.759993
  H      -7.715597     -4.182092      4.790866
  H      -7.686548     -2.644026      5.640958
  H      -5.807332     -3.356631      7.054346
  H      -5.550298     -4.795617      6.065687
  H      -7.404642     -6.578286      5.990090
  H      -8.937489     -7.885567      7.411443
  H      -9.040122     -9.135760      9.297861
  H     -10.533320    -10.480643     10.741931
  H     -12.225703     -9.355601     12.187238
  H     -12.407541     -6.869453     12.161867
  H     -10.939157     -5.527273     10.693022
  H      -8.805145     -4.785162     10.397817
  H      -7.304942     -3.458710      8.952605
  H       0.087433     -5.009545      6.083172
  H      -0.137213     -4.846035      7.842188
  H      -0.538857     -6.375352      7.043107
  H      -1.892452     -3.655469      6.619645
  H      -2.866747     -4.147806      8.574601
  H      -3.969842     -4.994724      7.508464
  H      -1.766655     -6.232156      9.253827
  H      -2.741539     -7.186186      8.132884
  H      -3.036535     -4.863771     11.077493
  H      -4.901071     -4.953920     12.691304
  H      -7.435250     -8.653599     12.444486
  H      -9.350735     -8.689223     14.006859
  H     -10.146181     -6.578175     15.067439
  H      -9.013756     -4.424034     14.522462
  H      -7.115072     -4.383973     12.933571
  H      -6.793780     -8.020519     10.335525
  H      -4.924252     -7.935524      8.725207
  N      -2.943407     -2.398835      4.755166
  N      -2.758530     -1.279004      5.425330
  H      -2.655830     -0.435724      4.855824
  H      -3.340339     -1.161309      6.258086
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671605530174
  N      -2.077810     -3.865687      2.339826
  C      -2.018149     -4.989972      1.405887
  C      -2.358583     -6.268962      2.146667
  N      -3.512210     -6.019353      3.047443
  C      -4.792668     -5.901194      2.305670
  C      -5.780016     -5.111435      3.143112
  N      -5.114077     -3.943403      3.728654
  Mo     -3.156581     -3.988507      3.988468
  N      -2.500300     -5.203568      5.394587
  C      -2.517459     -6.654244      5.183626
  C      -3.580595     -6.999587      4.157136
  H      -2.758407     -7.177823      6.121044
  H      -1.522606     -7.018890      4.870704
  H      -4.572080     -6.903811      4.620894
  H      -3.473800     -8.029976      3.777481
  H      -6.619005     -4.803338      2.499037
  H      -6.213387     -5.747575      3.936966
  H      -4.583271     -5.355696      1.376298
  H      -5.182976     -6.898934      2.042825
  H      -1.008797     -5.092611      0.976457
  H      -2.704275     -4.829669      0.552875
  H      -1.508397     -6.565090      2.775462
  H      -2.580439     -7.099037      1.455137
  C      -0.442689     -2.601822      0.913295
  C      -1.707753     -2.543774      1.769816
  C      -2.905285     -1.928278      1.028791
  C      -2.720666     -0.453446      0.638778
  C      -4.022396      0.147150      0.175368
  C      -4.939450      0.669276      1.098434
  C      -6.176360      1.161466      0.688509
  C      -6.545285      1.151428     -0.668157
  C      -7.856424      1.675835     -1.109237
  C      -7.987489      2.349099     -2.336708
  C      -9.222724      2.843596     -2.753749
  C     -10.355060      2.674986     -1.953094
  C     -10.240303      2.007658     -0.730970
  C      -9.004382      1.514415     -0.313646
  C      -5.622108      0.632680     -1.592685
  C      -4.386568      0.139810     -1.177316
  C      -6.788779     -2.198813      3.100145
  C      -6.048337     -2.911910      4.235824
  C      -7.027932     -3.490444      5.271024
  C      -6.320091     -4.154966      6.458213
  C      -7.243895     -4.933757      7.354882
  C      -7.703993     -6.200136      6.964497
  C      -8.572867     -6.932457      7.767445
  C      -9.014213     -6.428055      9.003791
  C      -9.911704     -7.217620      9.873596
  C      -9.819113     -8.620093      9.922593
  C     -10.661873     -9.367149     10.744387
  C     -11.617696     -8.727334     11.536742
  C     -11.719969     -7.334716     11.500577
  C     -10.876958     -6.588843     10.678931
  C      -8.553463     -5.159366      9.393175
  C      -7.687133     -4.427687      8.582659
  C      -0.529402     -5.299061      6.917236
  C      -1.945015     -4.760967      6.697776
  C      -2.904835     -5.019406      7.887744
  C      -2.732051     -6.296904      8.730886
  C      -3.833736     -6.395902      9.756714
  C      -3.847546     -5.560317     10.882621
  C      -4.906744     -5.589913     11.786567
  C      -5.991571     -6.465339     11.604437
  C      -7.133094     -6.473613     12.543930
  C      -7.802936     -7.667685     12.861593
  C      -8.883754     -7.669769     13.741281
  C      -9.322089     -6.476978     14.320775
  C      -8.670425     -5.281024     14.010876
  C      -7.587380     -5.279906     13.132163
  C      -5.963800     -7.318421     10.489087
  C      -4.908123     -7.277120      9.580874
  H       0.366109     -3.127045      1.440649
  H      -0.096846     -1.581562      0.700384
  H      -0.618945     -3.099221     -0.051189
  H      -1.491186     -1.899500      2.636367
  H      -3.783646     -2.007715      1.689605
  H      -3.139829     -2.518096      0.126817
  H      -1.960883     -0.358293     -0.151282
  H      -2.346439      0.104559      1.514210
  H      -4.673238      0.702891      2.158801
  H      -6.858202      1.588214      1.426357
  H      -7.104572      2.508760     -2.958072
  H      -9.299939      3.372072     -3.705529
  H     -11.321600      3.061946     -2.279420
  H     -11.120733      1.863529     -0.102164
  H      -8.931123      0.973732      0.631984
  H      -5.885647      0.597931     -2.651241
  H      -3.690888     -0.262806     -1.918030
  H      -7.499559     -2.863830      2.589240
  H      -6.086458     -1.801042      2.355194
  H      -7.365925     -1.356732      3.508260
  H      -5.421638     -2.166713      4.747275
  H      -7.700072     -4.214011      4.782129
  H      -7.675628     -2.674638      5.628673
  H      -5.792096     -3.384770      7.044260
  H      -5.542808     -4.830362      6.063745
  H      -7.375718     -6.617917      6.007971
  H      -8.928742     -7.906276      7.425990
  H      -9.058432     -9.128228      9.326565
  H     -10.566083    -10.454097     10.772659
  H     -12.277364     -9.310246     12.181424
  H     -12.465431     -6.825764     12.114091
  H     -10.980383     -5.502971     10.644996
  H      -8.844953     -4.759522     10.365548
  H      -7.330490     -3.451375      8.921011
  H       0.119676     -5.023659      6.074196
  H      -0.105234     -4.865507      7.833937
  H      -0.509320     -6.391515      7.029519
  H      -1.861536     -3.670601      6.607834
  H      -2.807041     -4.164743      8.577295
  H      -3.936355     -4.977138      7.510238
  H      -1.750942     -6.278591      9.230707
  H      -2.750631     -7.200232      8.103437
  H      -3.010986     -4.878692     11.058550
  H      -4.882973     -4.940533     12.663676
  H      -7.460039     -8.607881     12.426737
  H      -9.388990     -8.608475     13.972932
  H     -10.170816     -6.478711     15.006562
  H      -9.011358     -4.341931     14.450683
  H      -7.098509     -4.337496     12.877464
  H      -6.802220     -7.993130     10.310631
  H      -4.926670     -7.935106      8.708059
  N      -2.934660     -2.412397      4.752786
  N      -2.761027     -1.286165      5.412354
  H      -2.685896     -0.442332      4.840181
  H      -3.318809     -1.178109      6.262343
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671639755603
  N      -2.052213     -3.859951      2.336484
  C      -1.991574     -4.980278      1.397793
  C      -2.327039     -6.263306      2.133211
  N      -3.478837     -6.020955      3.038303
  C      -4.762033     -5.902058      2.302052
  C      -5.747555     -5.117684      3.146268
  N      -5.082957     -3.950167      3.734273
  Mo     -3.124538     -3.993210      3.988927
  N      -2.463330     -5.215391      5.386068
  C      -2.475609     -6.665255      5.167611
  C      -3.541242     -7.007954      4.142945
  H      -2.711589     -7.194246      6.102702
  H      -1.480535     -7.024274      4.849220
  H      -4.532223     -6.918781      4.608806
  H      -3.430501     -8.035321      3.756136
  H      -6.590525     -4.809181      2.507645
  H      -6.176541     -5.758010      3.939437
  H      -4.557425     -5.352478      1.373977
  H      -5.151292     -6.899714      2.037281
  H      -0.983050     -5.077901      0.965459
  H      -2.681140     -4.818303      0.547878
  H      -1.475549     -6.561172      2.759390
  H      -2.548683     -7.089930      1.437465
  C      -0.437256     -2.581803      0.899015
  C      -1.693828     -2.533979      1.768440
  C      -2.901361     -1.921792      1.041163
  C      -2.729510     -0.443600      0.658229
  C      -4.037819      0.147835      0.201570
  C      -4.953207      0.666198      1.128295
  C      -6.196050      1.148107      0.723985
  C      -6.572848      1.131061     -0.630483
  C      -7.890483      1.644361     -1.065477
  C      -8.033875      2.311889     -2.294755
  C      -9.275159      2.795719     -2.706236
  C     -10.401331      2.622002     -1.898051
  C     -10.274377      1.960327     -0.674038
  C      -9.032443      1.477749     -0.262238
  C      -5.651487      0.615661     -1.558656
  C      -4.410063      0.133182     -1.148902
  C      -6.753782     -2.202480      3.101357
  C      -6.018311     -2.918704      4.238653
  C      -7.003938     -3.497915      5.267551
  C      -6.306685     -4.169660      6.457087
  C      -7.246451     -4.935583      7.349021
  C      -7.715355     -6.199288      6.960952
  C      -8.597133     -6.919690      7.761015
  C      -9.042738     -6.405038      8.991524
  C      -9.949524     -7.183640      9.861623
  C      -9.865717     -8.586232      9.919350
  C     -10.714886     -9.322698     10.744178
  C     -11.668166     -8.671865     11.530687
  C     -11.761528     -7.278886     11.485638
  C     -10.912264     -6.543517     10.660900
  C      -8.575013     -5.137919      9.377373
  C      -7.695243     -4.418810      8.570278
  C      -0.503282     -5.327363      6.922399
  C      -1.912067     -4.776135      6.693104
  C      -2.880732     -5.023338      7.878169
  C      -2.728097     -6.306222      8.717416
  C      -3.834497     -6.397950      9.738950
  C      -3.845627     -5.565329     10.867105
  C      -4.907164     -5.590667     11.768595
  C      -5.996907     -6.459095     11.582087
  C      -7.140320     -6.463001     12.519098
  C      -7.816589     -7.654073     12.834064
  C      -8.900553     -7.651656     13.709981
  C      -9.336189     -6.457100     14.287840
  C      -8.677514     -5.264127     13.981167
  C      -7.590849     -5.267758     13.106964
  C      -5.971586     -7.309516     10.464808
  C      -4.913891     -7.272118      9.558811
  H       0.380484     -3.103578      1.415803
  H      -0.099974     -1.558627      0.686459
  H      -0.620540     -3.076592     -0.065447
  H      -1.471989     -1.892708      2.636026
  H      -3.773871     -2.011240      1.708066
  H      -3.138927     -2.507630      0.137289
  H      -1.973426     -0.338428     -0.134059
  H      -2.356801      0.113018      1.535107
  H      -4.681783      0.703759      2.187215
  H      -6.876619      1.572287      1.464447
  H      -7.155772      2.475526     -2.921902
  H      -9.362076      3.319784     -3.659619
  H     -11.372600      3.000793     -2.219910
  H     -11.149924      1.812298     -0.039352
  H      -8.949354      0.940877      0.684746
  H      -5.920990      0.575186     -2.615501
  H      -3.715786     -0.266912     -1.892336
  H      -7.463403     -2.865835      2.586612
  H      -6.048817     -1.803392      2.359647
  H      -7.331764     -1.360708      3.508859
  H      -5.392843     -2.175305      4.754060
  H      -7.676007     -4.217759      4.773093
  H      -7.650638     -2.681006      5.624558
  H      -5.772476     -3.405298      7.044949
  H      -5.536027     -4.854899      6.066653
  H      -7.382843     -6.625751      6.009743
  H      -8.957850     -7.892799      7.422655
  H      -9.107744     -9.103242      9.327530
  H     -10.625650    -10.409986     10.779892
  H     -12.332397     -9.246643     12.178027
  H     -12.504527     -6.761299     12.094878
  H     -11.007590     -5.457105     10.621239
  H      -8.870920     -4.729950     10.344901
  H      -7.331826     -3.444769      8.907899
  H       0.155237     -5.057661      6.084884
  H      -0.082821     -4.897584      7.842675
  H      -0.493723     -6.419977      7.034960
  H      -1.817093     -3.686868      6.601521
  H      -2.774071     -4.172063      8.570571
  H      -3.909419     -4.966550      7.495085
  H      -1.748648     -6.302309      9.220740
  H      -2.755049     -7.206759      8.086467
  H      -3.004576     -4.890401     11.047493
  H      -4.880992     -4.943906     12.647537
  H      -7.477350     -8.595596     12.399295
  H      -9.411271     -8.588009     13.938815
  H     -10.187818     -6.455183     14.970006
  H      -9.015985     -4.323591     14.419858
  H      -7.096517     -4.327475     12.854960
  H      -6.812727     -7.979946     10.283368
  H      -4.934095     -7.928842      8.685102
  N      -2.906045     -2.418014      4.756432
  N      -2.733858     -1.289155      5.411528
  H      -2.729948     -0.439786      4.842972
  H      -3.235354     -1.208421      6.298692
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671686431107
  N      -2.044555     -3.858225      2.335468
  C      -1.973021     -4.974762      1.392828
  C      -2.293453     -6.263982      2.123658
  N      -3.447521     -6.038922      3.029734
  C      -4.733363     -5.932940      2.296769
  C      -5.725746     -5.161382      3.144394
  N      -5.073260     -3.988171      3.734132
  Mo     -3.114452     -4.009784      3.989134
  N      -2.437916     -5.231602      5.378401
  C      -2.432022     -6.680844      5.153531
  C      -3.496710     -7.031303      4.130794
  H      -2.657531     -7.217209      6.086340
  H      -1.433644     -7.024693      4.829024
  H      -4.488353     -6.957262      4.596743
  H      -3.371398     -8.054906      3.738242
  H      -6.573807     -4.860307      2.508859
  H      -6.147708     -5.807704      3.936933
  H      -4.537814     -5.379274      1.369144
  H      -5.112143     -6.934535      2.031349
  H      -0.963904     -5.059971      0.959359
  H      -2.666196     -4.817384      0.544932
  H      -1.439826     -6.554273      2.750400
  H      -2.504679     -7.089993      1.423838
  C      -0.445024     -2.568977      0.890608
  C      -1.692140     -2.528086      1.773649
  C      -2.905944     -1.910127      1.060619
  C      -2.735316     -0.429956      0.685465
  C      -4.044014      0.162964      0.231874
  C      -4.955534      0.686191      1.159578
  C      -6.199138      1.167963      0.757630
  C      -6.580792      1.145847     -0.595380
  C      -7.900691      1.656397     -1.026820
  C      -8.050248      2.318579     -2.258306
  C      -9.293891      2.799544     -2.666017
  C     -10.416004      2.628485     -1.851630
  C     -10.282789      1.972538     -0.625225
  C      -9.038583      1.492719     -0.217222
  C      -5.663087      0.626175     -1.524825
  C      -4.420413      0.144862     -1.117483
  C      -6.758055     -2.259349      3.085810
  C      -6.018197     -2.961669      4.229119
  C      -7.003358     -3.542595      5.256618
  C      -6.311305     -4.203570      6.455141
  C      -7.259571     -4.962907      7.344731
  C      -7.733529     -6.225458      6.959510
  C      -8.619777     -6.939390      7.761057
  C      -9.065494     -6.417931      8.988525
  C      -9.975221     -7.189621      9.861639
  C      -9.895371     -8.592125      9.924876
  C     -10.745448     -9.322441     10.754311
  C     -11.695568     -8.665191     11.539322
  C     -11.785091     -7.272111     11.488003
  C     -10.934845     -6.542732     10.659107
  C      -8.594299     -5.151081      9.370378
  C      -7.709003     -4.439620      8.562752
  C      -0.477572     -5.349754      6.915417
  C      -1.881145     -4.787463      6.683292
  C      -2.850451     -5.015381      7.871921
  C      -2.722932     -6.304030      8.706634
  C      -3.833383     -6.383673      9.724992
  C      -3.844223     -5.545034     10.848857
  C      -4.908652     -5.560821     11.747156
  C      -6.001933     -6.425366     11.562258
  C      -7.148025     -6.417721     12.495788
  C      -7.824390     -7.604664     12.825565
  C      -8.910630     -7.590967     13.698628
  C      -9.348998     -6.388864     14.258380
  C      -8.689355     -5.199992     13.937829
  C      -7.599897     -5.215082     13.067219
  C      -5.976827     -7.281915     10.449909
  C      -4.916255     -7.253824      9.546704
  H       0.380528     -3.091255      1.394339
  H      -0.113024     -1.543514      0.680648
  H      -0.638164     -3.058104     -0.074874
  H      -1.461396     -1.892651      2.643309
  H      -3.773474     -2.004361      1.733158
  H      -3.149969     -2.489951      0.154520
  H      -1.980242     -0.320711     -0.107198
  H      -2.361884      0.122210      1.564800
  H      -4.680884      0.727378      2.217525
  H      -6.876882      1.595460      1.498807
  H      -7.174995      2.480191     -2.890006
  H      -9.385967      3.319231     -3.621311
  H     -11.389101      3.005167     -2.170459
  H     -11.155211      1.826885      0.014292
  H      -8.949966      0.960122      0.731705
  H      -5.936689      0.580444     -2.580393
  H      -3.729158     -0.259337     -1.861537
  H      -7.464743     -2.930917      2.577585
  H      -6.056736     -1.862345      2.339631
  H      -7.340285     -1.417107      3.486277
  H      -5.400572     -2.209869      4.741673
  H      -7.667551     -4.270448      4.763130
  H      -7.658467     -2.728631      5.605062
  H      -5.782414     -3.434688      7.041431
  H      -5.538104     -4.892204      6.076029
  H      -7.401159     -6.657508      6.010820
  H      -8.982738     -7.913265      7.427142
  H      -9.140553     -9.114157      9.333436
  H     -10.659131    -10.409792     10.795045
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  H      -2.764560     -7.201062      8.071836
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  N      -2.746606     -1.288048      5.385745
  H      -2.793525     -0.446343      4.807800
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126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671780341451
  N      -2.016649     -3.849721      2.335862
  C      -1.938765     -4.957328      1.383043
  C      -2.241764     -6.256671      2.103278
  N      -3.394157     -6.052991      3.016395
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  C      -5.681040     -5.200287      3.145622
  N      -5.038430     -4.022729      3.737194
  Mo     -3.079645     -4.027597      3.991883
  N      -2.387420     -5.254097      5.368389
  C      -2.362992     -6.701120      5.131102
  C      -3.426425     -7.055643      4.109001
  H      -2.575979     -7.250017      6.059324
  H      -1.361632     -7.027777      4.797654
  H      -4.417302     -6.998779      4.578166
  H      -3.288598     -8.073473      3.705878
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  H      -5.054128     -6.960935      2.020746
  H      -0.931352     -5.028676      0.943281
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  H      -1.381863     -6.542547      2.723642
  H      -2.445580     -7.078314      1.396225
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  C      -2.905386     -1.895551      1.089735
  C      -2.749789     -0.411378      0.725485
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  C      -9.352992      2.760416     -2.594664
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  H     -12.588298     -6.676830     12.059007
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  H      -7.352089     -3.464047      8.876187
  H       0.236363     -5.137653      6.084293
  H      -0.015860     -4.961751      7.838571
  H      -0.448214     -6.480606      7.036727
  H      -1.710395     -3.724455      6.569221
  H      -2.650705     -4.183087      8.563013
  H      -3.831878     -4.898071      7.478601
  H      -1.751935     -6.379119      9.183947
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  H      -2.984153     -4.900992     11.007573
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  H      -9.468588     -8.455808     13.889046
  H     -10.210948     -6.303433     14.904633
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  N      -2.739627     -1.290912      5.367544
  H      -2.846378     -0.458413      4.784086
  H      -3.165483     -1.222460      6.294360
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671868570887
  N      -1.988948     -3.840671      2.337154
  C      -1.905430     -4.938668      1.373561
  C      -2.191183     -6.248173      2.082374
  N      -3.341471     -6.066016      3.002584
  C      -4.635222     -5.979500      2.283578
  C      -5.636316     -5.237593      3.146623
  N      -5.003192     -4.056248      3.740518
  Mo     -3.044669     -4.045334      3.995219
  N      -2.337289     -5.277190      5.358285
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  C      -3.357047     -7.079172      4.086057
  H      -2.495530     -7.283136      6.031029
  H      -1.291046     -7.031071      4.765470
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  H      -2.387888     -7.064860      1.367689
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  C     -11.028787     -6.449485     10.609874
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  H      -6.010823      0.560453     -2.468638
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  H      -5.525174     -4.959343      6.096816
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  H     -10.797836    -10.314905     10.846549
  H     -12.514844     -9.088267     12.175768
  H     -12.649449     -6.604594     12.019405
  H     -11.106966     -5.363541     10.537118
  H      -8.961607     -4.676330     10.283341
  H      -7.361482     -3.460606      8.852754
  H       0.286807     -5.190737      6.089812
  H       0.023680     -5.006472      7.841575
  H      -0.421617     -6.521838      7.041272
  H      -1.644101     -3.750804      6.556462
  H      -2.576904     -4.201680      8.561204
  H      -3.783927     -4.858916      7.467414
  H      -1.764029     -6.439307      9.154602
  H      -2.830021     -7.209433      7.979354
  H      -2.968912     -4.931681     10.985367
  H      -4.853822     -4.921058     12.572907
  H      -7.590619     -8.456759     12.291652
  H      -9.517434     -8.384606     13.838339
  H     -10.215911     -6.227914     14.875653
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  H      -7.047108     -4.208333     12.767866
  H      -6.908137     -7.836764     10.159517
  H      -5.019470     -7.849056      8.571814
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  H      -2.898628     -0.473911      4.763252
  H      -3.116975     -1.230079      6.295413
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671939365798
  N      -1.965612     -3.833584      2.340135
  C      -1.881622     -4.922189      1.365772
  C      -2.149069     -6.241017      2.064675
  N      -3.294670     -6.078845      2.994141
  C      -4.592962     -6.003792      2.283838
  C      -5.596680     -5.273269      3.153021
  N      -4.970964     -4.086957      3.744525
  Mo     -3.013435     -4.061733      4.000638
  N      -2.291406     -5.295885      5.352429
  C      -2.229650     -6.737206      5.090546
  C      -3.291155     -7.100274      4.070655
  H      -2.414172     -7.311574      6.009303
  H      -1.223649     -7.027727      4.736792
  H      -4.278917     -7.076621      4.547976
  H      -3.130323     -8.106091      3.646811
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  C      -5.753275      0.606660     -1.366750
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  H      -0.137843     -1.435047      0.684750
  H      -0.656719     -2.942467     -0.089597
  H      -1.401248     -1.868851      2.687556
  H      -3.749061     -1.997935      1.843610
  H      -3.158542     -2.431581      0.237473
  H      -2.028441     -0.231049      0.012335
  H      -2.411202      0.165914      1.695979
  H      -4.730994      0.736735      2.364259
  H      -6.952823      1.552542      1.669796
  H      -7.341005      2.418574     -2.713351
  H      -9.588865      3.184868     -3.413160
  H     -11.559314      2.808349     -1.932776
  H     -11.256273      1.640819      0.248807
  H      -9.013554      0.844893      0.934073
  H      -6.039610      0.547025     -2.418304
  H      -3.801437     -0.229362     -1.725625
  H      -7.356370     -3.078819      2.519228
  H      -5.949675     -2.006531      2.281740
  H      -7.254771     -1.544154      3.394552
  H      -5.343650     -2.297863      4.711428
  H      -7.587585     -4.385201      4.702382
  H      -7.627523     -2.827284      5.514296
  H      -5.783850     -3.479910      7.020964
  H      -5.518928     -4.971495      6.112685
  H      -7.417990     -6.720506      6.040783
  H      -9.044841     -7.911742      7.465633
  H      -9.280535     -9.040636      9.402831
  H     -10.867695    -10.262514     10.854363
  H     -12.588954     -9.014838     12.157666
  H     -12.703646     -6.531423     11.984364
  H     -11.141351     -5.311762     10.504597
  H      -8.988770     -4.640323     10.263421
  H      -7.364984     -3.448481      8.836366
  H       0.332677     -5.234386      6.100969
  H       0.057105     -5.036696      7.849137
  H      -0.397917     -6.551508      7.054839
  H      -1.584126     -3.768741      6.545091
  H      -2.505068     -4.216581      8.563969
  H      -3.739828     -4.804817      7.460406
  H      -1.787634     -6.498020      9.116612
  H      -2.876295     -7.200073      7.920487
  H      -2.961731     -4.960551     10.959341
  H      -4.841718     -4.938086     12.551970
  H      -7.640336     -8.424105     12.227282
  H      -9.553381     -8.344381     13.791537
  H     -10.204917     -6.193580     14.870719
  H      -8.919841     -4.118444     14.356027
  H      -7.012885     -4.196206     12.776203
  H      -6.953054     -7.786167     10.107224
  H      -5.069028     -7.808902      8.512433
  N      -2.856235     -2.473653      4.755420
  N      -2.727305     -1.288248      5.314980
  H      -2.948738     -0.488971      4.716718
  H      -3.073790     -1.213631      6.274081
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671989856907
  N      -1.984558     -3.834292      2.345624
  C      -1.913566     -4.922031      1.369143
  C      -2.185975     -6.239712      2.068322
  N      -3.328108     -6.071539      3.000419
  C      -4.628438     -5.994752      2.291814
  C      -5.627376     -5.256012      3.160727
  N      -4.994620     -4.068358      3.743256
  Mo     -3.037564     -4.054532      4.003740
  N      -2.321977     -5.287226      5.360382
  C      -2.261812     -6.728153      5.097461
  C      -3.325145     -7.091508      4.078521
  H      -2.444063     -7.304193      6.016467
  H      -1.256612     -7.018653      4.741283
  H      -4.312613     -7.064711      4.559013
  H      -3.169316     -8.098754      3.656376
  H      -6.490391     -4.972268      2.537961
  H      -6.024082     -5.916578      3.954543
  H      -4.463194     -5.426640      1.366837
  H      -4.987400     -7.001945      2.019271
  H      -0.915268     -4.974124      0.906876
  H      -2.632669     -4.752562      0.545549
  H      -1.309869     -6.518158      2.669532
  H      -2.382336     -7.052471      1.349285
  C      -0.430971     -2.483826      0.903982
  C      -1.660020     -2.485280      1.814645
  C      -2.896607     -1.868682      1.139616
  C      -2.761807     -0.378447      0.795570
  C      -4.083848      0.189543      0.349648
  C      -5.007397      0.679750      1.282776
  C      -6.265193      1.128985      0.886932
  C      -6.650399      1.103886     -0.464681
  C      -7.988991      1.570804     -0.886366
  C      -8.169016      2.237949     -2.110970
  C      -9.431950      2.675386     -2.508626
  C     -10.543056      2.454494     -1.690922
  C     -10.379456      1.792895     -0.471348
  C      -9.116275      1.356454     -0.073586
  C      -5.719337      0.620317     -1.400642
  C      -4.461700      0.173508     -0.999812
  C      -6.679952     -2.366216      3.022500
  C      -5.957217     -3.038001      4.194907
  C      -6.964945     -3.600560      5.210942
  C      -6.307402     -4.215399      6.452279
  C      -7.277446     -4.948106      7.340514
  C      -7.765570     -6.208730      6.968920
  C      -8.671977     -6.895068      7.771182
  C      -9.132776     -6.341696      8.979445
  C     -10.076292     -7.079477      9.848571
  C     -10.024783     -8.482373      9.935768
  C     -10.907499     -9.182652     10.756737
  C     -11.861549     -8.494725     11.510001
  C     -11.922894     -7.101449     11.434746
  C     -11.040560     -6.401682     10.613778
  C      -8.648256     -5.075360      9.346379
  C      -7.735440     -4.395381      8.541796
  C      -0.383639     -5.437707      6.929132
  C      -1.766943     -4.838724      6.666345
  C      -2.756936     -5.017103      7.841764
  C      -2.763823     -6.352121      8.606785
  C      -3.881187     -6.392446      9.618950
  C      -3.845290     -5.584953     10.765723
  C      -4.902044     -5.577537     11.672490
  C      -6.034784     -6.386588     11.471845
  C      -7.169130     -6.362342     12.420667
  C      -7.901456     -7.526401     12.707892
  C      -8.971383     -7.496562     13.600538
  C      -9.337570     -6.300327     14.221041
  C      -8.623394     -5.132636     13.940683
  C      -7.549699     -5.164125     13.051064
  C      -6.059869     -7.207710     10.333980
  C      -5.005610     -7.202340      9.423146
  H       0.416853     -3.000138      1.375796
  H      -0.121965     -1.448076      0.709977
  H      -0.636526     -2.954798     -0.067994
  H      -1.415940     -1.870846      2.695307
  H      -3.751720     -1.994271      1.822944
  H      -3.144045     -2.433326      0.224957
  H      -2.007464     -0.234897      0.007575
  H      -2.404784      0.164925      1.687304
  H      -4.734261      0.717352      2.341399
  H      -6.952233      1.532718      1.632909
  H      -7.303625      2.438525     -2.745151
  H      -9.548282      3.199239     -3.458964
  H     -11.531201      2.796836     -2.002057
  H     -11.242772      1.608992      0.170700
  H      -9.002523      0.818998      0.869887
  H      -5.994891      0.570862     -2.455602
  H      -3.761563     -0.206001     -1.748482
  H      -7.382081     -3.049663      2.524182
  H      -5.968477     -1.988748      2.276124
  H      -7.265382     -1.512723      3.393148
  H      -5.353673     -2.272056      4.703395
  H      -7.603953     -4.351055      4.717730
  H      -7.639832     -2.785242      5.515763
  H      -5.799055     -3.424790      7.027555
  H      -5.521301     -4.914958      6.121922
  H      -7.430393     -6.660781      6.030897
  H      -9.042484     -7.870630      7.452014
  H      -9.263267     -9.028588      9.375916
  H     -10.843725    -10.270713     10.816710
  H     -12.553589     -9.041535     12.152439
  H     -12.663331     -6.554771     12.021301
  H     -11.111658     -5.314822     10.547698
  H      -8.958524     -4.639211     10.296939
  H      -7.351030     -3.425332      8.867421
  H       0.303375     -5.204170      6.103925
  H       0.030776     -5.007482      7.852243
  H      -0.412272     -6.527438      7.060975
  H      -1.626411     -3.755736      6.554399
  H      -2.540154     -4.217791      8.569658
  H      -3.771639     -4.816126      7.468070
  H      -1.794536     -6.494467      9.110635
  H      -2.887030     -7.203058      7.920446
  H      -2.968839     -4.961090     10.960348
  H      -4.838071     -4.956846     12.568073
  H      -7.615695     -8.469673     12.239581
  H      -9.523981     -8.413341     13.810815
  H     -10.180474     -6.276227     14.913534
  H      -8.908080     -4.190183     14.412209
  H      -7.008185     -4.243845     12.823533
  H      -6.934798     -7.829320     10.141274
  H      -5.064517     -7.833253      8.532307
  N      -2.869195     -2.466293      4.753858
  N      -2.725540     -1.277887      5.304276
  H      -2.913811     -0.481284      4.690837
  H      -3.097009     -1.183037      6.252342
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672025729151
  N      -1.986963     -3.827537      2.350615
  C      -1.918385     -4.913641      1.372243
  C      -2.191513     -6.232030      2.069267
  N      -3.332860     -6.064841      3.002046
  C      -4.634008     -5.986316      2.295165
  C      -5.630531     -5.247633      3.167109
  N      -4.996548     -4.059639      3.747818
  Mo     -3.039428     -4.049890      4.009072
  N      -2.324562     -5.286170      5.362956
  C      -2.263470     -6.725967      5.095227
  C      -3.329238     -7.086958      4.078082
  H      -2.442020     -7.305414      6.012553
  H      -1.259024     -7.013962      4.734988
  H      -4.315579     -7.060671      4.560548
  H      -3.174994     -8.093504      3.653718
  H      -6.495476     -4.964238      2.546804
  H      -6.024437     -5.908021      3.962389
  H      -4.470255     -5.417346      1.370453
  H      -4.993753     -6.993064      2.022311
  H      -0.920754     -4.966199      0.908558
  H      -2.638267     -4.742041      0.549668
  H      -1.315226     -6.511891      2.669517
  H      -2.388656     -7.043547      1.349007
  C      -0.428703     -2.479044      0.913531
  C      -1.660480     -2.478614      1.820180
  C      -2.894147     -1.861706      1.140996
  C      -2.755695     -0.372972      0.790679
  C      -4.076736      0.194465      0.341066
  C      -4.999421      0.690699      1.271906
  C      -6.257915      1.136602      0.874604
  C      -6.644653      1.101900     -0.476438
  C      -7.984742      1.563232     -0.899750
  C      -8.167902      2.221150     -2.128818
  C      -9.432450      2.652345     -2.528165
  C     -10.542098      2.434217     -1.707800
  C     -10.375437      1.781588     -0.483774
  C      -9.110614      1.351451     -0.084306
  C      -5.713909      0.613675     -1.410233
  C      -4.455634      0.170141     -1.007863
  C      -6.680922     -2.358623      3.025971
  C      -5.959343     -3.029173      4.199890
  C      -6.968144     -3.592299      5.214625
  C      -6.311787     -4.201762      6.459060
  C      -7.280861     -4.936709      7.346458
  C      -7.768579     -6.196910      6.972218
  C      -8.674320     -6.885436      7.773223
  C      -9.134336     -6.335316      8.983087
  C     -10.077943     -7.075283      9.849137
  C     -10.024755     -8.478118      9.933939
  C     -10.907635     -9.180964     10.752591
  C     -11.863510     -8.495566     11.506057
  C     -11.926404     -7.102157     11.433231
  C     -11.043829     -6.399969     10.614410
  C      -8.650323     -5.069728      9.352968
  C      -7.738552     -4.387106      8.549537
  C      -0.382619     -5.442703      6.926566
  C      -1.765397     -4.840708      6.668157
  C      -2.752185     -5.018390      7.846077
  C      -2.775068     -6.361602      8.596666
  C      -3.890554     -6.401083      9.611573
  C      -3.844941     -5.603285     10.764669
  C      -4.897480     -5.597143     11.676364
  C      -6.035961     -6.397706     11.474655
  C      -7.164861     -6.375541     12.429861
  C      -7.903726     -7.537654     12.708405
  C      -8.968924     -7.510246     13.606786
  C      -9.323814     -6.318318     14.241949
  C      -8.603024     -5.152674     13.970589
  C      -7.534059     -5.181799     13.075309
  C      -6.072031     -7.208133     10.329204
  C      -5.021514     -7.202044      9.413724
  H       0.416377     -2.996660      1.388823
  H      -0.117465     -1.443804      0.720433
  H      -0.631318     -2.949826     -0.059092
  H      -1.418308     -1.864052      2.701326
  H      -3.750609     -1.982887      1.823329
  H      -3.141677     -2.429152      0.228079
  H      -2.000119     -0.234543      0.002992
  H      -2.398844      0.174129      1.680176
  H      -4.724814      0.735620      2.329873
  H      -6.944442      1.544641      1.618673
  H      -7.303880      2.419411     -2.765577
  H      -9.551162      3.169084     -3.482100
  H     -11.531492      2.771585     -2.020383
  H     -11.237611      1.599603      0.160342
  H      -8.994520      0.820519      0.862559
  H      -5.990365      0.557705     -2.464630
  H      -3.756044     -0.213610     -1.754880
  H      -7.381211     -3.043191      2.526496
  H      -5.968768     -1.980424      2.280810
  H      -7.268217     -1.505885      3.395435
  H      -5.356917     -2.263091      4.709373
  H      -7.603732     -4.345529      4.721308
  H      -7.646172     -2.778250      5.515952
  H      -5.809413     -3.407273      7.034317
  H      -5.520853     -4.897796      6.132690
  H      -7.433795     -6.646464      6.032760
  H      -9.045908     -7.859877      7.451371
  H      -9.262017     -9.022439      9.373833
  H     -10.842747    -10.269059     10.810535
  H     -12.555650     -9.044375     12.146690
  H     -12.668437     -6.557332     12.019509
  H     -11.116084     -5.313026     10.550131
  H      -8.961515     -4.635474     10.304117
  H      -7.355511     -3.416921      8.876289
  H       0.303020     -5.208554      6.100340
  H       0.034672     -5.014770      7.849442
  H      -0.412413     -6.532659      7.056422
  H      -1.622490     -3.757900      6.557586
  H      -2.520299     -4.229989      8.581400
  H      -3.765268     -4.798149      7.479532
  H      -1.806590     -6.521757      9.096826
  H      -2.910209     -7.202991      7.901036
  H      -2.963770     -4.986591     10.960686
  H      -4.825522     -4.984431     12.576804
  H      -7.626296     -8.477912     12.229228
  H      -9.526594     -8.425488     13.810085
  H     -10.162888     -6.295940     14.939139
  H      -8.878766     -4.213512     14.453880
  H      -6.987674     -4.262652     12.855083
  H      -6.952709     -7.821768     10.134878
  H      -5.088854     -7.823946      8.517153
  N      -2.869845     -2.460711      4.756012
  N      -2.724460     -1.266366      5.293327
  H      -2.941807     -0.477371      4.679756
  H      -3.069181     -1.168362      6.251067
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.246144792271
  N      -1.989701     -3.815773      2.362155
  C      -1.930084     -4.895805      1.376251
  C      -2.205383     -6.217745      2.065021
  N      -3.343834     -6.053417      3.001668
  C      -4.646952     -5.968174      2.299541
  C      -5.637479     -5.229894      3.178491
  N      -4.998210     -4.043855      3.757179
  Mo     -3.041367     -4.045391      4.020778
  N      -2.329985     -5.292690      5.366642
  C      -2.268873     -6.729776      5.086124
  C      -3.339581     -7.082059      4.071590
  H      -2.441257     -7.317409      5.998577
  H      -1.266235     -7.013768      4.717338
  H      -4.323648     -7.056362      4.558086
  H      -3.189668     -8.086405      3.640574
  H      -6.505776     -4.944193      2.563618
  H      -6.027069     -5.890992      3.975236
  H      -4.485216     -5.396024      1.376424
  H      -5.010223     -6.973026      2.024367
  H      -0.935044     -4.949352      0.907154
  H      -2.653242     -4.716008      0.558266
  H      -1.328149     -6.504040      2.661001
  H      -2.406455     -7.023860      1.339789
  C      -0.424625     -2.464550      0.934690
  C      -1.659842     -2.465927      1.836908
  C      -2.891416     -1.847883      1.155597
  C      -2.753621     -0.359070      0.804895
  C      -4.073991      0.202081      0.345753
  C      -5.004726      0.695544      1.270181
  C      -6.263916      1.132224      0.864945
  C      -6.643186      1.090679     -0.488107
  C      -7.984524      1.540144     -0.920269
  C      -8.166301      2.193017     -2.152197
  C      -9.432292      2.611858     -2.560070
  C     -10.544719      2.386249     -1.745535
  C     -10.379409      1.738837     -0.518521
  C      -9.113156      1.321078     -0.110513
  C      -5.704159      0.606194     -1.415376
  C      -4.445188      0.172029     -1.005031
  C      -6.673703     -2.337603      3.032060
  C      -5.956429     -3.008870      4.208135
  C      -6.967665     -3.568534      5.222448
  C      -6.313590     -4.173176      6.470821
  C      -7.281449     -4.914607      7.354923
  C      -7.773418     -6.170601      6.970547
  C      -8.678192     -6.864635      7.768276
  C      -9.133366     -6.324237      8.984366
  C     -10.079203     -7.067759      9.844380
  C     -10.031324     -8.471419      9.917648
  C     -10.916691     -9.177550     10.730738
  C     -11.869720     -8.494694     11.490071
  C     -11.927560     -7.100499     11.428510
  C     -11.042464     -6.395119     10.615288
  C      -8.644385     -5.063986      9.364671
  C      -7.733289     -4.376211      8.565186
  C      -0.377521     -5.465876      6.915598
  C      -1.758986     -4.855607      6.669913
  C      -2.736563     -5.029758      7.855881
  C      -2.790264     -6.386094      8.581706
  C      -3.901120     -6.420539      9.602716
  C      -3.840598     -5.633710     10.762583
  C      -4.887202     -5.625639     11.681213
  C      -6.034847     -6.413288     11.480474
  C      -7.157277     -6.389266     12.443302
  C      -7.906684     -7.546664     12.714465
  C      -8.965956     -7.517897     13.619896
  C      -9.304846     -6.328921     14.269333
  C      -8.573154     -5.168244     14.006129
  C      -7.509796     -5.198987     13.104231
  C      -6.086609     -7.212451     10.327483
  C      -5.041688     -7.208534      9.405147
  H       0.417084     -2.986579      1.411279
  H      -0.110190     -1.429063      0.748029
  H      -0.624011     -2.929760     -0.041259
  H      -1.420098     -1.854625      2.720792
  H      -3.749850     -1.969909      1.835504
  H      -3.136876     -2.414665      0.241731
  H      -1.993385     -0.219843      0.021931
  H      -2.404090      0.190624      1.695594
  H      -4.735913      0.745322      2.329429
  H      -6.957231      1.537805      1.604074
  H      -7.300455      2.397034     -2.784745
  H      -9.550003      3.124751     -3.516206
  H     -11.535200      2.713975     -2.064879
  H     -11.243677      1.551213      0.121167
  H      -8.997845      0.793917      0.838581
  H      -5.974589      0.545568     -2.471080
  H      -3.739211     -0.209464     -1.747229
  H      -7.374757     -3.020869      2.531794
  H      -5.958861     -1.962208      2.287860
  H      -7.259455     -1.482743      3.399294
  H      -5.351404     -2.245099      4.717923
  H      -7.601510     -4.323733      4.729991
  H      -7.647218     -2.754077      5.519194
  H      -5.820099     -3.374821      7.048265
  H      -5.515662     -4.863677      6.148827
  H      -7.442565     -6.612120      6.025841
  H      -9.054583     -7.834576      7.438133
  H      -9.271257     -9.014005      9.352364
  H     -10.856024    -10.266330     10.779672
  H     -12.563620     -9.046032     12.126526
  H     -12.667347     -6.557634     12.019312
  H     -11.110595     -5.307440     10.559888
  H      -8.953329     -4.636823     10.319705
  H      -7.347335     -3.409880      8.899372
  H       0.304079     -5.229885      6.086491
  H       0.047650     -5.045220      7.838247
  H      -0.410979     -6.556470      7.039108
  H      -1.610267     -3.773411      6.562427
  H      -2.472811     -4.262599      8.603054
  H      -3.746521     -4.771585      7.506504
  H      -1.823159     -6.580260      9.072450
  H      -2.950925     -7.210111      7.871465
  H      -2.952288     -5.027456     10.958870
  H      -4.803046     -5.021890     12.586638
  H      -7.641345     -8.485044     12.224829
  H      -9.531566     -8.429659     13.817312
  H     -10.139343     -6.305031     14.971906
  H      -8.835761     -4.231543     14.501407
  H      -6.955016     -4.283120     12.891075
  H      -6.975173     -7.815156     10.133294
  H      -5.121502     -7.820281      8.502577
  N      -2.865533     -2.454795      4.761745
  N      -2.714511     -1.247684      5.268459
  H      -2.987640     -0.475902      4.655220
  H      -3.004190     -1.138648      6.243016
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672009535640
  N      -1.990108     -3.803314      2.374693
  C      -1.935387     -4.876427      1.380700
  C      -2.209188     -6.203155      2.060296
  N      -3.346029     -6.045811      2.999793
  C      -4.650517     -5.958327      2.301513
  C      -5.638157     -5.223699      3.186370
  N      -4.997670     -4.037710      3.763343
  Mo     -3.041777     -4.044261      4.032503
  N      -2.332483     -5.300838      5.371007
  C      -2.265436     -6.734485      5.076370
  C      -3.339238     -7.080846      4.063800
  H      -2.429204     -7.332056      5.982796
  H      -1.263495     -7.009782      4.698581
  H      -4.321179     -7.057858      4.553741
  H      -3.190942     -8.082606      3.626343
  H      -6.509958     -4.938167      2.575945
  H      -6.022386     -5.886615      3.984158
  H      -4.491996     -5.382664      1.379996
  H      -5.013945     -6.962488      2.023829
  H      -0.942492     -4.927830      0.906909
  H      -2.661815     -4.690113      0.567060
  H      -1.330397     -6.492721      2.652637
  H      -2.410331     -7.004261      1.329554
  C      -0.419890     -2.445211      0.958725
  C      -1.658931     -2.451696      1.856167
  C      -2.889207     -1.833612      1.173189
  C      -2.753809     -0.344350      0.822963
  C      -4.074039      0.209303      0.354924
  C      -5.012190      0.700437      1.273219
  C      -6.271845      1.128704      0.860536
  C      -6.644107      1.080568     -0.494341
  C      -7.985904      1.520318     -0.935047
  C      -8.165487      2.168512     -2.169747
  C      -9.432117      2.577592     -2.585536
  C     -10.547312      2.346893     -1.776255
  C     -10.384146      1.704510     -0.546271
  C      -9.117292      1.296513     -0.130344
  C      -5.697798      0.598409     -1.415211
  C      -4.438247      0.173056     -0.997413
  C      -6.666156     -2.331716      3.027280
  C      -5.954621     -2.999463      4.208719
  C      -6.969225     -3.555754      5.221755
  C      -6.318464     -4.149817      6.477499
  C      -7.284381     -4.897234      7.359867
  C      -7.782003     -6.148991      6.966843
  C      -8.685704     -6.847072      7.762988
  C      -9.134589     -6.314519      8.984899
  C     -10.084311     -7.058678      9.839640
  C     -10.044561     -8.463079      9.902560
  C     -10.934188     -9.169803     10.710420
  C     -11.883136     -8.486825     11.474673
  C     -11.933168     -7.091929     11.423008
  C     -11.043869     -6.386008     10.615055
  C      -8.638838     -5.060138      9.374137
  C      -7.728281     -4.369039      8.577311
  C      -0.368798     -5.487042      6.904336
  C      -1.749570     -4.870099      6.671722
  C      -2.716480     -5.039340      7.866988
  C      -2.810780     -6.409765      8.562679
  C      -3.916457     -6.437567      9.590633
  C      -3.837865     -5.663800     10.758134
  C      -4.876851     -5.653472     11.685450
  C      -6.035403     -6.425515     11.486647
  C      -7.149316     -6.399357     12.459446
  C      -7.911745     -7.550521     12.722266
  C      -8.962715     -7.520068     13.637458
  C      -9.280859     -6.335092     14.304686
  C      -8.535621     -5.181007     14.050783
  C      -7.480142     -5.213796     13.139689
  C      -6.106528     -7.211017     10.325035
  C      -5.068498     -7.209854      9.394125
  H       0.419414     -2.970403      1.436273
  H      -0.104269     -1.408703      0.779716
  H      -0.614725     -2.904175     -0.021087
  H      -1.422625     -1.844333      2.743418
  H      -3.749699     -1.958041      1.850332
  H      -3.131529     -2.399285      0.257817
  H      -1.989204     -0.203069      0.044758
  H      -2.411943      0.207818      1.714968
  H      -4.748617      0.755270      2.333553
  H      -6.971093      1.532821      1.594906
  H      -7.297763      2.376684     -2.798512
  H      -9.548141      3.086882     -3.543806
  H     -11.538219      2.667177     -2.101797
  H     -11.250495      1.513307      0.089547
  H      -9.003471      0.773184      0.821094
  H      -5.962682      0.532957     -2.472037
  H      -3.726463     -0.206583     -1.735073
  H      -7.365025     -3.016529      2.526020
  H      -5.947587     -1.958939      2.285053
  H      -7.253341     -1.475328      3.388899
  H      -5.349768     -2.235787      4.718720
  H      -7.598074     -4.316008      4.730766
  H      -7.653257     -2.742045      5.510101
  H      -5.837397     -3.344199      7.055093
  H      -5.510999     -4.833650      6.163900
  H      -7.456751     -6.583286      6.016800
  H      -9.068731     -7.812221      7.426022
  H      -9.288206     -9.005829      9.332666
  H     -10.880074    -10.259256     10.751408
  H     -12.580080     -9.038634     12.107253
  H     -12.669632     -6.549006     12.017719
  H     -11.105603     -5.297623     10.567251
  H      -8.945393     -4.638444     10.332278
  H      -7.337949     -3.406855      8.917667
  H       0.308335     -5.248870      6.072118
  H       0.063913     -5.072488      7.826302
  H      -0.404217     -6.578196      7.022296
  H      -1.595732     -3.788681      6.565854
  H      -2.413462     -4.300149      8.627605
  H      -3.720231     -4.733747      7.539447
  H      -1.847187     -6.646176      9.041742
  H      -3.002273     -7.211360      7.835401
  H      -2.940950     -5.070353     10.954339
  H      -4.777762     -5.060700     12.596604
  H      -7.661890     -8.486338     12.219651
  H      -9.538026     -8.427294     13.828420
  H     -10.109070     -6.309266     15.014531
  H      -8.781133     -4.247700     14.561069
  H      -6.914547     -4.302485     12.935030
  H      -7.004433     -7.800764     10.131935
  H      -5.163453     -7.809279      8.484692
  N      -2.868487     -2.449930      4.764053
  N      -2.720051     -1.225604      5.228948
  H      -3.064385     -0.481581      4.617434
  H      -2.951067     -1.099446      6.216741
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672018794641
  N      -2.004481     -3.799181      2.372898
  C      -1.944847     -4.873824      1.381101
  C      -2.216958     -6.200369      2.061979
  N      -3.353357     -6.042509      3.002381
  C      -4.658275     -5.955368      2.304416
  C      -5.647379     -5.224149      3.190186
  N      -5.009033     -4.039459      3.772971
  Mo     -3.051246     -4.040315      4.033461
  N      -2.336417     -5.295904      5.369632
  C      -2.273091     -6.731520      5.080574
  C      -3.345571     -7.077945      4.066455
  H      -2.442785     -7.325077      5.990596
  H      -1.271132     -7.011428      4.707169
  H      -4.329139     -7.055630      4.554640
  H      -3.195060     -8.079137      3.628093
  H      -6.518668     -4.937467      2.580681
  H      -6.032963     -5.891078      3.984209
  H      -4.499535     -5.377505      1.384348
  H      -5.020850     -6.959267      2.024607
  H      -0.950622     -4.922196      0.909683
  H      -2.670650     -4.690443      0.566362
  H      -1.339022     -6.490321      2.654931
  H      -2.419239     -7.001605      1.331765
  C      -0.437785     -2.442533      0.954196
  C      -1.675626     -2.447013      1.852694
  C      -2.904761     -1.828411      1.166919
  C      -2.765854     -0.339013      0.819753
  C      -4.080162      0.218970      0.339399
  C      -5.024559      0.717470      1.246812
  C      -6.277105      1.152853      0.820096
  C      -6.636062      1.103826     -0.538126
  C      -7.970417      1.552004     -0.992555
  C      -8.133403      2.196883     -2.231352
  C      -9.392565      2.615842     -2.659750
  C     -10.516714      2.398522     -1.859192
  C     -10.370064      1.759155     -0.625640
  C      -9.110760      1.341012     -0.197213
  C      -5.683789      0.612901     -1.448467
  C      -4.431055      0.181326     -1.016821
  C      -6.694791     -2.338718      3.050386
  C      -5.968364     -3.004833      4.223936
  C      -6.973909     -3.562186      5.245376
  C      -6.314604     -4.160531      6.494193
  C      -7.279872     -4.902665      7.380313
  C      -7.764998     -6.162280      7.000798
  C      -8.666781     -6.857590      7.800467
  C      -9.128747     -6.313023      9.012092
  C     -10.072568     -7.057567      9.874308
  C     -10.015198     -8.460354      9.956243
  C     -10.899648     -9.167514     10.769599
  C     -11.861967     -8.486781     11.519125
  C     -11.929723     -7.093533     11.448068
  C     -11.044541     -6.386765     10.635929
  C      -8.646548     -5.048824      9.387989
  C      -7.736120     -4.360933      8.587699
  C      -0.383058     -5.477759      6.916725
  C      -1.764413     -4.865601      6.674556
  C      -2.742072     -5.049118      7.857547
  C      -2.799151     -6.414185      8.565067
  C      -3.902039     -6.453001      9.593768
  C      -3.829761     -5.677992     10.760846
  C      -4.870719     -5.673106     11.685770
  C      -6.024264     -6.451816     11.483902
  C      -7.142004     -6.428146     12.451909
  C      -7.903238     -7.580137     12.712039
  C      -8.955705     -7.551441     13.625341
  C      -9.275691     -6.368118     14.294424
  C      -8.532856     -5.212288     14.041247
  C      -7.476787     -5.242947     13.130896
  C      -6.085746     -7.241901     10.325423
  C      -5.047016     -7.234086      9.396758
  H       0.403092     -2.964835      1.431636
  H      -0.123595     -1.406354      0.771157
  H      -0.634082     -2.905483     -0.023490
  H      -1.439005     -1.837783      2.738837
  H      -3.767381     -1.953324      1.840559
  H      -3.143536     -2.392422      0.249500
  H      -1.994407     -0.197532      0.048130
  H      -2.430811      0.210871      1.715912
  H      -4.772233      0.771546      2.309787
  H      -6.981168      1.563143      1.546328
  H      -7.258178      2.394988     -2.852701
  H      -9.495739      3.122308     -3.620968
  H     -11.501865      2.726438     -2.194420
  H     -11.243517      1.578301      0.003425
  H      -9.009713      0.820603      0.757215
  H      -5.938970      0.544734     -2.507495
  H      -3.714289     -0.204933     -1.746055
  H      -7.394635     -3.026477      2.554827
  H      -5.986163     -1.960166      2.302188
  H      -7.283577     -1.486702      3.419208
  H      -5.362410     -2.237952      4.727935
  H      -7.607890     -4.320866      4.758625
  H      -7.653402     -2.747534      5.541540
  H      -5.823418     -3.358411      7.068180
  H      -5.515325     -4.849296      6.172698
  H      -7.430241     -6.607018      6.059170
  H      -9.034705     -7.832261      7.475545
  H      -9.249021     -9.001595      9.397828
  H     -10.831144    -10.255451     10.826283
  H     -12.555806     -9.039368     12.154728
  H     -12.677714     -6.552332     12.030282
  H     -11.120415     -5.300008     10.573158
  H      -8.957371     -4.619291     10.341468
  H      -7.353168     -3.393075      8.921501
  H       0.299732     -5.235841      6.090404
  H       0.040522     -5.063731      7.843156
  H      -0.416786     -6.569228      7.032475
  H      -1.616191     -3.782254      6.574230
  H      -2.475443     -4.291594      8.613295
  H      -3.751877     -4.785419      7.510881
  H      -1.829449     -6.622454      9.044969
  H      -2.972540     -7.227641      7.844938
  H      -2.936932     -5.078555     10.957496
  H      -4.777835     -5.078233     12.596210
  H      -7.653531     -8.514421     12.206669
  H      -9.530302     -8.459222     13.814440
  H     -10.104872     -6.344454     15.003299
  H      -8.781201     -4.279429     14.550916
  H      -6.912284     -4.330976     12.927292
  H      -6.976664     -7.840797     10.132444
  H      -5.134356     -7.839090      8.490481
  N      -2.879733     -2.450949      4.778698
  N      -2.731441     -1.241122      5.279514
  H      -3.097911     -0.478595      4.704367
  H      -2.930276     -1.150823      6.278800
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672070458863
  N      -2.022235     -3.794005      2.380665
  C      -1.960202     -4.867393      1.387512
  C      -2.233027     -6.195169      2.065915
  N      -3.371292     -6.039695      3.004158
  C      -4.675119     -5.952644      2.304019
  C      -5.666087     -5.223563      3.189544
  N      -5.028640     -4.039317      3.773946
  Mo     -3.071931     -4.038653      4.039104
  N      -2.359437     -5.295749      5.375700
  C      -2.294197     -6.730460      5.083038
  C      -3.365783     -7.075579      4.067696
  H      -2.463062     -7.326473      5.990972
  H      -1.291695     -7.008223      4.709313
  H      -4.349259     -7.052087      4.555384
  H      -3.216299     -8.077045      3.629707
  H      -6.536921     -4.936846      2.579130
  H      -6.051533     -5.891300      3.982791
  H      -4.515862     -5.373534      1.384826
  H      -5.036125     -6.956658      2.022614
  H      -0.964964     -4.915081      0.918274
  H      -2.683875     -4.683543      0.570945
  H      -1.355882     -6.485535      2.659887
  H      -2.433313     -6.995402      1.333982
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  C      -2.911432     -1.822641      1.171423
  C      -2.769796     -0.332822      0.826699
  C      -4.079375      0.224808      0.333494
  C      -5.033961      0.721101      1.231739
  C      -6.280776      1.160044      0.792011
  C      -6.623460      1.117198     -0.570745
  C      -7.949838      1.573108     -1.040741
  C      -8.093290      2.223254     -2.279213
  C      -9.344584      2.649871     -2.722789
  C     -10.480310      2.435178     -1.938056
  C     -10.353136      1.790775     -0.704920
  C      -9.101621      1.365018     -0.261280
  C      -5.661661      0.626975     -1.471258
  C      -4.414829      0.191653     -1.026555
  C      -6.711409     -2.335014      3.054847
  C      -5.986566     -3.004740      4.227032
  C      -6.989944     -3.564539      5.249127
  C      -6.325538     -4.165245      6.494326
  C      -7.284715     -4.913832      7.382171
  C      -7.778893     -6.167811      6.994123
  C      -8.676131     -6.867879      7.795171
  C      -9.122650     -6.334698      9.017547
  C     -10.062273     -7.083182      9.880312
  C     -10.011786     -8.486991      9.947318
  C     -10.891495     -9.197557     10.762833
  C     -11.841695     -8.519097     11.529582
  C     -11.902685     -7.124782     11.473310
  C     -11.022573     -6.414787     10.658667
  C      -8.630818     -5.077119      9.402235
  C      -7.726143     -4.384099      8.600035
  C      -0.391739     -5.474290      6.904667
  C      -1.776794     -4.865596      6.676159
  C      -2.741395     -5.049793      7.870093
  C      -2.807737     -6.420091      8.567653
  C      -3.904757     -6.457891      9.603516
  C      -3.824710     -5.683481     10.770436
  C      -4.859439     -5.678729     11.702349
  C      -6.014504     -6.457044     11.508483
  C      -7.125350     -6.433663     12.484372
  C      -7.882057     -7.587084     12.752473
  C      -8.929335     -7.558645     13.671778
  C      -9.248837     -6.373867     14.338762
  C      -8.510051     -5.217053     14.078449
  C      -7.458804     -5.247616     13.162447
  C      -6.084638     -7.246029     10.349488
  C      -5.051750     -7.238487      9.413824
  H       0.393527     -2.962259      1.458722
  H      -0.124602     -1.400122      0.799491
  H      -0.631196     -2.895120     -0.005049
  H      -1.457635     -1.834302      2.753649
  H      -3.779056     -1.948543      1.838746
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  H      -2.443331      0.216967      1.725971
  H      -4.793313      0.772562      2.297578
  H      -6.992517      1.569330      1.511296
  H      -7.208971      2.419258     -2.888293
  H      -9.432483      3.160417     -3.683374
  H     -11.459288      2.769183     -2.285172
  H     -11.235764      1.611967     -0.088189
  H      -9.016027      0.840850      0.692597
  H      -5.904336      0.563811     -2.533517
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  H      -6.001194     -1.954997      2.308476
  H      -7.300213     -1.483631      3.425175
  H      -5.379751     -2.239999      4.733023
  H      -7.625638     -4.321911      4.762542
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  H      -5.835833     -3.363273      7.069852
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  H      -7.455884     -6.603214      6.043964
  H      -9.053302     -7.836782      7.463053
  H      -9.254841     -9.026114      9.374511
  H     -10.828548    -10.286378     10.807583
  H     -12.531408     -9.074127     12.167431
  H     -12.641186     -6.585542     12.069110
  H     -11.092550     -5.326994     10.607839
  H      -8.931888     -4.655935     10.362497
  H      -7.337025     -3.420833      8.939432
  H       0.282632     -5.229160      6.072307
  H       0.039478     -5.061221      7.827974
  H      -0.421621     -6.566125      7.018224
  H      -1.632789     -3.781834      6.575186
  H      -2.455374     -4.302558      8.629127
  H      -3.751675     -4.768390      7.538969
  H      -1.836762     -6.641598      9.039053
  H      -2.994372     -7.226080      7.843103
  H      -2.930446     -5.084568     10.962048
  H      -4.759759     -5.084528     12.612532
  H      -7.632446     -8.522432     12.249007
  H      -9.500260     -8.467567     13.866910
  H     -10.073978     -6.350091     15.052322
  H      -8.757488     -4.283471     14.587259
  H      -6.897861     -4.334632     12.953165
  H      -6.977608     -7.844195     10.162200
  H      -5.145588     -7.842683      8.507617
  N      -2.901872     -2.446963      4.778949
  N      -2.756866     -1.229721      5.262824
  H      -3.122453     -0.476706      4.674944
  H      -2.963389     -1.125384      6.258977
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672086251252
  N      -2.035741     -3.784729      2.388348
  C      -1.974817     -4.852889      1.389417
  C      -2.245774     -6.184761      2.060709
  N      -3.382587     -6.035475      3.001737
  C      -4.688068     -5.946391      2.304409
  C      -5.678007     -5.221990      3.195169
  N      -5.039748     -4.039122      3.781229
  Mo     -3.083285     -4.039366      4.046620
  N      -2.370550     -5.302779      5.377300
  C      -2.301725     -6.735354      5.075397
  C      -3.373993     -7.076956      4.059572
  H      -2.467231     -7.337499      5.979555
  H      -1.299031     -7.008211      4.698328
  H      -4.356823     -7.057797      4.548916
  H      -3.223585     -8.075873      3.616246
  H      -6.550729     -4.934347      2.587680
  H      -6.060408     -5.892614      3.987378
  H      -4.531093     -5.362696      1.387737
  H      -5.048885     -6.949310      2.018851
  H      -0.980344     -4.897518      0.918219
  H      -2.699660     -4.665074      0.574804
  H      -1.367201     -6.478267      2.651158
  H      -2.447024     -6.980804      1.324475
  C      -0.450002     -2.419511      0.997418
  C      -1.700146     -2.431065      1.879396
  C      -2.922506     -1.812011      1.181872
  C      -2.783361     -0.320719      0.843255
  C      -4.088537      0.233429      0.334997
  C      -5.057123      0.723494      1.221710
  C      -6.298034      1.163014      0.765946
  C      -6.620375      1.127299     -0.601994
  C      -7.938370      1.588116     -1.090413
  C      -8.060602      2.243583     -2.328386
  C      -9.303560      2.675339     -2.789991
  C     -10.452096      2.460771     -2.024115
  C     -10.346039      1.811430     -0.791600
  C      -9.102813      1.380472     -0.329936
  C      -5.645187      0.641581     -1.490511
  C      -4.404449      0.205600     -1.029816
  C      -6.720878     -2.332407      3.065151
  C      -5.996065     -3.004161      4.235834
  C      -6.997649     -3.564664      5.259329
  C      -6.329603     -4.166741      6.502087
  C      -7.284878     -4.917513      7.392305
  C      -7.782016     -6.169793      7.002031
  C      -8.676031     -6.872128      7.804601
  C      -9.115517     -6.343625      9.031635
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  C     -10.003708     -8.498512      9.957144
  C     -10.880162     -9.210948     10.774526
  C     -11.824047     -8.533851     11.550022
  C     -11.882162     -7.139129     11.500564
  C     -11.005854     -6.427349     10.683574
  C      -8.620416     -5.088114      9.418824
  C      -7.719884     -4.392194      8.614370
  C      -0.396698     -5.486861      6.898692
  C      -1.782808     -4.878013      6.677294
  C      -2.743177     -5.065625      7.874309
  C      -2.811483     -6.438077      8.567622
  C      -3.903349     -6.474326      9.609185
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  C      -6.081645     -7.258779     10.363674
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  H       0.382708     -2.949123      1.481492
  H      -0.130864     -1.382249      0.829568
  H      -0.633448     -2.871699      0.012154
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  H      -3.793578     -1.942898      1.844072
  H      -3.148133     -2.371806      0.258615
  H      -1.996078     -0.173677      0.088937
  H      -2.469665      0.227870      1.747748
  H      -4.831650      0.771433      2.291055
  H      -7.020539      1.568275      1.476746
  H      -7.166276      2.439526     -2.922723
  H      -9.374907      3.189938     -3.749778
  H     -11.424593      2.798743     -2.385324
  H     -11.238755      1.632762     -0.189515
  H      -9.033996      0.852839      0.623371
  H      -5.872113      0.583697     -2.556525
  H      -3.668628     -0.174251     -1.743365
  H      -7.420484     -3.017225      2.565085
  H      -6.010294     -1.951654      2.319164
  H      -7.309391     -1.481485      3.437026
  H      -5.388221     -2.240483      4.742212
  H      -7.635164     -4.321051      4.773391
  H      -7.675385     -2.750921      5.561938
  H      -5.839360     -3.364951      7.077413
  H      -5.528304     -4.850019      6.173083
  H      -7.463923     -6.601776      6.048617
  H      -9.055915     -7.839266      7.470336
  H      -9.251190     -9.036357      9.377399
  H     -10.819449    -10.300119     10.813854
  H     -12.511000     -9.090103     12.189711
  H     -12.615404     -6.601133     12.103865
  H     -11.073456     -5.339172     10.638132
  H      -8.916547     -4.670570     10.382206
  H      -7.329320     -3.430005      8.955197
  H       0.274316     -5.239051      6.064423
  H       0.037982     -5.077115      7.821775
  H      -0.426227     -6.579034      7.008492
  H      -1.639875     -3.793821      6.580286
  H      -2.452130     -4.322220      8.635190
  H      -3.753759     -4.779657      7.548536
  H      -1.838848     -6.665890      9.032501
  H      -3.006894     -7.240565      7.841759
  H      -2.921630     -5.102306     10.964120
  H      -4.744692     -5.098760     12.621106
  H      -7.626610     -8.530847     12.269267
  H      -9.490874     -8.470190     13.890687
  H     -10.058026     -6.349823     15.074376
  H      -8.738368     -4.286470     14.603911
  H      -6.882405     -4.343261     12.965893
  H      -6.976546     -7.854978     10.179514
  H      -5.150817     -7.856891      8.518106
  N      -2.913239     -2.448879      4.788949
  N      -2.769634     -1.229079      5.266897
  H      -3.138200     -0.479768      4.676140
  H      -2.975883     -1.121046      6.262574
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672097413106
  N      -2.054105     -3.773028      2.397108
  C      -1.991425     -4.838367      1.395370
  C      -2.262904     -6.172618      2.061938
  N      -3.399152     -6.026164      3.004012
  C      -4.705037     -5.933199      2.307828
  C      -5.693899     -5.211407      3.202006
  N      -5.053553     -4.031972      3.792430
  Mo     -3.097304     -4.034703      4.056659
  N      -2.385062     -5.304230      5.381794
  C      -2.317637     -6.735701      5.074408
  C      -3.390844     -7.071907      4.057747
  H      -2.483685     -7.341293      5.976310
  H      -1.315300     -7.008151      4.696137
  H      -4.373206     -7.053270      4.548109
  H      -3.242192     -8.069327      3.610496
  H      -6.566479     -4.920284      2.596009
  H      -6.076983     -5.884704      3.991647
  H      -4.548053     -5.345870      1.393494
  H      -5.067057     -6.934553      2.018331
  H      -0.996201     -4.881158      0.925526
  H      -2.715014     -4.648451      0.580156
  H      -1.384400     -6.469334      2.650845
  H      -2.465238     -6.965513      1.322603
  C      -0.463099     -2.403549      1.017289
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  C      -2.938266     -1.801015      1.187851
  C      -2.799816     -0.308990      0.852382
  C      -4.098433      0.242722      0.325236
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  C      -6.312511      1.177259      0.721020
  C      -6.613731      1.141218     -0.651729
  C      -7.921023      1.608753     -1.162040
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  C     -10.413157      2.496738     -2.138918
  C     -10.331277      1.852109     -0.902122
  C      -9.098835      1.413608     -0.419097
  C      -5.626599      0.650434     -1.524258
  C      -4.394062      0.212416     -1.044117
  C      -6.734272     -2.318920      3.088164
  C      -6.007001     -2.997500      4.253094
  C      -7.005245     -3.561776      5.277897
  C      -6.331618     -4.173247      6.512992
  C      -7.283658     -4.925405      7.405143
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  C      -9.107392     -6.354455      9.049350
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  C      -9.995586     -8.511902      9.969659
  C     -10.867585     -9.226008     10.790436
  C     -11.802423     -8.550065     11.577727
  C     -11.856254     -7.154915     11.536530
  C     -10.984663     -6.441452     10.715996
  C      -8.604644     -5.103059      9.440431
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  C      -6.077001     -7.279726     10.379011
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  H       0.366574     -2.934802      1.504804
  H      -0.142784     -1.365844      0.854663
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  H      -1.502019     -1.813281      2.785523
  H      -3.813435     -1.934994      1.844104
  H      -3.156376     -2.359468      0.261994
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  H      -2.499887      0.239927      1.761326
  H      -4.870124      0.785301      2.268861
  H      -7.044579      1.585313      1.420329
  H      -7.114027      2.446708     -2.985563
  H      -9.303372      3.210124     -3.850441
  H     -11.377257      2.840544     -2.516740
  H     -11.234611      1.682946     -0.313268
  H      -9.049701      0.890025      0.537639
  H      -5.837472      0.591126     -2.593451
  H      -3.648408     -0.170204     -1.745898
  H      -7.434733     -3.000777      2.585285
  H      -6.025007     -1.934034      2.342914
  H      -7.322218     -1.470434      3.466407
  H      -5.396842     -2.236897      4.761267
  H      -7.647729     -4.313059      4.790524
  H      -7.678593     -2.747707      5.589294
  H      -5.834904     -3.376281      7.089541
  H      -5.534752     -4.857329      6.175018
  H      -7.478635     -6.601005      6.052933
  H      -9.065038     -7.840874      7.478606
  H      -9.249814     -9.048785      9.380385
  H     -10.810296    -10.315585     10.823115
  H     -12.485700     -9.107586     12.220254
  H     -12.582474     -6.617981     12.149184
  H     -11.048804     -5.352833     10.677114
  H      -8.891699     -4.690401     10.408647
  H      -7.311257     -3.446699      8.976579
  H       0.261240     -5.242310      6.061215
  H       0.030360     -5.085471      7.820022
  H      -0.436260     -6.584960      7.003644
  H      -1.653256     -3.799009      6.589057
  H      -2.456478     -4.338405      8.645006
  H      -3.762493     -4.788769      7.560273
  H      -1.842318     -6.686548      9.023241
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  H      -7.611447     -8.555613     12.293299
  H      -9.469301     -8.494962     13.921972
  H     -10.031983     -6.374624     15.107877
  H      -8.714368     -4.311135     14.632104
  H      -6.864895     -4.367856     12.986755
  H      -6.973043     -7.875122     10.198296
  H      -5.156865     -7.872588      8.526370
  N      -2.926156     -2.445898      4.802864
  N      -2.784445     -1.226108      5.281667
  H      -3.154155     -0.476467      4.691961
  H      -2.989877     -1.119469      6.277722
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672104565002
  N      -2.058578     -3.763243      2.401385
  C      -1.994924     -4.826050      1.396997
  C      -2.267116     -6.162148      2.059532
  N      -3.403031     -6.017659      3.002286
  C      -4.709083     -5.921581      2.306913
  C      -5.696828     -5.201156      3.203529
  N      -5.054941     -4.024192      3.797121
  Mo     -3.098769     -4.030260      4.061693
  N      -2.388441     -5.305394      5.382439
  C      -2.321356     -6.735690      5.069714
  C      -3.395070     -7.067408      4.052130
  H      -2.487822     -7.344668      5.969292
  H      -1.319142     -7.007134      4.690454
  H      -4.377308     -7.049864      4.542897
  H      -3.247393     -8.063237      3.601017
  H      -6.569188     -4.907317      2.598564
  H      -6.080556     -5.876251      3.991373
  H      -4.551941     -5.331804      1.394180
  H      -5.072124     -6.921766      2.014778
  H      -0.999213     -4.867422      0.928023
  H      -2.717745     -4.633941      0.581641
  H      -1.388852     -6.461421      2.647471
  H      -2.470361     -6.952535      1.317790
  C      -0.466266     -2.389749      1.027792
  C      -1.724454     -2.407429      1.898230
  C      -2.943594     -1.791956      1.191254
  C      -2.807693     -0.299110      0.858490
  C      -4.103659      0.249536      0.321740
  C      -5.090848      0.744519      1.184726
  C      -6.320749      1.184134      0.699763
  C      -6.613036      1.143458     -0.674734
  C      -7.917177      1.608772     -1.195020
  C      -8.007717      2.253136     -2.441694
  C      -9.236674      2.690805     -2.934065
  C     -10.403119      2.493928     -2.190871
  C     -10.328622      1.856350     -0.950007
  C      -9.099373      1.419330     -0.457622
  C      -5.620074      0.649660     -1.539070
  C      -4.390487      0.213991     -1.049464
  C      -6.736825     -2.308990      3.099167
  C      -6.007361     -2.990287      4.261151
  C      -7.004200     -3.556089      5.286696
  C      -6.328430     -4.172022      6.518362
  C      -7.279634     -4.922862      7.412311
  C      -7.789385     -6.168565      7.017652
  C      -8.680041     -6.870867      7.823914
  C      -9.102428     -6.349218      9.059815
  C     -10.034061     -7.100504      9.929425
  C      -9.996461     -8.505582      9.977669
  C     -10.868705     -9.218134     10.799564
  C     -11.797512     -8.540258     11.592336
  C     -11.845052     -7.144790     11.555376
  C     -10.973436     -6.432870     10.733507
  C      -8.594085     -5.100322      9.451825
  C      -7.697797     -4.403935      8.642767
  C      -0.413216     -5.500076      6.900323
  C      -1.799725     -4.890342      6.685091
  C      -2.759071     -5.089028      7.881533
  C      -2.825057     -6.467984      8.561562
  C      -3.906604     -6.510537      9.613673
  C      -3.808518     -5.744426     10.784793
  C      -4.831832     -5.741170     11.729317
  C      -5.992464     -6.513579     11.544643
  C      -7.093612     -6.488731     12.531679
  C      -7.851554     -7.640137     12.805080
  C      -8.891064     -7.609179     13.733026
  C      -9.201492     -6.424009     14.403552
  C      -8.461123     -5.269347     14.138423
  C      -7.417520     -5.302268     13.213675
  C      -6.079075     -7.296549     10.382839
  C      -5.058139     -7.286585      9.434191
  H       0.361792     -2.921802      1.517176
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  H      -0.639939     -2.837213      0.038589
  H      -1.512245     -1.802548      2.792915
  H      -3.820341     -1.929051      1.844727
  H      -3.157549     -2.349173      0.263718
  H      -2.005327     -0.146359      0.121277
  H      -2.516292      0.249805      1.770211
  H      -4.888211      0.798173      2.258312
  H      -7.057453      1.593861      1.393199
  H      -7.099468      2.436259     -3.018776
  H      -9.282885      3.196504     -3.900101
  H     -11.364769      2.836556     -2.575927
  H     -11.235283      1.691545     -0.365039
  H      -9.056750      0.901521      0.502577
  H      -5.824202      0.585803     -2.609288
  H      -3.640321     -0.170955     -1.745135
  H      -7.437549     -2.989948      2.595467
  H      -6.029053     -1.921668      2.353786
  H      -7.324955     -1.462240      3.481006
  H      -5.396293     -2.230712      4.769775
  H      -7.649155     -4.304693      4.798535
  H      -7.674938     -2.741367      5.602010
  H      -5.827233     -3.377481      7.094385
  H      -5.534693     -4.857610      6.176041
  H      -7.484099     -6.595355      6.057763
  H      -9.070177     -7.832501      7.485717
  H      -9.255470     -9.044265      9.384008
  H     -10.816319    -10.308051     10.828880
  H     -12.480825     -9.096615     12.235845
  H     -12.566397     -6.606358     12.172462
  H     -11.032868     -5.343883     10.697948
  H      -8.875965     -4.688787     10.422039
  H      -7.297383     -3.446854      8.986583
  H       0.256194     -5.247724      6.066149
  H       0.023019     -5.096153      7.825198
  H      -0.443375     -6.592902      7.003447
  H      -1.658887     -3.805062      6.597444
  H      -2.467457     -4.352466      8.648814
  H      -3.770577     -4.801230      7.559835
  H      -1.848619     -6.703831      9.014317
  H      -3.031355     -7.262491      7.829779
  H      -2.910120     -5.149324     10.968786
  H      -4.718991     -5.152317     12.641475
  H      -7.609593     -8.575721     12.298274
  H      -9.463292     -8.516538     13.931818
  H     -10.020227     -6.398574     15.124386
  H      -8.701329     -4.335473     14.650062
  H      -6.856242     -4.390532     12.999784
  H      -6.976274     -7.890523     10.203446
  H      -5.165576     -7.884728      8.525428
  N      -2.926575     -2.443411      4.812206
  N      -2.784934     -1.224534      5.293391
  H      -3.154558     -0.473514      4.705391
  H      -2.989206     -1.119865      6.289911
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672110741894
  N      -2.056320     -3.755849      2.403190
  C      -1.991228     -4.817914      1.398063
  C      -2.264511     -6.154540      2.058917
  N      -3.400744     -6.010327      3.001326
  C      -4.706371     -5.912205      2.305571
  C      -5.693404     -5.191047      3.202416
  N      -5.050385     -4.015463      3.797508
  Mo     -3.094433     -4.025051      4.064081
  N      -2.387506     -5.303813      5.383180
  C      -2.320730     -6.733511      5.067836
  C      -3.394070     -7.062421      4.049018
  H      -2.488441     -7.344168      5.966126
  H      -1.318340     -7.004713      4.689013
  H      -4.376558     -7.045226      4.539330
  H      -3.247018     -8.057334      3.595648
  H      -6.565046     -4.895470      2.597350
  H      -6.078401     -5.866343      3.989528
  H      -4.548333     -5.322164      1.393159
  H      -5.070329     -6.911862      2.012888
  H      -0.994785     -4.858734      0.930598
  H      -2.712928     -4.625083      0.581908
  H      -1.386901     -6.455258      2.647035
  H      -2.468133     -6.943784      1.316070
  C      -0.464491     -2.380652      1.031293
  C      -1.724084     -2.399525      1.899481
  C      -2.943301     -1.786405      1.190792
  C      -2.809642     -0.293125      0.858924
  C      -4.105051      0.253061      0.318228
  C      -5.092958      0.752524      1.177635
  C      -6.322796      1.188581      0.689299
  C      -6.614383      1.139637     -0.685020
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  C      -8.011805      2.235238     -2.458996
  C      -9.241709      2.667798     -2.953523
  C     -10.407489      2.474281     -2.208354
  C     -10.331138      1.845138     -0.963332
  C      -9.100946      1.413278     -0.468803
  C      -5.620315      0.641943     -1.545958
  C      -4.390832      0.209806     -1.053081
  C      -6.732593     -2.298932      3.102107
  C      -6.002247     -2.981552      4.262923
  C      -6.999108     -3.547466      5.288492
  C      -6.322959     -4.166642      6.518146
  C      -7.274726     -4.914863      7.413517
  C      -7.791190     -6.157490      7.018221
  C      -8.682475     -6.857177      7.826092
  C      -9.098625     -6.335844      9.064202
  C     -10.031610     -7.084199      9.934847
  C     -10.002548     -8.489610      9.978703
  C     -10.876984     -9.199248     10.800780
  C     -11.799503     -8.518114     11.598165
  C     -11.838446     -7.122296     11.565677
  C     -10.964560     -6.413252     10.743673
  C      -8.583112     -5.090133      9.457055
  C      -7.686321     -4.396320      8.646392
  C      -0.418491     -5.502361      6.908042
  C      -1.804366     -4.892402      6.689471
  C      -2.768394     -5.095984      7.881494
  C      -2.836503     -6.477868      8.555059
  C      -3.916083     -6.523127      9.609102
  C      -3.814177     -5.761899     10.783044
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  C      -5.996661     -6.532180     11.545620
  C      -7.094751     -6.510986     12.536048
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  C      -9.195048     -6.453998     14.416703
  C      -8.455420     -5.298379     14.153710
  C      -7.415612     -5.327496     13.224578
  C      -6.087224     -7.310254     10.380858
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  H       0.362778     -2.912283      1.522408
  H      -0.144088     -1.342365      0.872743
  H      -0.635774     -2.828205      0.041753
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  H      -3.820349     -1.925384      1.843371
  H      -3.155259     -2.343262      0.262616
  H      -2.004939     -0.138333      0.124609
  H      -2.522645      0.256204      1.771817
  H      -4.891167      0.811994      2.251013
  H      -7.060031      1.601565      1.380218
  H      -7.104399      2.416238     -3.038094
  H      -9.289112      3.166853     -3.922956
  H     -11.369894      2.812873     -2.595077
  H     -11.237077      1.682899     -0.376526
  H      -9.057598      0.902022      0.494879
  H      -5.823809      0.571487     -2.615885
  H      -3.640105     -0.178711     -1.746143
  H      -7.433208     -2.979476      2.597751
  H      -6.025597     -1.910168      2.356849
  H      -7.321143     -1.453289      3.485756
  H      -5.390692     -2.222466      4.771690
  H      -7.645960     -4.293884      4.799595
  H      -7.667700     -2.731760      5.605878
  H      -5.817452     -3.374194      7.093321
  H      -5.532210     -4.854476      6.173520
  H      -7.490672     -6.583993      6.056713
  H      -9.078286     -7.816159      7.487070
  H      -9.266815     -9.031291      9.381228
  H     -10.831336    -10.289550     10.826567
  H     -12.484488     -9.072339     12.241755
  H     -12.554835     -6.581248     12.186268
  H     -11.017697     -5.323848     10.711434
  H      -8.859501     -4.679138     10.429090
  H      -7.280235     -3.441731      8.990471
  H       0.253871     -5.247496      6.077009
  H       0.014321     -5.100794      7.835574
  H      -0.448846     -6.595491      7.007984
  H      -1.663807     -3.806726      6.605992
  H      -2.479600     -4.362574      8.652850
  H      -3.778812     -4.807304      7.557345
  H      -1.859902     -6.718009      9.005242
  H      -3.045801     -7.268376      7.819686
  H      -2.914579     -5.168595     10.966983
  H      -4.719155     -5.176754     12.644736
  H      -7.612440     -8.596638     12.295013
  H      -9.459564     -8.544174     13.936479
  H     -10.010808     -6.431620     15.141010
  H      -8.693158     -4.366763     14.670639
  H      -6.854409     -4.415150     13.013081
  H      -6.985324     -7.903023     10.201887
  H      -5.179113     -7.891806      8.518660
  N      -2.921460     -2.439271      4.817095
  N      -2.780235     -1.221021      5.299592
  H      -3.147765     -0.468867      4.711807
  H      -2.984054     -1.116690      6.296242
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672113528062
  N      -2.054705     -3.753299      2.402978
  C      -1.989184     -4.815483      1.397969
  C      -2.262653     -6.151942      2.058958
  N      -3.399147     -6.007520      3.001026
  C      -4.704474     -5.909082      2.304743
  C      -5.691454     -5.187211      3.201047
  N      -5.048367     -4.011578      3.796011
  Mo     -3.092519     -4.022234      4.063908
  N      -2.388091     -5.301662      5.383801
  C      -2.320175     -6.731144      5.067682
  C      -3.393058     -7.059958      4.048429
  H      -2.487604     -7.342400      5.965571
  H      -1.317499     -7.001414      4.688993
  H      -4.375703     -7.042850      4.538394
  H      -3.245915     -8.054704      3.594714
  H      -6.562855     -4.891528      2.595699
  H      -6.076685     -5.862174      3.988341
  H      -4.546002     -5.319638      1.392030
  H      -5.068587     -6.908819      2.012563
  H      -0.992549     -4.856252      0.930938
  H      -2.710642     -4.622771      0.581583
  H      -1.385234     -6.452647      2.647362
  H      -2.466157     -6.941270      1.316155
  C      -0.462691     -2.377977      1.031398
  C      -1.722900     -2.396962      1.898577
  C      -2.941974     -1.784976      1.188923
  C      -2.808787     -0.291658      0.856963
  C      -4.104292      0.253659      0.315540
  C      -5.091118      0.756492      1.174194
  C      -6.321320      1.191201      0.685540
  C      -6.614403      1.137339     -0.688261
  C      -7.920048      1.595183     -1.211235
  C      -8.014376      2.227187     -2.463979
  C      -9.245106      2.657645     -2.958293
  C     -10.409941      2.465663     -2.211229
  C     -10.331745      1.840088     -0.964513
  C      -9.100709      1.410347     -0.470216
  C      -5.621226      0.636722     -1.548513
  C      -4.391393      0.205960     -1.055363
  C      -6.731130     -2.295399      3.101131
  C      -6.000402     -2.977905      4.261874
  C      -6.997137     -3.543793      5.287604
  C      -6.320449     -4.163834      6.516449
  C      -7.271872     -4.910995      7.413106
  C      -7.792106     -6.151885      7.017310
  C      -8.683422     -6.850377      7.826198
  C      -9.095649     -6.329633      9.065858
  C     -10.029602     -7.076333      9.936749
  C     -10.006461     -8.481959      9.976806
  C     -10.882633     -9.190040     10.798351
  C     -11.800921     -8.507129     11.599112
  C     -11.833798     -7.111065     11.570671
  C     -10.958175     -6.403571     10.749164
  C      -8.575970     -5.085904      9.459400
  C      -7.679262     -4.393227      8.647765
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  C      -3.921724     -6.527820      9.607664
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  C      -6.091542     -7.317031     10.381068
  C      -5.074340     -7.302473      9.428473
  H       0.364280     -2.909100      1.523538
  H      -0.142494     -1.339645      0.872718
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  H      -1.514360     -1.790563      2.793126
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  H      -3.153263     -2.341941      0.260669
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  H      -7.107874      2.407001     -3.044875
  H      -9.293857      3.153774     -3.929163
  H     -11.372976      2.802611     -2.597813
  H     -11.236856      1.678976     -0.376121
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  H      -5.825675      0.563008     -2.618053
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  H      -6.024502     -1.905907      2.355941
  H      -7.320204     -1.450253      3.485070
  H      -5.388904     -2.218677      4.770478
  H      -7.644626     -4.289660      4.798725
  H      -7.665235     -2.727957      5.605713
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  H      -5.530883     -4.852555      6.170925
  H      -7.494635     -6.577754      6.054576
  H      -9.082642     -7.807748      7.486636
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  H     -10.841675    -10.280596     10.821043
  H     -12.487248     -9.060191     12.242282
  H     -12.546814     -6.568589     12.193896
  H     -11.006851     -5.313873     10.719922
  H      -8.849320     -4.675450     10.432529
  H      -7.269835     -3.440159      8.992086
  H       0.251744     -5.241227      6.082944
  H       0.008509     -5.098664      7.841256
  H      -0.450237     -6.592574      7.009652
  H      -1.669563     -3.805288      6.610293
  H      -2.487026     -4.366148      8.655099
  H      -3.784179     -4.809762      7.556750
  H      -1.866081     -6.722980      9.002358
  H      -3.052940     -7.270415      7.816303
  H      -2.919535     -5.174013     10.965662
  H      -4.722222     -5.185067     12.645594
  H      -7.612995     -8.606991     12.294715
  H      -9.455972     -8.559586     13.941113
  H     -10.006356     -6.449858     15.150956
  H      -8.692016     -4.382792     14.681202
  H      -6.856937     -4.426333     13.019412
  H      -6.989495     -7.910308     10.202702
  H      -5.185132     -7.896191      8.517265
  N      -2.919582     -2.436661      4.817518
  N      -2.779171     -1.218529      5.300046
  H      -3.145322     -0.466154      4.711774
  H      -2.982750     -1.113709      6.296665
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672117446925
  N      -2.050233     -3.751354      2.402182
  C      -1.983892     -4.814056      1.397717
  C      -2.257226     -6.150089      2.059488
  N      -3.394602     -6.005605      3.000517
  C      -4.699318     -5.907665      2.302865
  C      -5.686984     -5.184674      3.197470
  N      -5.044585     -4.008069      3.791282
  Mo     -3.089075     -4.019292      4.062429
  N      -2.388876     -5.298434      5.384961
  C      -2.317900     -6.727738      5.068427
  C      -3.389297     -7.057863      4.048130
  H      -2.484399     -7.339534      5.966047
  H      -1.314456     -6.995856      4.690259
  H      -4.372491     -7.041316      4.536907
  H      -3.240881     -8.052506      3.594601
  H      -6.558060     -4.889869      2.591222
  H      -6.072403     -5.858693      3.985514
  H      -4.540108     -5.319654      1.389388
  H      -5.063221     -6.907839      2.011908
  H      -0.987014     -4.854740      0.931230
  H      -2.705122     -4.621960      0.581003
  H      -1.380113     -6.449918      2.648804
  H      -2.459627     -6.940077      1.317054
  C      -0.459060     -2.375833      1.029566
  C      -1.719140     -2.395030      1.896824
  C      -2.938689     -1.784304      1.187039
  C      -2.806381     -0.290964      0.854816
  C      -4.102779      0.253086      0.314172
  C      -5.086502      0.761595      1.173071
  C      -6.317917      1.194446      0.685736
  C      -6.615351      1.132792     -0.686784
  C      -7.922533      1.588082     -1.208039
  C      -8.020951      2.215049     -2.462918
  C      -9.253456      2.642717     -2.955263
  C     -10.415993      2.452781     -2.204093
  C     -10.333734      1.831991     -0.955223
  C      -9.100897      1.405065     -0.462912
  C      -5.625110      0.627073     -1.547356
  C      -4.394071      0.198250     -1.055571
  C      -6.727631     -2.293258      3.094287
  C      -5.997089     -2.974350      4.256060
  C      -6.993955     -3.539434      5.282010
  C      -6.316995     -4.159371      6.510675
  C      -7.268009     -4.904880      7.409238
  C      -7.794475     -6.142831      7.012403
  C      -8.685597     -6.839613      7.822970
  C      -9.091341     -6.320133      9.065320
  C     -10.026677     -7.064453      9.936674
  C     -10.012423     -8.470368      9.970816
  C     -10.890953     -9.176286     10.791673
  C     -11.802653     -8.490924     11.597818
  C     -11.826473     -7.094552     11.575664
  C     -10.948503     -6.389221     10.754821
  C      -8.564924     -5.079653      9.460088
  C      -7.668405     -4.388703      8.646880
  C      -0.426320     -5.491785      6.918402
  C      -1.814556     -4.888498      6.695530
  C      -2.782276     -5.100155      7.882925
  C      -2.853062     -6.485053      8.549852
  C      -3.931575     -6.532538      9.605062
  C      -3.828323     -5.772578     10.779656
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  C      -6.006752     -6.549013     11.547333
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  C      -8.884011     -7.667978     13.751499
  C      -9.189927     -6.489414     14.435678
  C      -8.455220     -5.330725     14.172577
  C      -7.420906     -5.353404     13.237118
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  C      -5.083505     -7.308570      9.427112
  H       0.368435     -2.905792      1.522073
  H      -0.139809     -1.337314      0.870128
  H      -0.628904     -2.824476      0.040303
  H      -1.510933     -1.787978      2.791054
  H      -3.815512     -1.924150      1.839647
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  H      -2.001090     -0.135043      0.121366
  H      -2.520945      0.259051      1.767799
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  H      -7.116389      2.393072     -3.047399
  H      -9.305353      3.134947     -3.927955
  H     -11.380364      2.787571     -2.589214
  H     -11.236977      1.672407     -0.363556
  H      -9.053101      0.900112      0.503879
  H      -5.832705      0.548210     -2.615941
  H      -3.646273     -0.196508     -1.748289
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  H      -6.021092     -1.903894      2.348941
  H      -7.317162     -1.447932      3.477158
  H      -5.385974     -2.214380      4.763989
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  H      -7.662045     -2.723570      5.600055
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  H      -5.528601     -4.849392      6.165058
  H      -7.502264     -6.567295      6.047441
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  H      -9.285431     -9.015918      9.366240
  H     -10.856965    -10.267172     10.809567
  H     -12.490873     -9.042288     12.240420
  H     -12.534232     -6.550136     12.203160
  H     -10.990472     -5.299135     10.730322
  H      -8.833363     -4.670418     10.435100
  H      -7.253337     -3.438286      8.991730
  H       0.249122     -5.228060      6.092607
  H      -0.000638     -5.092981      7.850455
  H      -0.450643     -6.585639      7.011851
  H      -1.679213     -3.801843      6.615840
  H      -2.496195     -4.370427      8.658782
  H      -3.791602     -4.810234      7.556860
  H      -1.876711     -6.730085      8.998059
  H      -3.065279     -7.271462      7.810903
  H      -2.929321     -5.177949     10.962212
  H      -4.729259     -5.192636     12.644978
  H      -7.615256     -8.619060     12.295057
  H      -9.451925     -8.578391     13.948789
  H     -10.001360     -6.472015     15.164964
  H      -8.692395     -4.401792     14.694583
  H      -6.862847     -4.438938     13.026465
  H      -6.996766     -7.919420     10.204009
  H      -5.194877     -7.901821      8.515673
  N      -2.917172     -2.433356      4.815758
  N      -2.779604     -1.214529      5.296419
  H      -3.143456     -0.463007      4.705769
  H      -2.983541     -1.107526      6.292663
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672118556633
  N      -2.047369     -3.751768      2.401489
  C      -1.980692     -4.814722      1.397312
  C      -2.253927     -6.150532      2.059541
  N      -3.392008     -6.006098      2.999767
  C      -4.696277     -5.908969      2.301094
  C      -5.684802     -5.185632      3.194426
  N      -5.043268     -4.008163      3.787407
  Mo     -3.088000     -4.018845      4.060736
  N      -2.390003     -5.297073      5.385331
  C      -2.316823     -6.726341      5.068889
  C      -3.387049     -7.057860      4.047861
  H      -2.482622     -7.338222      5.966524
  H      -1.312832     -6.993018      4.691107
  H      -4.370689     -7.041728      4.535714
  H      -3.237453     -8.052569      3.594878
  H      -6.555706     -4.891747      2.587459
  H      -6.070271     -5.859159      3.982877
  H      -4.536568     -5.321746      1.387210
  H      -5.059774     -6.909481      2.010746
  H      -0.983757     -4.855402      0.930961
  H      -2.701891     -4.622921      0.580503
  H      -1.377003     -6.449634      2.649534
  H      -2.455372     -6.941026      1.317378
  C      -0.456819     -2.375988      1.028143
  C      -1.716414     -2.395421      1.896113
  C      -2.936369     -1.784807      1.186831
  C      -2.804816     -0.291296      0.855123
  C      -4.101965      0.252247      0.315775
  C      -5.083945      0.762877      1.175434
  C      -6.316109      1.195167      0.689419
  C      -6.615975      1.130771     -0.682438
  C      -7.923838      1.585590     -1.202409
  C      -8.023906      2.211235     -2.457768
  C      -9.257116      2.638370     -2.948844
  C     -10.418589      2.449142     -2.195873
  C     -10.334668      1.829605     -0.946478
  C      -9.101132      1.403221     -0.455424
  C      -5.627509      0.622968     -1.543783
  C      -4.395746      0.194723     -1.053313
  C      -6.726662     -2.294689      3.088204
  C      -5.996336     -2.974453      4.250860
  C      -6.993203     -3.539119      5.276969
  C      -6.316130     -4.158093      6.506054
  C      -7.266653     -4.903123      7.405616
  C      -7.795462     -6.140050      7.008554
  C      -8.686204     -6.836266      7.820004
  C      -9.089235     -6.317313      9.063483
  C     -10.024795     -7.060856      9.935297
  C     -10.013621     -8.466866      9.967300
  C     -10.892713     -9.172113     10.788134
  C     -11.801819     -8.485985     11.596510
  C     -11.822440     -7.089526     11.576680
  C     -10.944003     -6.384877     10.755783
  C      -8.560263     -5.078021      9.458556
  C      -7.664103     -4.387631      8.644484
  C      -0.428675     -5.487139      6.920764
  C      -1.818005     -4.886706      6.696753
  C      -2.786169     -5.100424      7.883278
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  C      -7.422994     -5.355194     13.238855
  C      -6.102452     -7.327296     10.382434
  C      -5.087320     -7.310578      9.427593
  H       0.371449     -2.905090      1.520278
  H      -0.138435     -1.337295      0.868027
  H      -0.627059     -2.825102      0.039153
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  H      -3.813049     -1.925232      1.839513
  H      -3.147524     -2.341889      0.258634
  H      -2.000068     -0.134655      0.121242
  H      -2.519058      0.258456      1.768150
  H      -4.876030      0.833689      2.246941
  H      -7.048461      1.617577      1.379836
  H      -7.120111      2.388499     -3.043668
  H      -9.310390      3.129606     -3.921962
  H     -11.383480      2.783532     -2.580043
  H     -11.237121      1.670574     -0.353462
  H      -9.051725      0.899247      0.511797
  H      -5.837022      0.542231     -2.611858
  H      -3.649262     -0.201629     -1.746549
  H      -7.426198     -2.976747      2.584366
  H      -6.020033     -1.905635      2.342750
  H      -7.316489     -1.449073      3.469996
  H      -5.385710     -2.213773      4.758300
  H      -7.640802     -4.285582      4.789035
  H      -7.661834     -2.723489      5.594464
  H      -5.806259     -3.366242      7.078281
  H      -5.527760     -4.848413      6.160885
  H      -7.505524     -6.563919      6.042647
  H      -9.093064     -7.790074      7.479500
  H      -9.288583     -9.013128      9.361037
  H     -10.861150    -10.263103     10.804237
  H     -12.490508     -9.036769     12.239100
  H     -12.528053     -6.544499     12.206042
  H     -10.983600     -5.294664     10.733106
  H      -8.826720     -4.669296     10.434327
  H      -7.246958     -3.438151      8.989389
  H       0.247589     -5.220039      6.096723
  H      -0.005502     -5.089312      7.854382
  H      -0.450414     -6.581240      7.011886
  H      -1.684842     -3.799749      6.617626
  H      -2.500151     -4.371695      8.660099
  H      -3.795332     -4.809874      7.557296
  H      -1.881467     -6.732657      8.996086
  H      -3.071220     -7.271409      7.808982
  H      -2.933870     -5.177374     10.960158
  H      -4.732557     -5.192597     12.644028
  H      -7.617028     -8.621008     12.297279
  H      -9.451882     -8.581008     13.953038
  H     -10.000950     -6.474682     15.169507
  H      -8.693492     -4.403952     14.697427
  H      -6.865603     -4.440494     13.027456
  H      -6.999772     -7.922273     10.205934
  H      -5.198905     -7.904254      8.516445
  N      -2.917428     -2.432459      4.813594
  N      -2.782208     -1.213133      5.293202
  H      -3.145008     -0.462270      4.701115
  H      -2.986740     -1.105085      6.289173
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672119605473
  N      -2.044550     -3.752483      2.401273
  C      -1.977561     -4.815432      1.397133
  C      -2.251036     -6.151177      2.059362
  N      -3.390033     -6.006938      2.998551
  C      -4.693751     -5.910705      2.298668
  C      -5.683354     -5.187255      3.190688
  N      -5.042873     -4.008859      3.782880
  Mo     -3.087939     -4.018907      4.058975
  N      -2.392124     -5.296172      5.385592
  C      -2.316697     -6.725377      5.069127
  C      -3.385472     -7.058297      4.047047
  H      -2.482105     -7.337364      5.966730
  H      -1.312075     -6.990642      4.691981
  H      -4.369722     -7.042805      4.533695
  H      -3.234381     -8.053024      3.594622
  H      -6.554096     -4.894473      2.582934
  H      -6.068897     -5.860385      3.979454
  H      -4.533407     -5.323993      1.384570
  H      -5.056742     -6.911487      2.008583
  H      -0.980525     -4.856150      0.931000
  H      -2.698576     -4.623624      0.580151
  H      -1.374485     -6.449809      2.650167
  H      -2.451413     -6.941962      1.317220
  C      -0.454486     -2.376167      1.027674
  C      -1.713600     -2.396015      1.896376
  C      -2.933846     -1.785175      1.187604
  C      -2.803296     -0.291368      0.856920
  C      -4.101126      0.251632      0.318704
  C      -5.081976      0.763424      1.178962
  C      -6.314726      1.195244      0.693953
  C      -6.616211      1.129210     -0.677459
  C      -7.924506      1.583795     -1.196645
  C      -8.025366      2.208499     -2.452386
  C      -9.258920      2.635461     -2.942787
  C     -10.419765      2.446961     -2.188699
  C     -10.335018      1.828394     -0.938877
  C      -9.101169      1.402193     -0.448467
  C      -5.628963      0.620073     -1.539417
  C      -4.396647      0.192301     -1.049930
  C      -6.726617     -2.296926      3.080592
  C      -5.996587     -2.974977      4.244357
  C      -6.993413     -3.539021      5.270785
  C      -6.316204     -4.156271      6.500656
  C      -7.266074     -4.901129      7.401088
  C      -7.796634     -6.137313      7.003897
  C      -8.686584     -6.833401      7.816271
  C      -9.087122     -6.315138      9.060868
  C     -10.022000     -7.058623      9.933537
  C     -10.011952     -8.464684      9.964365
  C     -10.890471     -9.169934     10.785837
  C     -11.797818     -8.483751     11.596104
  C     -11.817230     -7.087257     11.577526
  C     -10.939456     -6.382620     10.755939
  C      -8.556324     -5.076675      9.456121
  C      -7.660913     -4.386397      8.641081
  C      -0.431962     -5.483241      6.922948
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  C      -3.940247     -6.534805      9.603877
  C      -3.835911     -5.773583     10.777587
  C      -4.852245     -5.777256     11.729458
  C      -6.012201     -6.551693     11.549688
  C      -7.104628     -6.535553     12.546412
  C      -7.857306     -7.690711     12.818840
  C      -8.885647     -7.669712     13.759382
  C      -9.190436     -6.490812     14.443508
  C      -8.456379     -5.332177     14.178451
  C      -7.423707     -5.355221     13.241176
  C      -6.105699     -7.329070     10.384603
  C      -5.091510     -7.312389      9.428711
  H       0.374637     -2.904391      1.519320
  H      -0.137077     -1.337263      0.866905
  H      -0.625166     -2.825757      0.038963
  H      -1.504384     -1.789492      2.790710
  H      -3.810644     -1.926495      1.839968
  H      -3.144566     -2.341918      0.259097
  H      -1.999111     -0.133713      0.122640
  H      -2.517349      0.257867      1.770178
  H      -4.872753      0.835603      2.250139
  H      -7.046396      1.618479      1.384590
  H      -7.121899      2.385025     -3.039007
  H      -9.312972      3.126021     -3.916202
  H     -11.384905      2.781217     -2.572370
  H     -11.237077      1.669985     -0.345097
  H      -9.050678      0.899025      0.519118
  H      -5.839902      0.537968     -2.607101
  H      -3.651076     -0.205136     -1.743537
  H      -7.425828     -2.979779      2.577380
  H      -6.019766     -1.908494      2.334984
  H      -7.316723     -1.450871      3.460995
  H      -5.386569     -2.213377      4.751141
  H      -7.640389     -4.286468      4.783504
  H      -7.662743     -2.723585      5.587296
  H      -5.806916     -3.363546      7.072189
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  H      -7.508764     -6.560610      6.037123
  H      -9.094909     -7.786585      7.475769
  H      -9.288184     -9.011061      9.356692
  H     -10.859806    -10.260965     10.800907
  H     -12.486087     -9.034454     12.239205
  H     -12.521358     -6.542176     12.208494
  H     -10.978136     -5.292351     10.734351
  H      -8.820871     -4.668618     10.432698
  H      -7.242358     -3.437550      8.986014
  H       0.245250     -5.213073      6.100690
  H      -0.011299     -5.086537      7.858177
  H      -0.451483     -6.577569      7.011809
  H      -1.691002     -3.798069      6.619137
  H      -2.504534     -4.373208      8.661264
  H      -3.799845     -4.809380      7.557839
  H      -1.886753     -6.735846      8.992963
  H      -3.078633     -7.271335      7.806575
  H      -2.937422     -5.177601     10.958196
  H      -4.734205     -5.192801     12.643764
  H      -7.619466     -8.621410     12.301209
  H      -9.453082     -8.580103     13.958234
  H     -10.000494     -6.473102     15.174312
  H      -8.692819     -4.402976     14.700283
  H      -6.866353     -4.440718     13.028824
  H      -7.003005     -7.924382     10.209171
  H      -5.203875     -7.906386      8.517860
  N      -2.919161     -2.431975      4.811295
  N      -2.786766     -1.212055      5.289857
  H      -3.148515     -0.461990      4.696140
  H      -2.992609     -1.103085      6.285426
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672120386472
  N      -2.043152     -3.753709      2.401016
  C      -1.976305     -4.816618      1.396856
  C      -2.250326     -6.152303      2.058961
  N      -3.389701     -6.007846      2.997689
  C      -4.693148     -5.911890      2.297283
  C      -5.683146     -5.188385      3.188812
  N      -5.043049     -4.009667      3.780742
  Mo     -3.088231     -4.019575      4.057861
  N      -2.393042     -5.296303      5.385251
  C      -2.317166     -6.725542      5.068973
  C      -3.385392     -7.058937      4.046461
  H      -2.482828     -7.337353      5.966652
  H      -1.312337     -6.990679      4.692281
  H      -4.369914     -7.043568      4.532609
  H      -3.233803     -8.053763      3.594429
  H      -6.553842     -4.896071      2.580772
  H      -6.068743     -5.861392      3.977656
  H      -4.532422     -5.325204      1.383224
  H      -5.055986     -6.912695      2.007094
  H      -0.979233     -4.857618      0.930812
  H      -2.697143     -4.624608      0.579751
  H      -1.374050     -6.451100      2.650099
  H      -2.450534     -6.943085      1.316780
  C      -0.453361     -2.377270      1.027177
  C      -1.712149     -2.397186      1.896378
  C      -2.932457     -1.785991      1.187956
  C      -2.802330     -0.291999      0.857986
  C      -4.100559      0.251097      0.320850
  C      -5.081063      0.762187      1.181886
  C      -6.314137      1.194094      0.697774
  C      -6.616251      1.128889     -0.673533
  C      -7.924809      1.583676     -1.191958
  C      -8.026003      2.208828     -2.447468
  C      -9.259684      2.636081     -2.937294
  C     -10.420248      2.447435     -2.182828
  C     -10.335156      1.828485     -0.933222
  C      -9.101198      1.401997     -0.443367
  C      -5.629389      0.620287     -1.536288
  C      -4.396771      0.192404     -1.047674
  C      -6.726917     -2.298349      3.077006
  C      -5.997087     -2.975691      4.241258
  C      -6.993941     -3.539532      5.267788
  C      -6.316671     -4.155743      6.498140
  C      -7.266207     -4.900955      7.398625
  C      -7.795886     -6.137630      7.001738
  C      -8.685371     -6.834155      7.814210
  C      -9.086337     -6.315875      9.058662
  C     -10.020501     -7.059959      9.931601
  C     -10.008745     -8.465984      9.963272
  C     -10.886494     -9.171827     10.785082
  C     -11.794757     -8.486261     11.594847
  C     -11.815849     -7.089803     11.575394
  C     -10.938875     -6.384578     10.753451
  C      -8.556469     -5.076921      9.453643
  C      -7.661521     -4.386171      8.638437
  C      -0.433448     -5.482510      6.923497
  C      -1.823744     -4.885107      6.697531
  C      -2.792751     -5.100808      7.882943
  C      -2.864762     -6.487121      8.546685
  C      -3.941083     -6.534464      9.604249
  C      -3.836271     -5.772652     10.777545
  C      -4.852389     -5.775569     11.729642
  C      -6.012581     -6.549847     11.550572
  C      -7.105131     -6.532272     12.547133
  C      -7.858449     -7.686762     12.820578
  C      -8.887174     -7.664196     13.760660
  C      -9.191699     -6.484393     14.443335
  C      -8.456938     -5.326427     14.177310
  C      -7.423925     -5.351011     13.240455
  C      -6.106300     -7.328183     10.386173
  C      -5.092371     -7.312176      9.429986
  H       0.376157     -2.905133      1.518545
  H      -0.136338     -1.338321      0.865929
  H      -0.624418     -2.827243      0.038703
  H      -1.502467     -1.790951      2.790794
  H      -3.809383     -1.927758      1.840074
  H      -3.142968     -2.342465      0.259228
  H      -1.998755     -0.133866      0.123130
  H      -2.515777      0.256770      1.771327
  H      -4.871314      0.833712      2.253012
  H      -7.045689      1.616628      1.388963
  H      -7.122628      2.385446     -3.034187
  H      -9.314096      3.127010     -3.910502
  H     -11.385500      2.781902     -2.566040
  H     -11.237064      1.670025     -0.339227
  H      -9.050220      0.898542      0.524043
  H      -5.840952      0.538573     -2.603871
  H      -3.651536     -0.204683     -1.741837
  H      -7.425810     -2.981584      2.573869
  H      -6.019835     -1.910063      2.331536
  H      -7.317311     -1.452250      3.456848
  H      -5.387411     -2.213686      4.747841
  H      -7.640390     -4.287573      4.780736
  H      -7.663643     -2.724169      5.583696
  H      -5.808295     -3.362361      7.069576
  H      -5.527174     -4.845419      6.154132
  H      -7.507647     -6.561071      6.035138
  H      -9.092926     -7.787762      7.473963
  H      -9.284286     -9.011841      9.355941
  H     -10.854509    -10.262813     10.800781
  H     -12.482415     -9.037393     12.238235
  H     -12.520697     -6.545197     12.205973
  H     -10.978827     -5.294365     10.731218
  H      -8.821337     -4.668846     10.430129
  H      -7.243861     -3.436856      8.983183
  H       0.244248     -5.211870      6.101802
  H      -0.013647     -5.086006      7.859195
  H      -0.452616     -6.576875      7.012004
  H      -1.693041     -3.797813      6.618975
  H      -2.506894     -4.373006      8.660701
  H      -3.801871     -4.809850      7.557159
  H      -1.887983     -6.735775      8.992024
  H      -3.080726     -7.271391      7.806537
  H      -2.937716     -5.176588     10.957555
  H      -4.734033     -5.190467     12.643496
  H      -7.620832     -8.618193     12.304159
  H      -9.455189     -8.574064     13.960212
  H     -10.002000     -6.465500     15.173838
  H      -8.693098     -4.396536     14.698031
  H      -6.866140     -4.436977     13.027240
  H      -7.003601     -7.923674     10.211406
  H      -5.205042     -7.906766      8.519557
  N      -2.920295     -2.432445      4.810074
  N      -2.789145     -1.212636      5.289238
  H      -3.150594     -0.462467      4.695464
  H      -2.995838     -1.104211      6.284690
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672120949336
  N      -2.041896     -3.754540      2.401212
  C      -1.975212     -4.817079      1.396693
  C      -2.250220     -6.152872      2.058117
  N      -3.390220     -6.008310      2.996105
  C      -4.693221     -5.912706      2.294886
  C      -5.683790     -5.189256      3.185820
  N      -5.044310     -4.010050      3.777435
  Mo     -3.089743     -4.020020      4.056596
  N      -2.395690     -5.296357      5.384829
  C      -2.318873     -6.725486      5.068273
  C      -3.386243     -7.059331      4.045000
  H      -2.484944     -7.337486      5.965771
  H      -1.313664     -6.990104      4.692251
  H      -4.371181     -7.044388      4.530376
  H      -3.233845     -8.054166      3.593264
  H      -6.554503     -4.897711      2.577461
  H      -6.069333     -5.862147      3.974795
  H      -4.531963     -5.325831      1.381019
  H      -5.055731     -6.913508      2.004325
  H      -0.978018     -4.858420      0.930919
  H      -2.695641     -4.624514      0.579335
  H      -1.374467     -6.452258      2.649725
  H      -2.450256     -6.943327      1.315555
  C      -0.451592     -2.377932      1.028152
  C      -1.710507     -2.397883      1.897193
  C      -2.930375     -1.786112      1.188500
  C      -2.800475     -0.291856      0.859723
  C      -4.098818      0.251490      0.323126
  C      -5.079456      0.761633      1.184508
  C      -6.312669      1.193549      0.700771
  C      -6.614775      1.129324     -0.670573
  C      -7.923500      1.583988     -1.188770
  C      -8.024709      2.209036     -2.444380
  C      -9.258384      2.636255     -2.934220
  C     -10.418893      2.447729     -2.179645
  C     -10.333777      1.829000     -0.929942
  C      -9.099844      1.402530     -0.440062
  C      -5.627768      0.621540     -1.533719
  C      -4.395027      0.193655     -1.045468
  C      -6.728623     -2.299945      3.071365
  C      -5.998932     -2.975946      4.236433
  C      -6.995704     -3.539309      5.263401
  C      -6.317977     -4.153575      6.494462
  C      -7.266615     -4.899517      7.395256
  C      -7.795272     -6.136728      6.998656
  C      -8.683582     -6.834212      7.811544
  C      -9.084335     -6.316406      9.056248
  C     -10.016687     -7.061825      9.929977
  C     -10.001981     -8.467789      9.962583
  C     -10.877807     -9.174913     10.785374
  C     -11.787082     -8.490675     11.595144
  C     -11.811115     -7.094276     11.574667
  C     -10.936038     -6.387767     10.751792
  C      -8.555602     -5.076894      9.450990
  C      -7.661854     -4.385124      8.635249
  C      -0.437681     -5.481644      6.925202
  C      -1.828015     -4.885046      6.697713
  C      -2.798099     -5.101658      7.882144
  C      -2.870064     -6.488424      8.544850
  C      -3.944472     -6.535685      9.604377
  C      -3.837720     -5.773632     10.777354
  C      -4.852624     -5.775723     11.730733
  C      -6.013445     -6.549483     11.553397
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  C      -7.859467     -7.683532     12.825847
  C      -8.887896     -7.658841     13.766207
  C      -9.191281     -6.477897     14.447419
  C      -8.455606     -5.320912     14.179657
  C      -7.422946     -5.347579     13.242477
  C      -6.108664     -7.328744     10.389780
  C      -5.096057     -7.313385      9.432176
  H       0.377968     -2.905546      1.519713
  H      -0.134781     -1.338975      0.866570
  H      -0.622512     -2.828333      0.039851
  H      -1.500736     -1.792089      2.791884
  H      -3.807910     -1.928529      1.839674
  H      -3.140027     -2.342065      0.259253
  H      -1.997204     -0.133106      0.124645
  H      -2.513682      0.256222      1.773397
  H      -4.869682      0.832299      2.255693
  H      -7.044500      1.615108      1.392256
  H      -7.121241      2.385612     -3.030949
  H      -9.312913      3.127094     -3.907466
  H     -11.384175      2.782133     -2.562839
  H     -11.235716      1.670735     -0.335940
  H      -9.048691      0.899227      0.527419
  H      -5.839472      0.540208     -2.601295
  H      -3.649775     -0.202939     -1.739890
  H      -7.426887     -2.983915      2.568363
  H      -6.021263     -1.911844      2.326074
  H      -7.319653     -1.453924      3.450361
  H      -5.389829     -2.213153      4.742524
  H      -7.641374     -4.288367      4.776931
  H      -7.665879     -2.723939      5.578286
  H      -5.811160     -3.358947      7.065559
  H      -5.527359     -4.842191      6.150932
  H      -7.507069     -6.560056      6.031997
  H      -9.090223     -7.788274      7.471493
  H      -9.276827     -9.012535      9.355063
  H     -10.843543    -10.265816     10.801785
  H     -12.473204     -9.042783     12.239335
  H     -12.516814     -6.550720     12.205216
  H     -10.978171     -5.297649     10.728832
  H      -8.820190     -4.669236     10.427734
  H      -7.245289     -3.435266      8.979859
  H       0.241008     -5.210237      6.104592
  H      -0.019486     -5.085519      7.861777
  H      -0.456377     -6.576078      7.013057
  H      -1.698131     -3.797603      6.619690
  H      -2.512810     -4.374313      8.660546
  H      -3.807124     -4.810737      7.556050
  H      -1.892684     -6.738225      8.988241
  H      -3.088163     -7.271943      7.804512
  H      -2.938772     -5.177736     10.955951
  H      -4.732892     -5.190107     12.644083
  H      -7.622747     -8.615890     12.310688
  H      -9.456658     -8.567961     13.967021
  H     -10.001263     -6.457421     15.178236
  H      -8.690748     -4.390150     14.699285
  H      -6.864542     -4.434247     13.027885
  H      -7.006114     -7.924470     10.216715
  H      -5.210071     -7.908468      8.522247
  N      -2.923180     -2.432574      4.808589
  N      -2.794332     -1.212611      5.288022
  H      -3.155096     -0.462700      4.693466
  H      -3.002994     -1.104437      6.283111
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672121528550
  N      -2.040860     -3.755722      2.400793
  C      -1.974535     -4.818220      1.396227
  C      -2.250081     -6.153953      2.057542
  N      -3.390204     -6.009030      2.995364
  C      -4.693037     -5.913563      2.293903
  C      -5.683698     -5.189975      3.184585
  N      -5.044375     -4.010543      3.775943
  Mo     -3.089869     -4.020629      4.055649
  N      -2.395983     -5.296622      5.384225
  C      -2.319116     -6.725776      5.067904
  C      -3.386331     -7.059810      4.044538
  H      -2.485494     -7.337647      5.965448
  H      -1.313822     -6.990483      4.692186
  H      -4.371341     -7.044805      4.529772
  H      -3.233840     -8.054768      3.593097
  H      -6.554483     -4.898777      2.576178
  H      -6.069162     -5.862714      3.973732
  H      -4.531575     -5.326651      1.380081
  H      -5.055461     -6.914367      2.003263
  H      -0.977345     -4.859920      0.930468
  H      -2.694849     -4.625430      0.578816
  H      -1.374525     -6.453747      2.649228
  H      -2.450363     -6.944261      1.314897
  C      -0.450530     -2.379388      1.027505
  C      -1.709313     -2.399076      1.896750
  C      -2.929063     -1.786957      1.188198
  C      -2.798983     -0.292612      0.859923
  C      -4.097550      0.251286      0.324417
  C      -5.077912      0.760338      1.186727
  C      -6.311429      1.192475      0.703992
  C      -6.614175      1.129572     -0.667272
  C      -7.923345      1.584201     -1.184352
  C      -8.025511      2.209954     -2.439564
  C      -9.259582      2.637104     -2.928427
  C     -10.419593      2.447833     -2.173256
  C     -10.333537      1.828437     -0.923952
  C      -9.099201      1.402025     -0.435056
  C      -5.627384      0.622945     -1.531374
  C      -4.394331      0.194842     -1.044125
  C      -6.728667     -2.300912      3.068748
  C      -5.999305     -2.976439      4.234290
  C      -6.996325     -3.539641      5.261200
  C      -6.318610     -4.153162      6.492652
  C      -7.266963     -4.899650      7.393306
  C      -7.794042     -6.137652      6.997098
  C      -8.681910     -6.835776      7.809942
  C      -9.083750     -6.317791      9.054209
  C     -10.015331     -7.063989      9.928097
  C      -9.998261     -8.469890      9.961893
  C     -10.873202     -9.177767     10.784987
  C     -11.783939     -8.494342     11.593806
  C     -11.810356     -7.098005     11.572077
  C     -10.936133     -6.390732     10.748941
  C      -8.556686     -5.077453      9.448545
  C      -7.663382     -4.385051      8.632835
  C      -0.439042     -5.481556      6.925956
  C      -1.829234     -4.885073      6.697398
  C      -2.800153     -5.101656      7.881205
  C      -2.871964     -6.488265      8.544206
  C      -3.945712     -6.535080      9.604425
  C      -3.838502     -5.772106     10.776761
  C      -4.853125     -5.773281     11.730444
  C      -6.014064     -6.547089     11.554103
  C      -7.106042     -6.526155     12.551188
  C      -7.860433     -7.679142     12.827902
  C      -8.889088     -7.652875     13.767984
  C      -9.192432     -6.470887     14.447415
  C      -8.456455     -5.314437     14.178168
  C      -7.423578     -5.342664     13.241269
  C      -6.109510     -7.327665     10.391399
  C      -5.097250     -7.313115      9.433410
  H       0.379037     -2.906981      1.519071
  H      -0.133659     -1.340507      0.865590
  H      -0.621638     -2.830082      0.039376
  H      -1.499208     -1.793401      2.791450
  H      -3.806706     -1.929502      1.839202
  H      -3.138709     -2.342608      0.258764
  H      -1.996244     -0.133775      0.124280
  H      -2.511352      0.255039      1.773595
  H      -4.867692      0.829801      2.257908
  H      -7.043040      1.613107      1.396272
  H      -7.122422      2.387175     -3.026517
  H      -9.314863      3.128467     -3.901367
  H     -11.385211      2.782165     -2.555661
  H     -11.235086      1.669625     -0.329504
  H      -9.047374      0.898142      0.532088
  H      -5.839567      0.542534     -2.598925
  H      -3.649324     -0.200911     -1.739282
  H      -7.426443     -2.985170      2.565461
  H      -6.020988     -1.912731      2.323817
  H      -7.320173     -1.455060      3.447367
  H      -5.390527     -2.213364      4.740353
  H      -7.641543     -4.289111      4.774794
  H      -7.666718     -2.724246      5.575540
  H      -5.812658     -3.357996      7.063766
  H      -5.527384     -4.841185      6.149365
  H      -7.504899     -6.561230      6.030829
  H      -9.087243     -7.790497      7.470185
  H      -9.272034     -9.013890      9.354979
  H     -10.837093    -10.268596     10.802382
  H     -12.469335     -9.047053     12.238256
  H     -12.517266     -6.555113     12.201843
  H     -10.980039     -5.300704     10.724974
  H      -8.822150     -4.669603     10.424972
  H      -7.248199     -3.434495      8.977200
  H       0.240192     -5.210430      6.105706
  H      -0.021487     -5.085158      7.862705
  H      -0.457807     -6.575965      7.014128
  H      -1.699447     -3.797619      6.619339
  H      -2.515616     -4.374026      8.659617
  H      -3.809066     -4.811220      7.554400
  H      -1.894345     -6.738048      8.987085
  H      -3.090701     -7.271914      7.804183
  H      -2.939486     -5.176071     10.954544
  H      -4.733149     -5.186766     12.643187
  H      -7.623775     -8.612284     12.314136
  H      -9.458079     -8.561598     13.969931
  H     -10.002592     -6.449213     15.178000
  H      -8.691525     -4.382875     14.696399
  H      -6.864920     -4.429761     13.025525
  H      -7.006840     -7.923880     10.219379
  H      -5.211523     -7.909093      8.524103
  N      -2.923769     -2.433018      4.807412
  N      -2.796009     -1.213087      5.287276
  H      -3.156614     -0.463196      4.692576
  H      -3.005529     -1.105293      6.282241
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672121952928
  N      -2.040093     -3.757217      2.400214
  C      -1.974189     -4.819659      1.395565
  C      -2.250244     -6.155354      2.056749
  N      -3.390543     -6.010118      2.994361
  C      -4.693188     -5.915167      2.292579
  C      -5.684079     -5.191429      3.182837
  N      -5.045129     -4.011465      3.773609
  Mo     -3.090736     -4.021411      4.054295
  N      -2.396987     -5.296811      5.383424
  C      -2.319590     -6.725958      5.067376
  C      -3.386608     -7.060504      4.043985
  H      -2.486050     -7.337795      5.964944
  H      -1.314123     -6.990391      4.691940
  H      -4.371674     -7.045516      4.529099
  H      -3.233886     -8.055621      3.592955
  H      -6.555042     -4.900934      2.574375
  H      -6.069264     -5.863859      3.972384
  H      -4.531622     -5.328328      1.378711
  H      -5.055284     -6.916105      2.002019
  H      -0.977010     -4.861728      0.929814
  H      -2.694411     -4.626644      0.578120
  H      -1.374911     -6.455591      2.648524
  H      -2.450791     -6.945461      1.313968
  C      -0.449029     -2.381503      1.027123
  C      -1.707931     -2.400644      1.896207
  C      -2.927236     -1.787858      1.187536
  C      -2.796487     -0.293377      0.860160
  C      -4.095105      0.251555      0.325807
  C      -5.075380      0.758907      1.189214
  C      -6.309133      1.191526      0.707551
  C      -6.612311      1.130810     -0.663723
  C      -7.921921      1.585508     -1.179543
  C      -8.025131      2.212579     -2.434036
  C      -9.259646      2.639666     -2.921779
  C     -10.419181      2.449050     -2.166188
  C     -10.332115      1.828351     -0.917602
  C      -9.097310      1.401981     -0.429851
  C      -5.625504      0.626097     -1.528941
  C      -4.392192      0.197533     -1.042773
  C      -6.729526     -2.302813      3.064539
  C      -6.000589     -2.977388      4.230907
  C      -6.997893     -3.540191      5.257859
  C      -6.320057     -4.152312      6.489962
  C      -7.267731     -4.899698      7.390602
  C      -7.792477     -6.138880      6.995038
  C      -8.679364     -6.838089      7.808055
  C      -9.082482     -6.319979      9.051837
  C     -10.012503     -7.067535      9.926220
  C      -9.991644     -8.473334      9.961712
  C     -10.864821     -9.182535     10.785554
  C     -11.777576     -8.500534     11.593298
  C     -11.807844     -7.104302     11.569774
  C     -10.935296     -6.395692     10.746002
  C      -8.557921     -5.078376      9.445467
  C      -7.665584     -4.384911      8.629600
  C      -0.441755     -5.480885      6.927306
  C      -1.831883     -4.884881      6.697152
  C      -2.804069     -5.101679      7.879907
  C      -2.876484     -6.488379      8.542577
  C      -3.949020     -6.534459      9.604089
  C      -3.840898     -5.769884     10.775293
  C      -4.854662     -5.769898     11.729883
  C      -6.015570     -6.544216     11.555679
  C      -7.107138     -6.521415     12.553167
  C      -7.861351     -7.673865     12.832577
  C      -8.889755     -7.645592     13.772891
  C      -9.193005     -6.462135     14.449829
  C      -8.457179     -5.306226     14.177862
  C      -7.424546     -5.336443     13.240749
  C      -6.111665     -7.326877     10.394431
  C      -5.100342     -7.313346      9.435427
  H       0.380222     -2.909358      1.518937
  H      -0.131746     -1.342774      0.865072
  H      -0.620117     -2.832346      0.039067
  H      -1.497580     -1.795158      2.790988
  H      -3.805184     -1.930518      1.838104
  H      -3.136758     -2.342895      0.257708
  H      -1.994163     -0.134485      0.124078
  H      -2.507934      0.253554      1.773980
  H      -4.864911      0.826454      2.260476
  H      -7.040588      1.610782      1.400830
  H      -7.122460      2.390925     -3.021293
  H      -9.315701      3.132010     -3.894179
  H     -11.385178      2.783312     -2.547688
  H     -11.233261      1.668497     -0.322821
  H      -9.044880      0.896992      0.536685
  H      -5.837909      0.547414     -2.596581
  H      -3.647258     -0.196761     -1.738826
  H      -7.426571     -2.987606      2.560972
  H      -6.021447     -1.914621      2.320012
  H      -7.321768     -1.457160      3.442446
  H      -5.392328     -2.213756      4.736761
  H      -7.642451     -4.290420      4.771784
  H      -7.668693     -2.724774      5.571238
  H      -5.815415     -3.356206      7.060916
  H      -5.527850     -4.839417      6.147147
  H      -7.502196     -6.562684      6.029213
  H      -9.082758     -7.793805      7.468803
  H      -9.263907     -9.016035      9.355438
  H     -10.825744    -10.273236     10.804373
  H     -12.461558     -9.054303     12.238342
  H     -12.516459     -6.562581     12.198636
  H     -10.982057     -5.305816     10.720616
  H      -8.824433     -4.670340     10.421533
  H      -7.252356     -3.433337      8.973509
  H       0.238232     -5.209865      6.107646
  H      -0.025245     -5.084065      7.864344
  H      -0.460313     -6.575277      7.015793
  H      -1.702449     -3.797378      6.619112
  H      -2.520271     -4.374195      8.658720
  H      -3.812635     -4.811231      7.552123
  H      -1.898576     -6.739127      8.984292
  H      -3.096944     -7.271594      7.802598
  H      -2.941879     -5.173362     10.951422
  H      -4.734124     -5.181904     12.641599
  H      -7.624786     -8.608085     12.320733
  H      -9.458590     -8.553941     13.976970
  H     -10.002981     -6.438935     15.180572
  H      -8.692167     -4.373542     14.694119
  H      -6.865952     -4.424000     13.022909
  H      -7.008762     -7.924027     10.224415
  H      -5.215223     -7.910761      8.527147
  N      -2.925383     -2.433375      4.805274
  N      -2.799551     -1.212942      5.284429
  H      -3.159548     -0.463782      4.688417
  H      -3.010830     -1.104532      6.278966
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672122399864
  N      -2.039386     -3.758634      2.399528
  C      -1.973932     -4.821128      1.394905
  C      -2.250332     -6.156732      2.056153
  N      -3.390628     -6.011108      2.993754
  C      -4.693174     -5.916451      2.291846
  C      -5.684114     -5.192448      3.181768
  N      -5.045265     -4.012160      3.772074
  Mo     -3.090912     -4.022114      4.053214
  N      -2.397054     -5.297063      5.382650
  C      -2.319522     -6.726258      5.066985
  C      -3.386660     -7.061089      4.043821
  H      -2.485909     -7.337957      5.964661
  H      -1.314038     -6.990644      4.691559
  H      -4.371633     -7.045792      4.529095
  H      -3.234117     -8.056390      3.593126
  H      -6.555178     -4.902312      2.573289
  H      -6.069185     -5.864565      3.971637
  H      -4.531545     -5.329788      1.377866
  H      -5.055153     -6.917485      2.001472
  H      -0.976797     -4.863555      0.929093
  H      -2.694174     -4.627957      0.577519
  H      -1.375094     -6.457300      2.647887
  H      -2.451240     -6.946711      1.313340
  C      -0.447860     -2.383614      1.026293
  C      -1.706775     -2.402178      1.895366
  C      -2.925815     -1.788875      1.186722
  C      -2.794349     -0.294331      0.859845
  C      -4.093064      0.251569      0.326722
  C      -5.073069      0.757464      1.191310
  C      -6.307123      1.190528      0.710846
  C      -6.610977      1.131718     -0.660375
  C      -7.921076      1.586501     -1.174795
  C      -8.025514      2.214903     -2.428521
  C      -9.260559      2.641915     -2.914959
  C     -10.419510      2.449912     -2.158805
  C     -10.331249      1.827864     -0.910971
  C      -9.095890      1.401556     -0.424550
  C      -5.624350      0.628710     -1.526774
  C      -4.390706      0.199722     -1.041810
  C      -6.729472     -2.304005      3.061793
  C      -6.001004     -2.978089      4.228749
  C      -6.998695     -3.540604      5.255557
  C      -6.320973     -4.152131      6.488045
  C      -7.268246     -4.900242      7.388521
  C      -7.790920     -6.140459      6.993497
  C      -8.677164     -6.840491      7.806550
  C      -9.081648     -6.322145      9.049771
  C     -10.010574     -7.070733      9.924455
  C      -9.986729     -8.476447      9.961304
  C     -10.858608     -9.186669     10.785652
  C     -11.773019     -8.505783     11.592447
  C     -11.806323     -7.109645     11.567493
  C     -10.935023     -6.400005     10.743288
  C      -8.559322     -5.079412      9.442770
  C      -7.667605     -4.385155      8.626912
  C      -0.443273     -5.480691      6.928277
  C      -1.833277     -4.884844      6.696854
  C      -2.806546     -5.101489      7.878732
  C      -2.879978     -6.488171      8.541274
  C      -3.951828     -6.533331      9.603564
  C      -3.843535     -5.766672     10.773389
  C      -4.856730     -5.765673     11.728572
  C      -6.017192     -6.541101     11.556413
  C      -7.108519     -6.516823     12.554145
  C      -7.862107     -7.669041     12.836168
  C      -8.890393     -7.639197     13.776574
  C      -9.194140     -6.454387     14.450942
  C      -8.458934     -5.298711     14.176334
  C      -7.426399     -5.330494     13.239158
  C      -6.113299     -7.326140     10.396766
  C      -5.102584     -7.313536      9.437094
  H       0.381146     -2.911734      1.518238
  H      -0.130153     -1.345034      0.864134
  H      -0.619045     -2.834529      0.038293
  H      -1.496120     -1.796751      2.790118
  H      -3.803873     -1.931431      1.837164
  H      -3.135502     -2.343451      0.256658
  H      -1.992478     -0.135620      0.123240
  H      -2.504759      0.252096      1.773647
  H      -4.862173      0.823364      2.262599
  H      -7.038224      1.608660      1.405176
  H      -7.123387      2.394381     -3.016271
  H      -9.317496      3.135256     -3.886802
  H     -11.385935      2.784113     -2.539268
  H     -11.231886      1.666892     -0.315720
  H      -9.042752      0.895433      0.541354
  H      -5.837125      0.551638     -2.594461
  H      -3.645970     -0.193238     -1.738826
  H      -7.425981     -2.989098      2.557891
  H      -6.021026     -1.915771      2.317648
  H      -7.322235     -1.458489      3.439193
  H      -5.393045     -2.214190      4.734572
  H      -7.642921     -4.291168      4.769569
  H      -7.669664     -2.725119      5.568368
  H      -5.817062     -3.355594      7.059036
  H      -5.528207     -4.838691      6.145455
  H      -7.499482     -6.564489      6.028122
  H      -9.078826     -7.797103      7.467769
  H      -9.257720     -9.018114      9.355635
  H     -10.817191    -10.277262     10.805633
  H     -12.455951     -9.060379     12.237894
  H     -12.516321     -6.568844     12.195588
  H     -10.984031     -5.310254     10.716769
  H      -8.827064     -4.671053     10.418363
  H      -7.256032     -3.432708      8.970385
  H       0.237280     -5.209966      6.108987
  H      -0.027420     -5.083385      7.865409
  H      -0.461773     -6.575044      7.017221
  H      -1.703836     -3.797351      6.618686
  H      -2.523223     -4.374115      8.657810
  H      -3.814709     -4.810769      7.550003
  H      -1.902014     -6.739938      8.982309
  H      -3.101832     -7.271043      7.801344
  H      -2.944821     -5.169235     10.947955
  H      -4.736180     -5.175895     12.639131
  H      -7.625171     -8.604224     12.326260
  H      -9.458683     -8.547413     13.982775
  H     -10.004062     -6.429980     15.181706
  H      -8.694351     -4.364997     14.690534
  H      -6.868241     -4.418286     13.019237
  H      -7.009934     -7.924525     10.228597
  H      -5.217547     -7.912656      8.529952
  N      -2.925952     -2.433737      4.803482
  N      -2.801682     -1.212723      5.281598
  H      -3.161336     -0.464399      4.684324
  H      -3.014108     -1.103446      6.275797
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672122682517
  N      -2.039495     -3.759658      2.399019
  C      -1.974228     -4.822254      1.394476
  C      -2.250691     -6.157787      2.055863
  N      -3.390945     -6.011977      2.993508
  C      -4.693471     -5.917607      2.291574
  C      -5.684468     -5.193433      3.181251
  N      -5.045679     -4.012947      3.771289
  Mo     -3.091310     -4.022723      4.052565
  N      -2.397067     -5.297333      5.382079
  C      -2.319521     -6.726600      5.066763
  C      -3.386896     -7.061639      4.043910
  H      -2.485661     -7.338132      5.964591
  H      -1.314097     -6.990970      4.691162
  H      -4.371725     -7.045986      4.529446
  H      -3.234631     -8.057081      3.593427
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  H      -4.531880     -5.331184      1.377432
  H      -5.055350     -6.918757      2.001467
  H      -0.977111     -4.864830      0.928649
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  H      -1.375458     -6.458434      2.647551
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  C      -6.305678      1.189997      0.712559
  C      -6.609677      1.132946     -0.658718
  C      -7.919933      1.588118     -1.172358
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  C      -9.260077      2.645254     -2.910978
  C     -10.418836      2.452082     -2.154825
  C     -10.330136      1.828560     -0.907753
  C      -9.094558      1.401975     -0.422108
  C      -5.623028      0.631311     -1.525856
  C      -4.389287      0.201795     -1.041568
  C      -6.729827     -2.305079      3.060469
  C      -6.001562     -2.978907      4.227716
  C      -6.999429     -3.541250      5.254458
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  C      -9.982787     -8.479409      9.961692
  C     -10.853555     -9.190469     10.786500
  C     -11.769160     -8.510500     11.592702
  C     -11.804819     -7.114439     11.566714
  C     -10.934593     -6.403961     10.742099
  C      -8.560438     -5.080686      9.441269
  C      -7.669239     -4.385841      8.625367
  C      -0.444087     -5.480909      6.928604
  C      -1.833941     -4.884906      6.696517
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  C      -2.882653     -6.487735      8.540284
  C      -3.954198     -6.531961      9.602969
  C      -3.846266     -5.763061     10.771361
  C      -4.859027     -5.761446     11.726983
  C      -6.018698     -6.538477     11.556754
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  C      -7.862199     -7.665708     12.839232
  C      -8.890250     -7.634973     13.779869
  C      -9.194855     -6.449132     14.452048
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  H       0.381390     -2.913671      1.517979
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  H      -0.618496     -2.835992      0.037837
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  H      -7.036650      1.607204      1.407580
  H      -7.122926      2.398376     -3.013119
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  H     -11.385418      2.786507     -2.534689
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  H      -5.835792      0.555743     -2.593654
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  H      -5.393743     -2.214868      4.733499
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  H     -10.810322    -10.280976     10.807318
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  H     -12.515789     -6.574383     12.194348
  H     -10.985362     -5.314310     10.714798
  H      -8.829140     -4.672036     10.416474
  H      -7.258906     -3.432710      8.968422
  H       0.236730     -5.210527      6.109416
  H      -0.028409     -5.083244      7.865667
  H      -0.462682     -6.575224      7.017949
  H      -1.704211     -3.797461      6.618102
  H      -2.524329     -4.373924      8.657166
  H      -3.815587     -4.809608      7.548688
  H      -1.904823     -6.740781      8.980917
  H      -3.105732     -7.270182      7.800271
  H      -2.948135     -5.164340     10.944491
  H      -4.738799     -5.169855     12.636406
  H      -7.624562     -8.601625     12.330998
  H      -9.457619     -8.543324     13.988026
  H     -10.004619     -6.424043     15.182965
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  H      -7.010471     -7.925508     10.232006
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  N      -2.926599     -2.434043      4.802185
  N      -2.803545     -1.212283      5.278718
  H      -3.162908     -0.464973      4.680006
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126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672122329134
  N      -2.039927     -3.760900      2.398426
  C      -1.974777     -4.823734      1.394109
  C      -2.251307     -6.159102      2.055832
  N      -3.391418     -6.012952      2.993605
  C      -4.693964     -5.918555      2.291755
  C      -5.684860     -5.194045      3.181242
  N      -5.045812     -4.013695      3.771314
  Mo     -3.091333     -4.023523      4.052184
  N      -2.396401     -5.297937      5.381459
  C      -2.319547     -6.727380      5.066686
  C      -3.387471     -7.062289      4.044336
  H      -2.485482     -7.338493      5.964820
  H      -1.314379     -6.992231      4.690728
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  H      -5.056030     -6.919748      2.001998
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  H      -2.452626     -6.949144      1.313198
  C      -0.447323     -2.387173      1.025138
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  C      -2.924944     -1.790620      1.185265
  C      -2.791892     -0.296154      0.858360
  C      -4.090507      0.251370      0.326719
  C      -5.070337      0.754952      1.192946
  C      -6.304501      1.189313      0.713993
  C      -6.608737      1.134204     -0.657328
  C      -7.919035      1.590235     -1.170100
  C      -8.024159      2.221925     -2.422072
  C      -9.259500      2.649960     -2.906886
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  C     -10.329200      1.830330     -0.904690
  C      -9.093530      1.402998     -0.419909
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  C      -9.979128     -8.483136      9.962251
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  C     -11.803617     -7.119980     11.566031
  C     -10.934390     -6.408683     10.741071
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  H       0.381197     -2.915952      1.517192
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  H      -2.500677      0.249886      1.771889
  H      -4.859220      0.818067      2.264373
  H      -7.035236      1.605647      1.409786
  H      -7.122434      2.403156     -3.009903
  H      -9.316820      3.145837     -3.877412
  H     -11.384759      2.790749     -2.530019
  H     -11.229491      1.667471     -0.309426
  H      -9.040162      0.894270      0.544609
  H      -5.835123      0.559811     -2.593209
  H      -3.643850     -0.187395     -1.740169
  H      -7.426138     -2.990615      2.556915
  H      -6.021061     -1.917458      2.316805
  H      -7.322474     -1.459867      3.437965
  H      -5.393590     -2.215797      4.733955
  H      -7.643965     -4.292398      4.768585
  H      -7.670386     -2.726435      5.567424
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  H      -5.528999     -4.840082      6.144241
  H      -7.494633     -6.569505      6.028425
  H      -9.072108     -7.804447      7.468308
  H      -9.248153     -9.023192      9.357523
  H     -10.803927    -10.285441     10.809004
  H     -12.446979     -9.071889     12.239048
  H     -12.515514     -6.580641     12.193231
  H     -10.986871     -5.319130     10.713073
  H      -8.831882     -4.673538     10.414670
  H      -7.261970     -3.433403      8.966829
  H       0.237135     -5.213037      6.108873
  H      -0.027698     -5.084400      7.864996
  H      -0.463158     -6.576669      7.018357
  H      -1.702353     -3.798100      6.616852
  H      -2.523165     -4.372941      8.656196
  H      -3.814732     -4.807341      7.547591
  H      -1.906998     -6.740916      8.980648
  H      -3.108395     -7.268617      7.799854
  H      -2.953057     -5.155710     10.939975
  H      -4.743566     -5.160347     12.632006
  H      -7.622472     -8.598873     12.335995
  H      -9.455539     -8.539760     13.993080
  H     -10.006399     -6.418419     15.182563
  H      -8.702559     -4.352081     14.681737
  H      -6.876818     -4.407889     13.009971
  H      -7.009696     -7.927262     10.235407
  H      -5.218115     -7.917337      8.535619
  N      -2.926577     -2.434614      4.801282
  N      -2.804601     -1.211983      5.275824
  H      -3.163755     -0.465847      4.675547
  H      -3.018138     -1.099731      6.269430
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672305839308
  N      -2.024404     -3.783427      2.381118
  C      -1.953762     -4.847859      1.378955
  C      -2.216093     -6.183845      2.044978
  N      -3.353501     -6.046330      2.987419
  C      -4.661857     -5.972674      2.292450
  C      -5.656416     -5.253458      3.183026
  N      -5.028708     -4.060272      3.760494
  Mo     -3.073278     -4.048470      4.036545
  N      -2.357075     -5.307074      5.369025
  C      -2.256235     -6.735293      5.055680
  C      -3.327843     -7.090682      4.043182
  H      -2.403763     -7.348838      5.955576
  H      -1.249298     -6.982108      4.672686
  H      -4.309439     -7.086264      4.536365
  H      -3.165822     -8.086484      3.596739
  H      -6.535293     -4.979743      2.578556
  H      -6.026990     -5.923218      3.981624
  H      -4.513436     -5.390697      1.373196
  H      -5.011935     -6.980592      2.012081
  H      -0.957596     -4.882879      0.910484
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  C      -0.435260     -2.407245      1.005076
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  C      -2.777090     -0.311704      0.856803
  C      -4.083728      0.245453      0.355225
  C      -5.048083      0.735746      1.246330
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  C      -6.619356      1.142566     -0.570162
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  C      -9.312617      2.685992     -2.749629
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  C      -5.647441      0.658096     -1.463210
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  C      -5.992758     -3.031051      4.211915
  C      -6.997655     -3.595324      5.230442
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  C      -9.125959     -6.366565      9.003445
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  C     -10.876927     -9.238231     10.753866
  C     -11.781510     -8.560578     11.574385
  C     -11.819187     -7.164427     11.551199
  C     -10.961328     -6.451664     10.715472
  C      -8.589546     -5.132234      9.404390
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  H       0.392332     -2.940838      1.493449
  H      -0.114460     -1.368908      0.847400
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  H      -4.817067      0.784091      2.314468
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  H      -7.177945      2.443298     -2.895531
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  H     -11.430923      2.818494     -2.332188
  H     -11.233519      1.664304     -0.130702
  H      -9.028949      0.882439      0.672182
  H      -5.877400      0.604710     -2.528780
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  H      -5.998948     -1.963476      2.303942
  H      -7.311398     -1.512532      3.415311
  H      -5.391450     -2.265735      4.723500
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  H      -7.666015     -2.777767      5.543423
  H      -5.816675     -3.431866      7.037680
  H      -5.545975     -4.914484      6.116839
  H      -7.537730     -6.612185      5.985520
  H      -9.141352     -7.829477      7.409629
  H      -9.298311     -9.063414      9.299291
  H     -10.832316    -10.328711     10.772167
  H     -12.453205     -9.117757     12.229389
  H     -12.524842     -6.626490     12.186675
  H     -11.012195     -5.361836     10.692207
  H      -8.847390     -4.730172     10.385317
  H      -7.270596     -3.495268      8.941222
  H       0.269019     -5.209506      6.121392
  H      -0.011658     -5.059068      7.873245
  H      -0.435947     -6.563491      7.041464
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  H      -7.600344     -8.501605     12.401661
  H      -9.472713     -8.382509     14.010664
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  N      -2.822802     -1.224829      5.239057
  H      -3.199676     -0.490620      4.635045
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126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672380190504
  N      -1.992914     -3.787224      2.364430
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  C      -2.155743     -6.190245      2.034168
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  C      -5.605578     -5.305792      3.184791
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  Mo     -3.037138     -4.059165      4.021573
  N      -2.296819     -5.300950      5.356217
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  C      -3.241720     -7.105282      4.040740
  H      -2.295879     -7.343498      5.944948
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  H      -2.350065     -6.987242      1.296950
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  H      -7.291530     -3.422130      8.893538
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  H      -0.399520     -6.536773      7.071563
  H      -1.654196     -3.777060      6.589312
  H      -2.504308     -4.356196      8.624860
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  N      -2.828283     -1.225636      5.206935
  H      -3.223880     -0.503467      4.600632
  H      -3.020021     -1.103619      6.203678
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.671225927813
  N      -1.966720     -3.785082      2.349916
  C      -1.875049     -4.844312      1.344373
  C      -2.097602     -6.187980      2.008528
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  N      -4.943361     -4.142502      3.766888
  Mo     -2.985382     -4.082502      4.016952
  N      -2.221014     -5.326558      5.336179
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  H      -2.193312     -7.374933      5.908996
  H      -1.074707     -6.963057      4.610721
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  H      -2.287510     -6.984479      1.269428
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  H     -10.952746    -10.277770     10.841124
  H     -12.605057     -8.998959     12.203081
  H     -12.653225     -6.510477     12.060898
  H     -11.072930     -5.315980     10.581210
  H      -8.880846     -4.725706     10.341554
  H      -7.252005     -3.544355      8.907165
  H       0.385744     -5.299922      6.166091
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  H      -0.390485     -6.615354      7.084301
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  H      -2.396708     -4.370091      8.609709
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  H      -3.229195     -7.168715      7.638809
  H      -2.954396     -5.108818     10.816668
  H      -4.764574     -5.009854     12.486486
  H      -7.806265     -8.283689     12.189287
  H      -9.701977     -8.091434     13.764194
  H     -10.189869     -5.917526     14.883238
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  H      -6.901447     -4.110314     12.767621
  H      -7.154548     -7.635011     10.053578
  H      -5.345386     -7.733570      8.381314
  N      -2.856521     -2.490772      4.766599
  N      -2.773095     -1.262716      5.232955
  H      -3.189837     -0.534434      4.649157
  H      -2.930816     -1.153883      6.236850
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672609153685
  N      -1.968204     -3.771971      2.364872
  C      -1.866509     -4.831872      1.361025
  C      -2.099857     -6.174829      2.022792
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  H      -2.248388     -7.352778      5.925803
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  H      -7.285277     -1.619216      3.315152
  H      -5.376433     -2.325227      4.672748
  H      -7.595493     -4.434454      4.661351
  H      -7.654362     -2.864660      5.447385
  H      -5.801045     -3.490262      6.973524
  H      -5.549118     -5.001487      6.097905
  H      -7.542844     -6.675784      5.995225
  H      -9.199612     -7.820056      7.419188
  H      -9.419395     -8.986100      9.325827
  H     -10.961828    -10.187598     10.841350
  H     -12.555150     -8.913508     12.275957
  H     -12.593054     -6.423418     12.160851
  H     -11.079257     -5.223933     10.617642
  H      -8.946879     -4.611365     10.281610
  H      -7.327300     -3.444186      8.825983
  H       0.335412     -5.239626      6.178713
  H       0.005841     -5.061207      7.918458
  H      -0.418540     -6.570106      7.093451
  H      -1.602267     -3.785939      6.576904
  H      -2.453559     -4.362198      8.628580
  H      -3.742723     -4.666148      7.468909
  H      -2.001414     -6.790416      8.847658
  H      -3.249339     -7.170679      7.655217
  H      -2.977579     -5.089632     10.821503
  H      -4.745441     -5.060807     12.538101
  H      -7.633654     -8.472576     12.343774
  H      -9.491316     -8.362669     13.971116
  H     -10.060591     -6.205766     15.083938
  H      -8.755835     -4.153738     14.531239
  H      -6.916303     -4.257109     12.875675
  H      -7.084060     -7.798967     10.179957
  H      -5.317205     -7.824686      8.458631
  N      -2.898098     -2.470402      4.762216
  N      -2.826684     -1.239217      5.221581
  H      -3.236614     -0.516303      4.626429
  H      -2.999736     -1.124403      6.222195
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.672843044164
  N      -1.925817     -3.783901      2.351137
  C      -1.821076     -4.841251      1.344806
  C      -2.034217     -6.187665      2.006606
  N      -3.172982     -6.094663      2.953532
  C      -4.486023     -6.078149      2.262518
  C      -5.506148     -5.391607      3.150436
  N      -4.923825     -4.170619      3.717061
  Mo     -2.970638     -4.085784      4.001262
  N      -2.203847     -5.311253      5.335969
  C      -2.038600     -6.733200      5.018558
  C      -3.099818     -7.135248      4.011268
  H      -2.150148     -7.356609      5.917188
  H      -1.023379     -6.931936      4.629698
  H      -4.078269     -7.170804      4.509846
  H      -2.900367     -8.125275      3.566744
  H      -6.394858     -5.155443      2.544431
  H      -5.851184     -6.067901      3.955039
  H      -4.364065     -5.498869      1.337613
  H      -4.794277     -7.102662      1.993735
  H      -0.824864     -4.838363      0.875121
  H      -2.551627     -4.679452      0.529343
  H      -1.143411     -6.453233      2.590879
  H      -2.210591     -6.985030      1.265229
  C      -0.360579     -2.361383      0.991563
  C      -1.619203     -2.416648      1.857627
  C      -2.851964     -1.817995      1.163179
  C      -2.747436     -0.316404      0.855462
  C      -4.087058      0.228145      0.432518
  C      -5.018502      0.659250      1.387374
  C      -6.295665      1.073326      1.016893
  C      -6.692798      1.074112     -0.331747
  C      -8.053298      1.498925     -0.727796
  C      -8.274020      2.191258     -1.931393
  C      -9.557882      2.587409     -2.304567
  C     -10.650590      2.298762     -1.483252
  C     -10.446765      1.610859     -0.284386
  C      -9.162338      1.216336      0.089109
  C      -5.752515      0.656232     -1.289550
  C      -4.476628      0.240712     -0.913152
  C      -6.624563     -2.522155      2.918727
  C      -5.923049     -3.157440      4.124572
  C      -6.944604     -3.720505      5.125294
  C      -6.308555     -4.309648      6.389214
  C      -7.310698     -4.978399      7.291839
  C      -7.861415     -6.219501      6.941092
  C      -8.799873     -6.847465      7.754096
  C      -9.219843     -6.260368      8.961214
  C     -10.167799     -6.952829      9.860176
  C     -10.163328     -8.355092      9.967080
  C     -11.041843     -9.012132     10.827480
  C     -11.945633     -8.280307     11.601150
  C     -11.962097     -6.886759     11.505387
  C     -11.083313     -6.230782     10.645367
  C      -8.673122     -5.013435      9.306862
  C      -7.739334     -4.385272      8.484938
  C      -0.334227     -5.460221      6.993556
  C      -1.705081     -4.864834      6.664695
  C      -2.742315     -5.036694      7.793939
  C      -2.954208     -6.439319      8.385020
  C      -4.022911     -6.446159      9.452234
  C      -3.912343     -5.646557     10.599655
  C      -4.925318     -5.615677     11.555032
  C      -6.084153     -6.398487     11.409012
  C      -7.187937     -6.327793     12.389468
  C      -7.935194     -7.469527     12.725781
  C      -8.989923     -7.392589     13.633607
  C      -9.323582     -6.171160     14.223218
  C      -8.591753     -5.026767     13.897077
  C      -7.534882     -5.104884     12.990292
  C      -6.174737     -7.227255     10.280014
  C      -5.169195     -7.238753      9.316360
  H       0.473202     -2.889004      1.475969
  H      -0.057679     -1.314870      0.853311
  H      -0.521678     -2.792841     -0.006760
  H      -1.423617     -1.816324      2.759482
  H      -3.717549     -1.978339      1.825806
  H      -3.069653     -2.365841      0.231130
  H      -1.999399     -0.137218      0.068848
  H      -2.398917      0.213685      1.758424
  H      -4.734318      0.679754      2.443621
  H      -6.989559      1.426977      1.781635
  H      -7.425701      2.444817     -2.569550
  H      -9.704493      3.132474     -3.238664
  H     -11.655098      2.608383     -1.775649
  H     -11.294368      1.372500      0.360647
  H      -9.019682      0.657265      1.015947
  H      -6.033920      0.634586     -2.343873
  H      -3.770544     -0.089022     -1.679584
  H      -7.278865     -3.235793      2.397560
  H      -5.898426     -2.125746      2.196876
  H      -7.257180     -1.689015      3.256827
  H      -5.355283     -2.367587      4.637371
  H      -7.566290     -4.485349      4.632121
  H      -7.634101     -2.906672      5.400592
  H      -5.782196     -3.513905      6.941005
  H      -5.539763     -5.041051      6.089506
  H      -7.547392     -6.702266      6.010975
  H      -9.221119     -7.806103      7.446251
  H      -9.444251     -8.935457      9.385615
  H     -11.014300    -10.100789     10.901559
  H     -12.632143     -8.793137     12.276700
  H     -12.668318     -6.306537     12.101766
  H     -11.118276     -5.142988     10.566153
  H      -8.947876     -4.553756     10.257312
  H      -7.312457     -3.426267      8.789424
  H       0.391661     -5.221028      6.203771
  H       0.033955     -5.031747      7.936556
  H      -0.364481     -6.550677      7.117391
  H      -1.563382     -3.779835      6.563804
  H      -2.432415     -4.365301      8.611969
  H      -3.705741     -4.650300      7.429637
  H      -2.004033     -6.804500      8.808705
  H      -3.250666     -7.155492      7.604300
  H      -3.017225     -5.037967     10.751814
  H      -4.810410     -4.989356     12.441805
  H      -7.675397     -8.431228     12.280172
  H      -9.558057     -8.291358     13.877503
  H     -10.152151     -6.110683     14.930678
  H      -8.849948     -4.065849     14.346075
  H      -6.983700     -4.201191     12.722542
  H      -7.069712     -7.832317     10.132282
  H      -5.284606     -7.866892      8.429494
  N      -2.879073     -2.486789      4.740689
  N      -2.838359     -1.250026      5.188825
  H      -3.268673     -0.542958      4.588732
  H      -3.007348     -1.130292      6.189680
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673049063396
  N      -1.888632     -3.791154      2.336541
  C      -1.774495     -4.852028      1.334981
  C      -1.967431     -6.197686      2.004512
  N      -3.105066     -6.115097      2.953994
  C      -4.419447     -6.124195      2.265584
  C      -5.447417     -5.445221      3.149961
  N      -4.881631     -4.210730      3.703796
  Mo     -2.929742     -4.096399      3.988041
  N      -2.144684     -5.300695      5.331021
  C      -1.959414     -6.722458      5.023512
  C      -3.014857     -7.146685      4.019253
  H      -2.061878     -7.341275      5.926629
  H      -0.941453     -6.909727      4.635796
  H      -3.992330     -7.193252      4.519292
  H      -2.801290     -8.137005      3.582009
  H      -6.340879     -5.227515      2.544152
  H      -5.781094     -6.119590      3.961026
  H      -4.308244     -5.551136      1.335455
  H      -4.712684     -7.155659      2.006644
  H      -0.780150     -4.838729      0.861554
  H      -2.509958     -4.703433      0.521401
  H      -1.071406     -6.447769      2.587806
  H      -2.134533     -7.001559      1.268021
  C      -0.337684     -2.361581      0.966467
  C      -1.591642     -2.423283      1.838707
  C      -2.831371     -1.831630      1.150801
  C      -2.735058     -0.330544      0.837312
  C      -4.086866      0.211846      0.451680
  C      -4.994015      0.631342      1.434595
  C      -6.283538      1.038815      1.102579
  C      -6.718442      1.043702     -0.234267
  C      -8.094941      1.454726     -0.587091
  C      -8.360039      2.157601     -1.775452
  C      -9.659832      2.539540     -2.106246
  C     -10.723974      2.225419     -1.257127
  C     -10.475834      1.526497     -0.073180
  C      -9.175626      1.146491      0.258132
  C      -5.802198      0.639913     -1.220878
  C      -4.513285      0.231092     -0.882701
  C      -6.593246     -2.586826      2.877948
  C      -5.894889     -3.204935      4.094604
  C      -6.919899     -3.770231      5.090215
  C      -6.293539     -4.346033      6.365103
  C      -7.308374     -4.990167      7.271654
  C      -7.871230     -6.229749      6.935664
  C      -8.823718     -6.833379      7.750509
  C      -9.247483     -6.222156      8.944452
  C     -10.216070     -6.887260      9.842363
  C     -10.235225     -8.287993      9.967458
  C     -11.134681     -8.920158     10.824649
  C     -12.037891     -8.164783     11.576041
  C     -12.032152     -6.772561     11.461357
  C     -11.130773     -6.141254     10.606162
  C      -8.687298     -4.977151      9.275718
  C      -7.738452     -4.373835      8.452301
  C      -0.296194     -5.432099      7.015774
  C      -1.660372     -4.837560      6.658897
  C      -2.714614     -4.994203      7.772778
  C      -2.975749     -6.402081      8.328798
  C      -4.049038     -6.407477      9.391688
  C      -3.939111     -5.615328     10.544278
  C      -4.953240     -5.589371     11.498513
  C      -6.112708     -6.369888     11.346203
  C      -7.216864     -6.305061     12.326693
  C      -7.967316     -7.447751     12.652492
  C      -9.020317     -7.376575     13.562801
  C      -9.348296     -6.160190     14.165915
  C      -8.614389     -5.014586     13.848946
  C      -7.559682     -5.086821     12.939219
  C      -6.202762     -7.191532     10.212068
  C      -5.195972     -7.198143      9.249746
  H       0.501603     -2.883829      1.447171
  H      -0.041912     -1.313274      0.826099
  H      -0.500842     -2.794642     -0.030840
  H      -1.395592     -1.819915      2.738432
  H      -3.690362     -1.991511      1.821877
  H      -3.055835     -2.384319      0.223238
  H      -2.008250     -0.151745      0.031020
  H      -2.363337      0.200558      1.730427
  H      -4.681052      0.645716      2.482879
  H      -6.958880      1.382732      1.888123
  H      -7.534195      2.430784     -2.434788
  H      -9.841409      3.093175     -3.029097
  H     -11.740829      2.523887     -1.516605
  H     -11.300931      1.268461      0.593104
  H      -8.997333      0.578715      1.173500
  H      -6.113129      0.622214     -2.266987
  H      -3.826573     -0.089270     -1.670368
  H      -7.231231     -3.313148      2.354002
  H      -5.865841     -2.183130      2.161621
  H      -7.241948     -1.761482      3.204349
  H      -5.340581     -2.404878      4.606396
  H      -7.531130     -4.543615      4.597087
  H      -7.618485     -2.960172      5.353713
  H      -5.762075     -3.546887      6.907071
  H      -5.530516     -5.089505      6.081122
  H      -7.556506     -6.729984      6.015148
  H      -9.255007     -7.790652      7.452990
  H      -9.517269     -8.887285      9.404192
  H     -11.124870    -10.008071     10.912985
  H     -12.742104     -8.658269     12.247765
  H     -12.739504     -6.173927     12.038095
  H     -11.149824     -5.054356     10.511034
  H      -8.964749     -4.498635     10.216081
  H      -7.301848     -3.415626      8.745182
  H       0.442567     -5.204966      6.234427
  H       0.058099     -4.991183      7.958280
  H      -0.330102     -6.520586      7.154195
  H      -1.513938     -3.753999      6.547817
  H      -2.393154     -4.347275      8.605849
  H      -3.661179     -4.572152      7.402650
  H      -2.039447     -6.808440      8.746526
  H      -3.290803     -7.087110      7.527400
  H      -3.043324     -5.009450     10.702471
  H      -4.838554     -4.969222     12.389621
  H      -7.710919     -8.405690     12.196953
  H      -9.590724     -8.275967     13.799190
  H     -10.175487     -6.104156     14.875343
  H      -8.869067     -4.057373     14.307762
  H      -7.005717     -4.182464     12.679713
  H      -7.097483     -7.795381     10.059624
  H      -5.311205     -7.820480      8.358826
  N      -2.860661     -2.491249      4.716696
  N      -2.839668     -1.250238      5.153396
  H      -3.288225     -0.556446      4.551082
  H      -2.999133     -1.124103      6.154971
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673258210128
  N      -1.855649     -3.800424      2.331909
  C      -1.729557     -4.865480      1.336195
  C      -1.910326     -6.209375      2.012782
  N      -3.054183     -6.133820      2.955544
  C      -4.363277     -6.164900      2.258756
  C      -5.404013     -5.490720      3.130990
  N      -4.855704     -4.244429      3.675013
  Mo     -2.907816     -4.106120      3.976440
  N      -2.120901     -5.291133      5.335155
  C      -1.919412     -6.713472      5.040760
  C      -2.959643     -7.156123      4.029279
  H      -2.025436     -7.325810      5.948020
  H      -0.896044     -6.894659      4.663746
  H      -3.940826     -7.211538      4.521325
  H      -2.729446     -8.146759      3.601483
  H      -6.297194     -5.289741      2.518942
  H      -5.734585     -6.162617      3.945535
  H      -4.252996     -5.597649      1.324873
  H      -4.643093     -7.201691      2.005937
  H      -0.734809     -4.845561      0.863913
  H      -2.465266     -4.727843      0.520891
  H      -1.013963     -6.444066      2.602506
  H      -2.062049     -7.020002      1.280435
  C      -0.314385     -2.366763      0.953735
  C      -1.565218     -2.432720      1.830427
  C      -2.808921     -1.846668      1.144360
  C      -2.717595     -0.347056      0.821768
  C      -4.077782      0.195695      0.466908
  C      -4.960982      0.613314      1.471985
  C      -6.258234      1.020221      1.172077
  C      -6.726297      1.023031     -0.153449
  C      -8.113881      1.426218     -0.469358
  C      -8.415122      2.133375     -1.646511
  C      -9.726458      2.505813     -1.941075
  C     -10.765444      2.177603     -1.066396
  C     -10.481110      1.474313      0.106568
  C      -9.169695      1.103845      0.401818
  C      -5.834350      0.621710     -1.162946
  C      -4.536240      0.216034     -0.856908
  C      -6.569950     -2.644129      2.805531
  C      -5.884277     -3.243913      4.038041
  C      -6.919354     -3.812030      5.021062
  C      -6.307393     -4.375629      6.308197
  C      -7.333921     -4.999157      7.216467
  C      -7.917679     -6.230157      6.885020
  C      -8.869300     -6.820930      7.709759
  C      -9.272095     -6.204943      8.908722
  C     -10.239879     -6.859693      9.815141
  C     -10.285184     -8.261232      9.924661
  C     -11.185027     -8.885605     10.786706
  C     -12.061351     -8.121786     11.561001
  C     -12.027877     -6.728644     11.463932
  C     -11.127351     -6.104990     10.602082
  C      -8.694875     -4.965918      9.232404
  C      -7.746262     -4.375472      8.399178
  C      -0.283933     -5.404942      7.034963
  C      -1.640949     -4.807765      6.657286
  C      -2.703892     -4.942361      7.765014
  C      -3.019853     -6.352460      8.283973
  C      -4.089170     -6.356868      9.351889
  C      -3.969284     -5.575653     10.511021
  C      -4.976569     -5.555774     11.472641
  C      -6.139955     -6.330472     11.321186
  C      -7.237052     -6.270113     12.310489
  C      -7.998353     -7.409344     12.622554
  C      -9.044795     -7.341252     13.540574
  C      -9.354891     -6.131511     14.165780
  C      -8.609958     -4.989208     13.863020
  C      -7.561857     -5.058354     12.945490
  C      -6.241165     -7.140231     10.179576
  C      -5.239818     -7.142498      9.211293
  H       0.531062     -2.880207      1.433153
  H      -0.027328     -1.316840      0.807281
  H      -0.478030     -2.805824     -0.040910
  H      -1.369427     -1.825674      2.727788
  H      -3.664552     -2.003726      1.820158
  H      -3.036453     -2.406572      0.221810
  H      -2.009625     -0.172641     -0.001952
  H      -2.324440      0.186416      1.704283
  H      -4.622816      0.624792      2.512681
  H      -6.915365      1.364381      1.972882
  H      -7.608402      2.417014     -2.325207
  H      -9.937248      3.062528     -2.855830
  H     -11.791200      2.468674     -1.297769
  H     -11.286881      1.206125      0.792217
  H      -8.961064      0.533151      1.309070
  H      -6.172214      0.602194     -2.200683
  H      -3.868354     -0.102866     -1.661105
  H      -7.182958     -3.384704      2.271645
  H      -5.836804     -2.226870      2.103010
  H      -7.241438     -1.831010      3.115946
  H      -5.346843     -2.434043      4.552620
  H      -7.515800     -4.593967      4.523027
  H      -7.628540     -3.006976      5.271310
  H      -5.772347     -3.573774      6.842540
  H      -5.548539     -5.129227      6.040146
  H      -7.617419     -6.736192      5.963005
  H      -9.313885     -7.773944      7.418755
  H      -9.585832     -8.868654      9.347045
  H     -11.195431     -9.974543     10.862070
  H     -12.765876     -8.609181     12.236826
  H     -12.712007     -6.122666     12.060697
  H     -11.125847     -5.016772     10.520690
  H      -8.957802     -4.482625     10.174526
  H      -7.291966     -3.424846      8.689553
  H       0.464009     -5.196310      6.257295
  H       0.062917     -4.948418      7.972686
  H      -0.324562     -6.490278      7.193770
  H      -1.485502     -3.726971      6.531623
  H      -2.359105     -4.324454      8.610532
  H      -3.632625     -4.477460      7.399759
  H      -2.098293     -6.808360      8.684028
  H      -3.363608     -6.998503      7.461950
  H      -3.070151     -4.975590     10.671017
  H      -4.852492     -4.945572     12.369231
  H      -7.756532     -8.362282     12.149114
  H      -9.623747     -8.237876     13.766420
  H     -10.178217     -6.077444     14.879772
  H      -8.851600     -4.036582     14.338147
  H      -6.999168     -4.156218     12.697493
  H      -7.139979     -7.737766     10.025625
  H      -5.364633     -7.754646      8.314566
  N      -2.865065     -2.494493      4.693428
  N      -2.860730     -1.250738      5.121798
  H      -3.318780     -0.567373      4.514348
  H      -3.024370     -1.120605      6.122158
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673474986239
  N      -1.829139     -3.793041      2.334893
  C      -1.684059     -4.854925      1.338353
  C      -1.851668     -6.201833      2.012122
  N      -3.004107     -6.143456      2.945527
  C      -4.307793     -6.193350      2.239614
  C      -5.363435     -5.532989      3.105011
  N      -4.835994     -4.277905      3.649299
  Mo     -2.893144     -4.114815      3.969111
  N      -2.103296     -5.290472      5.334170
  C      -1.877670     -6.708905      5.039106
  C      -2.902766     -7.165398      4.018589
  H      -1.982345     -7.324488      5.944218
  H      -0.848728     -6.874221      4.669887
  H      -3.887197     -7.237094      4.502132
  H      -2.653100     -8.151617      3.591611
  H      -6.256645     -5.346295      2.488422
  H      -5.688709     -6.208729      3.918542
  H      -4.199627     -5.624488      1.306381
  H      -4.571230     -7.233945      1.985073
  H      -0.687271     -4.822120      0.871195
  H      -2.417115     -4.725116      0.519273
  H      -0.956837     -6.423390      2.609326
  H      -1.984616     -7.014230      1.278069
  C      -0.298205     -2.338405      0.966324
  C      -1.550455     -2.420980      1.839433
  C      -2.797401     -1.844932      1.150861
  C      -2.717781     -0.344525      0.827372
  C      -4.084460      0.190967      0.486109
  C      -4.959034      0.606338      1.499915
  C      -6.260613      1.008773      1.213010
  C      -6.742133      1.007365     -0.107902
  C      -8.133365      1.407508     -0.411331
  C      -8.446549      2.111871     -1.586959
  C      -9.761443      2.479937     -1.870875
  C     -10.791858      2.150078     -0.986842
  C     -10.495670      1.449336      0.184747
  C      -9.180764      1.083030      0.469312
  C      -5.859318      0.607946     -1.125901
  C      -4.556442      0.208072     -0.832855
  C      -6.558399     -2.705468      2.747272
  C      -5.879975     -3.286370      3.992405
  C      -6.918213     -3.857567      4.970043
  C      -6.313102     -4.399931      6.269826
  C      -7.345824     -5.002284      7.185690
  C      -7.947026     -6.228284      6.866704
  C      -8.902135     -6.799900      7.700707
  C      -9.290426     -6.170272      8.897611
  C     -10.262185     -6.806920      9.812550
  C     -10.329275     -8.207362      9.926448
  C     -11.234794     -8.815107     10.794258
  C     -12.094577     -8.035582     11.571490
  C     -12.037753     -6.643441     11.471908
  C     -11.132743     -6.036444     10.602831
  C      -8.696431     -4.935961      9.208008
  C      -7.745079     -4.363905      8.364943
  C      -0.281767     -5.398527      7.051939
  C      -1.632241     -4.798426      6.656288
  C      -2.704848     -4.920829      7.755870
  C      -3.070316     -6.332753      8.232947
  C      -4.127629     -6.340030      9.313135
  C      -3.991597     -5.572253     10.479496
  C      -4.986718     -5.561236     11.454012
  C      -6.153612     -6.331903     11.309191
  C      -7.238557     -6.278957     12.312446
  C      -7.999644     -7.419088     12.621685
  C      -9.036290     -7.357230     13.551025
  C      -9.336940     -6.152896     14.190842
  C      -8.591307     -5.009959     13.892445
  C      -7.552669     -5.072953     12.963801
  C      -6.271076     -7.128032     10.159524
  C      -5.282154     -7.121138      9.178696
  H       0.552900     -2.841574      1.446639
  H      -0.024632     -1.284576      0.822078
  H      -0.453980     -2.778038     -0.029339
  H      -1.363854     -1.814663      2.739483
  H      -3.652942     -2.008763      1.824983
  H      -3.018495     -2.408332      0.228786
  H      -2.019342     -0.166892     -0.003667
  H      -2.318255      0.191196      1.705652
  H      -4.609315      0.622133      2.536805
  H      -6.910862      1.353978      2.018944
  H      -7.646207      2.395584     -2.273157
  H      -9.982051      3.034422     -2.784661
  H     -11.820408      2.437658     -1.210042
  H     -11.295213      1.179798      0.877130
  H      -8.961807      0.514415      1.375449
  H      -6.207663      0.587877     -2.160139
  H      -3.894897     -0.107445     -1.643568
  H      -7.146725     -3.460661      2.206007
  H      -5.823666     -2.273319      2.055420
  H      -7.252241     -1.906331      3.044610
  H      -5.358316     -2.465694      4.506280
  H      -7.500064     -4.651463      4.473689
  H      -7.639138     -3.058664      5.205850
  H      -5.777845     -3.589788      6.791342
  H      -5.554760     -5.160541      6.019960
  H      -7.658518     -6.746023      5.947440
  H      -9.360785     -7.749046      7.419137
  H      -9.642526     -8.828082      9.347877
  H     -11.262361     -9.903587     10.872081
  H     -12.803226     -8.509819     12.252362
  H     -12.707001     -6.024845     12.072417
  H     -11.113461     -4.948476     10.520007
  H      -8.947920     -4.441722     10.147577
  H      -7.278080     -3.416695      8.645953
  H       0.474951     -5.201809      6.279741
  H       0.057340     -4.932962      7.987976
  H      -0.328474     -6.481829      7.222435
  H      -1.469818     -3.719257      6.525059
  H      -2.340848     -4.336211      8.616702
  H      -3.615626     -4.414984      7.398592
  H      -2.162711     -6.837701      8.605897
  H      -3.446852     -6.934418      7.391770
  H      -3.089770     -4.975498     10.635920
  H      -4.849482     -4.961107     12.355436
  H      -7.766138     -8.368020     12.136246
  H      -9.616004     -8.254091     13.773370
  H     -10.153142     -6.103582     14.913314
  H      -8.825488     -4.061354     14.379188
  H      -6.991054     -4.169502     12.718275
  H      -7.174359     -7.719413     10.007814
  H      -5.420612     -7.722273      8.276478
  N      -2.878026     -2.503199      4.687588
  N      -2.890919     -1.260540      5.118850
  H      -3.361375     -0.583220      4.514008
  H      -3.055730     -1.135605      6.119702
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673658888713
  N      -1.813422     -3.779653      2.346439
  C      -1.650764     -4.840587      1.351495
  C      -1.812397     -6.188437      2.024778
  N      -2.975546     -6.141430      2.944951
  C      -4.272459     -6.200552      2.227244
  C      -5.340420     -5.549913      3.085626
  N      -4.827968     -4.290057      3.632940
  Mo     -2.889735     -4.113241      3.970903
  N      -2.103406     -5.285645      5.341097
  C      -1.866767     -6.702537      5.049079
  C      -2.877730     -7.164366      4.016989
  H      -1.980191     -7.318461      5.953038
  H      -0.832915     -6.862856      4.691920
  H      -3.867092     -7.244336      4.489005
  H      -2.615166     -8.147621      3.591001
  H      -6.232153     -5.371946      2.464390
  H      -5.663726     -6.228944      3.897184
  H      -4.161607     -5.629056      1.295901
  H      -4.525435     -7.242643      1.968624
  H      -0.650734     -4.799872      0.891988
  H      -2.378617     -4.717185      0.526739
  H      -0.922230     -6.398180      2.632997
  H      -1.926576     -7.003423      1.290362
  C      -0.293756     -2.308768      0.982637
  C      -1.546090     -2.404702      1.854187
  C      -2.796631     -1.839855      1.162760
  C      -2.727167     -0.340256      0.831789
  C      -4.096731      0.186936      0.489556
  C      -4.967633      0.620394      1.499431
  C      -6.269761      1.020102      1.210261
  C      -6.755180      0.997299     -0.109396
  C      -8.143826      1.401979     -0.419132
  C      -8.451069      2.084288     -1.609206
  C      -9.762677      2.457266     -1.901249
  C     -10.795706      2.154730     -1.010790
  C     -10.505515      1.476445      0.175634
  C      -9.193804      1.104949      0.468192
  C      -5.876825      0.577298     -1.122784
  C      -4.573535      0.181024     -0.827518
  C      -6.558001     -2.736744      2.714219
  C      -5.882476     -3.306143      3.965818
  C      -6.919752     -3.881420      4.942139
  C      -6.314321     -4.413858      6.246354
  C      -7.347463     -4.998187      7.173863
  C      -7.979148     -6.210413      6.860022
  C      -8.934903     -6.763646      7.705650
  C      -9.292982     -6.130300      8.910213
  C     -10.266474     -6.749615      9.834970
  C     -10.366455     -8.148828      9.941099
  C     -11.277254     -8.739940     10.814869
  C     -12.108067     -7.944860     11.607807
  C     -12.015740     -6.554056     11.518483
  C     -11.107394     -5.963714     10.641477
  C      -8.668290     -4.910368      9.215675
  C      -7.717240     -4.355627      8.360613
  C      -0.286205     -5.387238      7.066621
  C      -1.634488     -4.787585      6.661842
  C      -2.710769     -4.907530      7.757141
  C      -3.109471     -6.322141      8.193533
  C      -4.154731     -6.342116      9.285309
  C      -4.017840     -5.576376     10.452920
  C      -5.002765     -5.583668     11.438080
  C      -6.159885     -6.370740     11.303382
  C      -7.234736     -6.336449     12.318181
  C      -7.975371     -7.488592     12.632589
  C      -9.002550     -7.445041     13.573259
  C      -9.315289     -6.247116     14.219075
  C      -8.589401     -5.092563     13.916868
  C      -7.559598     -5.137431     12.977370
  C      -6.277903     -7.163907     10.151567
  C      -5.299825     -7.138605      9.160489
  H       0.563921     -2.799273      1.464350
  H      -0.034144     -1.251766      0.835960
  H      -0.443267     -2.752797     -0.012050
  H      -1.366817     -1.797730      2.755472
  H      -3.652013     -2.008085      1.835923
  H      -3.011621     -2.409794      0.243142
  H      -2.032535     -0.165105     -0.002911
  H      -2.327036      0.203175      1.704926
  H      -4.612682      0.658032      2.533899
  H      -6.916702      1.382373      2.011294
  H      -7.648084      2.345942     -2.300822
  H      -9.978840      2.994567     -2.826287
  H     -11.821779      2.446168     -1.240288
  H     -11.307742      1.228246      0.872880
  H      -8.979055      0.554181      1.386215
  H      -6.228784      0.541393     -2.155285
  H      -3.914767     -0.148314     -1.635027
  H      -7.124630     -3.502441      2.164788
  H      -5.825108     -2.286969      2.031664
  H      -7.271404     -1.952712      3.005768
  H      -5.370739     -2.478737      4.478992
  H      -7.495110     -4.680325      4.446377
  H      -7.646176     -3.086508      5.174176
  H      -5.773198     -3.600628      6.757007
  H      -5.559995     -5.181738      6.004240
  H      -7.716302     -6.732343      5.935386
  H      -9.419105     -7.700957      7.426998
  H      -9.702480     -8.783147      9.350825
  H     -11.331296     -9.827927     10.885242
  H     -12.820053     -8.405936     12.294210
  H     -12.659130     -5.922973     12.133827
  H     -11.060711     -4.875908     10.567551
  H      -8.895546     -4.413372     10.160018
  H      -7.228832     -3.418336      8.638362
  H       0.473516     -5.200293      6.295001
  H       0.050240     -4.911806      7.998575
  H      -0.335021     -6.468604      7.249010
  H      -1.469252     -3.709306      6.527200
  H      -2.332100     -4.352686      8.630932
  H      -3.608799     -4.371108      7.412249
  H      -2.212316     -6.865442      8.537651
  H      -3.510558     -6.882446      7.334908
  H      -3.124619     -4.965384     10.602788
  H      -4.864104     -4.984051     12.339647
  H      -7.733174     -8.433040     12.142574
  H      -9.566575     -8.350956     13.798785
  H     -10.124376     -6.212214     14.950365
  H      -8.832245     -4.148987     14.409070
  H      -7.015042     -4.224424     12.728708
  H      -7.175530     -7.765386     10.004557
  H      -5.439891     -7.738095      8.257345
  N      -2.892043     -2.502763      4.692306
  N      -2.909051     -1.262281      5.130825
  H      -3.387239     -0.585200      4.531711
  H      -3.075379     -1.145170      6.132533
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673757060622
  N      -1.778417     -3.792212      2.334453
  C      -1.594664     -4.850905      1.341031
  C      -1.739915     -6.199992      2.015867
  N      -2.910476     -6.170555      2.927302
  C      -4.201228     -6.250523      2.200077
  C      -5.285501     -5.613389      3.048449
  N      -4.796061     -4.343980      3.595353
  Mo     -2.863754     -4.139562      3.949887
  N      -2.068217     -5.297958      5.326627
  C      -1.808490     -6.711976      5.040836
  C      -2.804722     -7.190729      4.001699
  H      -1.920507     -7.327479      5.945373
  H      -0.769543     -6.857799      4.692936
  H      -3.795906     -7.284469      4.466309
  H      -2.524503     -8.170496      3.578845
  H      -6.175179     -5.451042      2.420297
  H      -5.603875     -6.293869      3.860619
  H      -4.092093     -5.679878      1.268070
  H      -4.436375     -7.296990      1.942431
  H      -0.592323     -4.796072      0.888023
  H      -2.319045     -4.739060      0.511600
  H      -0.851469     -6.393629      2.631556
  H      -1.835238     -7.018193      1.282250
  C      -0.277646     -2.301480      0.968949
  C      -1.522415     -2.413073      1.849231
  C      -2.783580     -1.851494      1.174985
  C      -2.727840     -0.349459      0.854145
  C      -4.107378      0.173016      0.548132
  C      -4.954680      0.600275      1.580559
  C      -6.265733      0.993973      1.325420
  C      -6.783503      0.974434      0.017962
  C      -8.180502      1.375855     -0.257039
  C      -8.517760      2.059892     -1.438005
  C      -9.836296      2.432515     -1.697137
  C     -10.846869      2.127935     -0.782013
  C     -10.526766      1.448394      0.396107
  C      -9.207922      1.077535      0.655787
  C      -5.928730      0.560534     -1.018007
  C      -4.617189      0.167897     -0.756424
  C      -6.531354     -2.816439      2.645557
  C      -5.865130     -3.369153      3.909737
  C      -6.908079     -3.944544      4.880284
  C      -6.313371     -4.461370      6.195474
  C      -7.354469     -5.028615      7.124833
  C      -7.996941     -6.238197      6.822265
  C      -8.962125     -6.772270      7.669956
  C      -9.319401     -6.122064      8.865561
  C     -10.299974     -6.723182      9.794709
  C     -10.405197     -8.120090      9.923384
  C     -11.322258     -8.693592     10.802592
  C     -12.154457     -7.882729     11.578002
  C     -12.057552     -6.493946     11.465555
  C     -11.142431     -5.921365     10.583791
  C      -8.683820     -4.905082      9.159755
  C      -7.723505     -4.369590      8.302869
  C      -0.265145     -5.382471      7.070526
  C      -1.610322     -4.787527      6.646913
  C      -2.696577     -4.894025      7.733240
  C      -3.118778     -6.302304      8.165768
  C      -4.165619     -6.307689      9.256465
  C      -4.047349     -5.503322     10.399700
  C      -5.034607     -5.499309     11.382492
  C      -6.177038     -6.310311     11.268987
  C      -7.257893     -6.258706     12.275918
  C      -7.985203     -7.410175     12.622263
  C      -9.018962     -7.350554     13.554984
  C      -9.350970     -6.137173     14.161408
  C      -8.638157     -4.983296     13.827247
  C      -7.602961     -5.043939     12.894635
  C      -6.275853     -7.142301     10.142787
  C      -5.294593     -7.130452      9.154694
  H       0.587573     -2.788058      1.441028
  H      -0.027589     -1.241494      0.827345
  H      -0.431152     -2.740070     -0.027536
  H      -1.339807     -1.812219      2.753892
  H      -3.629690     -2.029674      1.857379
  H      -3.006109     -2.416447      0.254081
  H      -2.053314     -0.164977      0.005012
  H      -2.310074      0.189578      1.721616
  H      -4.573366      0.639441      2.605401
  H      -6.894009      1.349328      2.144189
  H      -7.732469      2.324360     -2.148379
  H     -10.075203      2.971807     -2.615405
  H     -11.878443      2.419230     -0.985524
  H     -11.311125      1.198716      1.112861
  H      -8.971068      0.526029      1.567853
  H      -6.306114      0.525499     -2.041477
  H      -3.977949     -0.157789     -1.580977
  H      -7.077969     -3.593359      2.091919
  H      -5.795552     -2.359227      1.970949
  H      -7.260825     -2.041899      2.922700
  H      -5.367179     -2.531959      4.420566
  H      -7.474479     -4.750405      4.385530
  H      -7.641294     -3.151820      5.097974
  H      -5.774513     -3.642209      6.699044
  H      -5.558729     -5.233884      5.969918
  H      -7.736467     -6.773733      5.904779
  H      -9.456346     -7.706681      7.398548
  H      -9.741194     -8.766140      9.346004
  H     -11.380371     -9.780042     10.890685
  H     -12.871271     -8.330085     12.268418
  H     -12.703036     -5.850575     12.065876
  H     -11.092055     -4.835087     10.491899
  H      -8.908880     -4.395230     10.097782
  H      -7.228122     -3.433395      8.572121
  H       0.499223     -5.210057      6.300060
  H       0.066956     -4.890750      7.995509
  H      -0.316411     -6.460517      7.271391
  H      -1.442993     -3.710953      6.501501
  H      -2.318798     -4.342560      8.609328
  H      -3.584622     -4.346591      7.379995
  H      -2.231849     -6.863152      8.509005
  H      -3.528009     -6.852743      7.304546
  H      -3.168303     -4.868462     10.532210
  H      -4.911156     -4.867198     12.263932
  H      -7.726940     -8.366583     12.164318
  H      -9.572805     -8.256394     13.805420
  H     -10.164199     -6.090199     14.887410
  H      -8.895532     -4.028189     14.288844
  H      -7.068997     -4.131906     12.620494
  H      -7.162358     -7.763995     10.011781
  H      -5.420808     -7.759747      8.270040
  N      -2.893902     -2.528150      4.668085
  N      -2.931432     -1.286027      5.101774
  H      -3.427726     -0.621363      4.503413
  H      -3.093815     -1.168208      6.104103
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673833001953
  N      -1.769403     -3.792556      2.331348
  C      -1.572561     -4.852881      1.342400
  C      -1.711855     -6.200475      2.021693
  N      -2.888537     -6.177605      2.924973
  C      -4.174494     -6.263987      2.189546
  C      -5.267273     -5.631606      3.030510
  N      -4.788405     -4.358001      3.576996
  Mo     -2.859788     -4.144306      3.942900
  N      -2.068250     -5.298491      5.326407
  C      -1.801913     -6.712586      5.048498
  C      -2.785322     -7.197396      4.000088
  H      -1.923313     -7.325218      5.953883
  H      -0.758717     -6.857216      4.713293
  H      -3.779987     -7.297688      4.455139
  H      -2.494931     -8.175164      3.579584
  H      -6.154168     -5.476390      2.396818
  H      -5.585026     -6.311770      3.843150
  H      -4.062361     -5.693765      1.257778
  H      -4.403194     -7.311801      1.931399
  H      -0.567741     -4.792798      0.895470
  H      -2.292283     -4.748962      0.507931
  H      -0.826320     -6.382918      2.645023
  H      -1.794236     -7.022874      1.291147
  C      -0.282339     -2.297379      0.955624
  C      -1.519767     -2.412237      1.845588
  C      -2.787638     -1.852640      1.182057
  C      -2.735725     -0.352237      0.854251
  C      -4.117582      0.168169      0.556475
  C      -4.943978      0.636654      1.587571
  C      -6.257046      1.029838      1.341577
  C      -6.797705      0.969099      0.044938
  C      -8.195844      1.372937     -0.220849
  C      -8.545856      2.018516     -1.419809
  C      -9.864504      2.396391     -1.670393
  C     -10.862591      2.135667     -0.728400
  C     -10.529701      1.494965      0.467822
  C      -9.210659      1.119009      0.718926
  C      -5.963885      0.512192     -0.990522
  C      -4.650577      0.119970     -0.738184
  C      -6.537678     -2.848536      2.621195
  C      -5.864376     -3.388832      3.887090
  C      -6.901228     -3.966357      4.862865
  C      -6.302083     -4.471090      6.180351
  C      -7.340266     -5.032814      7.116590
  C      -7.998546     -6.234221      6.814798
  C      -8.966197     -6.758978      7.665747
  C      -9.311235     -6.107032      8.863927
  C     -10.302027     -6.693074      9.791910
  C     -10.433325     -8.087908      9.918213
  C     -11.362623     -8.645461     10.794995
  C     -12.181134     -7.820442     11.570096
  C     -12.058852     -6.433546     11.459281
  C     -11.131583     -5.876900     10.580014
  C      -8.656906     -4.900470      9.159617
  C      -7.693906     -4.374574      8.299810
  C      -0.258894     -5.360641      7.067838
  C      -1.609999     -4.779320      6.643634
  C      -2.694185     -4.889660      7.731945
  C      -3.093957     -6.298383      8.184816
  C      -4.150863     -6.303360      9.265921
  C      -4.058937     -5.480463     10.398080
  C      -5.055632     -5.481459     11.371732
  C      -6.183000     -6.312829     11.257914
  C      -7.271646     -6.270319     12.256526
  C      -7.984009     -7.430388     12.605398
  C      -9.023290     -7.380999     13.532758
  C      -9.375869     -6.169518     14.131413
  C      -8.678297     -5.007156     13.794308
  C      -7.638140     -5.057479     12.866578
  C      -6.257448     -7.159415     10.140469
  C      -5.265541     -7.145645      9.163563
  H       0.588873     -2.778353      1.422323
  H      -0.038429     -1.236674      0.808881
  H      -0.441682     -2.739781     -0.038298
  H      -1.331000     -1.812146      2.749546
  H      -3.626386     -2.028550      1.873983
  H      -3.019534     -2.421578      0.265869
  H      -2.068077     -0.171759     -0.001348
  H      -2.311370      0.191548      1.715412
  H      -4.543740      0.711470      2.603015
  H      -6.868764      1.416502      2.158698
  H      -7.769622      2.249941     -2.151330
  H     -10.113144      2.905882     -2.602985
  H     -11.894332      2.431132     -0.924909
  H     -11.304375      1.280040      1.206039
  H      -8.964351      0.598257      1.646457
  H      -6.360082      0.442283     -2.005032
  H      -4.028605     -0.240550     -1.561503
  H      -7.075190     -3.633797      2.070662
  H      -5.807915     -2.385358      1.944357
  H      -7.275913     -2.081613      2.896190
  H      -5.370912     -2.545004      4.391292
  H      -7.463841     -4.777733      4.372704
  H      -7.639034     -3.176925      5.077369
  H      -5.766279     -3.645440      6.676646
  H      -5.544184     -5.241956      5.960600
  H      -7.751165     -6.770258      5.894047
  H      -9.475670     -7.684798      7.392702
  H      -9.780803     -8.745359      9.340628
  H     -11.441049     -9.730768     10.881311
  H     -12.907531     -8.255447     12.258348
  H     -12.693833     -5.778923     12.058718
  H     -11.061803     -4.791638     10.488774
  H      -8.871178     -4.389870     10.099784
  H      -7.185805     -3.445548      8.570306
  H       0.500906     -5.191600      6.292092
  H       0.073915     -4.856864      7.985971
  H      -0.302532     -6.436933      7.280188
  H      -1.451658     -3.702367      6.491921
  H      -2.327371     -4.319636      8.600686
  H      -3.591215     -4.362178      7.371299
  H      -2.200744     -6.838044      8.545147
  H      -3.483741     -6.871424      7.329465
  H      -3.192897     -4.828401     10.531070
  H      -4.950731     -4.836512     12.246235
  H      -7.708802     -8.385739     12.155033
  H      -9.564855     -8.293718     13.785644
  H     -10.193019     -6.130593     14.853421
  H      -8.951544     -4.053436     14.249609
  H      -7.116098     -4.139016     12.590885
  H      -7.132204     -7.797167     10.008101
  H      -5.371767     -7.789179      8.286526
  N      -2.895951     -2.533927      4.662746
  N      -2.921033     -1.295868      5.110337
  H      -3.431068     -0.625437      4.529948
  H      -3.068796     -1.190392      6.116506
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673910837636
  N      -1.723289     -3.796636      2.323131
  C      -1.515239     -4.859652      1.339561
  C      -1.645690     -6.205416      2.024493
  N      -2.827016     -6.188634      2.922071
  C      -4.108504     -6.287143      2.179964
  C      -5.209806     -5.658168      3.011849
  N      -4.742403     -4.377528      3.551792
  Mo     -2.818536     -4.150593      3.930799
  N      -2.026429     -5.294645      5.323087
  C      -1.752178     -6.709148      5.055274
  C      -2.723578     -7.204335      4.000855
  H      -1.878972     -7.317399      5.963308
  H      -0.705247     -6.851441      4.730478
  H      -3.720817     -7.311218      4.448913
  H      -2.422941     -8.181140      3.585505
  H      -6.094177     -5.513565      2.372267
  H      -5.526307     -6.335229      3.827575
  H      -3.995215     -5.720831      1.246006
  H      -4.328654     -7.337912      1.926177
  H      -0.509553     -4.793400      0.895475
  H      -2.232684     -4.765283      0.501918
  H      -0.761467     -6.376629      2.653124
  H      -1.717438     -7.032255      1.297820
  C      -0.262237     -2.292114      0.926402
  C      -1.487069     -2.415400      1.832061
  C      -2.768446     -1.866876      1.185663
  C      -2.735699     -0.367883      0.850073
  C      -4.131192      0.138619      0.595222
  C      -4.917063      0.629279      1.647024
  C      -6.243448      1.003401      1.447192
  C      -6.839399      0.899051      0.178211
  C      -8.252887      1.278795     -0.036340
  C      -8.663673      1.886427     -1.235926
  C      -9.997064      2.240978     -1.438166
  C     -10.949324      1.994261     -0.446152
  C     -10.555776      1.390954      0.750969
  C      -9.222070      1.038315      0.953648
  C      -6.045998      0.421020     -0.879561
  C      -4.718851      0.048888     -0.673662
  C      -6.488536     -2.881657      2.565355
  C      -5.824150     -3.408861      3.841784
  C      -6.867725     -3.982721      4.811344
  C      -6.281662     -4.476727      6.138096
  C      -7.334132     -5.018133      7.070131
  C      -8.006714     -6.212633      6.773101
  C      -8.989097     -6.716298      7.619904
  C      -9.336292     -6.048647      8.808758
  C     -10.349220     -6.608350      9.729174
  C     -10.512293     -7.999074      9.862416
  C     -11.463014     -8.530810     10.732219
  C     -12.272835     -7.683591     11.492319
  C     -12.120910     -6.300271     11.372937
  C     -11.171125     -5.769420     10.501609
  C      -8.665674     -4.849874      9.100616
  C      -7.687476     -4.345656      8.244942
  C      -0.226347     -5.351720      7.074302
  C      -1.571156     -4.765665      6.637798
  C      -2.661539     -4.864090      7.720261
  C      -3.087236     -6.270490      8.156242
  C      -4.153289     -6.273300      9.228760
  C      -4.062153     -5.464711     10.370955
  C      -5.066131     -5.467539     11.337272
  C      -6.201531     -6.284627     11.204637
  C      -7.296484     -6.243093     12.196430
  C      -8.032076     -7.397187     12.515820
  C      -9.077904     -7.348274     13.435982
  C      -9.412623     -6.143512     14.058016
  C      -8.691985     -4.987130     13.750114
  C      -7.646351     -5.036745     12.828648
  C      -6.276717     -7.115842     10.075485
  C      -5.276285     -7.102298      9.107612
  H       0.619368     -2.762414      1.384371
  H      -0.030924     -1.229586      0.772496
  H      -0.429261     -2.740259     -0.063723
  H      -1.291613     -1.812418      2.732902
  H      -3.593237     -2.044345      1.893517
  H      -3.013060     -2.443080      0.277323
  H      -2.095482     -0.185446     -0.025905
  H      -2.290261      0.182346      1.696360
  H      -4.473832      0.737635      2.641468
  H      -6.823271      1.407194      2.279192
  H      -7.923334      2.106971     -2.007119
  H     -10.293189      2.721077     -2.372473
  H     -11.992608      2.271399     -0.604760
  H     -11.294283      1.187207      1.528380
  H      -8.928453      0.546457      1.883278
  H      -6.485261      0.317209     -1.873258
  H      -4.129853     -0.331014     -1.512349
  H      -7.015737     -3.674284      2.015356
  H      -5.754813     -2.419483      1.892222
  H      -7.233761     -2.117140      2.827273
  H      -5.337958     -2.558915      4.342852
  H      -7.424036     -4.798776      4.321491
  H      -7.609488     -3.193308      5.012601
  H      -5.744774     -3.649004      6.629899
  H      -5.526944     -5.254797      5.934183
  H      -7.758982     -6.760539      5.859551
  H      -9.509393     -7.636976      7.349975
  H      -9.867421     -8.673931      9.296431
  H     -11.565393     -9.613637     10.824577
  H     -13.016549     -8.098644     12.174361
  H     -12.751028     -5.628175     11.958196
  H     -11.078490     -4.686520     10.402752
  H      -8.880742     -4.327462     10.034072
  H      -7.166629     -3.422639      8.512003
  H       0.538031     -5.196949      6.300073
  H       0.106031     -4.839763      7.987913
  H      -0.278857     -6.425188      7.298369
  H      -1.406137     -3.690523      6.479786
  H      -2.290240     -4.306644      8.595296
  H      -3.548333     -4.319511      7.358023
  H      -2.205789     -6.829033      8.516899
  H      -3.478470     -6.827772      7.291031
  H      -3.190585     -4.823642     10.519239
  H      -4.960611     -4.834988     12.220631
  H      -7.770073     -8.347746     12.047886
  H      -9.637689     -8.256182     13.665895
  H     -10.234660     -6.104721     14.774393
  H      -8.951981     -4.038160     14.222765
  H      -7.106536     -4.122173     12.575379
  H      -7.157502     -7.741258      9.927338
  H      -5.382702     -7.733511      8.221707
  N      -2.863714     -2.539698      4.648431
  N      -2.883907     -1.303899      5.102533
  H      -3.414827     -0.634690      4.539371
  H      -3.008828     -1.205233      6.112533
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.673986162882
  N      -1.690560     -3.807000      2.310962
  C      -1.474809     -4.873249      1.332721
  C      -1.597886     -6.217135      2.023216
  N      -2.780937     -6.204057      2.918974
  C      -4.060005     -6.314812      2.174046
  C      -5.167316     -5.687580      2.998641
  N      -4.708653     -4.400500      3.531143
  Mo     -2.788213     -4.160588      3.917111
  N      -1.987525     -5.293485      5.314070
  C      -1.707651     -6.708601      5.056002
  C      -2.674054     -7.214096      4.002157
  H      -1.834319     -7.311599      5.967642
  H      -0.659084     -6.848965      4.735347
  H      -3.671547     -7.324299      4.449256
  H      -2.367988     -8.191052      3.591317
  H      -6.050075     -5.552265      2.354733
  H      -5.482277     -6.360598      3.818172
  H      -3.947620     -5.753658      1.236920
  H      -4.272926     -7.368554      1.926329
  H      -0.468708     -4.802878      0.890135
  H      -2.191009     -4.787031      0.492969
  H      -0.713480     -6.380464      2.653792
  H      -1.664617     -7.047310      1.299954
  C      -0.248810     -2.300065      0.894446
  C      -1.462078     -2.425524      1.814552
  C      -2.752552     -1.882567      1.182788
  C      -2.731344     -0.384467      0.841077
  C      -4.136861      0.114561      0.630766
  C      -4.877465      0.635501      1.700542
  C      -6.213998      0.996690      1.549186
  C      -6.866739      0.846491      0.313444
  C      -8.291117      1.210699      0.151477
  C      -8.760916      1.773137     -1.048503
  C     -10.104863      2.111926     -1.201985
  C     -11.009241      1.894273     -0.159558
  C     -10.556925      1.335524      1.038373
  C      -9.212620      0.998240      1.191964
  C      -6.118481      0.339188     -0.763547
  C      -4.780852     -0.018570     -0.606785
  C      -6.453417     -2.919676      2.518655
  C      -5.795414     -3.432798      3.804452
  C      -6.844478     -4.001901      4.770233
  C      -6.269964     -4.482451      6.106814
  C      -7.332976     -5.016256      7.030907
  C      -7.995939     -6.217831      6.742113
  C      -8.991943     -6.710841      7.579370
  C      -9.362236     -6.024893      8.750472
  C     -10.392095     -6.569871      9.660808
  C     -10.561808     -7.957997      9.809992
  C     -11.526560     -8.474883     10.673306
  C     -12.343998     -7.614930     11.410437
  C     -12.186200     -6.233718     11.274497
  C     -11.222515     -5.717787     10.409400
  C      -8.699739     -4.819669      9.035044
  C      -7.708649     -4.326026      8.188298
  C      -0.195309     -5.345542      7.073182
  C      -1.535331     -4.756101      6.626968
  C      -2.631334     -4.843845      7.704187
  C      -3.068209     -6.246204      8.141426
  C      -4.145376     -6.240027      9.202704
  C      -4.063975     -5.424929     10.340708
  C      -5.077918     -5.419041     11.296451
  C      -6.213456     -6.235044     11.158303
  C      -7.319313     -6.182760     12.137718
  C      -8.065983     -7.330862     12.453168
  C      -9.125064     -7.270723     13.357328
  C      -9.462078     -6.060500     13.967261
  C      -8.729621     -4.910246     13.664328
  C      -7.670696     -4.971140     12.759073
  C      -6.278598     -7.073743     10.033750
  C      -5.268933     -7.067643      9.075424
  H       0.640802     -2.762016      1.345440
  H      -0.026056     -1.236910      0.732222
  H      -0.423818     -2.754917     -0.091206
  H      -1.258170     -1.819943      2.712137
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  H      -3.010046     -2.463783      0.281243
  H      -2.118456     -0.203008     -0.054436
  H      -2.262537      0.169980      1.671778
  H      -4.389683      0.780181      2.669258
  H      -6.756584      1.425827      2.393519
  H      -8.058483      1.970615     -1.860314
  H     -10.446540      2.556757     -2.138170
  H     -12.060814      2.159057     -0.279841
  H     -11.257316      1.154205      1.855604
  H      -8.874610      0.540403      2.123847
  H      -6.600920      0.201771     -1.732870
  H      -4.228286     -0.422176     -1.459062
  H      -6.976300     -3.719216      1.974393
  H      -5.716179     -2.464568      1.844674
  H      -7.200788     -2.153411      2.768193
  H      -5.315271     -2.576674      4.300783
  H      -7.394428     -4.823787      4.282908
  H      -7.590510     -3.212764      4.956733
  H      -5.740410     -3.649228      6.597293
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  H      -7.730054     -6.779887      5.842326
  H      -9.503117     -7.638544      7.316057
  H      -9.911170     -8.641587      9.261340
  H     -11.633564     -9.556036     10.779169
  H     -13.097956     -8.018712     12.088016
  H     -12.822670     -5.552025     11.841477
  H     -11.124113     -4.636650     10.297429
  H      -8.933053     -4.282477      9.955581
  H      -7.195029     -3.396728      8.447891
  H       0.571902     -5.202774      6.299432
  H       0.138179     -4.826230      7.982208
  H      -0.254721     -6.416416      7.307507
  H      -1.365121     -3.682600      6.463154
  H      -2.262859     -4.284876      8.579563
  H      -3.513545     -4.296798      7.333775
  H      -2.193710     -6.808803      8.512690
  H      -3.453969     -6.804858      7.274595
  H      -3.192442     -4.784681     10.493949
  H      -4.979743     -4.781159     12.176723
  H      -7.802578     -8.285286     11.994212
  H      -9.693791     -8.173882     13.583475
  H     -10.294996     -6.012742     14.670389
  H      -8.991454     -3.957056     14.127359
  H      -7.123199     -4.060844     12.507243
  H      -7.159630     -7.697588      9.880324
  H      -5.368123     -7.702942      8.191607
  N      -2.839219     -2.548550      4.630752
  N      -2.857805     -1.312800      5.085186
  H      -3.410877     -0.649296      4.536540
  H      -2.958770     -1.215974      6.098064
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674092584054
  N      -1.623560     -3.818998      2.289884
  C      -1.405165     -4.890725      1.318488
  C      -1.530817     -6.231922      2.014486
  N      -2.717920     -6.214298      2.905902
  C      -3.992722     -6.333535      2.154494
  C      -5.105674     -5.699241      2.965453
  N      -4.649762     -4.406703      3.488057
  Mo     -2.733666     -4.163544      3.889700
  N      -1.931132     -5.285699      5.294528
  C      -1.652195     -6.703073      5.049303
  C      -2.614820     -7.215989      3.996125
  H      -1.782882     -7.298339      5.965149
  H      -0.602206     -6.847223      4.734353
  H      -3.613760     -7.322763      4.441691
  H      -2.308442     -8.195806      3.592536
  H      -5.983616     -5.570158      2.313519
  H      -5.426571     -6.363843      3.789341
  H      -3.875143     -5.780830      1.212977
  H      -4.202970     -7.389768      1.914991
  H      -0.397708     -4.822918      0.878436
  H      -2.118545     -4.809119      0.475593
  H      -0.648394     -6.394061      2.648276
  H      -1.597641     -7.064393      1.294088
  C      -0.207891     -2.311442      0.842256
  C      -1.404076     -2.438847      1.783387
  C      -2.708060     -1.907781      1.171667
  C      -2.715843     -0.409300      0.828909
  C      -4.139362      0.064969      0.696007
  C      -4.814195      0.610247      1.796567
  C      -6.167835      0.932601      1.730557
  C      -6.904992      0.714907      0.554194
  C      -8.348230      1.030462      0.487113
  C      -8.925976      1.527246     -0.694647
  C     -10.288323      1.817888     -0.758156
  C     -11.104092      1.616598      0.358225
  C     -10.544251      1.122495      1.538885
  C      -9.181511      0.832835      1.602118
  C      -6.222464      0.186578     -0.555872
  C      -4.867546     -0.130465     -0.485597
  C      -6.379432     -2.931487      2.437968
  C      -5.736394     -3.432030      3.736740
  C      -6.798335     -3.986086      4.696897
  C      -6.241360     -4.458897      6.044030
  C      -7.320497     -4.975954      6.958592
  C      -7.981938     -6.179956      6.678854
  C      -8.997538     -6.653015      7.504210
  C      -9.387650     -5.944017      8.654670
  C     -10.441179     -6.463547      9.552786
  C     -10.633034     -7.847024      9.715681
  C     -11.617512     -8.339381     10.570909
  C     -12.432030     -7.458747     11.286189
  C     -12.252108     -6.081546     11.136740
  C     -11.269537     -5.590154     10.278645
  C      -8.724851     -4.737032      8.931488
  C      -7.715535     -4.262863      8.095734
  C      -0.161294     -5.338395      7.076289
  C      -1.490235     -4.740829      6.608788
  C      -2.602534     -4.812219      7.670450
  C      -3.057940     -6.208244      8.108251
  C      -4.156844     -6.189839      9.146748
  C      -4.093607     -5.367543     10.280543
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  C      -7.381314     -6.108634     12.027051
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  C      -8.823427     -4.821410     13.510980
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  H       0.694156     -2.758044      1.284092
  H       0.000125     -1.247662      0.664796
  H      -0.393389     -2.779534     -0.135132
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  H      -3.505092     -2.089338      1.907981
  H      -2.977968     -2.494475      0.277416
  H      -2.150467     -0.219124     -0.095556
  H      -2.214749      0.150896      1.636405
  H      -4.261101      0.804151      2.720635
  H      -6.657074      1.383081      2.596105
  H      -8.294231      1.711172     -1.565546
  H     -10.713863      2.211785     -1.682686
  H     -12.170062      1.843736      0.308543
  H     -11.173933      0.954080      2.414363
  H      -8.761019      0.424188      2.523142
  H      -6.769070      0.000087     -1.482038
  H      -4.367952     -0.552664     -1.361185
  H      -6.905045     -3.734812      1.901639
  H      -5.632082     -2.493391      1.763597
  H      -7.121438     -2.155125      2.670521
  H      -5.258235     -2.572050      4.228256
  H      -7.348492     -4.808946      4.211524
  H      -7.541153     -3.190153      4.867043
  H      -5.710938     -3.626073      6.534082
  H      -5.487428     -5.244629      5.868560
  H      -7.699927     -6.759252      5.794953
  H      -9.504783     -7.585019      7.248941
  H      -9.984164     -8.545048      9.183471
  H     -11.741386     -9.417509     10.688810
  H     -13.200107     -7.843850     11.958843
  H     -12.885280     -5.384470     11.688362
  H     -11.152065     -4.512126     10.155831
  H      -8.974257     -4.182352      9.837165
  H      -7.201550     -3.331605      8.347508
  H       0.616035     -5.210729      6.310037
  H       0.167564     -4.812448      7.983265
  H      -0.233251     -6.406043      7.321053
  H      -1.308821     -3.669860      6.440323
  H      -2.244084     -4.250597      8.548457
  H      -3.475133     -4.262276      7.281557
  H      -2.195229     -6.774969      8.500428
  H      -3.431173     -6.770081      7.238053
  H      -3.222005     -4.729811     10.445837
  H      -5.039980     -4.708878     12.095254
  H      -7.861702     -8.211994     11.893830
  H      -9.786747     -8.085259     13.440434
  H     -10.413115     -5.913382     14.490284
  H      -9.095705     -3.863638     13.958279
  H      -7.192158     -3.983500     12.380945
  H      -7.183701     -7.640821      9.784636
  H      -5.364806     -7.656302      8.123562
  N      -2.784037     -2.549040      4.596204
  N      -2.797702     -1.312268      5.048155
  H      -3.367521     -0.653786      4.510246
  H      -2.879912     -1.215060      6.062746
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674168971405
  N      -1.605912     -3.825804      2.280089
  C      -1.378245     -4.900693      1.314387
  C      -1.497323     -6.239896      2.015752
  N      -2.687297     -6.226909      2.903583
  C      -3.958316     -6.361080      2.148450
  C      -5.078866     -5.730039      2.951401
  N      -4.633860     -4.431089      3.467257
  Mo     -2.721757     -4.171023      3.876559
  N      -1.910705     -5.279158      5.287762
  C      -1.622844     -6.696210      5.051655
  C      -2.580055     -7.221407      3.999683
  H      -1.751648     -7.286789      5.970691
  H      -0.571455     -6.835899      4.739383
  H      -3.579236     -7.332225      4.443927
  H      -2.266350     -8.201599      3.602541
  H      -5.955468     -5.611463      2.295713
  H      -5.398042     -6.391801      3.778199
  H      -3.841753     -5.813422      1.203843
  H      -4.159357     -7.420394      1.914806
  H      -0.369829     -4.828955      0.876939
  H      -2.089452     -4.827413      0.468822
  H      -0.615706     -6.393721      2.652617
  H      -1.556574     -7.075489      1.298340
  C      -0.197558     -2.320192      0.823264
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  C      -2.695253     -1.916774      1.161225
  C      -2.707497     -0.418140      0.814645
  C      -4.134259      0.055212      0.715052
  C      -4.771344      0.634124      1.820951
  C      -6.128813      0.946769      1.794684
  C      -6.907311      0.685879      0.654416
  C      -8.355622      0.983972      0.633608
  C      -8.985120      1.437652     -0.539056
  C     -10.352396      1.710827     -0.557605
  C     -11.121516      1.534668      0.595581
  C     -10.510001      1.083724      1.767810
  C      -9.142243      0.811811      1.786138
  C      -6.261995      0.127553     -0.463212
  C      -4.903353     -0.179622     -0.432994
  C      -6.366380     -2.977498      2.391999
  C      -5.728198     -3.460622      3.699566
  C      -6.793990     -4.010969      4.657935
  C      -6.245793     -4.471313      6.013289
  C      -7.332372     -4.980049      6.923705
  C      -7.993041     -6.185426      6.648689
  C      -9.014960     -6.650931      7.470583
  C      -9.412962     -5.932396      8.612548
  C     -10.474906     -6.443127      9.506582
  C     -10.671621     -7.825021      9.678103
  C     -11.665411     -8.308868     10.527271
  C     -12.484890     -7.421160     11.227915
  C     -12.300569     -6.045577     11.069810
  C     -11.308396     -5.562664     10.218046
  C      -8.750383     -4.724023      8.884606
  C      -7.734523     -4.257582      8.052417
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  C      -1.471067     -4.721700      6.597220
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  C      -4.150687     -6.156756      9.128196
  C      -4.093356     -5.331776     10.260506
  C      -5.131054     -5.311211     11.189932
  C      -6.265754     -6.125651     11.033073
  C      -7.396497     -6.059222     11.983380
  C      -8.158157     -7.200082     12.288957
  C      -9.243627     -7.125090     13.159761
  C      -9.593179     -5.906696     13.745291
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  C      -6.305727     -6.976126      9.916163
  C      -5.274251     -6.980980      8.981193
  H       0.708798     -2.759108      1.264053
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  H      -0.384965     -2.795991     -0.149974
  H      -1.170956     -1.832930      2.659369
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  H      -2.968916     -2.506920      0.270419
  H      -2.163237     -0.230848     -0.123035
  H      -2.188452      0.143913      1.609187
  H      -4.185137      0.861875      2.716429
  H      -6.588979      1.421926      2.663033
  H      -8.390113      1.601849     -1.439292
  H     -10.818536      2.071296     -1.476183
  H     -12.191340      1.748232      0.581014
  H     -11.102818      0.935506      2.672197
  H      -8.680889      0.437416      2.702212
  H      -6.841023     -0.092428     -1.361920
  H      -4.433665     -0.627376     -1.312434
  H      -6.885970     -3.789300      1.862655
  H      -5.617759     -2.543869      1.716664
  H      -7.112492     -2.201454      2.612068
  H      -5.258301     -2.593110      4.185840
  H      -7.337745     -4.839871      4.175696
  H      -7.540997     -3.216513      4.816231
  H      -5.718645     -3.634482      6.499887
  H      -5.490902     -5.258801      5.849845
  H      -7.705329     -6.771897      5.771368
  H      -9.521327     -7.584100      7.218190
  H     -10.018893     -8.528345      9.157909
  H     -11.793030     -9.385810     10.651789
  H     -13.260778     -7.799613     11.895356
  H     -12.937882     -5.343193     11.609825
  H     -11.188488     -4.485942     10.087269
  H      -9.004629     -4.162541      9.784662
  H      -7.220538     -3.325352      8.300534
  H       0.636499     -5.192318      6.306524
  H       0.184744     -4.775856      7.974214
  H      -0.212203     -6.377453      7.329777
  H      -1.290389     -3.652124      6.419278
  H      -2.226358     -4.222517      8.534867
  H      -3.455295     -4.232942      7.265265
  H      -2.187123     -6.746836      8.493138
  H      -3.416901     -6.739915      7.224184
  H      -3.221910     -4.694966     10.429772
  H      -5.051434     -4.665438     12.066264
  H      -7.886148     -8.160282     11.847563
  H      -9.824045     -8.022656     13.377173
  H     -10.448536     -5.846923     14.419981
  H      -9.115531     -3.804373     13.898916
  H      -7.199237     -3.934812     12.337876
  H      -7.184823     -7.599316      9.748365
  H      -5.354625     -7.622838      8.100175
  N      -2.783641     -2.554670      4.577439
  N      -2.800609     -1.318027      5.030220
  H      -3.384399     -0.664852      4.500631
  H      -2.872235     -1.222968      6.045944
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674140961610
  N      -1.646857     -3.838054      2.279624
  C      -1.414674     -4.918628      1.320989
  C      -1.530463     -6.253899      2.030279
  N      -2.720150     -6.240886      2.918032
  C      -3.989387     -6.394380      2.165103
  C      -5.114919     -5.764272      2.962721
  N      -4.678734     -4.459443      3.469872
  Mo     -2.767932     -4.177551      3.875193
  N      -1.941843     -5.263422      5.293917
  C      -1.642756     -6.679631      5.067171
  C      -2.603199     -7.221528      4.026121
  H      -1.759818     -7.263896      5.991436
  H      -0.593075     -6.812437      4.746850
  H      -3.599631     -7.331105      4.476238
  H      -2.285727     -8.205390      3.640537
  H      -5.993302     -5.656107      2.307910
  H      -5.430671     -6.423307      3.793191
  H      -3.878012     -5.855381      1.214729
  H      -4.181203     -7.457498      1.941647
  H      -0.405519     -4.847948      0.884977
  H      -2.125102     -4.852614      0.474322
  H      -0.648342     -6.401704      2.667341
  H      -1.585342     -7.092956      1.316502
  C      -0.197109     -2.353662      0.847341
  C      -1.410026     -2.462240      1.769636
  C      -2.693175     -1.915843      1.127376
  C      -2.670825     -0.414163      0.783976
  C      -4.084828      0.093980      0.666520
  C      -4.718720      0.698376      1.761150
  C      -6.069383      1.038504      1.719322
  C      -6.841477      0.786528      0.572081
  C      -8.286348      1.100199      0.541087
  C      -8.904855      1.566524     -0.632299
  C     -10.269506      1.852098     -0.656207
  C     -11.046608      1.675435      0.491456
  C     -10.445987      1.212403      1.664637
  C      -9.080640      0.929558      1.688950
  C      -6.196445      0.211176     -0.536585
  C      -4.845404     -0.127129     -0.489387
  C      -6.425589     -3.029788      2.388807
  C      -5.782938     -3.498272      3.698296
  C      -6.845103     -4.049699      4.661938
  C      -6.292219     -4.504308      6.018242
  C      -7.371975     -5.018275      6.934183
  C      -8.025986     -6.228019      6.661342
  C      -9.030833     -6.707355      7.496174
  C      -9.419221     -5.998699      8.648132
  C     -10.455749     -6.532321      9.559909
  C     -10.619375     -7.919104      9.731912
  C     -11.592634     -8.427114     10.590320
  C     -12.424896     -7.559395     11.301165
  C     -12.272805     -6.180063     11.143998
  C     -11.300545     -5.672871     10.283740
  C      -8.767022     -4.783316      8.914164
  C      -7.766787     -4.303405      8.070415
  C      -0.161861     -5.254291      7.069802
  C      -1.501027     -4.686606      6.593582
  C      -2.608068     -4.747770      7.662487
  C      -3.056484     -6.143059      8.106774
  C      -4.153215     -6.131872      9.147057
  C      -4.098005     -5.301584     10.276701
  C      -5.130016     -5.289512     11.212426
  C      -6.257990     -6.114782     11.061991
  C      -7.385478     -6.057377     12.015922
  C      -8.132313     -7.205475     12.329648
  C      -9.211749     -7.140144     13.208625
  C      -9.569229     -5.924425     13.794951
  C      -8.836403     -4.773685     13.494081
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  C      -5.267789     -6.968364      9.009700
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  H       0.016746     -1.292733      0.658873
  H      -0.369909     -2.833801     -0.126347
  H      -1.203798     -1.848804      2.661141
  H      -3.511022     -2.088284      1.843402
  H      -2.947711     -2.500406      0.227327
  H      -2.112148     -0.238142     -0.147445
  H      -2.149176      0.135390      1.585131
  H      -4.134596      0.922435      2.658939
  H      -6.529982      1.528197      2.579460
  H      -8.303027      1.732100     -1.527836
  H     -10.727708      2.222875     -1.574744
  H     -12.114375      1.898753      0.471884
  H     -11.045715      1.064024      2.564403
  H      -8.625305      0.547993      2.605308
  H      -6.771474     -0.003094     -1.439219
  H      -4.376106     -0.589475     -1.361496
  H      -6.944398     -3.848018      1.869229
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  H      -5.321276     -2.624013      4.180345
  H      -7.384913     -4.883678      4.184125
  H      -7.595920     -3.259184      4.820605
  H      -5.764407     -3.665816      6.500831
  H      -5.536592     -5.291020      5.853661
  H      -7.744700     -6.807119      5.777137
  H      -9.532886     -7.642952      7.244616
  H      -9.955424     -8.607878      9.206711
  H     -11.695425     -9.506892     10.712956
  H     -13.187140     -7.956078     11.973670
  H     -12.919790     -5.493300     11.692672
  H     -11.209322     -4.593556     10.152540
  H      -9.012236     -4.230151      9.821833
  H      -7.257731     -3.368361      8.317338
  H       0.613436     -5.129103      6.301150
  H       0.157853     -4.703952      7.965671
  H      -0.213392     -6.317437      7.338426
  H      -1.332226     -3.617836      6.399880
  H      -2.242771     -4.181790      8.534494
  H      -3.482939     -4.199910      7.276033
  H      -2.189306     -6.703279      8.498191
  H      -3.429382     -6.706250      7.236992
  H      -3.233062     -4.654425     10.437384
  H      -5.054335     -4.637635     12.084863
  H      -7.853879     -8.164061     11.887855
  H      -9.780259     -8.043800     13.433499
  H     -10.419438     -5.872584     14.476790
  H      -9.113119     -3.816648     13.940305
  H      -7.206814     -3.930101     12.364723
  H      -7.167778     -7.603207      9.788932
  H      -5.346450     -7.614758      8.131831
  N      -2.849952     -2.554776      4.559787
  N      -2.889694     -1.312570      4.996443
  H      -3.477573     -0.675629      4.451694
  H      -2.974398     -1.205660      6.010098
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674256376366
  N      -1.600761     -3.849515      2.263113
  C      -1.359944     -4.935139      1.312577
  C      -1.471822     -6.266192      2.030713
  N      -2.666842     -6.253694      2.911509
  C      -3.931223     -6.417274      2.151770
  C      -5.064471     -5.784586      2.936556
  N      -4.635669     -4.473913      3.435523
  Mo     -2.729618     -4.184134      3.853843
  N      -1.905571     -5.258273      5.283197
  C      -1.602371     -6.675487      5.070474
  C      -2.553368     -7.227296      4.026112
  H      -1.726406     -7.252593      5.998609
  H      -0.549656     -6.808911      4.760533
  H      -3.552438     -7.337426      4.470144
  H      -2.230295     -8.212345      3.648514
  H      -5.938133     -5.684783      2.274161
  H      -5.383399     -6.437067      3.770947
  H      -3.815643     -5.885910      1.197651
  H      -4.117820     -7.482924      1.935975
  H      -0.349576     -4.862385      0.879959
  H      -2.067321     -4.878779      0.462528
  H      -0.592467     -6.404413      2.673790
  H      -1.518633     -7.110533      1.322588
  C      -0.183327     -2.356718      0.801771
  C      -1.379137     -2.474800      1.744699
  C      -2.680029     -1.944053      1.126428
  C      -2.686637     -0.443183      0.782225
  C      -4.111147      0.044048      0.720929
  C      -4.699462      0.670493      1.828363
  C      -6.056065      0.989211      1.844823
  C      -6.880496      0.691556      0.746094
  C      -8.329101      0.987252      0.775415
  C      -9.007985      1.409327     -0.381180
  C     -10.375894      1.678018     -0.349650
  C     -11.096154      1.528279      0.838186
  C     -10.435303      1.108506      1.995214
  C      -9.066742      0.842020      1.963730
  C      -6.281968      0.093935     -0.376954
  C      -4.925115     -0.222828     -0.388261
  C      -6.373554     -3.054635      2.324318
  C      -5.741397     -3.509847      3.644082
  C      -6.810351     -4.051923      4.604654
  C      -6.269418     -4.488656      5.971236
  C      -7.358370     -4.991336      6.882514
  C      -8.011165     -6.203633      6.617928
  C      -9.029811     -6.668696      7.444306
  C      -9.433086     -5.942936      8.580000
  C     -10.488273     -6.456822      9.480642
  C     -10.667348     -7.839537      9.667127
  C     -11.657545     -8.327560     10.517898
  C     -12.491430     -7.443207     11.206081
  C     -12.324089     -6.067355     11.033944
  C     -11.335310     -5.580359     10.180739
  C      -8.780512     -4.726468      8.839431
  C      -7.767252     -4.260511      8.003633
  C      -0.138562     -5.240597      7.071894
  C      -1.471780     -4.671494      6.581052
  C      -2.587978     -4.722553      7.640319
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  C      -4.154990     -6.093639      9.114139
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  C      -7.805137     -4.787596     12.529124
  C      -6.304587     -6.931549      9.895887
  C      -5.265523     -6.934735      8.969516
  H       0.724010     -2.786777      1.249143
  H       0.014550     -1.294292      0.604501
  H      -0.366632     -2.843845     -0.166532
  H      -1.163470     -1.857373      2.631553
  H      -3.480112     -2.125219      1.860002
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  H      -2.165394     -0.260294     -0.169388
  H      -2.142689      0.113097      1.563589
  H      -4.074008      0.933163      2.687046
  H      -6.479878      1.498844      2.712198
  H      -8.451052      1.553565     -1.308836
  H     -10.881117      2.014672     -1.256564
  H     -12.166528      1.738266      0.862111
  H     -10.990176      0.980630      2.926368
  H      -8.565053      0.493359      2.868848
  H      -6.897189     -0.152965     -1.244088
  H      -4.492817     -0.703644     -1.269467
  H      -6.889696     -3.877849      1.809991
  H      -5.623419     -2.632333      1.643508
  H      -7.122204     -2.275300      2.525332
  H      -5.283051     -2.630388      4.119647
  H      -7.345498     -4.891787      4.131718
  H      -7.563445     -3.260288      4.746621
  H      -5.748554     -3.642735      6.448518
  H      -5.510505     -5.275835      5.825074
  H      -7.719270     -6.795878      5.745959
  H      -9.531169     -7.606336      7.198182
  H     -10.003098     -8.540630      9.158606
  H     -11.772137     -9.404699     10.652696
  H     -13.266187     -7.824382     11.873254
  H     -12.972378     -5.367690     11.564449
  H     -11.230463     -4.503508     10.038504
  H      -9.038730     -4.158912      9.734598
  H      -7.260805     -3.322254      8.243930
  H       0.641516     -5.128581      6.306025
  H       0.179501     -4.681493      7.962837
  H      -0.197759     -6.300478      7.352131
  H      -1.297849     -3.604875      6.380217
  H      -2.230643     -4.151049      8.512080
  H      -3.457935     -4.175969      7.241095
  H      -2.183654     -6.673761      8.495304
  H      -3.405565     -6.682966      7.217945
  H      -3.257348     -4.600799     10.402554
  H      -5.098419     -4.577717     12.026992
  H      -7.883451     -8.116558     11.823921
  H      -9.831515     -7.991300     13.341468
  H     -10.490275     -5.815255     14.362148
  H      -9.181930     -3.759474     13.830130
  H      -7.255298     -3.877772     12.280520
  H      -7.174091     -7.567925      9.728427
  H      -5.330829     -7.588627      8.096079
  N      -2.817724     -2.558769      4.530645
  N      -2.853767     -1.316078      4.967009
  H      -3.458795     -0.684003      4.435167
  H      -2.919922     -1.210042      5.982161
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674291286311
  N      -1.595442     -3.859143      2.255582
  C      -1.355845     -4.947811      1.308245
  C      -1.468977     -6.276572      2.030478
  N      -2.664374     -6.260121      2.910851
  C      -3.928351     -6.427636      2.151407
  C      -5.062317     -5.790528      2.931734
  N      -4.632844     -4.478560      3.426534
  Mo     -2.727170     -4.186992      3.845369
  N      -1.901919     -5.254243      5.278807
  C      -1.599442     -6.672442      5.071739
  C      -2.551612     -7.228142      4.030556
  H      -1.722942     -7.245749      6.002223
  H      -0.547060     -6.807431      4.761265
  H      -3.550655     -7.333616      4.475868
  H      -2.230580     -8.215803      3.658142
  H      -5.934692     -5.691919      2.267340
  H      -5.383673     -6.439498      3.767956
  H      -3.812034     -5.901952      1.194209
  H      -4.114963     -7.494466      1.941456
  H      -0.345496     -4.877298      0.875182
  H      -2.063619     -4.893610      0.458348
  H      -0.589695     -6.414034      2.673877
  H      -1.516601     -7.122749      1.324599
  C      -0.174281     -2.369581      0.793463
  C      -1.371436     -2.486224      1.734748
  C      -2.671454     -1.956101      1.113961
  C      -2.680968     -0.453092      0.779881
  C      -4.105969      0.034079      0.734038
  C      -4.685859      0.650205      1.851761
  C      -6.042717      0.966746      1.882220
  C      -6.875813      0.677117      0.787878
  C      -8.324738      0.969434      0.832097
  C      -9.014076      1.402185     -0.314202
  C     -10.382324      1.667364     -0.268299
  C     -11.092173      1.503380      0.923871
  C     -10.420729      1.072781      2.070826
  C      -9.051944      0.809604      2.024969
  C      -6.285849      0.090724     -0.345502
  C      -4.928712     -0.224040     -0.370780
  C      -6.366615     -3.059308      2.309048
  C      -5.737414     -3.512355      3.630941
  C      -6.807923     -4.051428      4.590978
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  C      -7.357334     -4.987443      6.870342
  C      -8.003798     -6.203717      6.608137
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  C      -9.430980     -5.943594      8.566301
  C     -10.485795     -6.459542      9.465827
  C     -10.659553     -7.842586      9.654639
  C     -11.649216     -8.333018     10.504644
  C     -12.487802     -7.450718     11.189825
  C     -12.325525     -6.074529     11.015480
  C     -11.337423     -5.585187     10.162782
  C      -8.785192     -4.723006      8.822992
  C      -7.772446     -4.254774      7.987855
  C      -0.138875     -5.232799      7.071030
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  C      -3.051094     -6.093994      8.082141
  C      -4.165440     -6.069366      9.103655
  C      -4.136902     -5.217068     10.217449
  C      -5.182573     -5.199867     11.138002
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  C      -9.266698     -7.067825     13.115205
  C      -9.647767     -5.846654     13.674664
  C      -8.924344     -4.692424     13.364691
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  C      -6.309672     -6.916841      9.890447
  C      -5.269279     -6.920374      8.965420
  H       0.732590     -2.798573      1.242714
  H       0.023543     -1.307430      0.594634
  H      -0.356282     -2.858337     -0.174328
  H      -1.156936     -1.867149      2.620850
  H      -3.473500     -2.144063      1.843361
  H      -2.932005     -2.541186      0.216003
  H      -2.167200     -0.263063     -0.174384
  H      -2.130956      0.097503      1.561067
  H      -4.053526      0.906295      2.707395
  H      -6.460233      1.468246      2.757321
  H      -8.465335      1.557285     -1.244996
  H     -10.895921      2.012459     -1.167298
  H     -12.162776      1.710587      0.958881
  H     -10.967576      0.933485      3.005083
  H      -8.541803      0.451850      2.921740
  H      -6.907865     -0.148760     -1.209880
  H      -4.503281     -0.696936     -1.259519
  H      -6.885791     -3.882294      1.797178
  H      -5.613947     -2.642627      1.627425
  H      -7.112356     -2.276135      2.506118
  H      -5.279005     -2.632315      4.105204
  H      -7.341932     -4.893195      4.120100
  H      -7.561647     -3.259658      4.729030
  H      -5.751282     -3.634312      6.435929
  H      -5.507160     -5.268362      5.817708
  H      -7.707387     -6.796956      5.738366
  H      -9.518989     -7.611449      7.189322
  H      -9.991776     -8.542094      9.148553
  H     -11.759562     -9.410353     10.641463
  H     -13.261942     -7.833658     11.856707
  H     -12.977066     -5.376415     11.544003
  H     -11.236203     -4.508116     10.019324
  H      -9.049322     -4.153145      9.714977
  H      -7.271637     -3.312917      8.225935
  H       0.643103     -5.125930      6.306363
  H       0.178806     -4.670830      7.960329
  H      -0.201243     -6.291311      7.355533
  H      -1.291681     -3.597134      6.368917
  H      -2.229656     -4.133188      8.503084
  H      -3.454678     -4.155491      7.229750
  H      -2.193628     -6.655806      8.492431
  H      -3.410976     -6.663174      7.210880
  H      -3.281763     -4.557010     10.378787
  H      -5.125930     -4.532330     11.999764
  H      -7.877902     -8.097162     11.831733
  H      -9.827742     -7.974179     13.347076
  H     -10.508360     -5.793600     14.343214
  H      -9.219836     -3.731165     13.789222
  H      -7.290913     -3.847909     12.242275
  H      -7.173847     -7.561777      9.727870
  H      -5.327845     -7.583674      8.098604
  N      -2.819324     -2.558378      4.513826
  N      -2.863609     -1.311864      4.938297
  H      -3.474229     -0.689598      4.400881
  H      -2.929329     -1.196640      5.952443
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674344142567
  N      -1.572512     -3.896060      2.225294
  C      -1.327472     -4.997387      1.294246
  C      -1.437554     -6.315821      2.036031
  N      -2.637024     -6.291017      2.910905
  C      -3.896147     -6.484875      2.149998
  C      -5.039446     -5.837091      2.908481
  N      -4.618376     -4.515460      3.383368
  Mo     -2.717704     -4.202458      3.809158
  N      -1.885359     -5.233504      5.263784
  C      -1.574890     -6.653424      5.083447
  C      -2.523458     -7.233764      4.052628
  H      -1.696269     -7.210622      6.023842
  H      -0.521636     -6.787934      4.775718
  H      -3.523268     -7.328374      4.498683
  H      -2.200873     -8.229576      3.704178
  H      -5.906001     -5.752563      2.234341
  H      -5.366534     -6.471838      3.753413
  H      -3.778287     -5.983077      1.180161
  H      -4.074442     -7.557780      1.965201
  H      -0.316600     -4.929539      0.861849
  H      -2.034663     -4.959461      0.442829
  H      -0.559699     -6.441226      2.683880
  H      -1.479294     -7.171776      1.341601
  C      -0.146137     -2.416720      0.755052
  C      -1.346220     -2.529670      1.692595
  C      -2.645156     -2.005425      1.063544
  C      -2.667877     -0.494984      0.765565
  C      -4.093073     -0.007647      0.786775
  C      -4.625686      0.592207      1.936697
  C      -5.981086      0.902997      2.030214
  C      -6.859596      0.624392      0.969077
  C      -8.306785      0.907788      1.080346
  C      -9.046584      1.358161     -0.026658
  C     -10.413069      1.614256      0.083511
  C     -11.069545      1.423425      1.301832
  C     -10.347090      0.974934      2.410473
  C      -8.980386      0.720408      2.300383
  C      -6.317487      0.057340     -0.197539
  C      -4.961929     -0.252724     -0.285507
  C      -6.339710     -3.112526      2.227941
  C      -5.725833     -3.547335      3.562795
  C      -6.803678     -4.075674      4.519426
  C      -6.275592     -4.474715      5.901886
  C      -7.365359     -4.980295      6.810513
  C      -7.989354     -6.211698      6.562616
  C      -9.007392     -6.682509      7.386559
  C      -9.437914     -5.943912      8.503738
  C     -10.492152     -6.462759      9.401204
  C     -10.643659     -7.845340      9.610925
  C     -11.632997     -8.339387     10.459264
  C     -12.494212     -7.461013     11.121378
  C     -12.354102     -6.085244     10.925806
  C     -11.365805     -5.592480     10.075112
  C      -8.816626     -4.707818      8.744441
  C      -7.804241     -4.236075      7.910871
  C      -0.135793     -5.176707      7.068328
  C      -1.460877     -4.612855      6.549365
  C      -2.587944     -4.630006      7.598533
  C      -3.067179     -6.010030      8.057950
  C      -4.193410     -5.972923      9.066363
  C      -4.197530     -5.084430     10.151747
  C      -5.251772     -5.065310     11.062714
  C      -6.342278     -5.942604     10.933494
  C      -7.489293     -5.885368     11.864706
  C      -8.196261     -7.046598     12.219951
  C      -9.295184     -6.983507     13.074861
  C      -9.712703     -5.756805     13.594908
  C      -9.019157     -4.593170     13.253625
  C      -7.919915     -4.657353     12.398167
  C      -6.322415     -6.850831      9.862729
  C      -5.274193     -6.856017      8.946504
  H       0.761599     -2.836320      1.211153
  H       0.046490     -1.355542      0.545937
  H      -0.323023     -2.916018     -0.208489
  H      -1.136488     -1.902340      2.574303
  H      -3.452595     -2.219303      1.778855
  H      -2.884841     -2.575708      0.150525
  H      -2.189158     -0.279681     -0.201495
  H      -2.089740      0.035761      1.540156
  H      -3.956090      0.843495      2.764773
  H      -6.362899      1.391873      2.928369
  H      -8.539255      1.533880     -0.977069
  H     -10.967035      1.973600     -0.785417
  H     -12.138706      1.623453      1.386602
  H     -10.852903      0.814009      3.364164
  H      -8.429289      0.347157      3.165988
  H      -6.975675     -0.169747     -1.038191
  H      -4.574475     -0.713096     -1.197708
  H      -6.862286     -3.939732      1.725839
  H      -5.576228     -2.715357      1.546235
  H      -7.079939     -2.318720      2.402616
  H      -5.274251     -2.659953      4.029193
  H      -7.326314     -4.930372      4.059218
  H      -7.564780     -3.287047      4.633876
  H      -5.776521     -3.609537      6.368077
  H      -5.500600     -5.251167      5.785893
  H      -7.675497     -6.813438      5.704900
  H      -9.487993     -7.634218      7.152990
  H      -9.959456     -8.541853      9.122933
  H     -11.725517     -9.416120     10.613031
  H     -13.268190     -7.846278     11.787094
  H     -13.023182     -5.389971     11.435782
  H     -11.281291     -4.516015      9.916426
  H      -9.101796     -4.126055      9.622161
  H      -7.324128     -3.280721      8.137503
  H       0.652281     -5.088395      6.307561
  H       0.176869     -4.596998      7.947989
  H      -0.203063     -6.228746      7.374677
  H      -1.276453     -3.553791      6.319554
  H      -2.229358     -4.051215      8.465089
  H      -3.445170     -4.075035      7.183038
  H      -2.217612     -6.573268      8.482592
  H      -3.418866     -6.584032      7.186590
  H      -3.361748     -4.396751     10.298061
  H      -5.220177     -4.369658     11.903139
  H      -7.872388     -8.012739     11.829536
  H      -9.833023     -7.897231     13.331158
  H     -10.578148     -5.707137     14.257398
  H      -9.343799     -3.627812     13.646347
  H      -7.403319     -3.738774     12.113509
  H      -7.168519     -7.522375      9.712844
  H      -5.307551     -7.549240      8.101981
  N      -2.837772     -2.561324      4.441572
  N      -2.917983     -1.302815      4.823407
  H      -3.556818     -0.722400      4.270385
  H      -2.980659     -1.156006      5.833662
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674367435846
  N      -1.585051     -3.878152      2.242922
  C      -1.343959     -4.972583      1.302511
  C      -1.458460     -6.297205      2.032309
  N      -2.656140     -6.276022      2.909055
  C      -3.918758     -6.453265      2.149785
  C      -5.056084     -5.808689      2.920325
  N      -4.626813     -4.495445      3.410241
  Mo     -2.722268     -4.197183      3.830439
  N      -1.892630     -5.250416      5.271123
  C      -1.590520     -6.669797      5.073538
  C      -2.545391     -7.232981      4.039088
  H      -1.712015     -7.237277      6.007822
  H      -0.539050     -6.806655      4.761118
  H      -3.544761     -7.327723      4.486115
  H      -2.228800     -8.226365      3.678311
  H      -5.924125     -5.711242      2.249902
  H      -5.383628     -6.452013      3.758524
  H      -3.801234     -5.940678      1.185604
  H      -4.103737     -7.522857      1.952941
  H      -0.333290     -4.904202      0.869770
  H      -2.051553     -4.924883      0.451947
  H      -0.580456     -6.431696      2.677988
  H      -1.504183     -7.146916      1.330451
  C      -0.153343     -2.390561      0.789539
  C      -1.361609     -2.508564      1.716072
  C      -2.655744     -1.986906      1.074194
  C      -2.676813     -0.475735      0.776769
  C      -4.102368      0.011311      0.764011
  C      -4.660460      0.621371      1.896520
  C      -6.017697      0.932920      1.957029
  C      -6.871664      0.647132      0.877967
  C      -8.320673      0.934165      0.952475
  C      -9.032268      1.376660     -0.176041
  C     -10.400254      1.637208     -0.101199
  C     -11.086377      1.458730      1.102556
  C     -10.392157      1.018466      2.232352
  C      -9.023853      0.759833      2.157720
  C      -6.303413      0.070628     -0.271579
  C      -4.946641     -0.241406     -0.325944
  C      -6.345038     -3.074396      2.274611
  C      -5.729149     -3.524126      3.603541
  C      -6.806716     -4.055427      4.559143
  C      -6.277671     -4.465990      5.937819
  C      -7.368174     -4.973713      6.844570
  C      -8.000271     -6.199000      6.586287
  C      -9.018298     -6.672414      7.408695
  C      -9.441929     -5.942381      8.534362
  C     -10.496180     -6.464208      9.430378
  C     -10.652850     -7.847576      9.631364
  C     -11.643164     -8.343416     10.477548
  C     -12.500650     -7.466215     11.146056
  C     -12.355683     -6.089802     10.958995
  C     -11.366123     -5.595216     10.110881
  C      -8.812479     -4.712483      8.785472
  C      -7.799484     -4.238374      7.953900
  C      -0.128045     -5.219466      7.062314
  C      -1.455301     -4.645761      6.559889
  C      -2.573868     -4.670130      7.618073
  C      -3.049465     -6.052843      8.073067
  C      -4.168472     -6.018611      9.089108
  C      -4.155976     -5.148397     10.189093
  C      -5.206819     -5.129828     11.104297
  C      -6.311221     -5.987554     10.962838
  C      -7.454831     -5.929091     11.897778
  C      -8.179542     -7.085386     12.232931
  C      -9.274846     -7.021070     13.092429
  C      -9.670614     -5.798142     13.637786
  C      -8.959442     -4.639478     13.316374
  C      -7.864406     -4.704755     12.455573
  C      -6.308304     -6.877137      9.876411
  C      -5.262551     -6.883414      8.957823
  H       0.751139     -2.809441      1.252786
  H       0.038845     -1.328519      0.584468
  H      -0.320615     -2.888026     -0.176628
  H      -1.162573     -1.882306      2.600808
  H      -3.471097     -2.204423      1.779693
  H      -2.883370     -2.556415      0.157628
  H      -2.177439     -0.260403     -0.179783
  H      -2.116769      0.056665      1.563325
  H      -4.008941      0.882048      2.736404
  H      -6.420193      1.428631      2.842326
  H      -8.501415      1.542894     -1.115167
  H     -10.932191      1.990528     -0.986220
  H     -12.156715      1.662283      1.159767
  H     -10.921456      0.867538      3.174856
  H      -8.494195      0.393561      3.039540
  H      -6.942701     -0.162564     -1.125001
  H      -4.538657     -0.709216     -1.225388
  H      -6.874659     -3.894018      1.767670
  H      -5.581691     -2.677058      1.593188
  H      -7.079138     -2.276871      2.458291
  H      -5.271427     -2.643422      4.076422
  H      -7.333736     -4.904561      4.093793
  H      -7.564731     -3.264943      4.680901
  H      -5.775665     -3.605306      6.409218
  H      -5.504672     -5.243650      5.816054
  H      -7.691957     -6.794409      5.722150
  H      -9.505267     -7.618787      7.166822
  H      -9.971931     -8.543816      9.138407
  H     -11.739703     -9.420780     10.624145
  H     -13.275723     -7.852802     11.809710
  H     -13.022358     -5.395252     11.473090
  H     -11.278393     -4.518102      9.958741
  H      -9.090428     -4.138620      9.670664
  H      -7.313433     -3.288134      8.189129
  H       0.654415     -5.125272      6.296465
  H       0.193295     -4.651297      7.946316
  H      -0.197105     -6.274850      7.356809
  H      -1.269524     -3.584890      6.339916
  H      -2.208147     -4.097627      8.485822
  H      -3.434184     -4.111763      7.214153
  H      -2.197122     -6.617895      8.489423
  H      -3.406812     -6.622627      7.201207
  H      -3.310377     -4.474626     10.343139
  H      -5.162653     -4.448422     11.955858
  H      -7.872581     -8.049168     11.823196
  H      -9.826750     -7.930817     13.332863
  H     -10.532538     -5.747374     14.304777
  H      -9.266608     -3.676836     13.729306
  H      -7.333629     -3.789220     12.187397
  H      -7.165211     -7.532320      9.716730
  H      -5.308595     -7.562099      8.102156
  N      -2.828345     -2.563251      4.483811
  N      -2.893554     -1.310177      4.886158
  H      -3.527096     -0.713781      4.344257
  H      -2.952891     -1.179201      5.898884
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674388160948
  N      -1.584184     -3.878626      2.238543
  C      -1.336665     -4.973480      1.300371
  C      -1.443586     -6.297621      2.032585
  N      -2.641667     -6.281988      2.909351
  C      -3.901683     -6.472190      2.149309
  C      -5.044177     -5.833193      2.915811
  N      -4.625422     -4.513476      3.397677
  Mo     -2.724298     -4.200201      3.823525
  N      -1.889996     -5.242872      5.269241
  C      -1.577442     -6.660856      5.077512
  C      -2.525233     -7.234278      4.042506
  H      -1.696964     -7.225941      6.013595
  H      -0.523981     -6.791473      4.768453
  H      -3.524529     -7.335643      4.488410
  H      -2.200620     -8.226165      3.684857
  H      -5.912185     -5.746578      2.243967
  H      -5.367425     -6.474333      3.757262
  H      -3.786945     -5.962440      1.183320
  H      -4.078358     -7.544043      1.956667
  H      -0.326057     -4.900278      0.868311
  H      -2.043644     -4.931012      0.449020
  H      -0.564796     -6.425618      2.678707
  H      -1.484375     -7.148931      1.332480
  C      -0.147024     -2.391795      0.789703
  C      -1.359132     -2.508414      1.711418
  C      -2.649526     -1.985274      1.063357
  C      -2.666583     -0.474358      0.762330
  C      -4.091073      0.016678      0.759637
  C      -4.634921      0.635882      1.893761
  C      -5.991161      0.948005      1.969219
  C      -6.859358      0.651704      0.904816
  C      -8.307894      0.934212      0.999612
  C      -9.039232      1.365510     -0.120695
  C     -10.407095      1.620287     -0.026217
  C     -11.073651      1.446923      1.189412
  C     -10.359901      1.017371      2.310919
  C      -8.991736      0.764553      2.216619
  C      -6.305386      0.068032     -0.248169
  C      -4.949063     -0.243090     -0.318071
  C      -6.356255     -3.119657      2.244713
  C      -5.736466     -3.549660      3.578623
  C      -6.811076     -4.080716      4.537357
  C      -6.279916     -4.477686      5.918991
  C      -7.369060     -4.980508      6.829876
  C      -7.998769     -6.208931      6.582788
  C      -9.015369     -6.676825      7.409957
  C      -9.438979     -5.937838      8.529590
  C     -10.489877     -6.454728      9.432500
  C     -10.648953     -7.837277      9.636130
  C     -11.633352     -8.329060     10.491419
  C     -12.481348     -7.448494     11.167294
  C     -12.333896     -6.072575     10.977818
  C     -11.351129     -5.581967     10.119522
  C      -8.811427     -4.704676      8.769906
  C      -7.800660     -4.235866      7.932747
  C      -0.135649     -5.200469      7.069042
  C      -1.460819     -4.630795      6.557443
  C      -2.584831     -4.652752      7.609479
  C      -3.067529     -6.034666      8.059198
  C      -4.190046     -6.002208      9.071789
  C      -4.185534     -5.125153     10.166145
  C      -5.236619     -5.109585     11.080837
  C      -6.332656     -5.978988     10.946245
  C      -7.477384     -5.923342     11.880343
  C      -8.194203     -7.082712     12.221818
  C      -9.292435     -7.020590     13.077620
  C      -9.699384     -5.796774     13.612506
  C      -8.996050     -4.635029     13.284967
  C      -7.897706     -4.698181     12.428370
  C      -6.321028     -6.876912      9.866651
  C      -5.275915     -6.878684      8.946962
  H       0.755543     -2.809004      1.258304
  H       0.045523     -1.330065      0.583056
  H      -0.309193     -2.891717     -0.175947
  H      -1.163523     -1.881011      2.596023
  H      -3.467811     -2.199027      1.766415
  H      -2.875617     -2.555931      0.147175
  H      -2.172936     -0.262664     -0.197951
  H      -2.099296      0.057873      1.543860
  H      -3.972933      0.901549      2.724199
  H      -6.381708      1.450635      2.856035
  H      -8.524175      1.527666     -1.069395
  H     -10.954395      1.964455     -0.905448
  H     -12.143901      1.645977      1.262159
  H     -10.873375      0.870819      3.262824
  H      -8.447220      0.406651      3.092883
  H      -6.955546     -0.173282     -1.091103
  H      -4.552509     -0.717347     -1.219247
  H      -6.881341     -3.948588      1.748296
  H      -5.595571     -2.727098      1.558118
  H      -7.094323     -2.323918      2.418777
  H      -5.286997     -2.660366      4.043357
  H      -7.331807     -4.937209      4.078411
  H      -7.574528     -3.294379      4.652137
  H      -5.780056     -3.611702      6.383019
  H      -5.504907     -5.253978      5.802313
  H      -7.689485     -6.811472      5.724029
  H      -9.498184     -7.627999      7.179120
  H      -9.973871     -8.535495      9.137976
  H     -11.731672     -9.405968     10.640351
  H     -13.251036     -7.832226     11.838856
  H     -12.992746     -5.375466     11.498636
  H     -11.261105     -4.505373      9.965198
  H      -9.089269     -4.123835      9.650529
  H      -7.314430     -3.283554      8.159342
  H       0.650599     -5.108983      6.306767
  H       0.180603     -4.627245      7.951575
  H      -0.204838     -6.254394      7.368475
  H      -1.275997     -3.570230      6.334851
  H      -2.222228     -4.081995      8.479800
  H      -3.441806     -4.092416      7.200569
  H      -2.218503     -6.604485      8.476257
  H      -3.424586     -6.600750      7.184826
  H      -3.345455     -4.443629     10.316873
  H      -5.198217     -4.422561     11.928071
  H      -7.878584     -8.046765     11.819617
  H      -9.837634     -7.932862     13.323533
  H     -10.564499     -5.747637     14.275470
  H      -9.312335     -3.671716     13.689386
  H      -7.373402     -3.780646     12.154646
  H      -7.171118     -7.542471      9.713095
  H      -5.315805     -7.562866      8.095420
  N      -2.840849     -2.565106      4.471756
  N      -2.916313     -1.310573      4.867493
  H      -3.557898     -0.722969      4.325780
  H      -2.970519     -1.174339      5.879786
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674428041285
  N      -1.575829     -3.889804      2.230823
  C      -1.326265     -4.987842      1.296992
  C      -1.437447     -6.309639      2.033114
  N      -2.639592     -6.290243      2.904232
  C      -3.896395     -6.484660      2.139948
  C      -5.042145     -5.840911      2.898052
  N      -4.624296     -4.519608      3.375873
  Mo     -2.725337     -4.205031      3.810369
  N      -1.896358     -5.240857      5.263880
  C      -1.584649     -6.659778      5.079156
  C      -2.529057     -7.236791      4.043090
  H      -1.708485     -7.221267      6.016915
  H      -0.530244     -6.792773      4.774562
  H      -3.530598     -7.333513      4.485164
  H      -2.204799     -8.231354      3.692566
  H      -5.906586     -5.756390      2.221393
  H      -5.370003     -6.477774      3.740891
  H      -3.777586     -5.981300      1.171080
  H      -4.072500     -7.557649      1.953247
  H      -0.314239     -4.917032      0.867836
  H      -2.030551     -4.947982      0.443256
  H      -0.561683     -6.436543      2.683430
  H      -1.475664     -7.163036      1.335406
  C      -0.128381     -2.404196      0.790190
  C      -1.347911     -2.521473      1.702136
  C      -2.633862     -2.000841      1.042853
  C      -2.660073     -0.484608      0.768345
  C      -4.086156      0.001685      0.786805
  C      -4.617919      0.614684      1.930044
  C      -5.974566      0.920826      2.024304
  C      -6.854845      0.625641      0.969626
  C      -8.303315      0.902001      1.083282
  C      -9.049600      1.334399     -0.026681
  C     -10.417138      1.583692      0.085163
  C     -11.068141      1.403719      1.308200
  C     -10.339360      0.973223      2.419680
  C      -8.971508      0.725936      2.308085
  C      -6.313177      0.049001     -0.192841
  C      -4.956943     -0.257142     -0.280985
  C      -6.349492     -3.130809      2.208096
  C      -5.735165     -3.553267      3.546825
  C      -6.812600     -4.077868      4.506028
  C      -6.285687     -4.458919      5.893777
  C      -7.374305     -4.965459      6.803447
  C      -7.996069     -6.198257      6.557239
  C      -9.010783     -6.671633      7.383430
  C      -9.441623     -5.933418      8.501023
  C     -10.491364     -6.455354      9.402645
  C     -10.639131     -7.838213      9.613052
  C     -11.623578     -8.334317     10.465844
  C     -12.483408     -7.457913     11.132105
  C     -12.347407     -6.081830     10.935720
  C     -11.364248     -5.586891     10.080401
  C      -8.822488     -4.695817      8.740161
  C      -7.812685     -4.222030      7.904476
  C      -0.139385     -5.187839      7.061954
  C      -1.464346     -4.620353      6.547153
  C      -2.587480     -4.633969      7.600329
  C      -3.071119     -6.012943      8.056738
  C      -4.193910     -5.975514      9.068659
  C      -4.196141     -5.087768     10.154263
  C      -5.248774     -5.069657     11.067389
  C      -6.340071     -5.945807     10.939129
  C      -7.486270     -5.888043     11.871177
  C      -8.197572     -7.048168     12.221588
  C      -9.296058     -6.984740     13.076995
  C      -9.708914     -5.758883     13.602596
  C      -9.011209     -4.596343     13.265977
  C      -7.912715     -4.660795     12.409667
  C      -6.322041     -6.853391      9.867644
  C      -5.275150     -6.858674      8.950285
  H       0.771720     -2.816833      1.267585
  H       0.062256     -1.342598      0.580852
  H      -0.281205     -2.908272     -0.174787
  H      -1.161213     -1.891995      2.586958
  H      -3.459959     -2.234394      1.730405
  H      -2.839981     -2.558987      0.114434
  H      -2.175334     -0.253408     -0.192037
  H      -2.088176      0.035777      1.554341
  H      -3.945537      0.881764      2.751549
  H      -6.356400      1.418284      2.917797
  H      -8.546368      1.501912     -0.980712
  H     -10.976494      1.928997     -0.785996
  H     -12.138158      1.598551      1.394560
  H     -10.841076      0.821696      3.377055
  H      -8.414398      0.367428      3.176158
  H      -6.973306     -0.190640     -1.028440
  H      -4.570087     -0.726126     -1.189109
  H      -6.882325     -3.959279      1.719262
  H      -5.583564     -2.753200      1.518727
  H      -7.079242     -2.325318      2.372407
  H      -5.286571     -2.661376      4.007228
  H      -7.328391     -4.940286      4.052860
  H      -7.579184     -3.293051      4.609813
  H      -5.797119     -3.584147      6.353472
  H      -5.501891     -5.228194      5.788534
  H      -7.681650     -6.800185      5.699885
  H      -9.487856     -7.625675      7.152629
  H      -9.955474     -8.533326      9.122363
  H     -11.713022     -9.411263     10.619948
  H     -13.253437     -7.844835     11.801432
  H     -13.015588     -5.387835     11.448668
  H     -11.283669     -4.510412      9.920520
  H      -9.105547     -4.115357      9.619331
  H      -7.333931     -3.265966      8.131037
  H       0.646556     -5.102618      6.298655
  H       0.177976     -4.609319      7.940583
  H      -0.209769     -6.239725      7.368396
  H      -1.278434     -3.561724      6.316493
  H      -2.222727     -4.059508      8.467239
  H      -3.443906     -4.073974      7.189956
  H      -2.222335     -6.581021      8.476671
  H      -3.427447     -6.582741      7.184354
  H      -3.360753     -4.399399     10.299188
  H      -5.215481     -4.374140     11.907941
  H      -7.877490     -8.014002     11.827138
  H      -9.836855     -7.897736     13.329955
  H     -10.573955     -5.708880     14.265593
  H      -9.331768     -3.631482     13.663277
  H      -7.392638     -3.742813     12.129339
  H      -7.168629     -7.524191      9.717933
  H      -5.309831     -7.551551      8.105535
  N      -2.848067     -2.566624      4.448965
  N      -2.932798     -1.308916      4.833273
  H      -3.579185     -0.732157      4.285286
  H      -2.990963     -1.164820      5.844330
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674446288012
  N      -1.578906     -3.889647      2.232646
  C      -1.327212     -4.985982      1.297429
  C      -1.437934     -6.308977      2.031581
  N      -2.641136     -6.291989      2.901173
  C      -3.897180     -6.485378      2.135254
  C      -5.043726     -5.843573      2.893867
  N      -4.626833     -4.522766      3.373925
  Mo     -2.728388     -4.208602      3.811188
  N      -1.902119     -5.247167      5.264406
  C      -1.590054     -6.665661      5.077660
  C      -2.531992     -7.240860      4.038322
  H      -1.715917     -7.229123      6.014111
  H      -0.534956     -6.798165      4.775350
  H      -3.534371     -7.339361      4.477907
  H      -2.206393     -8.234438      3.686292
  H      -5.907609     -5.758461      2.216634
  H      -5.371561     -6.481842      3.735590
  H      -3.777755     -5.980277      1.167405
  H      -4.072794     -7.558116      1.946655
  H      -0.314842     -4.913340      0.869376
  H      -2.030644     -4.945523      0.443036
  H      -0.562982     -6.435718      2.683030
  H      -1.474276     -7.161668      1.332906
  C      -0.124882     -2.399325      0.804707
  C      -1.351713     -2.520557      1.706357
  C      -2.633712     -2.001765      1.037277
  C      -2.662575     -0.482766      0.776735
  C      -4.088935      0.002910      0.792466
  C      -4.625237      0.611404      1.935997
  C      -5.981762      0.919944      2.025110
  C      -6.857291      0.631975      0.964525
  C      -8.305482      0.912840      1.071097
  C      -9.043713      1.350461     -0.042262
  C     -10.410980      1.604248      0.061951
  C     -11.069837      1.423662      1.280691
  C     -10.349161      0.988160      2.395495
  C      -8.981530      0.736362      2.291517
  C      -6.310987      0.059303     -0.197835
  C      -4.955105     -0.249281     -0.280718
  C      -6.353591     -3.135982      2.206508
  C      -5.738082     -3.557011      3.545057
  C      -6.814388     -4.081190      4.506049
  C      -6.286690     -4.456970      5.894901
  C      -7.373547     -4.966071      6.805448
  C      -7.994885     -6.198920      6.558124
  C      -9.008113     -6.674406      7.384835
  C      -9.438503     -5.938154      8.503955
  C     -10.487464     -6.461821      9.405645
  C     -10.632596     -7.844786      9.617238
  C     -11.617001     -8.342106     10.469446
  C     -12.479707     -7.466946     11.133530
  C     -12.346596     -6.090788     10.935714
  C     -11.363206     -5.594585     10.081429
  C      -8.819649     -4.700661      8.744459
  C      -7.810695     -4.225135      7.908633
  C      -0.140099     -5.195723      7.057910
  C      -1.465866     -4.627048      6.546509
  C      -2.586096     -4.639394      7.602717
  C      -3.069652     -6.017526      8.061421
  C      -4.191010     -5.978258      9.074887
  C      -4.194799     -5.085752     10.156468
  C      -5.246993     -5.066233     11.070223
  C      -6.336773     -5.944619     10.945913
  C      -7.482331     -5.885243     11.878455
  C      -8.192008     -7.045157     12.232979
  C      -9.289165     -6.980557     13.090030
  C      -9.702062     -5.753791     13.613559
  C      -9.006063     -4.591475     13.272697
  C      -7.909238     -4.657039     12.414330
  C      -6.317484     -6.856477      9.877948
  C      -5.270618     -6.864145      8.960798
  H       0.771953     -2.810484      1.289529
  H       0.065076     -1.337117      0.597784
  H      -0.268231     -2.902915     -0.161966
  H      -1.174446     -1.891081      2.592911
  H      -3.466319     -2.246030      1.713435
  H      -2.826054     -2.552004      0.101284
  H      -2.173578     -0.241863     -0.179090
  H      -2.094847      0.031405      1.569798
  H      -3.956161      0.874535      2.761362
  H      -6.367054      1.414186      2.918894
  H      -8.534212      1.518469     -0.992840
  H     -10.963983      1.953563     -0.811658
  H     -12.139669      1.621977      1.361258
  H     -10.857142      0.836226      3.349496
  H      -8.430722      0.374002      3.161999
  H      -6.967588     -0.174767     -1.037765
  H      -4.564545     -0.714209     -1.189356
  H      -6.893993     -3.962498      1.722783
  H      -5.586493     -2.767479      1.513304
  H      -7.076246     -2.323858      2.369179
  H      -5.289153     -2.664415      4.003820
  H      -7.328025     -4.945961      4.055042
  H      -7.582977     -3.298017      4.607426
  H      -5.802716     -3.578666      6.352781
  H      -5.498689     -5.222294      5.791935
  H      -7.681389     -6.799283      5.699331
  H      -9.485276     -7.628132      7.152869
  H      -9.947049     -8.538990      9.127886
  H     -11.704438     -9.419100     10.624330
  H     -13.249850     -7.854856     11.802144
  H     -13.017336     -5.397660     11.446490
  H     -11.285276     -4.518149      9.920047
  H      -9.101805     -4.121745      9.624930
  H      -7.332462     -3.269076      8.136279
  H       0.643896     -5.111557      6.292481
  H       0.180256     -4.617619      7.935684
  H      -0.211183     -6.247587      7.364396
  H      -1.279996     -3.568573      6.315328
  H      -2.218749     -4.064505      8.468154
  H      -3.443337     -4.079169      7.194485
  H      -2.220684     -6.585776      8.480766
  H      -3.427291     -6.588426      7.190235
  H      -3.361385     -4.394405     10.297897
  H      -5.214739     -4.366849     11.907636
  H      -7.871478     -8.011820     11.840837
  H      -9.828530     -7.893504     13.346454
  H     -10.565766     -5.702915     14.278237
  H      -9.326573     -3.625913     13.668329
  H      -7.390369     -3.739262     12.131030
  H      -7.162778     -7.529548      9.731200
  H      -5.304125     -7.560752      8.119075
  N      -2.852854     -2.570770      4.450880
  N      -2.941655     -1.312564      4.832581
  H      -3.589240     -0.738824      4.282823
  H      -3.000344     -1.166355      5.843299
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674461850619
  N      -1.577298     -3.886967      2.235131
  C      -1.322171     -4.981113      1.298254
  C      -1.434512     -6.306135      2.028630
  N      -2.640183     -6.291799      2.894885
  C      -3.894389     -6.482329      2.124993
  C      -5.042196     -5.842169      2.883067
  N      -4.625501     -4.522415      3.366577
  Mo     -2.728220     -4.211264      3.811179
  N      -1.907078     -5.255530      5.263480
  C      -1.596008     -6.673650      5.073436
  C      -2.534561     -7.244724      4.028815
  H      -1.725665     -7.239993      6.007728
  H      -0.539933     -6.806646      4.774778
  H      -3.538373     -7.345794      4.464463
  H      -2.207548     -8.236779      3.673825
  H      -5.904606     -5.755266      2.204202
  H      -5.371762     -6.482047      3.722802
  H      -3.772362     -5.974136      1.159149
  H      -4.070122     -7.554411      1.932820
  H      -0.308635     -4.906762      0.873160
  H      -2.023098     -4.938798      0.441888
  H      -0.561446     -6.434319      2.682403
  H      -1.468885     -7.157209      1.327928
  C      -0.113644     -2.389893      0.825799
  C      -1.352198     -2.517184      1.710343
  C      -2.627758     -2.004856      1.023480
  C      -2.664021     -0.482393      0.779123
  C      -4.091883     -0.001032      0.798826
  C      -4.624886      0.612824      1.941074
  C      -5.981933      0.918467      2.034397
  C      -6.861213      0.622721      0.979101
  C      -8.309735      0.899618      1.090853
  C      -9.054583      1.328113     -0.021783
  C     -10.422077      1.578362      0.087049
  C     -11.074854      1.403157      1.309882
  C     -10.347718      0.976818      2.423969
  C      -8.979754      0.728668      2.315326
  C      -6.318138      0.045285     -0.182513
  C      -4.962070     -0.260617     -0.269441
  C      -6.353506     -3.139360      2.195975
  C      -5.736360     -3.556118      3.535100
  C      -6.812249     -4.076860      4.498716
  C      -6.285052     -4.445557      5.889752
  C      -7.371377     -4.956791      6.799760
  C      -7.991721     -6.189843      6.551302
  C      -9.004655     -6.666752      7.377418
  C      -9.436084     -5.931674      8.496898
  C     -10.485007     -6.456658      9.398097
  C     -10.627877     -7.839664      9.610891
  C     -11.612641     -8.337913     10.462156
  C     -12.477913     -7.463696     11.123966
  C     -12.347136     -6.087471     10.924969
  C     -11.363413     -5.590306     10.071727
  C      -8.817998     -4.693983      8.738808
  C      -7.808769     -4.217337      7.903878
  C      -0.139892     -5.210381      7.052661
  C      -1.464906     -4.637113      6.544591
  C      -2.582381     -4.645458      7.603832
  C      -3.069728     -6.021671      8.063772
  C      -4.191567     -5.978953      9.076581
  C      -4.197264     -5.081370     10.153880
  C      -5.250475     -5.058382     11.066476
  C      -6.339615     -5.937839     10.945073
  C      -7.485986     -5.874975     11.876234
  C      -8.195969     -7.033573     12.234562
  C      -9.293538     -6.965895     13.090780
  C      -9.706514     -5.737307     13.609929
  C      -9.010252     -4.576254     13.265319
  C      -7.913184     -4.644862     12.407523
  C      -6.318329     -6.854804      9.881398
  C      -5.270399     -6.866319      8.965728
  H       0.778397     -2.794966      1.324467
  H       0.072859     -1.326892      0.619557
  H      -0.239715     -2.896012     -0.141939
  H      -1.191714     -1.885559      2.598298
  H      -3.469772     -2.264330      1.682157
  H      -2.798053     -2.545808      0.077991
  H      -2.174829     -0.229226     -0.173446
  H      -2.099068      0.026159      1.577716
  H      -3.952657      0.883595      2.761493
  H      -6.364304      1.416962      2.927075
  H      -8.550035      1.492198     -0.975661
  H     -10.980086      1.920654     -0.786155
  H     -12.144918      1.598592      1.394310
  H     -10.850739      0.829108      3.381254
  H      -8.424041      0.373483      3.185659
  H      -6.977739     -0.195263     -1.018239
  H      -4.574155     -0.728967     -1.177458
  H      -6.910936     -3.961778      1.724807
  H      -5.584241     -2.791904      1.494110
  H      -7.060377     -2.312682      2.354270
  H      -5.286345     -2.662154      3.990125
  H      -7.323601     -4.944766      4.051248
  H      -7.582676     -3.294878      4.595282
  H      -5.806276     -3.563357      6.345612
  H      -5.492588     -5.206720      5.789791
  H      -7.677601     -6.789273      5.692065
  H      -9.480811     -7.620793      7.144658
  H      -9.940123     -8.532816      9.123133
  H     -11.698479     -9.414926     10.617783
  H     -13.248366     -7.852458     11.791737
  H     -13.019995     -5.395091     11.433972
  H     -11.287495     -4.513959      9.908886
  H      -9.100315     -4.116158      9.619923
  H      -7.330725     -3.261348      8.132190
  H       0.642713     -5.128915      6.285505
  H       0.184613     -4.633558      7.929743
  H      -0.214237     -6.262061      7.359048
  H      -1.276573     -3.579096      6.313560
  H      -2.211050     -4.071664      8.468227
  H      -3.439074     -4.082782      7.197755
  H      -2.222717     -6.592259      8.483949
  H      -3.428704     -6.592837      7.193275
  H      -3.364914     -4.388350     10.293079
  H      -5.219482     -4.354803     11.900444
  H      -7.875173     -8.001669     11.846134
  H      -9.832926     -7.877981     13.350297
  H     -10.570538     -5.684010     14.274015
  H      -9.330654     -3.609303     13.657640
  H      -7.394042     -3.728100     12.121406
  H      -7.162643     -7.529680      9.737279
  H      -5.302035     -7.567069      8.127365
  N      -2.852433     -2.574722      4.453952
  N      -2.945194     -1.315916      4.832203
  H      -3.596860     -0.746246      4.283098
  H      -2.998856     -1.166318      5.842648
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674467579060
  N      -1.579840     -3.882998      2.239833
  C      -1.323046     -4.975309      1.301261
  C      -1.438374     -6.301756      2.028473
  N      -2.646094     -6.288016      2.892087
  C      -3.898747     -6.473975      2.118506
  C      -5.046980     -5.834927      2.876667
  N      -4.629678     -4.516567      3.363819
  Mo     -2.732911     -4.209845      3.813531
  N      -1.917948     -5.259731      5.265373
  C      -1.608202     -6.677743      5.072294
  C      -2.544109     -7.244808      4.023042
  H      -1.741515     -7.246358      6.004733
  H      -0.551375     -6.811469      4.776650
  H      -3.549144     -7.347948      4.455310
  H      -2.216007     -8.235523      3.665284
  H      -5.908803     -5.745813      2.197339
  H      -5.377858     -6.476637      3.714496
  H      -3.773807     -5.961506      1.155312
  H      -4.075528     -7.544967      1.921444
  H      -0.308303     -4.900820      0.879041
  H      -2.021555     -4.930266      0.443098
  H      -0.567035     -6.432126      2.684134
  H      -1.472009     -7.151424      1.326041
  C      -0.110354     -2.382796      0.840063
  C      -1.353696     -2.512624      1.717480
  C      -2.626546     -2.001049      1.024935
  C      -2.662465     -0.478398      0.781926
  C      -4.090492      0.002601      0.794216
  C      -4.630679      0.612125      1.935322
  C      -5.987914      0.919098      2.020586
  C      -6.860383      0.628906      0.958092
  C      -8.309065      0.908098      1.060886
  C      -9.045741      1.341156     -0.055490
  C     -10.413376      1.593979      0.044837
  C     -11.074737      1.416933      1.262808
  C     -10.355859      0.986143      2.380515
  C      -8.987701      0.735400      2.280323
  C      -6.310097      0.054909     -0.201796
  C      -4.953807     -0.252240     -0.280725
  C      -6.360422     -3.133363      2.196577
  C      -5.740108     -3.550305      3.534249
  C      -6.814200     -4.071233      4.500004
  C      -6.283910     -4.441335      5.889589
  C      -7.367736     -4.954422      6.801552
  C      -7.987918     -6.187550      6.553223
  C      -8.998454     -6.665966      7.381455
  C      -9.427328     -5.932448      8.502820
  C     -10.472907     -6.459557      9.406585
  C     -10.613053     -7.842985      9.618399
  C     -11.594392     -8.343466     10.472321
  C     -12.458572     -7.471053     11.137906
  C     -12.330282     -6.094413     10.940045
  C     -11.350158     -5.595012     10.083997
  C      -8.809618     -4.694596      8.744619
  C      -7.802911     -4.216335      7.907625
  C      -0.149925     -5.219217      7.053935
  C      -1.475421     -4.645112      6.548136
  C      -2.592292     -4.656854      7.607897
  C      -3.077521     -6.033882      8.067642
  C      -4.196365     -5.991938      9.083931
  C      -4.197507     -5.095764     10.162485
  C      -5.248112     -5.072047     11.078032
  C      -6.339159     -5.949438     10.958447
  C      -7.483443     -5.884968     11.892052
  C      -8.195029     -7.042298     12.251299
  C      -9.290820     -6.972752     13.109638
  C      -9.700405     -5.743521     13.629985
  C      -9.002515     -4.583722     13.284482
  C      -7.907190     -4.654182     12.424585
  C      -6.322079     -6.865511      9.893967
  C      -5.276748     -6.877663      8.975293
  H       0.778850     -2.788439      1.343317
  H       0.076831     -1.319321      0.636922
  H      -0.230198     -2.887132     -0.129407
  H      -1.198816     -1.881698      2.606835
  H      -3.471496     -2.261729      1.679329
  H      -2.791985     -2.540403      0.077727
  H      -2.168072     -0.223996     -0.167623
  H      -2.101992      0.029771      1.583951
  H      -3.964287      0.877557      2.762063
  H      -6.375411      1.414380      2.912839
  H      -8.534582      1.506843     -1.005575
  H     -10.964756      1.939764     -0.831199
  H     -12.144921      1.614392      1.340727
  H     -10.865376      0.836987      3.334134
  H      -8.438895      0.376843      3.153647
  H      -6.964179     -0.182029     -1.042881
  H      -4.560287     -0.717593     -1.187874
  H      -6.924573     -3.953647      1.729724
  H      -5.592082     -2.791638      1.490890
  H      -7.061762     -2.302335      2.356400
  H      -5.289277     -2.656288      3.988397
  H      -7.326083     -4.938991      4.052843
  H      -7.584400     -3.289298      4.598600
  H      -5.804476     -3.559480      6.345378
  H      -5.491318     -5.201845      5.785754
  H      -7.675565     -6.785946      5.692635
  H      -9.474293     -7.620261      7.149049
  H      -9.925747     -8.534386      9.127507
  H     -11.678299     -9.420756     10.627095
  H     -13.226244     -7.861629     11.807821
  H     -13.002231     -5.403561     11.452301
  H     -11.275854     -4.518402      9.922084
  H      -9.090148     -4.117934      9.627074
  H      -7.324827     -3.260287      8.135508
  H       0.632562     -5.134831      6.286974
  H       0.174343     -4.644873      7.932740
  H      -0.223589     -6.271870      7.357106
  H      -1.287995     -3.586187      6.320582
  H      -2.221174     -4.083311      8.472536
  H      -3.450106     -4.095262      7.202969
  H      -2.229269     -6.604765      8.484915
  H      -3.439275     -6.604596      7.197985
  H      -3.363588     -4.404373     10.300473
  H      -5.213660     -4.369428     11.912670
  H      -7.876865     -8.010809     11.861751
  H      -9.831426     -7.883911     13.369870
  H     -10.563052     -5.688768     14.295746
  H      -9.320237     -3.616296     13.677812
  H      -7.386766     -3.738357     12.137815
  H      -7.167672     -7.539269      9.752012
  H      -5.311651     -7.577370      8.136182
  N      -2.856072     -2.574033      4.458508
  N      -2.950288     -1.315211      4.835648
  H      -3.598584     -0.744771      4.283626
  H      -3.005686     -1.164028      5.845690
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674472635934
  N      -1.578796     -3.880028      2.242645
  C      -1.318623     -4.970964      1.303330
  C      -1.434945     -6.298436      2.028403
  N      -2.644485     -6.286466      2.889664
  C      -3.895451     -6.469308      2.112676
  C      -5.044896     -5.832384      2.870608
  N      -4.628045     -4.515483      3.362166
  Mo     -2.731927     -4.210490      3.815235
  N      -1.919487     -5.264317      5.265696
  C      -1.611010     -6.682403      5.070786
  C      -2.544934     -7.246507      4.018048
  H      -1.747153     -7.252321      6.002048
  H      -0.553680     -6.816897      4.777304
  H      -3.550780     -7.351668      4.447808
  H      -2.215622     -8.235964      3.657917
  H      -5.905962     -5.741144      2.190542
  H      -5.377131     -6.476600      3.706035
  H      -3.768053     -5.952798      1.151977
  H      -4.072157     -7.539432      1.911023
  H      -0.302718     -4.895220      0.884094
  H      -2.014727     -4.924820      0.443288
  H      -0.564906     -6.429294      2.685727
  H      -1.466783     -7.147160      1.324741
  C      -0.110484     -2.375457      0.846077
  C      -1.354910     -2.509060      1.721235
  C      -2.628420     -2.000578      1.027567
  C      -2.665515     -0.478686      0.780408
  C      -4.093751      0.001472      0.792410
  C      -4.633571      0.612396      1.932948
  C      -5.990721      0.919539      2.018147
  C      -6.863645      0.627752      0.956420
  C      -8.312106      0.907733      1.059187
  C      -9.049045      1.339994     -0.057289
  C     -10.416529      1.593606      0.043339
  C     -11.077572      1.418179      1.261706
  C     -10.358451      0.987954      2.379487
  C      -8.990457      0.736347      2.278947
  C      -6.313839      0.051960     -0.202708
  C      -4.957477     -0.255209     -0.281723
  C      -6.360657     -3.132263      2.197259
  C      -5.738071     -3.549397      3.533948
  C      -6.811112     -4.070988      4.500412
  C      -6.279436     -4.444150      5.888715
  C      -7.362707     -4.957298      6.801098
  C      -7.983885     -6.189866      6.552550
  C      -8.994786     -6.667446      7.380944
  C      -9.422328     -5.934006      8.502728
  C     -10.468403     -6.460451      9.406069
  C     -10.610673     -7.844013      9.615586
  C     -11.592469     -8.344302     10.469083
  C     -12.454777     -7.471480     11.136646
  C     -12.324102     -6.094702     10.941254
  C     -11.343697     -5.595522     10.085376
  C      -8.803266     -4.696946      8.745039
  C      -7.796739     -4.219166      7.907622
  C      -0.151712     -5.229270      7.054581
  C      -1.476235     -4.652389      6.549448
  C      -2.593171     -4.663592      7.609150
  C      -3.080468     -6.039994      8.068839
  C      -4.199833     -5.995818      9.084647
  C      -4.199532     -5.098293     10.162172
  C      -5.249974     -5.071652     11.077699
  C      -6.342054     -5.948057     10.959706
  C      -7.485956     -5.880734     11.893661
  C      -8.197480     -7.036845     12.256924
  C      -9.292728     -6.964497     13.115721
  C      -9.702023     -5.733537     13.632218
  C      -9.004335     -4.574875     13.282555
  C      -7.909305     -4.648193     12.422502
  C      -6.326282     -6.865790      9.896665
  C      -5.281331     -6.880277      8.977444
  H       0.778693     -2.779538      1.350589
  H       0.074614     -1.311327      0.644499
  H      -0.227100     -2.878936     -0.124284
  H      -1.203030     -1.877958      2.611037
  H      -3.472719     -2.259857      1.683212
  H      -2.794143     -2.542095      0.081671
  H      -2.171637     -0.226658     -0.170034
  H      -2.105030      0.032144      1.580772
  H      -3.967245      0.878596      2.759528
  H      -6.377518      1.416336      2.909854
  H      -8.538293      1.504338     -1.007863
  H     -10.967962      1.938785     -0.832901
  H     -12.147619      1.616271      1.339829
  H     -10.867498      0.839789      3.333513
  H      -8.441871      0.378190      3.152567
  H      -6.968009     -0.186175     -1.043410
  H      -4.564417     -0.722162     -1.188235
  H      -6.929961     -3.950999      1.733924
  H      -5.593334     -2.794681      1.488530
  H      -7.058040     -2.298163      2.358358
  H      -5.287076     -2.655339      3.987760
  H      -7.323860     -4.937942      4.052541
  H      -7.580768     -3.288779      4.601146
  H      -5.797641     -3.564076      6.345376
  H      -5.488560     -5.205909      5.781579
  H      -7.672655     -6.788055      5.691438
  H      -9.471829     -7.621071      7.148138
  H      -9.924626     -8.535530      9.123076
  H     -11.678118     -9.421703     10.622144
  H     -13.222700     -7.861929     11.806345
  H     -12.994342     -5.403651     11.455483
  H     -11.267132     -4.518726      9.925569
  H      -9.083431     -4.120148      9.627569
  H      -7.317508     -3.263557      8.135049
  H       0.631167     -5.144871      6.288013
  H       0.173058     -4.656294      7.934117
  H      -0.226732     -6.282150      7.356583
  H      -1.287006     -3.593403      6.323608
  H      -2.221364     -4.090618      8.473895
  H      -3.450203     -4.100807      7.204109
  H      -2.233413     -6.612249      8.486674
  H      -3.442944     -6.610464      7.199374
  H      -3.364437     -4.408148     10.299429
  H      -5.214292     -4.368179     11.911521
  H      -7.879451     -8.006542     11.870321
  H      -9.833220     -7.874773     13.379155
  H     -10.564299     -5.676602     14.298279
  H      -9.321973     -3.606175     13.672799
  H      -7.389066     -3.733347     12.132362
  H      -7.172677     -7.538891      9.756236
  H      -5.317272     -7.580967      8.139202
  N      -2.855655     -2.575507      4.462547
  N      -2.951288     -1.316735      4.838714
  H      -3.601338     -0.747119      4.287991
  H      -3.002015     -1.163678      5.848653
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674475197668
  N      -1.576268     -3.877803      2.244189
  C      -1.313978     -4.967804      1.304337
  C      -1.433819     -6.296193      2.027175
  N      -2.645535     -6.284196      2.885476
  C      -3.894754     -6.463831      2.105085
  C      -5.045239     -5.827373      2.861851
  N      -4.627836     -4.512216      3.357336
  Mo     -2.732226     -4.209935      3.814375
  N      -1.923120     -5.267118      5.264236
  C      -1.616908     -6.685480      5.067796
  C      -2.549803     -7.246382      4.012394
  H      -1.755801     -7.256475      5.997992
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  H      -2.220969     -8.235666      3.651330
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  H      -5.379991     -6.473289      3.695016
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  H      -4.072068     -7.533201      1.900109
  H      -0.296633     -4.892395      0.888465
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  C      -9.051944      1.329483     -0.048689
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  C     -10.359095      0.966376      2.387749
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  C      -6.313213      0.048391     -0.198434
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  C      -6.278401     -4.440178      5.883714
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  C     -11.586537     -8.341067     10.468228
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  C     -11.340328     -5.592151     10.083326
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  C      -4.202299     -5.999223      9.085732
  C      -4.198387     -5.103537     10.164850
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  H       0.782747     -2.774028      1.358901
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  H      -8.542133      1.498026     -0.999038
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  H     -12.990287     -5.401253     11.454464
  H     -11.264498     -4.515331      9.923308
  H      -9.081235     -4.115525      9.623605
  H      -7.316434     -3.258559      8.129850
  H       0.627853     -5.150913      6.287372
  H       0.169135     -4.665398      7.934245
  H      -0.231260     -6.289811      7.353225
  H      -1.288920     -3.598437      6.324414
  H      -2.224702     -4.095547      8.472967
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  H      -2.236330     -6.616839      8.486970
  H      -3.446902     -6.616072      7.200453
  H      -3.360599     -4.416819     10.302985
  H      -5.210444     -4.372349     11.915422
  H      -7.887533     -8.001000     11.870618
  H      -9.841019     -7.864178     13.379339
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  H      -9.317884     -3.597103     13.674233
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  N      -2.856547     -2.575297      4.462903
  N      -2.954037     -1.316490      4.838025
  H      -3.604971     -0.747951      4.287161
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126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674476792165
  N      -1.574912     -3.875980      2.246295
  C      -1.309792     -4.964936      1.306038
  C      -1.432199     -6.294221      2.026882
  N      -2.646117     -6.283013      2.882033
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  N      -4.628527     -4.511431      3.353120
  Mo     -2.733638     -4.210484      3.814043
  N      -1.927418     -5.270558      5.263396
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  C      -2.554057     -7.247308      4.007486
  H      -1.765099     -7.261051      5.995211
  H      -0.564990     -6.826365      4.776436
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  H      -4.070611     -7.528929      1.889749
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  H      -1.461744     -7.140812      1.320547
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  C      -2.623283     -1.996628      1.031783
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  C      -4.635319      0.608475      1.941306
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  H      -8.541523      1.497214     -0.998578
  H     -10.973080      1.922047     -0.822918
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  H     -10.870532      0.806145      3.338921
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  H      -6.965037     -0.189448     -1.039087
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  H      -7.671105     -6.784635      5.683740
  H      -9.468494     -7.617694      7.142590
  H      -9.916055     -8.532684      9.118912
  H     -11.665886     -9.420185     10.621353
  H     -13.210000     -7.861549     11.807831
  H     -12.984388     -5.403299     11.456369
  H     -11.260368     -4.516845      9.923543
  H      -9.076940     -4.117193      9.621975
  H      -7.313648     -3.259784      8.126793
  H       0.624070     -5.156481      6.286212
  H       0.165536     -4.672901      7.933770
  H      -0.235472     -6.296382      7.350627
  H      -1.291695     -3.603335      6.324781
  H      -2.227957     -4.099272      8.472191
  H      -3.457010     -4.111697      7.202880
  H      -2.237611     -6.620253      8.489277
  H      -3.449437     -6.622234      7.203826
  H      -3.356216     -4.423652     10.307107
  H      -5.205547     -4.374794     11.920351
  H      -7.892484     -7.995187     11.875184
  H      -9.845268     -7.853316     13.384276
  H     -10.564545     -5.651484     14.304001
  H      -9.312069     -3.587394     13.677878
  H      -7.379756     -3.724584     12.137352
  H      -7.186085     -7.527037      9.758410
  H      -5.332073     -7.577495      8.139982
  N      -2.858887     -2.576334      4.464168
  N      -2.956936     -1.317806      4.839859
  H      -3.608345     -0.749121      4.289729
  H      -3.005192     -1.163679      5.849727
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674478298253
  N      -1.573854     -3.873558      2.248828
  C      -1.305447     -4.960834      1.307606
  C      -1.429904     -6.291516      2.025658
  N      -2.645978     -6.282039      2.877632
  C      -3.891323     -6.456774      2.090068
  C      -5.045058     -5.824143      2.845080
  N      -4.629207     -4.511886      3.349051
  Mo     -2.735096     -4.211861      3.814009
  N      -1.931370     -5.275529      5.262123
  C      -1.628470     -6.694175      5.063108
  C      -2.557395     -7.249066      4.001028
  H      -1.773704     -7.267567      5.990939
  H      -0.569888     -6.832249      4.776012
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  H      -5.901798     -5.726704      2.160488
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  H      -1.457651     -7.136758      1.317633
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  C      -2.663630     -0.470662      0.793819
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  C      -8.996608      0.710686      2.281570
  C      -6.311241      0.050578     -0.196493
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  C      -6.811505     -4.068249      4.487712
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  C     -12.310438     -6.095266     10.941627
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  H     -12.155522      1.580956      1.339374
  H     -10.876752      0.799609      3.332107
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  H      -6.962240     -0.186415     -1.039964
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  H      -7.580765     -3.285837      4.590206
  H      -5.793999     -3.563288      6.330746
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  H      -9.466835     -7.619548      7.141929
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  H     -11.659630     -9.421513     10.624753
  H     -13.204139     -7.862899     11.810761
  H     -12.980692     -5.404843     11.456666
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  H      -9.073350     -4.118685      9.620476
  H      -7.311727     -3.261200      8.123636
  H       0.620700     -5.163909      6.284380
  H       0.162658     -4.683223      7.932998
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  H      -1.293981     -3.610078      6.325214
  H      -2.230874     -4.104536      8.470939
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  H      -2.237904     -6.625133      8.492258
  H      -3.451144     -6.630954      7.208106
  H      -3.350634     -4.431748     10.311299
  H      -5.199682     -4.377375     11.925077
  H      -7.898415     -7.988246     11.879486
  H      -9.850380     -7.840063     13.389002
  H     -10.562356     -5.635909     14.308900
  H      -9.303915     -3.575742     13.681823
  H      -7.372454     -3.719147     12.140703
  H      -7.191388     -7.521553      9.761748
  H      -5.338086     -7.577425      8.142839
  N      -2.861469     -2.578577      4.466661
  N      -2.960539     -1.320406      4.843031
  H      -3.613401     -0.752092      4.294248
  H      -3.006976     -1.166628      5.853033
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658510-DQUd/orca E -6512.674478244503
  N      -1.573902     -3.872717      2.249883
  C      -1.304489     -4.959315      1.308193
  C      -1.429460     -6.290572      2.025155
  N      -2.646206     -6.281854      2.876112
  C      -3.890940     -6.455895      2.087358
  C      -5.045261     -5.824160      2.842227
  N      -4.629854     -4.512290      3.347614
  Mo     -2.736055     -4.212526      3.814112
  N      -1.933081     -5.277555      5.261645
  C      -1.630571     -6.696151      5.062072
  C      -2.558693     -7.249886      3.998708
  H      -1.776886     -7.270127      5.989398
  H      -0.571741     -6.834464      4.775983
  H      -3.568314     -7.354457      4.419487
  H      -2.229735     -8.238024      3.634681
  H      -5.901479     -5.726298      2.157041
  H      -5.384166     -6.475302      3.669618
  H      -3.754553     -5.930053      1.133001
  H      -4.067389     -7.523794      1.874033
  H      -0.283988     -4.882422      0.900314
  H      -1.991019     -4.908104      0.440748
  H      -0.565174     -6.426713      2.688963
  H      -1.456616     -7.135293      1.316490
  C      -0.102319     -2.358689      0.866780
  C      -1.350542     -2.499239      1.735309
  C      -2.622328     -1.991563      1.037667
  C      -2.663482     -0.468897      0.796461
  C      -4.093416      0.006439      0.805697
  C      -4.639668      0.609940      1.947149
  C      -5.998434      0.910845      2.029090
  C      -6.866343      0.620421      0.962963
  C      -8.316548      0.893041      1.062177
  C      -9.051614      1.327962     -0.054411
  C     -10.420696      1.574352      0.043092
  C     -11.084918      1.388830      1.258184
  C     -10.367547      0.955902      2.376087
  C      -8.998032      0.711585      2.278784
  C      -6.310187      0.052585     -0.197079
  C      -4.952263     -0.248669     -0.272729
  C      -6.362061     -3.126062      2.184497
  C      -5.739594     -3.546176      3.520398
  C      -6.812150     -4.069627      4.486463
  C      -6.278003     -4.443697      5.873476
  C      -7.358855     -4.956427      6.788888
  C      -7.980116     -6.189411      6.542330
  C      -8.988611     -6.667344      7.373426
  C      -9.413352     -5.933893      8.496366
  C     -10.455967     -6.461250      9.403154
  C     -10.594679     -7.844864      9.615037
  C     -11.572984     -8.346018     10.472040
  C     -12.435440     -7.474050     11.140608
  C     -12.308230     -6.097308     10.942834
  C     -11.331177     -5.597230     10.083632
  C      -8.794277     -4.696476      8.736676
  C      -7.790317     -4.218325      7.896389
  C      -0.164120     -5.254147      7.049648
  C      -1.487418     -4.671863      6.547520
  C      -2.603745     -4.683177      7.607921
  C      -3.087618     -6.058638      8.074884
  C      -4.203991     -6.008102      9.093698
  C      -4.192413     -5.114066     10.174098
  C      -5.241777     -5.078119     11.090483
  C      -6.343732     -5.941867     10.970564
  C      -7.486893     -5.863570     11.904591
  C      -8.208850     -7.012967     12.268619
  C      -9.302934     -6.930054     13.127920
  C      -9.700594     -5.695070     13.644015
  C      -8.992725     -4.542987     13.293126
  C      -7.898825     -4.626838     12.432493
  C      -6.338908     -6.857165      9.905465
  C      -5.295037     -6.880578      8.985099
  H       0.786000     -2.760483      1.374650
  H       0.079600     -1.293364      0.668633
  H      -0.211867     -2.860406     -0.105346
  H      -1.204759     -1.871204      2.628316
  H      -3.468551     -2.256113      1.688775
  H      -2.782137     -2.530923      0.089488
  H      -2.167487     -0.211412     -0.151400
  H      -2.107503      0.040280      1.600994
  H      -3.977044      0.875723      2.776883
  H      -6.390830      1.401407      2.921821
  H      -8.538244      1.499980     -1.002192
  H     -10.970953      1.921792     -0.832998
  H     -12.156185      1.581315      1.333569
  H     -10.879272      0.799998      3.327442
  H      -8.450342      0.351441      3.152147
  H      -6.960403     -0.184118     -1.041233
  H      -4.554265     -0.709921     -1.180004
  H      -6.936869     -3.941455      1.722146
  H      -5.594101     -2.792273      1.474656
  H      -7.054776     -2.288287      2.346572
  H      -5.289273     -2.652708      3.975761
  H      -7.324852     -4.936305      4.038046
  H      -7.581816     -3.287623      4.589041
  H      -5.794425     -3.564052      6.329108
  H      -5.488213     -5.206300      5.764425
  H      -7.670886     -6.787749      5.680583
  H      -9.465890     -7.621170      7.142007
  H      -9.908950     -8.535895      9.121411
  H     -11.655950     -9.423358     10.626972
  H     -13.200651     -7.865049     11.813082
  H     -12.978603     -5.406988     11.457853
  H     -11.257251     -4.520487      9.922310
  H      -9.071970     -4.120146      9.620316
  H      -7.311172     -3.262403      8.122737
  H       0.619131     -5.166616      6.283807
  H       0.161225     -4.687112      7.932818
  H      -0.241170     -6.308720      7.345215
  H      -1.295227     -3.612606      6.325359
  H      -2.232385     -4.106383      8.470374
  H      -3.461889     -4.122973      7.201850
  H      -2.238295     -6.626921      8.493288
  H      -3.452220     -6.634229      7.209813
  H      -3.349248     -4.433945     10.312237
  H      -5.197971     -4.377525     11.926364
  H      -7.900036     -7.985763     11.882328
  H      -9.851727     -7.835152     13.391965
  H     -10.561574     -5.629965     14.311030
  H      -9.301341     -3.571201     13.682939
  H      -7.370196     -3.717018     12.141609
  H      -7.192800     -7.520513      9.764247
  H      -5.340035     -7.578274      8.144857
  N      -2.862439     -2.579631      4.467891
  N      -2.961538     -1.321518      4.844417
  H      -3.615052     -0.753365      4.296259
  H      -3.007102     -1.167829      5.854478
