141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.586352649354
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  N      -5.073321     -1.569123      5.366203
  H      -6.049397     -1.449392      5.637334
  H      -4.428935     -0.803413      5.563750
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.616671791298
  N      -3.145710     -3.599812      2.228684
  C      -3.074106     -4.580968      1.153864
  C      -2.530340     -5.887028      1.724457
  N      -3.341180     -6.252217      2.903112
  C      -4.545526     -6.991772      2.501315
  C      -5.610429     -6.848813      3.582373
  N      -5.801164     -5.446737      3.954492
  Mo     -4.014040     -4.414985      3.881480
  N      -2.752211     -5.089611      5.324254
  C      -1.783944     -6.003944      4.739925
  C      -2.538397     -7.011827      3.881187
  H      -1.196825     -6.564936      5.477024
  H      -1.054220     -5.461406      4.109472
  H      -3.209242     -7.561930      4.550014
  H      -1.865520     -7.723442      3.370649
  H      -6.524319     -7.314594      3.183577
  H      -5.318916     -7.449179      4.467221
  H      -4.935216     -6.535467      1.581959
  H      -4.313603     -8.053787      2.300204
  H      -2.438024     -4.265419      0.320192
  H      -4.070737     -4.768800      0.707543
  H      -1.499133     -5.712365      2.054026
  H      -2.531148     -6.702346      0.979718
  C      -0.284395     -1.228892     -3.473891
  C      -1.008751     -0.988162     -2.149759
  C      -1.892688     -2.190046     -1.769746
  N      -2.656032     -2.096553     -0.534304
  C      -3.685301     -1.071692     -0.525039
  C      -4.589310     -1.319100      0.676022
  C      -3.789160     -1.230714      1.975435
  C      -2.611980     -2.246621      1.991868
  C      -1.642257     -1.923339      3.182790
  C      -1.240966     -0.439493      3.368147
  C       0.248077     -0.450490      3.742268
  C       0.796158     -1.632837      2.940644
  C      -0.292949     -2.693844      3.129492
  C      -1.835221     -2.029717      0.667721
  C     -10.501782     -0.187693      5.936875
  C     -10.307210     -1.702241      5.904646
  C      -8.866336     -2.044923      5.531103
  N      -8.644882     -3.450314      5.247224
  C      -8.809283     -4.297099      6.426772
  C      -8.145768     -5.661806      6.202873
  C      -8.145577     -6.008609      4.715957
  C      -7.217020     -5.038602      3.924692
  C      -7.723424     -4.973561      2.434609
  C      -9.171514     -4.452448      2.248849
  C      -9.136357     -3.579021      0.988397
  C      -7.758344     -2.920048      1.056354
  C      -6.849031     -4.055748      1.543279
  C      -7.340465     -3.669569      4.631984
  C      -1.371087     -9.944721      9.734678
  C      -1.944346     -8.578630      9.358895
  C      -2.282633     -8.499485      7.858364
  N      -2.934013     -7.285305      7.397295
  C      -4.336947     -7.146298      7.809116
  C      -4.630629     -5.743601      8.333367
  C      -4.214145     -4.706640      7.290721
  C      -2.738591     -4.886107      6.783878
  C      -1.914853     -3.596914      7.111584
  C      -2.113938     -2.972390      8.518332
  C      -0.750576     -2.359038      8.921567
  C       0.111302     -2.433162      7.652624
  C      -0.386335     -3.715397      6.985706
  C      -2.147287     -6.076704      7.574195
  H       0.346027     -0.371877     -3.736585
  H      -1.004913     -1.386337     -4.285744
  H       0.355053     -2.117808     -3.409314
  H      -1.633044     -0.088060     -2.232062
  H      -0.270825     -0.808864     -1.355707
  H      -2.614317     -2.368067     -2.582622
  H      -1.254807     -3.086236     -1.697576
  H      -3.255838     -0.047421     -0.458519
  H      -4.257590     -1.140693     -1.461258
  H      -5.409337     -0.588312      0.685575
  H      -5.022831     -2.321850      0.584901
  H      -3.417930     -0.203848      2.096902
  H      -4.443125     -1.469476      2.820446
  H      -2.190728     -2.275659      4.066253
  H      -1.361448      0.114103      2.428034
  H      -1.853720      0.066266      4.124388
  H       0.747136      0.498813      3.510778
  H       0.371323     -0.648570      4.815567
  H       0.889415     -1.355969      1.881361
  H       1.779099     -1.970425      3.292237
  H      -0.131949     -3.194138      4.091428
  H      -0.276796     -3.471203      2.358502
  H      -1.030867     -2.769180      0.561882
  H      -1.350442     -1.036882      0.754504
  H      -9.807606      0.268055      6.654563
  H     -10.309431      0.250886      4.950398
  H     -11.524018      0.068484      6.236177
  H     -10.551039     -2.124030      6.888350
  H     -10.979198     -2.157084      5.164624
  H      -8.193755     -1.688548      6.347354
  H      -8.606201     -1.480968      4.622651
  H      -9.886395     -4.426137      6.606742
  H      -8.374068     -3.810975      7.328314
  H      -7.106606     -5.641877      6.550044
  H      -8.675338     -6.428628      6.782368
  H      -7.836132     -7.050049      4.580176
  H      -9.166685     -5.915070      4.328956
  H      -7.670551     -6.001574      2.045096
  H      -9.891888     -5.273369      2.147576
  H      -9.462805     -3.851879      3.116683
  H      -9.200133     -4.207412      0.088148
  H      -9.958961     -2.853204      0.954357
  H      -7.775790     -2.096911      1.783997
  H      -7.434167     -2.507227      0.093615
  H      -5.970942     -3.697884      2.103275
  H      -6.479349     -4.616300      0.674722
  H      -6.545755     -3.637354      5.391887
  H      -7.156047     -2.867436      3.910307
  H      -2.094216    -10.740958      9.520026
  H      -1.123315     -9.985448     10.801426
  H      -0.458106    -10.151469      9.162802
  H      -2.852871     -8.387248      9.947676
  H      -1.218190     -7.793783      9.610382
  H      -1.350746     -8.618456      7.281264
  H      -2.936453     -9.344854      7.593919
  H      -4.596420     -7.894490      8.575491
  H      -4.985293     -7.338285      6.934313
  H      -4.108353     -5.578875      9.286704
  H      -5.704963     -5.653914      8.542527
  H      -4.850141     -4.831923      6.406893
  H      -4.377828     -3.702818      7.698770
  H      -2.241280     -2.861985      6.359742
  H      -2.425560     -3.728682      9.248777
  H      -2.894900     -2.203075      8.499188
  H      -0.851934     -1.333988      9.297352
  H      -0.285331     -2.957302      9.715794
  H       1.186133     -2.450180      7.871040
  H      -0.093368     -1.570074      7.004635
  H      -0.010082     -4.575382      7.555494
  H      -0.059363     -3.823422      5.945939
  H      -2.069848     -5.763862      8.633409
  H      -1.124754     -6.304304      7.251229
  N      -4.556913     -2.655850      4.814272
  N      -4.901149     -1.580155      5.388195
  H      -5.884257     -1.406146      5.666902
  H      -4.219812     -0.838836      5.595620
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.633622853529
  N      -3.139424     -3.618854      2.226116
  C      -3.038560     -4.596845      1.134711
  C      -2.481678     -5.898125      1.690653
  N      -3.299763     -6.287604      2.873269
  C      -4.515757     -7.030004      2.460894
  C      -5.580679     -6.892663      3.538165
  N      -5.767043     -5.479369      3.917861
  Mo     -3.992333     -4.445250      3.879558
  N      -2.731795     -5.141164      5.302825
  C      -1.747345     -6.060039      4.723784
  C      -2.490926     -7.062060      3.854828
  H      -1.171008     -6.624914      5.469787
  H      -0.998963     -5.520296      4.109065
  H      -3.166680     -7.626716      4.511087
  H      -1.816176     -7.764171      3.329407
  H      -6.495952     -7.349444      3.128659
  H      -5.304284     -7.505945      4.420763
  H      -4.900926     -6.565363      1.539797
  H      -4.277433     -8.090658      2.250283
  H      -2.398063     -4.259733      0.309561
  H      -4.025514     -4.791133      0.665860
  H      -1.450526     -5.722251      2.028567
  H      -2.476962     -6.712332      0.942036
  C      -0.339459     -1.184034     -3.467394
  C      -1.071236     -0.954245     -2.142323
  C      -1.938877     -2.167616     -1.760057
  N      -2.704461     -2.088264     -0.520148
  C      -3.755252     -1.077962     -0.506232
  C      -4.649053     -1.332799      0.702017
  C      -3.838338     -1.240523      1.996778
  C      -2.642066     -2.233266      2.006302
  C      -1.677486     -1.893753      3.195374
  C      -1.303527     -0.398211      3.385562
  C       0.189544     -0.382366      3.759784
  C       0.760469     -1.555302      2.951499
  C      -0.310227     -2.641878      3.134226
  C      -1.875007     -2.011616      0.680178
  C     -10.320043     -0.078171      5.923263
  C     -10.170929     -1.601626      5.911849
  C      -8.754156     -1.995979      5.495845
  N      -8.566048     -3.412063      5.233435
  C      -8.716195     -4.238365      6.437045
  C      -8.076069     -5.619127      6.221213
  C      -8.110242     -5.999643      4.739306
  C      -7.191154     -5.051408      3.909759
  C      -7.718397     -5.006206      2.427685
  C      -9.179226     -4.497204      2.255527
  C      -9.172415     -3.636332      0.981987
  C      -7.795773     -2.964046      1.020226
  C      -6.865999     -4.087299      1.507152
  C      -7.274022     -3.662055      4.590967
  C      -1.422224     -9.940641      9.825928
  C      -2.002479     -8.585009      9.413465
  C      -2.295771     -8.523587      7.902793
  N      -2.947540     -7.318689      7.405389
  C      -4.369715     -7.188556      7.777294
  C      -4.689834     -5.778217      8.272784
  C      -4.247309     -4.745904      7.232672
  C      -2.750709     -4.919007      6.772853
  C      -1.946879     -3.620454      7.104475
  C      -2.181368     -2.980488      8.504485
  C      -0.828727     -2.340561      8.924445
  C       0.060101     -2.421055      7.668013
  C      -0.411862     -3.718114      7.004579
  C      -2.172748     -6.098180      7.585677
  H       0.284425     -0.317423     -3.735913
  H      -1.056978     -1.353878     -4.287396
  H       0.316291     -2.068596     -3.405428
  H      -1.709885     -0.058484     -2.223123
  H      -0.336822     -0.757106     -1.342866
  H      -2.658320     -2.358463     -2.577811
  H      -1.286565     -3.059237     -1.691567
  H      -3.340128     -0.042957     -0.444925
  H      -4.329220     -1.155483     -1.445276
  H      -5.479633     -0.607543      0.719190
  H      -5.086643     -2.338661      0.610230
  H      -3.476506     -0.205265      2.119582
  H      -4.471934     -1.485434      2.859038
  H      -2.226005     -2.241795      4.082447
  H      -1.437400      0.158084      2.443281
  H      -1.933273      0.096451      4.141222
  H       0.673744      0.581547      3.535605
  H       0.317930     -0.582984      4.837792
  H       0.846150     -1.269269      1.888530
  H       1.757330     -1.875173      3.294688
  H      -0.137464     -3.151556      4.093768
  H      -0.281823     -3.418428      2.355269
  H      -1.057186     -2.743704      0.572859
  H      -1.392534     -1.013986      0.766441
  H      -9.584625      0.373084      6.611028
  H     -10.146279      0.341871      4.919109
  H     -11.325926      0.223949      6.253101
  H     -10.395785     -2.002501      6.914102
  H     -10.885337     -2.054769      5.203929
  H      -8.042502     -1.638052      6.286289
  H      -8.503165     -1.452160      4.567768
  H      -9.792462     -4.344918      6.654990
  H      -8.246974     -3.739085      7.319294
  H      -7.025983     -5.600685      6.549518
  H      -8.596823     -6.370017      6.835311
  H      -7.814066     -7.049667      4.612715
  H      -9.141769     -5.908069      4.365708
  H      -7.662043     -6.042206      2.050054
  H      -9.898242     -5.327831      2.180953
  H      -9.464088     -3.887281      3.126509
  H      -9.244579     -4.278373      0.085772
  H     -10.008122     -2.918462      0.947520
  H      -7.808319     -2.131458      1.745949
  H      -7.483855     -2.547261      0.050155
  H      -5.982170     -3.707529      2.042889
  H      -6.492764     -4.656205      0.640448
  H      -6.451784     -3.620721      5.329082
  H      -7.088060     -2.870229      3.851419
  H      -2.129398    -10.755627      9.598893
  H      -1.203705     -9.971440     10.904657
  H      -0.484439    -10.148283      9.283745
  H      -2.935097     -8.396448      9.973581
  H      -1.297716     -7.780658      9.682821
  H      -1.341276     -8.642008      7.354431
  H      -2.929085     -9.385930      7.625407
  H      -4.640139     -7.930364      8.551214
  H      -5.000150     -7.408288      6.892162
  H      -4.201479     -5.597792      9.245959
  H      -5.775768     -5.692775      8.445022
  H      -4.865713     -4.882451      6.336589
  H      -4.433639     -3.730885      7.608471
  H      -2.275953     -2.895649      6.340081
  H      -2.499506     -3.734523      9.241970
  H      -2.980708     -2.225817      8.460361
  H      -0.947906     -1.309441      9.291203
  H      -0.367688     -2.924585      9.737677
  H       1.136158     -2.417613      7.903834
  H      -0.142978     -1.564892      7.001213
  H      -0.033926     -4.572387      7.592786
  H      -0.060523     -3.839655      5.969438
  H      -2.117399     -5.766887      8.644435
  H      -1.136556     -6.319834      7.293830
  N      -4.436466     -2.790597      4.819976
  N      -4.759195     -1.716704      5.442745
  H      -5.738730     -1.530243      5.740265
  H      -4.066762     -0.988455      5.670629
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.642042016872
  N      -3.135067     -3.628270      2.242600
  C      -3.003435     -4.606349      1.150535
  C      -2.453836     -5.903834      1.710662
  N      -3.293537     -6.301916      2.879458
  C      -4.509923     -7.039118      2.443430
  C      -5.587234     -6.893474      3.501398
  N      -5.762809     -5.473879      3.872848
  Mo     -4.001463     -4.439851      3.897010
  N      -2.764254     -5.168022      5.318095
  C      -1.773948     -6.096291      4.761848
  C      -2.503909     -7.087784      3.874002
  H      -1.227018     -6.665942      5.528146
  H      -0.997698     -5.564666      4.175001
  H      -3.199095     -7.656854      4.506085
  H      -1.826656     -7.787105      3.348513
  H      -6.503965     -7.337309      3.078092
  H      -5.338337     -7.507609      4.390667
  H      -4.870217     -6.571197      1.513806
  H      -4.268838     -8.099658      2.236060
  H      -2.346491     -4.260716      0.342058
  H      -3.977613     -4.796921      0.654390
  H      -1.429716     -5.733865      2.072636
  H      -2.437564     -6.719047      0.963619
  C      -0.368760     -1.158248     -3.438724
  C      -1.105793     -0.938218     -2.116300
  C      -1.965102     -2.157378     -1.738978
  N      -2.732117     -2.088820     -0.499370
  C      -3.791847     -1.086858     -0.485339
  C      -4.678902     -1.339209      0.726698
  C      -3.862881     -1.246717      2.016239
  C      -2.658770     -2.225635      2.025668
  C      -1.692820     -1.875323      3.206535
  C      -1.299384     -0.378369      3.363748
  C       0.193136     -0.374519      3.740552
  C       0.749591     -1.574698      2.961610
  C      -0.336036     -2.643549      3.163357
  C      -1.898266     -2.008439      0.697516
  C     -10.233705     -0.049921      5.978209
  C     -10.117315     -1.574679      5.930182
  C      -8.720971     -1.986997      5.469255
  N      -8.555665     -3.401414      5.187400
  C      -8.698430     -4.233997      6.390311
  C      -8.062440     -5.616045      6.167515
  C      -8.098239     -5.992918      4.686268
  C      -7.189899     -5.038458      3.858616
  C      -7.708300     -4.997665      2.379695
  C      -9.180404     -4.518337      2.204201
  C      -9.187100     -3.656863      0.931628
  C      -7.823241     -2.958202      0.975240
  C      -6.871033     -4.062269      1.463072
  C      -7.264902     -3.651425      4.540540
  C      -1.379250     -9.918154      9.841025
  C      -1.980057     -8.572147      9.430896
  C      -2.300226     -8.519468      7.926758
  N      -2.967624     -7.321015      7.434899
  C      -4.381412     -7.194264      7.843228
  C      -4.692556     -5.780752      8.331643
  C      -4.276510     -4.757598      7.272900
  C      -2.787045     -4.925056      6.791224
  C      -1.982288     -3.627115      7.101964
  C      -2.197727     -2.978211      8.502562
  C      -0.839674     -2.331464      8.895984
  C       0.030728     -2.420390      7.626198
  C      -0.449892     -3.720780      6.976171
  C      -2.191783     -6.098144      7.592234
  H       0.251872     -0.289005     -3.707737
  H      -1.080377     -1.332150     -4.263936
  H       0.293847     -2.038873     -3.380677
  H      -1.749567     -0.044924     -2.193745
  H      -0.376564     -0.733542     -1.313208
  H      -2.680400     -2.352768     -2.559995
  H      -1.307599     -3.046156     -1.673544
  H      -3.384833     -0.047491     -0.432498
  H      -4.364451     -1.172309     -1.424583
  H      -5.510434     -0.614405      0.747580
  H      -5.123971     -2.341413      0.635278
  H      -3.502518     -0.209867      2.134157
  H      -4.484125     -1.485064      2.890307
  H      -2.250384     -2.183925      4.101664
  H      -1.424779      0.159650      2.408675
  H      -1.928173      0.142041      4.102926
  H       0.692294      0.577735      3.499160
  H       0.316977     -0.551112      4.823740
  H       0.840530     -1.312706      1.892154
  H       1.743829     -1.898796      3.309008
  H      -0.171993     -3.141581      4.131502
  H      -0.319113     -3.436264      2.400341
  H      -1.077802     -2.737662      0.589878
  H      -1.410535     -1.011941      0.778763
  H      -9.464367      0.372692      6.647977
  H     -10.084017      0.389762      4.978021
  H     -11.218918      0.272942      6.349104
  H     -10.325589     -1.994029      6.929209
  H     -10.861097     -2.000759      5.234639
  H      -7.981402     -1.646824      6.244669
  H      -8.482704     -1.434953      4.542446
  H      -9.772124     -4.334737      6.622778
  H      -8.219003     -3.736494      7.268605
  H      -7.011728     -5.598698      6.496110
  H      -8.578968     -6.367878      6.784592
  H      -7.795205     -7.040678      4.549821
  H      -9.131213     -5.911142      4.312453
  H      -7.631870     -6.031693      2.000759
  H      -9.884248     -5.362687      2.134420
  H      -9.477358     -3.913843      3.076485
  H      -9.243825     -4.299317      0.033762
  H     -10.038798     -2.958085      0.891665
  H      -7.854044     -2.129790      1.706643
  H      -7.513095     -2.524277      0.011921
  H      -5.995890     -3.662895      1.997569
  H      -6.476479     -4.623537      0.600106
  H      -6.437855     -3.611167      5.273722
  H      -7.073397     -2.853766      3.807330
  H      -2.080515    -10.743843      9.631762
  H      -1.139126     -9.945738     10.915615
  H      -0.448748    -10.123969      9.284293
  H      -2.904669     -8.388181     10.007056
  H      -1.282732     -7.756283      9.687086
  H      -1.355294     -8.638086      7.360961
  H      -2.930740     -9.389014      7.663781
  H      -4.624248     -7.929262      8.633089
  H      -5.038378     -7.429731      6.981058
  H      -4.185164     -5.590437      9.293754
  H      -5.774852     -5.694769      8.527482
  H      -4.920394     -4.905398      6.397005
  H      -4.463122     -3.735386      7.628356
  H      -2.328266     -2.907579      6.340634
  H      -2.503270     -3.727553      9.250825
  H      -3.004320     -2.230319      8.464834
  H      -0.952951     -1.298923      9.261353
  H      -0.364708     -2.909374      9.706095
  H       1.110859     -2.409583      7.843321
  H      -0.183336     -1.568463      6.956499
  H      -0.061190     -4.573376      7.561789
  H      -0.113505     -3.851541      5.936728
  H      -2.108211     -5.758879      8.647801
  H      -1.161051     -6.318845      7.278210
  N      -4.361142     -2.876514      4.799352
  N      -4.671142     -1.799161      5.444748
  H      -5.645339     -1.594588      5.732279
  H      -3.969854     -1.094318      5.696084
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.645058017835
  N      -3.089210     -3.630370      2.266770
  C      -2.937377     -4.591656      1.166489
  C      -2.402823     -5.899373      1.716065
  N      -3.260608     -6.318516      2.858838
  C      -4.470092     -7.041646      2.392171
  C      -5.561333     -6.901227      3.434671
  N      -5.729413     -5.485702      3.813860
  Mo     -3.974989     -4.454023      3.910423
  N      -2.771727     -5.240327      5.332276
  C      -1.780379     -6.165101      4.780930
  C      -2.492018     -7.126886      3.847264
  H      -1.266390     -6.759525      5.548199
  H      -0.980099     -5.628002      4.232629
  H      -3.201701     -7.715112      4.443591
  H      -1.804775     -7.811154      3.315658
  H      -6.476607     -7.331871      2.995560
  H      -5.331186     -7.522266      4.323303
  H      -4.807679     -6.560481      1.461978
  H      -4.230385     -8.100384      2.175857
  H      -2.261591     -4.235130      0.379656
  H      -3.901866     -4.767580      0.646741
  H      -1.386612     -5.740076      2.102336
  H      -2.372583     -6.700981      0.955212
  C      -0.549871     -0.984057     -3.437836
  C      -1.245240     -0.809312     -2.088526
  C      -2.082526     -2.045849     -1.721258
  N      -2.808354     -2.021759     -0.456829
  C      -3.874785     -1.031115     -0.384467
  C      -4.716656     -1.304482      0.854075
  C      -3.855481     -1.248624      2.114707
  C      -2.644352     -2.214758      2.060174
  C      -1.634562     -1.879494      3.205941
  C      -1.227426     -0.386591      3.367118
  C       0.272399     -0.398440      3.704484
  C       0.799646     -1.585857      2.889891
  C      -0.286576     -2.651534      3.095991
  C      -1.933834     -1.966409      0.710392
  C     -10.199640     -0.039538      5.946185
  C     -10.059653     -1.560722      5.883343
  C      -8.678730     -1.957632      5.365279
  N      -8.508594     -3.378213      5.114995
  C      -8.618200     -4.172050      6.346845
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  C      -8.045856     -5.977985      4.690501
  C      -7.156312     -5.047885      3.817413
  C      -7.688368     -5.057882      2.347339
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  C      -9.192280     -3.786615      0.871025
  C      -7.840566     -3.064708      0.892677
  C      -6.871015     -4.141447      1.400553
  C      -7.228270     -3.640550      4.452995
  C      -1.500265     -9.885933     10.013909
  C      -2.089429     -8.550521      9.561630
  C      -2.382823     -8.533291      8.051830
  N      -3.024269     -7.340394      7.517653
  C      -4.436434     -7.176918      7.911700
  C      -4.731748     -5.743493      8.343448
  C      -4.279008     -4.764248      7.260603
  C      -2.791348     -4.967745      6.800802
  C      -1.965726     -3.677589      7.084444
  C      -2.165761     -2.993708      8.469369
  C      -0.800155     -2.351851      8.836826
  C       0.063437     -2.487692      7.568223
  C      -0.437012     -3.797766      6.957248
  C      -2.225313     -6.130117      7.639500
  H       0.053844     -0.103334     -3.702469
  H      -1.284172     -1.141566     -4.244357
  H       0.121350     -1.858224     -3.427331
  H      -1.895979      0.080540     -2.117725
  H      -0.493184     -0.621986     -1.304008
  H      -2.821228     -2.223467     -2.523998
  H      -1.417677     -2.930101     -1.703875
  H      -3.476202      0.010742     -0.334887
  H      -4.479689     -1.108152     -1.302693
  H      -5.537444     -0.571988      0.922735
  H      -5.179783     -2.296081      0.753762
  H      -3.494310     -0.214166      2.244724
  H      -4.444002     -1.506237      3.004766
  H      -2.153297     -2.198704      4.119509
  H      -1.375224      0.164028      2.423745
  H      -1.832481      0.128478      4.127784
  H       0.771744      0.554068      3.470152
  H       0.422328     -0.596528      4.779874
  H       0.865385     -1.303017      1.825105
  H       1.799468     -1.922194      3.204033
  H      -0.094421     -3.182434      4.039368
  H      -0.301889     -3.418309      2.308946
  H      -1.117077     -2.689635      0.557667
  H      -1.443641     -0.972270      0.793425
  H      -9.410894      0.395529      6.581628
  H     -10.103726      0.408082      4.944424
  H     -11.171251      0.264613      6.361735
  H     -10.225070     -1.988478      6.885511
  H     -10.825266     -1.993143      5.217827
  H      -7.909327     -1.586125      6.094040
  H      -8.494376     -1.427709      4.414687
  H      -9.684014     -4.265099      6.610895
  H      -8.117784     -3.645056      7.194193
  H      -6.932832     -5.536163      6.470842
  H      -8.495442     -6.291071      6.803617
  H      -7.741983     -7.026719      4.577337
  H      -9.084782     -5.912902      4.333588
  H      -7.598935     -6.100179      1.998087
  H      -9.859148     -5.465446      2.131836
  H      -9.467736     -3.983347      3.021896
  H      -9.240310     -4.454232     -0.007311
  H     -10.054754     -3.104660      0.812548
  H      -7.882133     -2.223562      1.606967
  H      -7.537593     -2.644973     -0.078027
  H      -5.994802     -3.720060      1.915126
  H      -6.477178     -4.722189      0.551446
  H      -6.388616     -3.566577      5.167062
  H      -7.057722     -2.866493      3.691091
  H      -2.198305    -10.714473      9.812586
  H      -1.278666     -9.889786     11.091461
  H      -0.561923    -10.108078      9.479939
  H      -3.021543     -8.349005     10.117387
  H      -1.395262     -7.731033      9.810288
  H      -1.431768     -8.680749      7.505533
  H      -3.020106     -9.400173      7.800796
  H      -4.692613     -7.876673      8.727662
  H      -5.090849     -7.436607      7.055645
  H      -4.242135     -5.529154      9.308269
  H      -5.815067     -5.632990      8.514269
  H      -4.917353     -4.922938      6.381511
  H      -4.449993     -3.727856      7.579786
  H      -2.298619     -2.968511      6.309600
  H      -2.473213     -3.720506      9.236946
  H      -2.965472     -2.240571      8.418155
  H      -0.898711     -1.309698      9.174551
  H      -0.328900     -2.911739      9.660193
  H       1.143314     -2.483255      7.780208
  H      -0.141720     -1.653262      6.875217
  H      -0.059475     -4.638509      7.564377
  H      -0.105463     -3.963924      5.923160
  H      -2.132971     -5.761598      8.684133
  H      -1.199451     -6.381451      7.338341
  N      -4.298566     -2.915531      4.826885
  N      -4.603304     -1.845218      5.494689
  H      -5.576420     -1.623516      5.751020
  H      -3.888603     -1.187841      5.812285
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.646440908580
  N      -3.143480     -3.580605      2.244038
  C      -2.971192     -4.541697      1.153355
  C      -2.425777     -5.842180      1.707118
  N      -3.274775     -6.279355      2.839339
  C      -4.474417     -7.009637      2.376264
  C      -5.558708     -6.872554      3.424740
  N      -5.730068     -5.457582      3.785261
  Mo     -4.000011     -4.399263      3.916588
  N      -2.799288     -5.227151      5.325419
  C      -1.803081     -6.135411      4.774208
  C      -2.498145     -7.083765      3.815619
  H      -1.306347     -6.742787      5.541328
  H      -0.994096     -5.588570      4.247213
  H      -3.203022     -7.696289      4.392377
  H      -1.798698     -7.748659      3.276435
  H      -6.476732     -7.312753      3.002663
  H      -5.314068     -7.476429      4.320347
  H      -4.814174     -6.533119      1.445880
  H      -4.227437     -8.066537      2.161238
  H      -2.289983     -4.180648      0.373943
  H      -3.929347     -4.726360      0.625136
  H      -1.415219     -5.670568      2.101316
  H      -2.376220     -6.639691      0.943077
  C      -0.399745     -1.055651     -3.404945
  C      -1.134482     -0.850839     -2.083427
  C      -2.002947     -2.068710     -1.728152
  N      -2.766658     -2.017758     -0.488356
  C      -3.813359     -1.006211     -0.468673
  C      -4.694795     -1.218999      0.753100
  C      -3.869200     -1.177362      2.036600
  C      -2.682733     -2.170216      2.030536
  C      -1.696225     -1.842857      3.197703
  C      -1.215605     -0.368967      3.323342
  C       0.264855     -0.450066      3.721354
  C       0.757685     -1.691165      2.971301
  C      -0.392294     -2.688759      3.160965
  C      -1.926378     -1.955506      0.700184
  C     -10.235578     -0.075975      6.056917
  C     -10.052788     -1.589540      5.963813
  C      -8.696635     -1.949753      5.361297
  N      -8.505862     -3.372290      5.129553
  C      -8.542364     -4.136174      6.384481
  C      -7.903212     -5.520043      6.205123
  C      -8.004711     -5.965360      4.752088
  C      -7.162845     -5.041128      3.828282
  C      -7.731756     -5.094113      2.377264
  C      -9.208505     -4.634988      2.217256
  C      -9.245853     -3.849991      0.898237
  C      -7.885747     -3.145976      0.877308
  C      -6.923790     -4.226388      1.385384
  C      -7.246737     -3.620972      4.425392
  C      -1.452364     -9.887891      9.957970
  C      -2.073481     -8.562980      9.525461
  C      -2.364636     -8.531367      8.015854
  N      -3.022202     -7.343030      7.495090
  C      -4.431643     -7.200487      7.896500
  C      -4.746958     -5.772603      8.325976
  C      -4.301945     -4.788153      7.247259
  C      -2.815198     -4.962699      6.792662
  C      -2.007354     -3.666165      7.095016
  C      -2.190024     -3.029777      8.502930
  C      -0.833169     -2.368985      8.857493
  C       0.003483     -2.448105      7.568984
  C      -0.481554     -3.748070      6.927578
  C      -2.234751     -6.127400      7.619673
  H       0.224707     -0.189640     -3.663767
  H      -1.107996     -1.215109     -4.231915
  H       0.257124     -1.937587     -3.360755
  H      -1.767117      0.048845     -2.144564
  H      -0.406000     -0.664711     -1.278551
  H      -2.717328     -2.245464     -2.551184
  H      -1.354510     -2.962349     -1.679100
  H      -3.396208      0.028245     -0.444170
  H      -4.395683     -1.098993     -1.398834
  H      -5.480348     -0.447974      0.787425
  H      -5.204196     -2.185452      0.653277
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  H      -4.490838     -1.393209      2.912320
  H      -2.255743     -2.104351      4.105161
  H      -1.298064      0.156313      2.359445
  H      -1.820064      0.202131      4.041578
  H       0.825580      0.463976      3.479026
  H       0.360249     -0.616715      4.806353
  H       0.882774     -1.449021      1.903211
  H       1.722583     -2.069355      3.337703
  H      -0.267324     -3.211223      4.119657
  H      -0.422424     -3.468392      2.389573
  H      -1.117457     -2.691307      0.585226
  H      -1.423622     -0.968645      0.776790
  H      -9.424911      0.380107      6.644850
  H     -10.220508      0.387030      5.059298
  H     -11.186454      0.190979      6.536701
  H     -10.150860     -2.033257      6.966293
  H     -10.845171     -2.035059      5.341714
  H      -7.893469     -1.542670      6.029224
  H      -8.590263     -1.434820      4.391924
  H      -9.590903     -4.235759      6.703255
  H      -8.009518     -3.579793      7.190676
  H      -6.841475     -5.484366      6.486076
  H      -8.384740     -6.241770      6.880192
  H      -7.685868     -7.009262      4.644957
  H      -9.055917     -5.927709      4.432695
  H      -7.667421     -6.146755      2.061389
  H      -9.911289     -5.479498      2.227618
  H      -9.478068     -3.976803      3.056039
  H      -9.318581     -4.540093      0.041054
  H     -10.099358     -3.159575      0.835256
  H      -7.902324     -2.294748      1.578290
  H      -7.593526     -2.745785     -0.103704
  H      -6.022984     -3.816066      1.862831
  H      -6.568032     -4.839202      0.543309
  H      -6.382462     -3.497641      5.100566
  H      -7.131145     -2.865783      3.635198
  H      -2.127170    -10.730190      9.743569
  H      -1.231578     -9.903764     11.034074
  H      -0.509510    -10.078955      9.423389
  H      -3.008510     -8.390961     10.083521
  H      -1.400224     -7.731449      9.786505
  H      -1.412400     -8.659039      7.469483
  H      -2.987617     -9.403998      7.753492
  H      -4.671097     -7.900914      8.715633
  H      -5.084709     -7.471856      7.044379
  H      -4.266215     -5.553760      9.292849
  H      -5.831173     -5.675608      8.491592
  H      -4.935380     -4.951085      6.364102
  H      -4.489901     -3.754933      7.565428
  H      -2.368665     -2.940648      6.350919
  H      -2.461352     -3.785932      9.253469
  H      -3.008101     -2.296367      8.493721
  H      -0.945287     -1.341565      9.230097
  H      -0.331873     -2.942187      9.651915
  H       1.086113     -2.423493      7.756683
  H      -0.235288     -1.599099      6.907851
  H      -0.070254     -4.598569      7.495170
  H      -0.170906     -3.871426      5.882539
  H      -2.131175     -5.767211      8.665631
  H      -1.210197     -6.368161      7.309024
  N      -4.271734     -2.856845      4.833001
  N      -4.567075     -1.784177      5.511437
  H      -5.534013     -1.554061      5.759436
  H      -3.839624     -1.159839      5.853073
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.647321469793
  N      -3.102434     -3.591516      2.282577
  C      -2.911704     -4.553176      1.202328
  C      -2.369078     -5.849671      1.769520
  N      -3.232423     -6.299796      2.875508
  C      -4.421142     -7.021831      2.391015
  C      -5.521165     -6.873689      3.420749
  N      -5.685925     -5.457412      3.756488
  Mo     -3.967733     -4.399774      3.963957
  N      -2.802201     -5.279395      5.382980
  C      -1.801511     -6.179185      4.845638
  C      -2.474865     -7.108264      3.854087
  H      -1.337947     -6.805506      5.618790
  H      -0.972638     -5.631452      4.349313
  H      -3.189684     -7.735140      4.402545
  H      -1.760530     -7.764122      3.324323
  H      -6.437468     -7.314791      2.998430
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  H      -4.739118     -6.546472      1.453477
  H      -4.177446     -8.080422      2.183103
  H      -2.216159     -4.197945      0.434142
  H      -3.861238     -4.743495      0.661045
  H      -1.370336     -5.667814      2.188149
  H      -2.288286     -6.641303      1.001726
  C      -0.632627     -0.985914     -3.448990
  C      -1.330093     -0.805578     -2.105408
  C      -2.126827     -2.061120     -1.714626
  N      -2.848624     -2.039575     -0.449572
  C      -3.936422     -1.075324     -0.402456
  C      -4.760923     -1.297440      0.856268
  C      -3.889971     -1.215172      2.105552
  C      -2.681985     -2.171962      2.059922
  C      -1.670333     -1.834625      3.203255
  C      -1.240774     -0.350296      3.368797
  C       0.245952     -0.395482      3.741463
  C       0.769504     -1.584573      2.933140
  C      -0.340630     -2.629772      3.093679
  C      -1.973417     -1.928295      0.707667
  C     -10.225359     -0.056689      5.928371
  C     -10.034996     -1.567032      5.820082
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  N      -8.478130     -3.353005      5.024594
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  C      -7.987932     -5.949242      4.669046
  C      -7.116511     -5.032055      3.766532
  C      -7.664811     -5.067603      2.306794
  C      -9.155753     -4.661848      2.151934
  C      -9.220151     -3.857195      0.847690
  C      -7.894367     -3.094161      0.851238
  C      -6.887685     -4.141180      1.343552
  C      -7.203992     -3.611269      4.354864
  C      -1.529905     -9.941825      9.995353
  C      -2.121789     -8.600155      9.578642
  C      -2.444929     -8.560047      8.075665
  N      -3.068977     -7.350205      7.566060
  C      -4.459658     -7.152793      7.998852
  C      -4.713676     -5.708399      8.412031
  C      -4.254847     -4.758092      7.310562
  C      -2.787197     -4.987319      6.839071
  C      -1.921844     -3.722726      7.113582
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  C       0.134758     -2.591001      7.589513
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  C      -2.234013     -6.166179      7.665748
  H      -0.061399     -0.093606     -3.735366
  H      -1.359028     -1.186988     -4.249063
  H       0.067320     -1.833129     -3.421394
  H      -2.005002      0.062530     -2.149918
  H      -0.584408     -0.579985     -1.328266
  H      -2.858985     -2.276756     -2.511068
  H      -1.435499     -2.921667     -1.684226
  H      -3.565580     -0.023942     -0.415939
  H      -4.551566     -1.210796     -1.305181
  H      -5.565404     -0.548392      0.911741
  H      -5.242944     -2.279751      0.786479
  H      -3.517191     -0.181438      2.195308
  H      -4.473409     -1.426422      3.006899
  H      -2.182121     -2.152918      4.120467
  H      -1.359634      0.205437      2.427493
  H      -1.850777      0.172404      4.117501
  H       0.771477      0.546157      3.532139
  H       0.362135     -0.604507      4.816571
  H       0.868807     -1.292816      1.875760
  H       1.751910     -1.942893      3.268739
  H      -0.176575     -3.204521      4.014864
  H      -0.363829     -3.361099      2.277882
  H      -1.133823     -2.622731      0.572066
  H      -1.520402     -0.917625      0.759510
  H      -9.434177      0.398133      6.540487
  H     -10.190574      0.419919      4.938867
  H     -11.188726      0.197629      6.386968
  H     -10.158248     -2.021968      6.813275
  H     -10.813945     -2.004961      5.177444
  H      -7.877096     -1.518898      5.924265
  H      -8.540462     -1.417042      4.276281
  H      -9.605215     -4.195851      6.577362
  H      -8.026411     -3.560069      7.094588
  H      -6.880864     -5.494615      6.441951
  H      -8.449258     -6.219430      6.777318
  H      -7.668661     -6.993712      4.569167
  H      -9.028957     -5.909469      4.319898
  H      -7.563373     -6.106093      1.961508
  H      -9.827173     -5.530031      2.150531
  H      -9.448752     -4.025433      2.998611
  H      -9.257319     -4.533220     -0.021412
  H     -10.101948     -3.204338      0.791713
  H      -7.955666     -2.262195      1.570783
  H      -7.617668     -2.659619     -0.118587
  H      -6.007967     -3.706047      1.837729
  H      -6.499931     -4.716870      0.490346
  H      -6.355230     -3.480351      5.048465
  H      -7.071077     -2.862373      3.561036
  H      -2.231697    -10.763750      9.795090
  H      -1.286171     -9.966033     11.065223
  H      -0.605905    -10.158259      9.440586
  H      -3.036545     -8.400679     10.158423
  H      -1.417891     -7.790255      9.823234
  H      -1.511390     -8.723628      7.509436
  H      -3.104774     -9.409281      7.829890
  H      -4.703130     -7.830192      8.835047
  H      -5.139452     -7.413102      7.165507
  H      -4.204740     -5.494534      9.364643
  H      -5.788462     -5.568236      8.599251
  H      -4.904194     -4.910904      6.436472
  H      -4.403400     -3.714945      7.616498
  H      -2.217922     -3.011150      6.329754
  H      -2.430168     -3.729598      9.261004
  H      -2.887687     -2.251018      8.428078
  H      -0.799356     -1.362726      9.168924
  H      -0.278185     -2.967567      9.680630
  H       1.210861     -2.611354      7.806784
  H      -0.041494     -1.764253      6.882999
  H      -0.048325     -4.736025      7.607969
  H      -0.067647     -4.076418      5.965796
  H      -2.091869     -5.805068      8.705936
  H      -1.226510     -6.448612      7.334603
  N      -4.214306     -2.831279      4.874547
  N      -4.522869     -1.754516      5.545544
  H      -5.493742     -1.516357      5.752106
  H      -3.794473     -1.163827      5.936202
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.648447151970
  N      -3.131190     -3.588229      2.303902
  C      -2.952404     -4.541016      1.210927
  C      -2.376149     -5.831345      1.761911
  N      -3.216597     -6.305523      2.880068
  C      -4.399904     -7.046101      2.401052
  C      -5.497943     -6.913532      3.434507
  N      -5.680933     -5.496398      3.766182
  Mo     -3.976362     -4.420462      3.982116
  N      -2.805406     -5.296323      5.398714
  C      -1.779955     -6.167016      4.847871
  C      -2.434540     -7.105228      3.851970
  H      -1.296241     -6.790660      5.611515
  H      -0.966142     -5.596535      4.351258
  H      -3.129818     -7.752922      4.402433
  H      -1.705471     -7.741444      3.316618
  H      -6.409472     -7.371376      3.019250
  H      -5.246641     -7.496794      4.342329
  H      -4.732489     -6.574576      1.465448
  H      -4.142436     -8.101428      2.190530
  H      -2.277814     -4.174600      0.428877
  H      -3.910515     -4.746036      0.689584
  H      -1.373720     -5.631065      2.165501
  H      -2.290682     -6.615964      0.986190
  C      -0.860861     -0.779056     -3.434859
  C      -1.481324     -0.642359     -2.047240
  C      -2.307989     -1.885664     -1.677617
  N      -2.962969     -1.903896     -0.374825
  C      -4.010760     -0.905954     -0.218321
  C      -4.777024     -1.177329      1.067374
  C      -3.838421     -1.186334      2.271955
  C      -2.664143     -2.176091      2.118690
  C      -1.583952     -1.906303      3.218036
  C      -1.071205     -0.447515      3.370025
  C       0.425630     -0.572238      3.686054
  C       0.856475     -1.783566      2.853198
  C      -0.301510     -2.771196      3.050068
  C      -2.023951     -1.885299      0.740554
  C     -10.256259     -0.023668      5.674257
  C     -10.055347     -1.537403      5.656025
  C      -8.676526     -1.919027      5.123613
  N      -8.471242     -3.352302      4.972238
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  C      -7.802090     -3.265434      0.739768
  C      -6.837567     -4.318072      1.300421
  C      -7.199206     -3.630631      4.303829
  C      -1.577649     -9.923203     10.059165
  C      -2.153728     -8.575522      9.633644
  C      -2.488237     -8.545155      8.132396
  N      -3.095995     -7.329212      7.614157
  C      -4.483863     -7.106166      8.051451
  C      -4.713227     -5.651190      8.446634
  C      -4.245598     -4.722841      7.329189
  C      -2.780161     -4.982747      6.853108
  C      -1.899109     -3.723995      7.106143
  C      -2.056608     -3.014643      8.481108
  C      -0.667710     -2.413324      8.817836
  C       0.176944     -2.607117      7.546810
  C      -0.378488     -3.906508      6.962816
  C      -2.245071     -6.154308      7.703152
  H      -0.269825      0.106730     -3.706867
  H      -1.636215     -0.912020     -4.204940
  H      -0.193328     -1.653054     -3.486355
  H      -2.122627      0.252732     -2.012660
  H      -0.687398     -0.486430     -1.299478
  H      -3.089437     -2.030685     -2.444301
  H      -1.650604     -2.773069     -1.728511
  H      -3.601074      0.131732     -0.189148
  H      -4.676440     -0.965954     -1.094373
  H      -5.557311     -0.411818      1.204757
  H      -5.289966     -2.144203      0.969926
  H      -3.427948     -0.169472      2.397135
  H      -4.382795     -1.430252      3.192183
  H      -2.074586     -2.199497      4.154620
  H      -1.196331      0.116721      2.432745
  H      -1.624909      0.104915      4.142712
  H       0.992038      0.343122      3.459887
  H       0.571320     -0.793214      4.756767
  H       0.932532     -1.490944      1.792452
  H       1.831594     -2.195302      3.151456
  H      -0.132782     -3.361824      3.961482
  H      -0.393686     -3.495676      2.230904
  H      -1.217879     -2.600517      0.522093
  H      -1.530616     -0.894057      0.821943
  H      -9.485245      0.470803      6.284421
  H     -10.194539      0.398091      4.659658
  H     -11.236162      0.248499      6.089585
  H     -10.191355     -1.936230      6.672795
  H     -10.821687     -2.017564      5.026112
  H      -7.898732     -1.473436      5.796272
  H      -8.533869     -1.454518      4.133550
  H      -9.589177     -4.133128      6.565455
  H      -8.003240     -3.480076      7.047018
  H      -6.866248     -5.442451      6.459256
  H      -8.436597     -6.153134      6.824568
  H      -7.662014     -7.008648      4.643482
  H      -9.023848     -5.931834      4.356432
  H      -7.588749     -6.226813      2.012678
  H      -9.834141     -5.559290      2.151513
  H      -9.407938     -4.022349      2.919523
  H      -9.207635     -4.704930     -0.068853
  H     -10.014337     -3.302774      0.661469
  H      -7.841620     -2.391310      1.411639
  H      -7.499152     -2.895711     -0.249995
  H      -5.947843     -3.886724      1.781116
  H      -6.460995     -4.951457      0.482360
  H      -6.345601     -3.469531      4.987864
  H      -7.073859     -2.910722      3.481524
  H      -2.293338    -10.737977      9.870084
  H      -1.327714     -9.941069     11.129297
  H      -0.658681    -10.157461      9.499918
  H      -3.062286     -8.357626     10.218861
  H      -1.435354     -7.772811      9.864974
  H      -1.560388     -8.730313      7.560924
  H      -3.164781     -9.386712      7.900634
  H      -4.733847     -7.768309      8.899295
  H      -5.174562     -7.366975      7.225503
  H      -4.194083     -5.431231      9.393830
  H      -5.785621     -5.491579      8.638591
  H      -4.900507     -4.879204      6.460975
  H      -4.378614     -3.672946      7.622063
  H      -2.205566     -3.012859      6.323398
  H      -2.374217     -3.720069      9.262601
  H      -2.833326     -2.238635      8.431042
  H      -0.724551     -1.362599      9.135080
  H      -0.207848     -2.970923      9.648295
  H       1.257247     -2.637737      7.748834
  H      -0.001473     -1.780201      6.838923
  H      -0.023547     -4.752753      7.574112
  H      -0.063848     -4.095132      5.928287
  H      -2.111444     -5.778008      8.740062
  H      -1.236409     -6.453018      7.387325
  N      -4.248592     -2.867534      4.901811
  N      -4.585960     -1.804306      5.579388
  H      -5.569041     -1.584547      5.769302
  H      -3.873906     -1.237214      6.037136
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.649025356409
  N      -3.137176     -3.570311      2.283078
  C      -2.955670     -4.529931      1.192405
  C      -2.373715     -5.818385      1.743078
  N      -3.217695     -6.296184      2.861093
  C      -4.410538     -7.028426      2.382694
  C      -5.507030     -6.886787      3.419343
  N      -5.682715     -5.465807      3.752897
  Mo     -3.967540     -4.404790      3.966903
  N      -2.809290     -5.300909      5.382218
  C      -1.777528     -6.166538      4.825100
  C      -2.436052     -7.103125      3.830566
  H      -1.287533     -6.792777      5.583280
  H      -0.966716     -5.595044      4.325626
  H      -3.131048     -7.749338      4.383509
  H      -1.708879     -7.741332      3.293851
  H      -6.423193     -7.339681      3.008332
  H      -5.256481     -7.473307      4.325772
  H      -4.744883     -6.556290      1.447416
  H      -4.161048     -8.085938      2.171824
  H      -2.283957     -4.163628      0.406255
  H      -3.913116     -4.741408      0.673088
  H      -1.372451     -5.611923      2.147888
  H      -2.282815     -6.602524      0.966438
  C      -0.703743     -0.971358     -3.463627
  C      -1.355432     -0.782670     -2.095147
  C      -2.200901     -2.006560     -1.702884
  N      -2.889633     -1.974386     -0.416704
  C      -3.940330     -0.969792     -0.322801
  C      -4.739651     -1.196913      0.952456
  C      -3.833012     -1.164357      2.179960
  C      -2.657365     -2.161751      2.089500
  C      -1.613775     -1.853763      3.213517
  C      -1.179247     -0.371946      3.386896
  C       0.313233     -0.423189      3.745939
  C       0.828937     -1.603682      2.915270
  C      -0.283009     -2.651952      3.070188
  C      -1.979362     -1.911113      0.722808
  C     -10.239954     -0.035312      5.814076
  C     -10.046874     -1.549948      5.768403
  C      -8.674220     -1.923339      5.215759
  N      -8.463246     -3.351589      5.037298
  C      -8.495790     -4.083498      6.310692
  C      -7.881023     -5.483497      6.151067
  C      -7.970137     -5.950345      4.701862
  C      -7.116346     -5.044405      3.771309
  C      -7.687429     -5.122395      2.314507
  C      -9.169735     -4.675183      2.155063
  C      -9.229786     -3.939930      0.808613
  C      -7.883920     -3.211599      0.758251
  C      -6.897104     -4.259174      1.295358
  C      -7.201374     -3.609476      4.340189
  C      -1.562617     -9.945084     10.030449
  C      -2.150094     -8.599378      9.609635
  C      -2.478159     -8.563277      8.106873
  N      -3.095268     -7.349439      7.592454
  C      -4.491829     -7.146072      8.018227
  C      -4.746546     -5.692653      8.410150
  C      -4.275569     -4.754051      7.301097
  C      -2.797575     -4.996313      6.841416
  C      -1.943347     -3.721270      7.111811
  C      -2.074727     -3.074892      8.521154
  C      -0.693761     -2.441612      8.837964
  C       0.111580     -2.551094      7.530576
  C      -0.422236     -3.841938      6.905155
  C      -2.260288     -6.163470      7.698800
  H      -0.099341     -0.098575     -3.752118
  H      -1.463249     -1.125374     -4.247176
  H      -0.041464     -1.852290     -3.469583
  H      -1.990449      0.118455     -2.105943
  H      -0.577036     -0.607787     -1.334003
  H      -2.964859     -2.172569     -2.483966
  H      -1.548964     -2.900402     -1.706717
  H      -3.528696      0.068300     -0.317942
  H      -4.584441     -1.058634     -1.213466
  H      -5.524954     -0.428411      1.042275
  H      -5.245410     -2.169675      0.880070
  H      -3.422928     -0.143980      2.283790
  H      -4.402935     -1.377544      3.091825
  H      -2.113024     -2.176263      4.136459
  H      -1.305392      0.190498      2.447546
  H      -1.782214      0.148662      4.145847
  H       0.839064      0.522628      3.543729
  H       0.439257     -0.647122      4.819307
  H       0.919986     -1.297102      1.858485
  H       1.815991     -1.968262      3.238072
  H      -0.108968     -3.243582      3.980979
  H      -0.313053     -3.372804      2.241283
  H      -1.162781     -2.629207      0.550622
  H      -1.493947     -0.914019      0.787737
  H      -9.464191      0.443725      6.433062
  H     -10.177304      0.404989      4.806182
  H     -11.218920      0.234113      6.236524
  H     -10.173360     -1.966419      6.780624
  H     -10.820894     -2.016997      5.136355
  H      -7.888781     -1.485587      5.887130
  H      -8.542578     -1.442244      4.231277
  H      -9.542575     -4.160495      6.643660
  H      -7.943201     -3.516159      7.097493
  H      -6.822647     -5.468109      6.449759
  H      -8.387249     -6.189497      6.826500
  H      -7.651838     -6.998074      4.613296
  H      -9.018903     -5.913714      4.370339
  H      -7.622028     -6.180431      2.010520
  H      -9.869270     -5.522520      2.204876
  H      -9.434025     -3.985066      2.970730
  H      -9.292387     -4.662830     -0.023731
  H     -10.097725     -3.267377      0.725847
  H      -7.916624     -2.338174      1.433075
  H      -7.610810     -2.838278     -0.239858
  H      -6.000923     -3.820364      1.758261
  H      -6.532932     -4.885394      0.465374
  H      -6.338890     -3.461820      5.015962
  H      -7.089590     -2.870454      3.532909
  H      -2.269470    -10.766621      9.830889
  H      -1.319673     -9.967476     11.103195
  H      -0.636469    -10.166204      9.475295
  H      -3.064448     -8.394091     10.192148
  H      -1.440122     -7.790489      9.849146
  H      -1.544691     -8.736546      7.538841
  H      -3.146004     -9.410478      7.867080
  H      -4.740157     -7.810532      8.865889
  H      -5.173342     -7.420278      7.188513
  H      -4.244181     -5.465695      9.365558
  H      -5.824770     -5.548261      8.586390
  H      -4.917091     -4.916865      6.424815
  H      -4.426801     -3.706744      7.594907
  H      -2.307062     -2.988676      6.372194
  H      -2.341972     -3.824429      9.281776
  H      -2.878071     -2.323802      8.531396
  H      -0.773767     -1.406977      9.202683
  H      -0.186751     -3.018721      9.627732
  H       1.199732     -2.555415      7.694716
  H      -0.117459     -1.698641      6.867951
  H      -0.014727     -4.703218      7.461732
  H      -0.140187     -3.968802      5.850542
  H      -2.152342     -5.787394      8.739638
  H      -1.241766     -6.448236      7.401927
  N      -4.206635     -2.874192      4.902874
  N      -4.537506     -1.819771      5.598252
  H      -5.523824     -1.604784      5.794477
  H      -3.829674     -1.319284      6.135789
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.650079715181
  N      -3.145540     -3.546795      2.286607
  C      -2.949504     -4.512541      1.205534
  C      -2.352365     -5.790934      1.764271
  N      -3.191700     -6.275942      2.879922
  C      -4.377199     -7.018145      2.403226
  C      -5.478145     -6.873429      3.435121
  N      -5.664780     -5.451121      3.753451
  Mo     -3.959713     -4.377185      3.981223
  N      -2.809425     -5.281229      5.402813
  C      -1.763803     -6.130364      4.851502
  C      -2.404908     -7.072560      3.850375
  H      -1.272847     -6.752625      5.613312
  H      -0.956150     -5.548774      4.359089
  H      -3.093938     -7.729651      4.397694
  H      -1.665848     -7.700105      3.317784
  H      -6.390719     -7.336989      3.029123
  H      -5.223886     -7.447441      4.348372
  H      -4.711164     -6.557075      1.462865
  H      -4.120982     -8.075772      2.202590
  H      -2.281257     -4.144472      0.417522
  H      -3.903437     -4.739812      0.687583
  H      -1.355765     -5.568309      2.171500
  H      -2.246865     -6.575860      0.990203
  C      -0.792101     -0.952736     -3.487093
  C      -1.419669     -0.765586     -2.107502
  C      -2.258385     -1.989815     -1.702488
  N      -2.925293     -1.958324     -0.405325
  C      -3.976221     -0.955430     -0.295655
  C      -4.751526     -1.175099      0.996004
  C      -3.821751     -1.137894      2.204772
  C      -2.655237     -2.144188      2.093968
  C      -1.595389     -1.858964      3.208183
  C      -1.089752     -0.397215      3.349120
  C       0.393653     -0.515578      3.726627
  C       0.857443     -1.734892      2.922564
  C      -0.304942     -2.724461      3.088830
  C      -1.996307     -1.893074      0.718399
  C     -10.271901     -0.052201      5.789475
  C     -10.063885     -1.564400      5.738387
  C      -8.689255     -1.924495      5.182280
  N      -8.466227     -3.351384      5.010083
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  C      -7.957356     -5.945652      4.689229
  C      -7.101440     -5.040166      3.760064
  C      -7.661303     -5.127901      2.301401
  C      -9.152318     -4.716234      2.135721
  C      -9.223319     -3.989903      0.785833
  C      -7.898069     -3.224484      0.742351
  C      -6.885869     -4.241356      1.291359
  C      -7.201123     -3.602655      4.316783
  C      -1.578843     -9.972497      9.981408
  C      -2.158374     -8.616650      9.583840
  C      -2.498480     -8.558175      8.084531
  N      -3.108009     -7.332563      7.590729
  C      -4.500144     -7.123466      8.026511
  C      -4.748880     -5.669599      8.420789
  C      -4.270887     -4.729011      7.316750
  C      -2.794795     -4.976829      6.858432
  C      -1.930890     -3.708595      7.129301
  C      -2.082678     -3.036848      8.524788
  C      -0.700319     -2.417761      8.860093
  C       0.130402     -2.559877      7.572354
  C      -0.408644     -3.852045      6.954581
  C      -2.261512     -6.155359      7.703199
  H      -0.193028     -0.079956     -3.784703
  H      -1.564970     -1.105495     -4.256962
  H      -0.130625     -1.833404     -3.505463
  H      -2.054138      0.135505     -2.106140
  H      -0.628208     -0.592488     -1.360211
  H      -3.035329     -2.154976     -2.470205
  H      -1.606815     -2.883301     -1.718046
  H      -3.566712      0.083090     -0.304950
  H      -4.637717     -1.049988     -1.172544
  H      -5.533763     -0.405303      1.096616
  H      -5.257428     -2.148466      0.939371
  H      -3.403006     -0.120318      2.291669
  H      -4.375808     -1.338458      3.128310
  H      -2.108871     -2.135135      4.138776
  H      -1.176897      0.146425      2.394962
  H      -1.673283      0.171367      4.087839
  H       0.968404      0.398446      3.514137
  H       0.495865     -0.726411      4.805010
  H       0.969719     -1.453715      1.861266
  H       1.823047     -2.140331      3.259525
  H      -0.165562     -3.306752      4.011412
  H      -0.363687     -3.458500      2.273545
  H      -1.182748     -2.610522      0.533684
  H      -1.511015     -0.895831      0.775367
  H      -9.502869      0.432590      6.411280
  H     -10.212869      0.392607      4.783874
  H     -11.253937      0.204670      6.211364
  H     -10.185245     -1.985007      6.749247
  H     -10.834494     -2.036341      5.106575
  H      -7.905955     -1.475828      5.848394
  H      -8.566436     -1.446814      4.195312
  H      -9.537144     -4.148317      6.626147
  H      -7.936335     -3.500628      7.067709
  H      -6.823352     -5.462127      6.444644
  H      -8.391725     -6.178911      6.809381
  H      -7.634776     -6.991966      4.605964
  H      -9.004038     -5.913761      4.352186
  H      -7.568654     -6.182194      1.993760
  H      -9.832470     -5.578567      2.188173
  H      -9.434813     -4.027792      2.946177
  H      -9.259442     -4.717945     -0.042968
  H     -10.108664     -3.342509      0.693874
  H      -7.960974     -2.349941      1.412715
  H      -7.629964     -2.848056     -0.255649
  H      -6.008915     -3.775896      1.764620
  H      -6.494382     -4.856233      0.465850
  H      -6.342121     -3.442445      4.993116
  H      -7.094971     -2.869594      3.503443
  H      -2.293502    -10.785070      9.775950
  H      -1.328193    -10.011539     11.051409
  H      -0.659196    -10.192948      9.416358
  H      -3.065353     -8.411402     10.176986
  H      -1.439182     -7.817707      9.827446
  H      -1.571665     -8.733102      7.506995
  H      -3.176305     -9.395422      7.839751
  H      -4.745873     -7.786802      8.875649
  H      -5.187258     -7.395460      7.201512
  H      -4.248798     -5.447596      9.377948
  H      -5.826709     -5.521132      8.594036
  H      -4.910458     -4.883308      6.437016
  H      -4.416611     -3.682928      7.616069
  H      -2.267055     -2.984459      6.369652
  H      -2.376328     -3.768840      9.291635
  H      -2.874610     -2.274382      8.505850
  H      -0.773301     -1.376529      9.205713
  H      -0.218508     -2.988277      9.669581
  H       1.214177     -2.577741      7.759813
  H      -0.071218     -1.715034      6.891656
  H      -0.024072     -4.711564      7.529136
  H      -0.108229     -3.994821      5.907782
  H      -2.141381     -5.791313      8.746047
  H      -1.248681     -6.447360      7.394111
  N      -4.190878     -2.835506      4.911986
  N      -4.534289     -1.779224      5.601217
  H      -5.520870     -1.625425      5.840729
  H      -3.842667     -1.342610      6.208914
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.650473872351
  N      -3.178858     -3.534732      2.308570
  C      -2.970563     -4.508413      1.238347
  C      -2.343146     -5.771412      1.800453
  N      -3.164184     -6.269153      2.920771
  C      -4.340837     -7.028648      2.455190
  C      -5.438308     -6.882835      3.488815
  N      -5.641551     -5.458591      3.780690
  Mo     -3.955921     -4.360054      4.022523
  N      -2.810790     -5.277298      5.446458
  C      -1.747104     -6.101890      4.897539
  C      -2.363765     -7.051507      3.887781
  H      -1.251100     -6.717919      5.662448
  H      -0.946022     -5.504609      4.413990
  H      -3.040185     -7.727183      4.428257
  H      -1.608766     -7.659802      3.355777
  H      -6.347183     -7.366760      3.099323
  H      -5.167836     -7.433929      4.411414
  H      -4.682217     -6.582328      1.510844
  H      -4.073960     -8.085379      2.265990
  H      -2.317909     -4.136408      0.440420
  H      -3.924865     -4.759898      0.733618
  H      -1.349651     -5.526694      2.201940
  H      -2.224590     -6.556280      1.028211
  C      -0.993215     -0.865857     -3.493051
  C      -1.575260     -0.700338     -2.091363
  C      -2.406650     -1.927645     -1.681283
  N      -3.031417     -1.915018     -0.363620
  C      -4.075864     -0.911287     -0.207113
  C      -4.807983     -1.139801      1.108213
  C      -3.837068     -1.120524      2.285158
  C      -2.683102     -2.134759      2.120566
  C      -1.588974     -1.883760      3.206597
  C      -1.100254     -0.423895      3.407242
  C       0.391630     -0.542111      3.745106
  C       0.851458     -1.704441      2.859768
  C      -0.291880     -2.719955      2.995930
  C      -2.066067     -1.866543      0.729134
  C     -10.240514      0.021559      5.573442
  C     -10.034138     -1.491212      5.587824
  C      -8.662976     -1.877359      5.041750
  N      -8.442906     -3.310872      4.933562
  C      -8.463006     -3.971595      6.243850
  C      -7.863946     -5.385009      6.157740
  C      -7.938835     -5.916405      4.732194
  C      -7.078041     -5.055268      3.765432
  C      -7.617568     -5.205963      2.308900
  C      -9.093629     -4.769388      2.094828
  C      -9.119225     -4.119874      0.704820
  C      -7.775204     -3.385594      0.649261
  C      -6.799132     -4.391358      1.275169
  C      -7.180389     -3.593764      4.249447
  C      -1.651243    -10.055399      9.909535
  C      -2.198232     -8.675462      9.552354
  C      -2.568212     -8.576465      8.062432
  N      -3.150214     -7.324189      7.605961
  C      -4.525186     -7.084699      8.075379
  C      -4.730539     -5.627596      8.478876
  C      -4.245005     -4.694347      7.373127
  C      -2.781211     -4.972235      6.898216
  C      -1.880837     -3.730564      7.166748
  C      -2.020882     -3.041825      8.555373
  C      -0.621683     -2.466184      8.895503
  C       0.213824     -2.649497      7.616582
  C      -0.364197     -3.927775      7.006257
  C      -2.267812     -6.173959      7.721491
  H      -0.399623      0.008803     -3.794130
  H      -1.790781     -1.001048     -4.239863
  H      -0.337872     -1.748851     -3.547988
  H      -2.204259      0.203315     -2.053771
  H      -0.759755     -0.544648     -1.367274
  H      -3.208280     -2.076215     -2.425976
  H      -1.760427     -2.823238     -1.732952
  H      -3.664589      0.126024     -0.220758
  H      -4.767619     -0.995499     -1.061026
  H      -5.581984     -0.367387      1.242546
  H      -5.320489     -2.110313      1.058540
  H      -3.405309     -0.108386      2.364916
  H      -4.361028     -1.320787      3.225950
  H      -2.062289     -2.217017      4.140310
  H      -1.215561      0.164810      2.483874
  H      -1.673490      0.098460      4.186182
  H       0.949763      0.390360      3.575323
  H       0.519721     -0.815679      4.806665
  H       0.931732     -1.359723      1.814905
  H       1.830748     -2.113860      3.147244
  H      -0.117399     -3.358090      3.874437
  H      -0.362627     -3.399962      2.136315
  H      -1.260211     -2.581992      0.509479
  H      -1.577284     -0.871787      0.782977
  H      -9.469969      0.532263      6.170862
  H     -10.184834      0.422406      4.549897
  H     -11.220558      0.296731      5.986971
  H     -10.151900     -1.866436      6.616373
  H     -10.808000     -1.989275      4.981373
  H      -7.875940     -1.400105      5.682377
  H      -8.544358     -1.444546      4.034094
  H      -9.504598     -4.018004      6.594929
  H      -7.894490     -3.366101      6.989530
  H      -6.811553     -5.371625      6.471642
  H      -8.389177     -6.053752      6.855253
  H      -7.618339     -6.965641      4.697007
  H      -8.983907     -5.897385      4.391713
  H      -7.545015     -6.275308      2.056886
  H      -9.796793     -5.609121      2.186818
  H      -9.370445     -4.027419      2.858433
  H      -9.153084     -4.892721     -0.081664
  H      -9.987275     -3.460667      0.556043
  H      -7.833145     -2.474792      1.269098
  H      -7.476394     -3.069762     -0.360538
  H      -5.924875     -3.920706      1.746431
  H      -6.401648     -5.056991      0.493665
  H      -6.319875     -3.399834      4.914823
  H      -7.077942     -2.901817      3.400391
  H      -2.393460    -10.841787      9.702941
  H      -1.379661    -10.124300     10.972349
  H      -0.751134    -10.290543      9.320624
  H      -3.084934     -8.455674     10.169590
  H      -1.450148     -7.903913      9.795463
  H      -1.660160     -8.768327      7.461783
  H      -3.276433     -9.387260      7.816488
  H      -4.766872     -7.743483      8.929196
  H      -5.237580     -7.337643      7.266278
  H      -4.211337     -5.422371      9.429101
  H      -5.801197     -5.453139      8.668483
  H      -4.897163     -4.828769      6.499136
  H      -4.363277     -3.647263      7.680057
  H      -2.182582     -3.004531      6.395782
  H      -2.344259     -3.756342      9.325856
  H      -2.786544     -2.253719      8.524839
  H      -0.662225     -1.419981      9.229700
  H      -0.166391     -3.043821      9.714567
  H       1.294269     -2.703084      7.813193
  H       0.047680     -1.805608      6.925215
  H      -0.015103     -4.796060      7.589681
  H      -0.060339     -4.087827      5.963796
  H      -2.119238     -5.828453      8.766445
  H      -1.269991     -6.491769      7.389450
  N      -4.175838     -2.810350      4.943319
  N      -4.543546     -1.750052      5.624980
  H      -5.524570     -1.678138      5.918208
  H      -3.864462     -1.355424      6.274293
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.651176249414
  N      -3.182917     -3.526869      2.323440
  C      -2.971653     -4.500143      1.252602
  C      -2.327931     -5.759597      1.806778
  N      -3.139956     -6.271560      2.927465
  C      -4.314777     -7.035763      2.464312
  C      -5.410472     -6.889472      3.500399
  N      -5.621908     -5.463842      3.778722
  Mo     -3.940249     -4.362490      4.038572
  N      -2.807886     -5.300689      5.462653
  C      -1.729537     -6.102802      4.906191
  C      -2.331442     -7.052493      3.887461
  H      -1.222806     -6.718089      5.663862
  H      -0.938096     -5.489542      4.427394
  H      -2.999135     -7.741582      4.421789
  H      -1.567064     -7.646183      3.352375
  H      -6.317388     -7.384616      3.120985
  H      -5.129343     -7.428395      4.427129
  H      -4.660623     -6.594551      1.519279
  H      -4.045257     -8.092297      2.278360
  H      -2.330505     -4.122345      0.448361
  H      -3.928026     -4.761489      0.757992
  H      -1.335493     -5.506408      2.205617
  H      -2.203873     -6.538631      1.029355
  C      -1.103463     -0.822540     -3.496711
  C      -1.662936     -0.669378     -2.084168
  C      -2.472979     -1.907859     -1.664866
  N      -3.078322     -1.905601     -0.337999
  C      -4.137244     -0.919373     -0.166168
  C      -4.843467     -1.158054      1.161555
  C      -3.853446     -1.120037      2.321480
  C      -2.692972     -2.124085      2.139218
  C      -1.590388     -1.863215      3.213755
  C      -1.080618     -0.406178      3.372723
  C       0.406550     -0.538400      3.725655
  C       0.854197     -1.729880      2.873285
  C      -0.305098     -2.724545      3.029484
  C      -2.098606     -1.840642      0.741283
  C     -10.194375      0.047516      5.496984
  C     -10.008197     -1.467738      5.520088
  C      -8.633191     -1.869498      4.995944
  N      -8.423027     -3.304574      4.891600
  C      -8.460746     -3.963621      6.201647
  C      -7.877201     -5.384713      6.122261
  C      -7.934147     -5.915824      4.695411
  C      -7.057070     -5.058875      3.740249
  C      -7.587470     -5.207864      2.279619
  C      -9.063822     -4.774019      2.062372
  C      -9.089754     -4.131155      0.669865
  C      -7.749357     -3.390865      0.614235
  C      -6.769157     -4.389979      1.246269
  C      -7.155536     -3.596534      4.221926
  C      -1.695530    -10.066958      9.949646
  C      -2.225619     -8.680719      9.590187
  C      -2.603067     -8.582735      8.102013
  N      -3.169906     -7.324388      7.643630
  C      -4.539013     -7.066030      8.118360
  C      -4.726992     -5.600654      8.500038
  C      -4.232245     -4.687967      7.381205
  C      -2.770443     -4.985554      6.912106
  C      -1.863066     -3.746919      7.172010
  C      -1.967708     -3.079490      8.574230
  C      -0.560685     -2.507535      8.887712
  C       0.240921     -2.667234      7.584214
  C      -0.350437     -3.936296      6.966838
  C      -2.274562     -6.183718      7.753272
  H      -0.524967      0.060138     -3.803786
  H      -1.912712     -0.963226     -4.229850
  H      -0.439662     -1.698145     -3.566610
  H      -2.301521      0.226765     -2.031894
  H      -0.836637     -0.508031     -1.373722
  H      -3.284174     -2.064183     -2.397481
  H      -1.816614     -2.795314     -1.728744
  H      -3.743680      0.124556     -0.187399
  H      -4.841721     -1.016716     -1.008248
  H      -5.629285     -0.399753      1.306824
  H      -5.335544     -2.139508      1.124101
  H      -3.430263     -0.103620      2.388861
  H      -4.360113     -1.319986      3.271539
  H      -2.068178     -2.159728      4.157369
  H      -1.178658      0.154260      2.429675
  H      -1.651432      0.149204      4.130236
  H       0.980703      0.380568      3.536625
  H       0.521871     -0.787303      4.794912
  H       0.944812     -1.413648      1.820269
  H       1.825719     -2.146306      3.176819
  H      -0.143526     -3.341623      3.925654
  H      -0.379731     -3.425810      2.187553
  H      -1.282184     -2.539658      0.508726
  H      -1.628280     -0.836667      0.793002
  H      -9.426202      0.549111      6.105315
  H     -10.116988      0.443856      4.473121
  H     -11.177128      0.336677      5.894422
  H     -10.145729     -1.837551      6.548151
  H     -10.778321     -1.958535      4.903024
  H      -7.851555     -1.399183      5.647984
  H      -8.494558     -1.438146      3.990242
  H      -9.505267     -3.996292      6.545204
  H      -7.890564     -3.363394      6.950946
  H      -6.830320     -5.383644      6.453779
  H      -8.421313     -6.048599      6.809925
  H      -7.616907     -6.966488      4.666452
  H      -8.974160     -5.892418      4.340056
  H      -7.512707     -6.276600      2.025727
  H      -9.765675     -5.614673      2.156408
  H      -9.343573     -4.029713      2.822801
  H      -9.116883     -4.908452     -0.112436
  H      -9.960806     -3.477112      0.515657
  H      -7.813068     -2.477505      1.229537
  H      -7.453227     -3.079038     -0.397625
  H      -5.899418     -3.912708      1.718785
  H      -6.366703     -5.054952      0.466908
  H      -6.301532     -3.410998      4.898910
  H      -7.036629     -2.905391      3.374667
  H      -2.449621    -10.843679      9.749524
  H      -1.419651    -10.135353     11.011401
  H      -0.801706    -10.316040      9.356874
  H      -3.105512     -8.446523     10.211830
  H      -1.465206     -7.918785      9.825310
  H      -1.701304     -8.790438      7.497080
  H      -3.324674     -9.384022      7.863811
  H      -4.781740     -7.707776      8.985093
  H      -5.259223     -7.325479      7.318329
  H      -4.203782     -5.386803      9.446160
  H      -5.795375     -5.411825      8.688588
  H      -4.883214     -4.829364      6.507368
  H      -4.341551     -3.635856      7.674384
  H      -2.188574     -3.010920      6.419721
  H      -2.270598     -3.806910      9.341181
  H      -2.734281     -2.291629      8.576556
  H      -0.594094     -1.467031      9.240013
  H      -0.083608     -3.098239      9.684713
  H       1.326263     -2.722432      7.751404
  H       0.055207     -1.812003      6.912033
  H       0.016700     -4.814674      7.523403
  H      -0.074699     -4.073835      5.913361
  H      -2.130862     -5.828595      8.795991
  H      -1.278295     -6.516632      7.433604
  N      -4.161177     -2.823497      4.975561
  N      -4.556416     -1.774436      5.667948
  H      -5.523227     -1.804169      6.017694
  H      -3.892654     -1.446901      6.370979
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.651259243248
  N      -3.182782     -3.515495      2.301515
  C      -2.978392     -4.494521      1.232122
  C      -2.330619     -5.753734      1.782464
  N      -3.137597     -6.264685      2.909463
  C      -4.320896     -7.027425      2.461530
  C      -5.404900     -6.866951      3.509057
  N      -5.616424     -5.436758      3.768911
  Mo     -3.924678     -4.343968      4.022077
  N      -2.809523     -5.305272      5.447439
  C      -1.723673     -6.096156      4.882320
  C      -2.324412     -7.047519      3.865032
  H      -1.202269     -6.706563      5.632627
  H      -0.942567     -5.474615      4.397525
  H      -2.988563     -7.739032      4.400709
  H      -1.559840     -7.637779      3.326257
  H      -6.315714     -7.369918      3.148794
  H      -5.109187     -7.390260      4.440238
  H      -4.675696     -6.595463      1.515328
  H      -4.057171     -8.086935      2.283478
  H      -2.347044     -4.117307      0.419339
  H      -3.940192     -4.757353      0.750146
  H      -1.334788     -5.502695      2.174478
  H      -2.213873     -6.532926      1.004028
  C      -1.050367     -0.876547     -3.527738
  C      -1.597318     -0.711212     -2.111081
  C      -2.440892     -1.926562     -1.689715
  N      -3.045808     -1.905493     -0.362231
  C      -4.085064     -0.897486     -0.195359
  C      -4.796352     -1.119901      1.132113
  C      -3.806970     -1.095514      2.292813
  C      -2.663698     -2.120731      2.116767
  C      -1.560159     -1.860552      3.190212
  C      -1.025592     -0.409412      3.316203
  C       0.450963     -0.561395      3.705597
  C       0.893754     -1.779475      2.888009
  C      -0.288181     -2.749219      3.040529
  C      -2.065352     -1.853560      0.717594
  C     -10.239181      0.001373      5.613904
  C     -10.038117     -1.513157      5.600329
  C      -8.662425     -1.889144      5.055674
  N      -8.434886     -3.320145      4.922819
  C      -8.450234     -4.001459      6.222176
  C      -7.855256     -5.416770      6.114199
  C      -7.916613     -5.922982      4.677829
  C      -7.056325     -5.041625      3.732235
  C      -7.607376     -5.184118      2.276176
  C      -9.090995     -4.756765      2.089564
  C      -9.149974     -4.099332      0.705100
  C      -7.814957     -3.353318      0.628831
  C      -6.816806     -4.358957      1.224221
  C      -7.170103     -3.585999      4.235041
  C      -1.661467    -10.065185      9.945847
  C      -2.205412     -8.683411      9.587579
  C      -2.583937     -8.587298      8.099478
  N      -3.163104     -7.333595      7.642617
  C      -4.536251     -7.091906      8.114688
  C      -4.745088     -5.624542      8.478903
  C      -4.255225     -4.715386      7.354518
  C      -2.783401     -4.993951      6.900852
  C      -1.908321     -3.734212      7.171627
  C      -2.059801     -3.066303      8.570031
  C      -0.673862     -2.460532      8.914812
  C       0.159100     -2.599601      7.628528
  C      -0.386052     -3.883671      6.998976
  C      -2.282972     -6.181410      7.757699
  H      -0.446591     -0.010535     -3.835211
  H      -1.868233     -0.989813     -4.256800
  H      -0.414031     -1.772402     -3.604259
  H      -2.209334      0.203287     -2.052449
  H      -0.762412     -0.576623     -1.404514
  H      -3.256993     -2.061177     -2.421717
  H      -1.809032     -2.832162     -1.753212
  H      -3.670217      0.138370     -0.217519
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  H       0.538001     -0.790025      4.782333
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  H      -1.260764     -2.567888      0.487077
  H      -1.575949     -0.857956      0.768571
  H      -9.470052      0.496043      6.227422
  H     -10.173875      0.421132      4.598231
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  H     -10.162841     -1.907307      6.621296
  H     -10.808913     -1.997784      4.978492
  H      -7.880513     -1.420885      5.708462
  H      -8.539165     -1.437352      4.056811
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  H      -9.188371     -4.869824     -0.084055
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  H      -0.764471    -10.304642      9.352924
  H      -3.088094     -8.458960     10.209508
  H      -1.452712     -7.913538      9.823431
  H      -1.679820     -8.786275      7.494385
  H      -3.298336     -9.395213      7.859913
  H      -4.770347     -7.725668      8.990377
  H      -5.253125     -7.373315      7.318618
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  H      -2.363299     -3.799953      9.331549
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  H      -0.200015     -3.040384      9.722131
  H       1.242174     -2.627356      7.818621
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  H      -0.008567     -4.753256      7.563219
  H      -0.083734     -4.011730      5.951360
  H      -2.161024     -5.817740      8.800792
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  N      -4.110234     -2.822385      4.967704
  N      -4.497774     -1.763335      5.668382
  H      -5.470737     -1.755070      6.014061
  H      -3.811009     -1.377266      6.324854
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.652038771238
  N      -3.195511     -3.497105      2.337519
  C      -2.986334     -4.472971      1.266696
  C      -2.320507     -5.726399      1.808405
  N      -3.114331     -6.248992      2.938795
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  C      -5.372529     -6.865383      3.550420
  N      -5.594706     -5.436165      3.803089
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  N      -2.798456     -5.305507      5.482865
  C      -1.702230     -6.076503      4.912510
  C      -2.290169     -7.028058      3.887874
  H      -1.171684     -6.683284      5.660730
  H      -0.929773     -5.441151      4.431598
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  H      -6.281130     -7.379638      3.200646
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  H      -4.656953     -6.591171      1.551653
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  H      -3.949343     -4.745902      0.793460
  H      -1.324325     -5.467784      2.194391
  H      -2.201699     -6.501097      1.025736
  C      -1.214483     -0.844417     -3.529009
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  C      -2.548178     -1.910101     -1.658142
  N      -3.125071     -1.893246     -0.318159
  C      -4.174254     -0.898327     -0.132479
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  C       0.418565     -0.512642      3.734013
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  N      -3.186047     -7.351876      7.643475
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  C      -1.872615     -3.766261      7.220906
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  C      -2.280630     -6.219700      7.767534
  H      -0.624424      0.026389     -3.849014
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  H      -3.378550     -2.052718     -2.372189
  H      -1.909430     -2.809754     -1.734720
  H      -3.773546      0.142693     -0.166810
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  H      -4.331225     -1.275872      3.311366
  H      -2.039398     -2.122658      4.160070
  H      -1.142366      0.170105      2.403856
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  H       0.997571      0.406027      3.556889
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  H      -1.313831     -2.530111      0.495403
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  H     -10.103012      0.477673      4.321158
  H     -11.153922      0.418632      5.753594
  H     -10.104841     -1.728583      6.476694
  H     -10.756366     -1.911319      4.843713
  H      -7.823176     -1.312116      5.534034
  H      -8.484827     -1.411559      3.886829
  H      -9.437638     -3.870335      6.553795
  H      -7.811254     -3.232483      6.899009
  H      -6.776201     -5.278546      6.471919
  H      -8.369025     -5.923498      6.859313
  H      -7.577235     -6.913486      4.742163
  H      -8.940309     -5.851720      4.391765
  H      -7.486678     -6.336556      2.090123
  H      -9.745485     -5.699448      2.209308
  H      -9.343876     -4.085650      2.812969
  H      -9.133000     -5.072581     -0.089596
  H      -9.988700     -3.626499      0.491032
  H      -7.841386     -2.577870      1.143101
  H      -7.496711     -3.233253     -0.465556
  H      -5.901274     -3.977920      1.645797
  H      -6.391712     -5.175085      0.453310
  H      -6.267557     -3.340422      4.820663
  H      -7.033881     -2.899485      3.292301
  H      -2.470342    -10.927077      9.655625
  H      -1.413158    -10.258611     10.917984
  H      -0.822266    -10.407372      9.249522
  H      -3.093099     -8.534472     10.184025
  H      -1.453370     -8.014032      9.782248
  H      -1.735977     -8.831325      7.439693
  H      -3.360930     -9.414286      7.818294
  H      -4.780522     -7.732612      9.011819
  H      -5.281255     -7.358367      7.349628
  H      -4.209504     -5.412661      9.462614
  H      -5.801638     -5.437677      8.705580
  H      -4.882364     -4.866735      6.521797
  H      -4.351649     -3.666206      7.689244
  H      -2.205973     -3.020871      6.479967
  H      -2.297503     -3.870236      9.385542
  H      -2.763789     -2.342332      8.647737
  H      -0.636570     -1.519078      9.349462
  H      -0.115483     -3.157497      9.758575
  H       1.304187     -2.721254      7.843379
  H       0.028279     -1.803599      7.017430
  H       0.017935     -4.821814      7.555308
  H      -0.072267     -4.037864      5.964184
  H      -2.136669     -5.877239      8.814546
  H      -1.286548     -6.558152      7.446422
  N      -4.104325     -2.812134      5.013628
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  H      -5.481370     -1.804066      6.076921
  H      -3.846960     -1.414784      6.412474
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.652054832394
  N      -3.218615     -3.493430      2.378749
  C      -3.015328     -4.465302      1.302892
  C      -2.333231     -5.717039      1.826946
  N      -3.103694     -6.250027      2.967037
  C      -4.284721     -7.029685      2.545349
  C      -5.346425     -6.872839      3.616871
  N      -5.579067     -5.442657      3.848551
  Mo     -3.901631     -4.332983      4.111682
  N      -2.782055     -5.329718      5.515900
  C      -1.677708     -6.073853      4.928606
  C      -2.258208     -7.024808      3.899768
  H      -1.127348     -6.675176      5.667038
  H      -0.922523     -5.419443      4.445461
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  H      -2.224145     -6.485819      1.037163
  C      -1.417677     -0.758254     -3.509711
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  C      -2.688339     -1.859425     -1.615796
  N      -3.228376     -1.862621     -0.260697
  C      -4.282326     -0.880509     -0.036364
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  C      -1.089069     -0.373110      3.388257
  C       0.398618     -0.499365      3.738858
  C       0.857053     -1.665984      2.857694
  C      -0.295473     -2.674986      2.983902
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  N      -3.208834     -7.353707      7.687004
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  C      -4.688584     -5.580401      8.573518
  C      -4.180646     -4.698632      7.437092
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  C      -1.794235     -3.810846      7.237285
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  H      -0.838261      0.118296     -3.832471
  H      -2.275785     -0.861887     -4.191794
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  H      -2.497744      0.279337     -1.947129
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  H      -2.048602     -2.755103     -1.722290
  H      -3.893684      0.164801     -0.072718
  H      -5.023811     -0.979418     -0.845732
  H      -5.703207     -0.366812      1.507248
  H      -5.417748     -2.106793      1.306610
  H      -3.449630     -0.071634      2.480576
  H      -4.337536     -1.285858      3.407370
  H      -2.020940     -2.146615      4.181942
  H      -1.190105      0.190133      2.446901
  H      -1.664031      0.173220      4.149144
  H       0.964425      0.429153      3.572433
  H       0.515310     -0.773410      4.801951
  H       0.950186     -1.321171      1.813966
  H       1.830267     -2.084124      3.153487
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  H      -8.936541     -5.829842      4.372490
  H      -7.448521     -6.384538      2.126946
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  H      -8.999711     -5.169292     -0.142381
  H      -9.833932     -3.681625      0.357347
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  H      -3.098747     -8.546565     10.221636
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  H      -2.184075     -3.914847      9.408680
  H      -2.612784     -2.368080      8.688420
  H      -0.449784     -1.621859      9.363650
  H       0.027940     -3.280579      9.742268
  H       1.422471     -2.860958      7.804588
  H       0.156788     -1.899238      7.014640
  H       0.072447     -4.921545      7.519036
  H      -0.028344     -4.115208      5.939905
  H      -2.090327     -5.912298      8.835537
  H      -1.288336     -6.625019      7.454508
  N      -4.079271     -2.821588      5.079449
  N      -4.501604     -1.772741      5.790693
  H      -5.462714     -1.839883      6.154319
  H      -3.839111     -1.446845      6.499371
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.652404970658
  N      -3.181229     -3.505142      2.365389
  C      -2.972945     -4.482401      1.293322
  C      -2.310596     -5.739476      1.829148
  N      -3.096041     -6.260087      2.965086
  C      -4.281822     -7.031675      2.540313
  C      -5.348776     -6.858344      3.606424
  N      -5.574239     -5.424919      3.826475
  Mo     -3.885010     -4.330765      4.093199
  N      -2.789271     -5.334658      5.512856
  C      -1.682654     -6.082342      4.934759
  C      -2.261853     -7.036332      3.907770
  H      -1.132915     -6.678114      5.678203
  H      -0.926708     -5.430249      4.449393
  H      -2.907054     -7.750838      4.435792
  H      -1.484842     -7.600698      3.359706
  H      -6.258904     -7.387414      3.284866
  H      -5.018506     -7.341970      4.546268
  H      -4.652604     -6.614402      1.594243
  H      -4.016810     -8.092576      2.372553
  H      -2.355306     -4.094864      0.476127
  H      -3.937031     -4.751348      0.822024
  H      -1.309102     -5.489903      2.207680
  H      -2.203110     -6.512032      1.042895
  C      -1.405279     -0.749195     -3.527505
  C      -1.862362     -0.623943     -2.075622
  C      -2.665712     -1.858178     -1.630869
  N      -3.199987     -1.865344     -0.273492
  C      -4.256370     -0.887431     -0.042145
  C      -4.892354     -1.136312      1.319066
  C      -3.841562     -1.098465      2.424135
  C      -2.692052     -2.100610      2.177392
  C      -1.548396     -1.842754      3.206390
  C      -1.058829     -0.380220      3.374199
  C       0.426552     -0.502947      3.735229
  C       0.895578     -1.665225      2.853525
  C      -0.256089     -2.678023      2.962862
  C      -2.166981     -1.803834      0.754890
  C     -10.178652      0.183527      5.120830
  C      -9.975548     -1.324668      5.256919
  C      -8.594588     -1.748543      4.761844
  N      -8.370931     -3.186998      4.764188
  C      -8.392714     -3.743610      6.120009
  C      -7.825825     -5.173994      6.143611
  C      -7.881739     -5.803870      4.756731
  C      -7.006305     -5.019603      3.741359
  C      -7.545018     -5.285611      2.299603
  C      -9.024849     -4.871658      2.062154
  C      -9.069151     -4.341020      0.623526
  C      -7.727951     -3.613790      0.487708
  C      -6.741095     -4.560626      1.186786
  C      -7.109365     -3.522329      4.103707
  C      -1.705008    -10.216310      9.850991
  C      -2.217265     -8.809117      9.550664
  C      -2.650698     -8.660174      8.081924
  N      -3.199266     -7.374070      7.683011
  C      -4.545857     -7.100157      8.207445
  C      -4.710272     -5.625946      8.565005
  C      -4.216044     -4.739146      7.426109
  C      -2.752170     -5.040621      6.964765
  C      -1.846059     -3.806909      7.250993
  C      -1.952806     -3.175766      8.670667
  C      -0.542333     -2.629099      9.011572
  C       0.259988     -2.741268      7.704350
  C      -0.331539     -3.985580      7.038678
  C      -2.273010     -6.257897      7.790462
  H      -0.826752      0.128386     -3.849259
  H      -2.267014     -0.849344     -4.205588
  H      -0.770624     -1.638221     -3.667183
  H      -2.477988      0.281832     -1.955349
  H      -0.985900     -0.497494     -1.420054
  H      -3.517761     -1.992984     -2.319993
  H      -2.025421     -2.752924     -1.742525
  H      -3.871239      0.159293     -0.076895
  H      -5.000328     -0.986972     -0.849140
  H      -5.672637     -0.382276      1.509250
  H      -5.380575     -2.120726      1.305192
  H      -3.414511     -0.082198      2.469486
  H      -4.294951     -1.300481      3.400177
  H      -1.981348     -2.159653      4.165269
  H      -1.154414      0.182155      2.431621
  H      -1.640476      0.164648      4.131097
  H       0.990389      0.428038      3.575672
  H       0.536480     -0.779525      4.798223
  H       0.999794     -1.315192      1.812598
  H       1.866268     -2.083217      3.157784
  H      -0.081139     -3.341040      3.823743
  H      -0.328017     -3.330615      2.082201
  H      -1.359041     -2.496988      0.475532
  H      -1.698626     -0.798546      0.794592
  H      -9.419685      0.735619      5.696347
  H     -10.096275      0.501959      4.070516
  H     -11.167343      0.490830      5.489167
  H     -10.107519     -1.616879      6.310331
  H     -10.740832     -1.869167      4.680035
  H      -7.817361     -1.224133      5.374060
  H      -8.463714     -1.393487      3.725944
  H      -9.430780     -3.735583      6.483745
  H      -7.802538     -3.093751      6.811975
  H      -6.781001     -5.160083      6.481326
  H      -8.381560     -5.782989      6.871652
  H      -7.560051     -6.853516      4.801469
  H      -8.922217     -5.807461      4.401498
  H      -7.473287     -6.371652      2.132884
  H      -9.721509     -5.705791      2.227404
  H      -9.304192     -4.073036      2.766145
  H      -9.108912     -5.179362     -0.092714
  H      -9.940479     -3.697982      0.430002
  H      -7.778760     -2.651443      1.024790
  H      -7.444695     -3.389293     -0.550996
  H      -5.861093     -4.047120      1.599199
  H      -6.360662     -5.293112      0.458301
  H      -6.246910     -3.279869      4.752439
  H      -7.003534     -2.899105      3.204409
  H      -2.484787    -10.969831      9.660182
  H      -1.388832    -10.319802     10.898744
  H      -0.841463    -10.467831      9.215598
  H      -3.066518     -8.573368     10.213133
  H      -1.431308     -8.069757      9.774395
  H      -1.779635     -8.875499      7.436002
  H      -3.404465     -9.433735      7.850547
  H      -4.761345     -7.720967      9.097712
  H      -5.297716     -7.370935      7.440249
  H      -4.173469     -5.399907      9.500612
  H      -5.774058     -5.420611      8.762563
  H      -4.865127     -4.904376      6.555508
  H      -4.327067     -3.681443      7.697775
  H      -2.179501     -3.054763      6.517625
  H      -2.270863     -3.919078      9.416092
  H      -2.708775     -2.377536      8.689405
  H      -0.569313     -1.603529      9.406170
  H      -0.072017     -3.257084      9.783960
  H       1.345410     -2.804126      7.869710
  H       0.074408     -1.861958      7.064216
  H       0.034740     -4.886636      7.559032
  H      -0.054967     -4.077876      5.980152
  H      -2.106228     -5.916138      8.834318
  H      -1.290745     -6.615106      7.453380
  N      -4.066010     -2.813064      5.057033
  N      -4.499713     -1.761860      5.758324
  H      -5.454931     -1.856406      6.128553
  H      -3.852139     -1.461351      6.490330
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.624310244439
  N      -3.178350     -3.493305      2.389689
  C      -2.963810     -4.459332      1.307710
  C      -2.302867     -5.720179      1.832868
  N      -3.092300     -6.251492      2.961491
  C      -4.281136     -7.017025      2.531242
  C      -5.347734     -6.848736      3.599932
  N      -5.571338     -5.416490      3.831295
  Mo     -3.880163     -4.331859      4.109950
  N      -2.789532     -5.356293      5.520040
  C      -1.679906     -6.092730      4.931379
  C      -2.257792     -7.038446      3.896321
  H      -1.122861     -6.690963      5.667018
  H      -0.929695     -5.431696      4.449102
  H      -2.901841     -7.759522      4.416803
  H      -1.480556     -7.596091      3.341656
  H      -6.259479     -7.374090      3.275873
  H      -5.016812     -7.338804      4.536014
  H      -4.651004     -6.591255      1.588591
  H      -4.018841     -8.077235      2.355042
  H      -2.341792     -4.060704      0.498313
  H      -3.924589     -4.724226      0.827658
  H      -1.302364     -5.474158      2.216785
  H      -2.192699     -6.484505      1.038968
  C      -1.473123     -0.791832     -3.528470
  C      -1.935825     -0.649858     -2.079862
  C      -2.696399     -1.900856     -1.607285
  N      -3.227277     -1.897550     -0.248516
  C      -4.314200     -0.949463     -0.033479
  C      -4.937645     -1.186249      1.336305
  C      -3.882070     -1.100555      2.434642
  C      -2.712223     -2.080939      2.200323
  C      -1.575170     -1.797548      3.231927
  C      -1.087205     -0.331564      3.368526
  C       0.390746     -0.447110      3.761421
  C       0.875633     -1.630338      2.916576
  C      -0.280041     -2.639552      3.024377
  C      -2.195121     -1.784198      0.775952
  C     -10.105061      0.263023      5.016604
  C      -9.903026     -1.239282      5.208380
  C      -8.530904     -1.686784      4.709584
  N      -8.320717     -3.127417      4.742212
  C      -8.326438     -3.657635      6.108543
  C      -7.790418     -5.099924      6.146493
  C      -7.878524     -5.749758      4.770192
  C      -6.997645     -4.998416      3.735331
  C      -7.538377     -5.288926      2.297521
  C      -9.018717     -4.880082      2.050579
  C      -9.062782     -4.376643      0.602019
  C      -7.722580     -3.650717      0.453327
  C      -6.734743     -4.582365      1.171249
  C      -7.076751     -3.491791      4.064563
  C      -1.657466    -10.266804      9.818328
  C      -2.181778     -8.860830      9.533234
  C      -2.625871     -8.702099      8.068606
  N      -3.184823     -7.415694      7.685018
  C      -4.528852     -7.154256      8.221620
  C      -4.700303     -5.682015      8.583478
  C      -4.219187     -4.790391      7.442929
  C      -2.753608     -5.075793      6.976074
  C      -1.860102     -3.834886      7.272460
  C      -1.975346     -3.215883      8.696861
  C      -0.570916     -2.657315      9.043791
  C       0.232464     -2.747239      7.735442
  C      -0.343142     -3.993482      7.059369
  C      -2.264463     -6.294921      7.794093
  H      -0.924472      0.097691     -3.869703
  H      -2.330206     -0.936748     -4.204599
  H      -0.808062     -1.661572     -3.648128
  H      -2.582819      0.236583     -1.980325
  H      -1.065148     -0.477869     -1.426686
  H      -3.544811     -2.078700     -2.291295
  H      -2.026302     -2.775619     -1.701800
  H      -3.963160      0.108170     -0.093528
  H      -5.057108     -1.091227     -0.835219
  H      -5.734636     -0.446936      1.515665
  H      -5.403512     -2.182149      1.345487
  H      -3.478247     -0.074085      2.456089
  H      -4.323432     -1.293663      3.417164
  H      -2.017337     -2.086899      4.195232
  H      -1.163766      0.204485      2.408820
  H      -1.682316      0.234539      4.099059
  H       0.959011      0.479375      3.590715
  H       0.479458     -0.698018      4.832971
  H       1.003066     -1.304129      1.870419
  H       1.839012     -2.042697      3.250798
  H      -0.120401     -3.288696      3.898971
  H      -0.338973     -3.306265      2.153484
  H      -1.363868     -2.452219      0.504064
  H      -1.763424     -0.761895      0.802825
  H      -9.338009      0.835581      5.560658
  H     -10.035245      0.540248      3.953548
  H     -11.088668      0.586676      5.384974
  H     -10.019756     -1.490314      6.274176
  H     -10.678206     -1.803752      4.664606
  H      -7.741741     -1.156162      5.300488
  H      -8.408240     -1.357955      3.663923
  H      -9.356380     -3.620257      6.493077
  H      -7.707676     -3.008370      6.776052
  H      -6.740328     -5.103053      6.469565
  H      -8.348787     -5.685768      6.891425
  H      -7.577621     -6.805113      4.826009
  H      -8.923367     -5.735671      4.427532
  H      -7.465989     -6.377974      2.148962
  H      -9.714285     -5.712262      2.230189
  H      -9.300693     -4.069371      2.739107
  H      -9.102187     -5.228130     -0.098906
  H      -9.934620     -3.737759      0.396475
  H      -7.774374     -2.678267      0.972224
  H      -7.438055     -3.445345     -0.588916
  H      -5.856745     -4.057579      1.573516
  H      -6.352288     -5.328418      0.457637
  H      -6.197620     -3.241713      4.688359
  H      -6.984305     -2.891020      3.148720
  H      -2.433343    -11.024364      9.626651
  H      -1.333134    -10.376802     10.863076
  H      -0.796567    -10.506934      9.174711
  H      -3.028541     -8.636622     10.203049
  H      -1.399807     -8.117398      9.758034
  H      -1.757642     -8.905996      7.415029
  H      -3.376237     -9.478514      7.835103
  H      -4.732322     -7.778633      9.112478
  H      -5.285051     -7.428221      7.459489
  H      -4.158287     -5.454335      9.515823
  H      -5.763974     -5.483708      8.789007
  H      -4.869848     -4.963165      6.575390
  H      -4.340318     -3.733726      7.714860
  H      -2.202894     -3.080479      6.545490
  H      -2.287184     -3.967565      9.436754
  H      -2.739381     -2.425225      8.719931
  H      -0.609144     -1.636296      9.449441
  H      -0.093587     -3.288564      9.809432
  H       1.318847     -2.797094      7.899860
  H       0.034587     -1.864806      7.102894
  H       0.034124     -4.894142      7.572666
  H      -0.065255     -4.073820      6.000083
  H      -2.096094     -5.957046      8.839333
  H      -1.281510     -6.645121      7.452332
  N      -4.061885     -2.831040      5.092490
  N      -4.499891     -1.784072      5.800764
  H      -5.462492     -1.846456      6.163213
  H      -3.833486     -1.407396      6.480510
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.652459799563
  N      -3.180872     -3.462049      2.408249
  C      -2.958826     -4.425285      1.323771
  C      -2.282726     -5.678645      1.844731
  N      -3.058448     -6.218110      2.979171
  C      -4.247331     -6.992144      2.562881
  C      -5.303965     -6.824945      3.642964
  N      -5.539715     -5.392463      3.861484
  Mo     -3.854006     -4.300796      4.137196
  N      -2.747304     -5.330624      5.535849
  C      -1.631070     -6.048123      4.935216
  C      -2.206024     -6.999242      3.904186
  H      -1.055123     -6.636876      5.664290
  H      -0.896621     -5.374837      4.445292
  H      -2.835970     -7.730782      4.427518
  H      -1.427392     -7.545286      3.339869
  H      -6.214745     -7.363539      3.337217
  H      -4.954573     -7.299582      4.580143
  H      -4.629201     -6.571560      1.622643
  H      -3.980526     -8.051368      2.387714
  H      -2.341481     -4.017441      0.514283
  H      -3.917057     -4.699704      0.844015
  H      -1.281716     -5.423138      2.221706
  H      -2.170105     -6.440940      1.049063
  C      -1.605696     -0.824750     -3.559381
  C      -2.044164     -0.665086     -2.104988
  C      -2.773399     -1.920621     -1.596129
  N      -3.280393     -1.901880     -0.228344
  C      -4.380135     -0.968686     -0.011559
  C      -4.975983     -1.187178      1.373739
  C      -3.900677     -1.072479      2.450386
  C      -2.726995     -2.046469      2.210502
  C      -1.581981     -1.756001      3.232382
  C      -1.080721     -0.293262      3.348968
  C       0.388935     -0.421219      3.768418
  C       0.874458     -1.617232      2.941532
  C      -0.294211     -2.613753      3.037491
  C      -2.233640     -1.755126      0.777115
  C     -10.113472      0.282776      4.937996
  C      -9.891297     -1.213030      5.156507
  C      -8.524480     -1.658647      4.641671
  N      -8.299366     -3.096209      4.711364
  C      -8.279147     -3.587184      6.091338
  C      -7.741849     -5.027781      6.159312
  C      -7.842321     -5.711743      4.800591
  C      -6.968280     -4.984934      3.744308
  C      -7.502980     -5.325815      2.314158
  C      -8.984094     -4.929351      2.048700
  C      -9.024905     -4.468771      0.585601
  C      -7.685290     -3.745671      0.419798
  C      -6.698038     -4.656465      1.164736
  C      -7.063043     -3.468139      4.022115
  C      -1.770933    -10.347874      9.750700
  C      -2.269258     -8.927567      9.490513
  C      -2.679470     -8.724823      8.021186
  N      -3.207409     -7.418958      7.658333
  C      -4.556587     -7.144068      8.175551
  C      -4.712188     -5.672959      8.556476
  C      -4.185923     -4.766452      7.446229
  C      -2.717155     -5.070473      6.997391
  C      -1.804064     -3.848872      7.318568
  C      -1.927950     -3.236908      8.745626
  C      -0.518030     -2.706260      9.114808
  C       0.299960     -2.798659      7.815411
  C      -0.287026     -4.030521      7.122654
  C      -2.269577     -6.315937      7.810299
  H      -1.078270      0.067685     -3.926346
  H      -2.472548     -0.995775     -4.217177
  H      -0.928201     -1.685522     -3.676732
  H      -2.705216      0.211646     -2.009096
  H      -1.164976     -0.465552     -1.470900
  H      -3.630427     -2.126017     -2.261770
  H      -2.089097     -2.784926     -1.686928
  H      -4.049053      0.093737     -0.098777
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  H      -5.776492     -0.451737      1.555052
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  H       0.970789      0.497399      3.599341
  H       0.456051     -0.663478      4.844198
  H       1.023768     -1.300789      1.895062
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  H      -0.150826     -3.266470      3.912570
  H      -0.352698     -3.278376      2.164820
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  H      -1.823141     -0.723585      0.787532
  H      -9.343637      0.875319      5.456566
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  H      -9.985286     -1.442881      6.229567
  H     -10.670737     -1.796871      4.639446
  H      -7.728301     -1.103655      5.199660
  H      -8.427677     -1.360503      3.583956
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  H      -8.290649     -5.596055      6.924918
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  H      -9.062459     -5.340229     -0.090949
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  H      -6.174496     -3.180146      4.614770
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  H      -1.469532    -10.488978     10.798837
  H      -0.900341    -10.584562      9.118443
  H      -3.127150     -8.707463     10.147693
  H      -1.482012     -8.201190      9.750810
  H      -1.801028     -8.927862      7.380842
  H      -3.437721     -9.482239      7.752157
  H      -4.784914     -7.777198      9.054576
  H      -5.303193     -7.398235      7.397423
  H      -4.191179     -5.471436      9.506986
  H      -5.777442     -5.459639      8.738753
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  H      -0.061045     -3.353403      9.879992
  H       1.383635     -2.866599      7.992410
  H       0.123571     -1.908271      7.186483
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  H       0.002124     -4.106407      6.065770
  H      -2.134362     -5.993904      8.868805
  H      -1.281012     -6.679166      7.502373
  N      -4.029004     -2.812714      5.127864
  N      -4.477767     -1.771683      5.841498
  H      -5.442719     -1.844784      6.198614
  H      -3.816592     -1.400884      6.530543
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.652883117014
  N      -3.177499     -3.486642      2.427545
  C      -2.951784     -4.453436      1.347186
  C      -2.284863     -5.709276      1.875003
  N      -3.063502     -6.242871      3.008138
  C      -4.252589     -7.013742      2.591837
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  N      -5.545994     -5.399147      3.866443
  Mo     -3.857582     -4.315648      4.157459
  N      -2.761074     -5.352119      5.563124
  C      -1.644901     -6.072961      4.969828
  C      -2.216692     -7.023847      3.937175
  H      -1.074375     -6.660350      5.704670
  H      -0.906166     -5.402303      4.482667
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  H      -1.436838     -7.571809      3.376561
  H      -6.221774     -7.376576      3.368582
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  H      -4.628481     -6.597154      1.647746
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  H      -2.325000     -4.051922      0.543150
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  H      -1.283647     -5.458504      2.254028
  H      -2.173279     -6.473479      1.081078
  C      -1.734188     -0.723487     -3.533992
  C      -2.129335     -0.594981     -2.064448
  C      -2.868241     -1.849982     -1.568685
  N      -3.336975     -1.858785     -0.187708
  C      -4.415590     -0.915656      0.082498
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  C      -6.971820     -4.987288      3.720867
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  N      -3.196126     -7.421988      7.708940
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  C      -1.808606     -3.852482      7.323910
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  H      -1.198418      0.167575     -3.891179
  H      -2.621702     -0.858582     -4.171730
  H      -1.078568     -1.593972     -3.693302
  H      -2.770248      0.290789     -1.927064
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  H      -3.746837     -2.021548     -2.215143
  H      -2.203608     -2.723924     -1.701503
  H      -4.071818      0.143846      0.012331
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  H      -4.265922     -1.282594      3.528301
  H      -1.948996     -2.115475      4.198854
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  H       0.543374     -0.770152      4.801808
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  H      -9.361614      0.886457      5.368500
  H     -10.062047      0.565294      3.768096
  H     -11.110602      0.623485      5.202325
  H     -10.029987     -1.434191      6.114585
  H     -10.688048     -1.772717      4.510100
  H      -7.751850     -1.092358      5.116956
  H      -8.429587     -1.359606      3.493897
  H      -9.363669     -3.509527      6.401380
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  H      -6.755409     -4.993332      6.453315
  H      -8.367719     -5.562450      6.876820
  H      -7.563688     -6.753870      4.859320
  H      -8.908513     -5.702607      4.408445
  H      -7.440887     -6.428813      2.188727
  H      -9.669019     -5.706989      2.195248
  H      -9.225789     -4.056522      2.650277
  H      -9.010874     -5.317981     -0.141334
  H      -9.805242     -3.788346      0.290666
  H      -7.623826     -2.772812      0.869083
  H      -7.284532     -3.598093     -0.659937
  H      -5.753976     -4.186259      1.538969
  H      -6.280049     -5.483750      0.467918
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  H      -7.002671     -2.915574      3.026764
  H      -2.507455    -11.075886      9.592023
  H      -1.400097    -10.465890     10.840895
  H      -0.862686    -10.575143      9.151402
  H      -3.068922     -8.689053     10.206236
  H      -1.431601     -8.187110      9.774886
  H      -1.793352     -8.930864      7.417987
  H      -3.422045     -9.484432      7.822695
  H      -4.750147     -7.765366      9.135035
  H      -5.293896     -7.416972      7.479729
  H      -4.171113     -5.450881      9.544635
  H      -5.762800     -5.458664      8.788586
  H      -4.823774     -4.939574      6.595064
  H      -4.296558     -3.721428      7.746953
  H      -2.150561     -3.085574      6.610150
  H      -2.222923     -3.998771      9.491849
  H      -2.653116     -2.443205      8.790973
  H      -0.505117     -1.701675      9.521767
  H      -0.011212     -3.367713      9.846136
  H       1.388587     -2.859384      7.930979
  H       0.106384     -1.901834      7.161339
  H       0.076874     -4.938055      7.584774
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  H      -2.102063     -5.985103      8.886621
  H      -1.273966     -6.682794      7.510797
  N      -4.028276     -2.820212      5.148878
  N      -4.484884     -1.780119      5.856278
  H      -5.445583     -1.879021      6.210529
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653090424340
  N      -3.167068     -3.482517      2.417990
  C      -2.939006     -4.444989      1.334245
  C      -2.286752     -5.708341      1.863315
  N      -3.076348     -6.240650      2.989352
  C      -4.268042     -7.001255      2.562808
  C      -5.330767     -6.824849      3.635455
  N      -5.557856     -5.390802      3.851183
  Mo     -3.861504     -4.316925      4.139983
  N      -2.764633     -5.352633      5.544883
  C      -1.657522     -6.087436      4.951892
  C      -2.239747     -7.031768      3.919084
  H      -1.094924     -6.681509      5.687029
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  H      -1.286869     -5.465109      2.250310
  H      -2.174348     -6.470903      1.067994
  C      -1.611245     -0.756309     -3.526829
  C      -2.043473     -0.614254     -2.069065
  C      -2.785605     -1.868899     -1.577482
  N      -3.282034     -1.868647     -0.206422
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  C      -3.872544     -1.082235      2.492084
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  C      -1.062058     -0.330689      3.379586
  C       0.414925     -0.460144      3.769874
  C       0.892302     -1.632637      2.906243
  C      -0.270360     -2.637007      2.990537
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  N      -3.193871     -7.412185      7.703852
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  C      -2.250471     -6.310291      7.814186
  H      -1.072795      0.134416     -3.880553
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  H      -0.946002     -1.623766     -3.660029
  H      -2.693638      0.268356     -1.957722
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  H      -2.113754     -2.740205     -1.688876
  H      -4.027871      0.132321     -0.036541
  H      -5.131545     -1.077346     -0.745930
  H      -5.745898     -0.423057      1.622494
  H      -5.422654     -2.157521      1.445532
  H      -3.463350     -0.057404      2.501097
  H      -4.286692     -1.274322      3.486427
  H      -1.979304     -2.092730      4.206693
  H      -1.135066      0.211036      2.422879
  H      -1.652129      0.234886      4.114413
  H       0.988822      0.465143      3.612636
  H       0.502131     -0.726748      4.837381
  H       1.025981     -1.288298      1.866872
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  H     -10.045549     -1.456534      6.168188
  H     -10.708347     -1.802356      4.567337
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  H      -7.454067     -6.418535      2.183464
  H      -9.696041     -5.736101      2.241562
  H      -9.272782     -4.077363      2.688374
  H      -9.087365     -5.339106     -0.104915
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  H      -3.044824     -8.658123     10.207925
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  H      -4.284029     -3.709200      7.732338
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  H      -2.637036     -2.419496      8.742604
  H      -0.486350     -1.705499      9.493521
  H      -0.019661     -3.376441      9.832031
  H       1.404915     -2.898576      7.927525
  H       0.143085     -1.928877      7.140569
  H       0.070769     -4.961505      7.580894
  H      -0.015898     -4.122313      6.017414
  H      -2.081628     -5.974502      8.861648
  H      -1.272931     -6.680078      7.478667
  N      -4.039622     -2.823492      5.139041
  N      -4.495303     -1.789222      5.850450
  H      -5.456078     -1.886293      6.204311
  H      -3.854915     -1.465097      6.578766
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653171994344
  N      -3.156051     -3.481353      2.428392
  C      -2.925144     -4.442486      1.344039
  C      -2.279527     -5.709476      1.872925
  N      -3.071494     -6.241218      2.998000
  C      -4.265754     -6.999852      2.571788
  C      -5.331219     -6.812171      3.640423
  N      -5.554462     -5.375043      3.845876
  Mo     -3.855598     -4.313355      4.147432
  N      -2.771308     -5.359942      5.555733
  C      -1.658660     -6.089208      4.964971
  C      -2.236346     -7.033238      3.928994
  H      -1.095651     -6.682093      5.700264
  H      -0.912312     -5.424213      4.481363
  H      -2.879535     -7.757119      4.446467
  H      -1.460874     -7.588806      3.369615
  H      -6.244514     -7.343735      3.332492
  H      -4.995353     -7.283288      4.583957
  H      -4.629911     -6.579433      1.624998
  H      -4.012382     -8.063823      2.406003
  H      -2.277349     -4.043989      0.554813
  H      -3.874853     -4.696291      0.837032
  H      -1.279070     -5.470310      2.261171
  H      -2.168807     -6.471003      1.076171
  C      -1.702257     -0.805018     -3.546369
  C      -2.121533     -0.650928     -2.085915
  C      -2.833228     -1.912837     -1.568667
  N      -3.313267     -1.903562     -0.191795
  C      -4.419250     -0.984744      0.050480
  C      -4.981780     -1.208664      1.449226
  C      -3.884738     -1.092333      2.502416
  C      -2.713336     -2.061116      2.232206
  C      -1.555405     -1.775635      3.236524
  C      -1.059749     -0.312503      3.361404
  C       0.410479     -0.440955      3.776755
  C       0.898497     -1.621574      2.930115
  C      -0.267692     -2.623303      3.003155
  C      -2.249510     -1.746922      0.793406
  C     -10.085628      0.351699      4.821100
  C      -9.860887     -1.137156      5.079764
  C      -8.496266     -1.597918      4.573115
  N      -8.279344     -3.036083      4.663537
  C      -8.246966     -3.507010      6.048973
  C      -7.728869     -4.953689      6.129834
  C      -7.858258     -5.653640      4.782480
  C      -6.978163     -4.953909      3.713535
  C      -7.519213     -5.310459      2.290463
  C      -8.986989     -4.872551      2.019771
  C      -9.018555     -4.456660      0.543277
  C      -7.659716     -3.777335      0.350689
  C      -6.695457     -4.684134      1.130509
  C      -7.060011     -3.430126      3.957048
  C      -1.620624    -10.352912      9.740090
  C      -2.147929     -8.941074      9.492869
  C      -2.602617     -8.747070      8.035718
  N      -3.168271     -7.453367      7.689616
  C      -4.509375     -7.210695      8.240273
  C      -4.697285     -5.740718      8.605890
  C      -4.214488     -4.836714      7.476019
  C      -2.743864     -5.101180      7.015741
  C      -1.862228     -3.859922      7.337170
  C      -1.992871     -3.261206      8.769513
  C      -0.589732     -2.717682      9.142773
  C       0.222617     -2.773294      7.838529
  C      -0.343674     -4.004778      7.127994
  C      -2.251679     -6.331803      7.818224
  H      -1.184900      0.090951     -3.918246
  H      -2.576506     -0.979163     -4.192963
  H      -1.021662     -1.661370     -3.674922
  H      -2.787583      0.220495     -1.979570
  H      -1.234627     -0.445163     -1.464870
  H      -3.701444     -2.120704     -2.218616
  H      -2.145812     -2.772478     -1.676501
  H      -4.104385      0.081774     -0.044734
  H      -5.189160     -1.165382     -0.717234
  H      -5.781714     -0.477910      1.649366
  H      -5.432221     -2.210329      1.496678
  H      -3.490300     -0.061937      2.489317
  H      -4.280843     -1.274939      3.505788
  H      -1.977150     -2.060712      4.211319
  H      -1.115677      0.212197      2.394044
  H      -1.659460      0.267325      4.077160
  H       0.989119      0.481705      3.620840
  H       0.479785     -0.698841      4.847997
  H       1.049062     -1.285517      1.890230
  H       1.852035     -2.045788      3.277373
  H      -0.117537     -3.309255      3.850923
  H      -0.333559     -3.253169      2.105998
  H      -1.399790     -2.376404      0.488672
  H      -1.862183     -0.706629      0.809073
  H      -9.318344      0.960815      5.323501
  H     -10.038630      0.580100      3.745164
  H     -11.067308      0.679303      5.191208
  H      -9.952321     -1.337239      6.158746
  H     -10.641319     -1.735080      4.581104
  H      -7.696603     -1.040121      5.122012
  H      -8.396753     -1.315722      3.511318
  H      -9.263235     -3.439111      6.464151
  H      -7.600509     -2.838288      6.670391
  H      -6.669467     -4.953693      6.419149
  H      -8.270806     -5.503560      6.913222
  H      -7.569719     -6.710945      4.867158
  H      -8.908470     -5.634093      4.457267
  H      -7.479615     -6.406880      2.197863
  H      -9.706575     -5.670818      2.250425
  H      -9.244353     -4.011708      2.655192
  H      -9.085361     -5.346190     -0.106325
  H      -9.872573     -3.806574      0.301147
  H      -7.686036     -2.771885      0.804494
  H      -7.370681     -3.649204     -0.702679
  H      -5.810928     -4.153135      1.508418
  H      -6.322600     -5.479297      0.466161
  H      -6.152877     -3.122094      4.511959
  H      -7.028347     -2.890475      3.001045
  H      -2.397817    -11.106369      9.537863
  H      -1.286325    -10.487722     10.778740
  H      -0.765931    -10.577130      9.082652
  H      -2.989964     -8.732707     10.173590
  H      -1.365009     -8.202202      9.729169
  H      -1.738653     -8.930761      7.370747
  H      -3.351910     -9.520172      7.787935
  H      -4.695988     -7.837552      9.133540
  H      -5.268075     -7.496889      7.485598
  H      -4.166211     -5.513596      9.544661
  H      -5.764482     -5.553021      8.802546
  H      -4.853952     -5.012716      6.600857
  H      -4.350132     -3.782835      7.752219
  H      -2.206830     -3.097369      6.619728
  H      -2.321085     -4.018377      9.496387
  H      -2.750842     -2.464607      8.790971
  H      -0.627110     -1.709219      9.578728
  H      -0.119698     -3.373359      9.892426
  H       1.308066     -2.822521      8.009021
  H       0.025309     -1.876656      7.226120
  H       0.036558     -4.917125      7.618143
  H      -0.062001     -4.054820      6.067721
  H      -2.094605     -6.004932      8.869163
  H      -1.264809     -6.674648      7.481292
  N      -4.029388     -2.825574      5.149996
  N      -4.494264     -1.793337      5.860789
  H      -5.447571     -1.904963      6.234417
  H      -3.846466     -1.441657      6.571249
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653314327713
  N      -3.169777     -3.476652      2.447757
  C      -2.936974     -4.431885      1.358635
  C      -2.288699     -5.699888      1.881404
  N      -3.075834     -6.237945      3.006427
  C      -4.269572     -6.998507      2.582962
  C      -5.331356     -6.815400      3.656133
  N      -5.559183     -5.378878      3.860150
  Mo     -3.861779     -4.316005      4.165250
  N      -2.766118     -5.364443      5.565753
  C      -1.654225     -6.087135      4.965559
  C      -2.234475     -7.030377      3.930812
  H      -1.083581     -6.679644      5.695013
  H      -0.913946     -5.417392      4.479056
  H      -2.873233     -7.757134      4.449787
  H      -1.460670     -7.582652      3.365920
  H      -6.243698     -7.351538      3.352993
  H      -4.988617     -7.283647      4.598606
  H      -4.637703     -6.576983      1.638220
  H      -4.014420     -8.061537      2.414272
  H      -2.287874     -4.028558      0.572582
  H      -3.885568     -4.684391      0.848930
  H      -1.287622     -5.460266      2.267986
  H      -2.178395     -6.457647      1.081082
  C      -1.756947     -0.769062     -3.521924
  C      -2.160441     -0.620425     -2.056452
  C      -2.876793     -1.879748     -1.539554
  N      -3.342152     -1.875779     -0.157667
  C      -4.437857     -0.949987      0.102911
  C      -4.988611     -1.181648      1.504826
  C      -3.881509     -1.082787      2.548916
  C      -2.719776     -2.057922      2.259529
  C      -1.550914     -1.791015      3.255723
  C      -1.046189     -0.332554      3.396777
  C       0.426342     -0.475424      3.799029
  C       0.901287     -1.646335      2.931663
  C      -0.270570     -2.642194      2.996481
  C      -2.267312     -1.736718      0.818323
  C     -10.086353      0.372041      4.702802
  C      -9.872743     -1.115299      4.977909
  C      -8.503555     -1.586484      4.494111
  N      -8.292815     -3.023777      4.607139
  C      -8.284065     -3.474264      5.999162
  C      -7.769085     -4.919678      6.111417
  C      -7.876264     -5.642626      4.774441
  C      -6.982065     -4.959284      3.706637
  C      -7.511210     -5.334539      2.284156
  C      -8.984980     -4.921012      2.008926
  C      -9.020980     -4.515179      0.529893
  C      -7.673098     -3.814706      0.335731
  C      -6.695365     -4.701781      1.121549
  C      -7.065792     -3.431409      3.922221
  C      -1.618953    -10.360959      9.748000
  C      -2.134935     -8.944520      9.503343
  C      -2.600010     -8.747908      8.049755
  N      -3.159219     -7.450200      7.707833
  C      -4.493519     -7.197648      8.269414
  C      -4.667876     -5.724810      8.631460
  C      -4.187315     -4.827211      7.495350
  C      -2.722848     -5.102977      7.025256
  C      -1.827801     -3.868323      7.336893
  C      -1.933061     -3.272032      8.772527
  C      -0.519396     -2.744622      9.128489
  C       0.272842     -2.799945      7.812027
  C      -0.313538     -4.023847      7.104791
  C      -2.234196     -6.334860      7.827421
  H      -1.235505      0.124714     -3.893392
  H      -2.638917     -0.931631     -4.161000
  H      -1.085057     -1.630398     -3.662433
  H      -2.818445      0.255563     -1.938300
  H      -1.265642     -0.425211     -1.443306
  H      -3.753530     -2.076517     -2.181472
  H      -2.197538     -2.744198     -1.660308
  H      -4.115178      0.114741      0.013692
  H      -5.216785     -1.117886     -0.658588
  H      -5.781832     -0.447362      1.718434
  H      -5.444944     -2.180766      1.548593
  H      -3.478677     -0.055502      2.541706
  H      -4.270160     -1.271680      3.554158
  H      -1.963739     -2.087887      4.230856
  H      -1.106020      0.205892      2.437245
  H      -1.636966      0.240687      4.125139
  H       1.009261      0.446020      3.652020
  H       0.502034     -0.749025      4.865944
  H       1.047314     -1.295403      1.896042
  H       1.854429     -2.081599      3.266117
  H      -0.118244     -3.345381      3.829541
  H      -0.348005     -3.254113      2.087823
  H      -1.426118     -2.370979      0.499464
  H      -1.870455     -0.700236      0.838475
  H      -9.322537      0.981563      5.210041
  H     -10.023909      0.590519      3.625593
  H     -11.071077      0.708035      5.057016
  H      -9.979986     -1.305103      6.057355
  H     -10.649006     -1.713902      4.473522
  H      -7.708621     -1.023968      5.044769
  H      -8.390615     -1.319478      3.429742
  H      -9.307050     -3.398397      6.396328
  H      -7.647734     -2.796747      6.621719
  H      -6.715049     -4.914620      6.417124
  H      -8.323454     -5.456053      6.895421
  H      -7.586101     -6.697576      4.880976
  H      -8.921583     -5.631973      4.432891
  H      -7.454766     -6.430789      2.198370
  H      -9.692753     -5.728333      2.244445
  H      -9.256274     -4.059718      2.637986
  H      -9.072276     -5.409673     -0.114314
  H      -9.885059     -3.880568      0.282384
  H      -7.716323     -2.807472      0.784268
  H      -7.385221     -3.687481     -0.717946
  H      -5.820272     -4.154673      1.497862
  H      -6.308479     -5.494602      0.462559
  H      -6.163371     -3.112236      4.478262
  H      -7.026336     -2.910637      2.955953
  H      -2.405146    -11.107217      9.554036
  H      -1.276428    -10.497496     10.783743
  H      -0.772580    -10.594231      9.083018
  H      -2.969284     -8.727185     10.190654
  H      -1.343137     -8.212753      9.732095
  H      -1.742917     -8.938032      7.377773
  H      -3.356897     -9.515706      7.808506
  H      -4.676424     -7.820164      9.166578
  H      -5.259992     -7.482044      7.522138
  H      -4.127626     -5.498783      9.565187
  H      -5.732103     -5.528667      8.835972
  H      -4.832947     -5.002155      6.625033
  H      -4.313973     -3.771452      7.768749
  H      -2.177132     -3.101566      6.626567
  H      -2.260275     -4.026969      9.502136
  H      -2.681809     -2.467118      8.805511
  H      -0.540331     -1.738710      9.571401
  H      -0.044813     -3.409831      9.866848
  H       1.360354     -2.858083      7.965870
  H       0.072915     -1.898918      7.206901
  H       0.067232     -4.941125      7.585099
  H      -0.048361     -4.071308      6.040110
  H      -2.066543     -6.007026      8.876319
  H      -1.252414     -6.685330      7.483902
  N      -4.040849     -2.833621      5.174963
  N      -4.513629     -1.806832      5.889056
  H      -5.470064     -1.919713      6.255077
  H      -3.869713     -1.450866      6.601314
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653261305819
  N      -3.160598     -3.478302      2.445580
  C      -2.921232     -4.430688      1.355596
  C      -2.285742     -5.703071      1.882378
  N      -3.086046     -6.239287      2.998526
  C      -4.281337     -6.988625      2.561993
  C      -5.347917     -6.806891      3.629869
  N      -5.569003     -5.370379      3.844021
  Mo     -3.866539     -4.317963      4.158093
  N      -2.769088     -5.366108      5.557979
  C      -1.667488     -6.105527      4.959535
  C      -2.258189     -7.042106      3.925739
  H      -1.106997     -6.706034      5.690494
  H      -0.916459     -5.446893      4.474197
  H      -2.908376     -7.759012      4.444446
  H      -1.491216     -7.606167      3.362983
  H      -6.262140     -7.334541      3.316972
  H      -5.014746     -7.285532      4.570528
  H      -4.640326     -6.557619      1.617881
  H      -4.031979     -8.052035      2.387023
  H      -2.257355     -4.029638      0.580240
  H      -3.864483     -4.674830      0.831530
  H      -1.287489     -5.468266      2.279204
  H      -2.170858     -6.459863      1.081781
  C      -1.708682     -0.790432     -3.524127
  C      -2.130609     -0.631802     -2.064889
  C      -2.843637     -1.891717     -1.545321
  N      -3.320251     -1.882279     -0.167366
  C      -4.419794     -0.958131      0.080945
  C      -4.982146     -1.187761      1.478264
  C      -3.886053     -1.085197      2.533274
  C      -2.718130     -2.057196      2.256594
  C      -1.557802     -1.783838      3.260442
  C      -1.054448     -0.324692      3.397796
  C       0.414871     -0.465370      3.812591
  C       0.896925     -1.640872      2.955322
  C      -0.275882     -2.636103      3.012863
  C      -2.254259     -1.739182      0.817887
  C     -10.157649      0.331365      4.811097
  C      -9.918194     -1.159142      5.047980
  C      -8.551650     -1.605104      4.532012
  N      -8.324405     -3.041789      4.624091
  C      -8.300316     -3.508415      6.010877
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  C      -7.881427     -5.655677      4.759567
  C      -6.995809     -4.955040      3.696194
  C      -7.525224     -5.321183      2.271677
  C      -8.982506     -4.860144      1.986680
  C      -8.996107     -4.458360      0.506192
  C      -7.624202     -3.803693      0.317974
  C      -6.681257     -4.720866      1.111665
  C      -7.100084     -3.428854      3.920827
  C      -1.634929    -10.341521      9.774267
  C      -2.137020     -8.921880      9.519770
  C      -2.609535     -8.733436      8.067415
  N      -3.163203     -7.434736      7.718871
  C      -4.493137     -7.169577      8.286215
  C      -4.658118     -5.692468      8.635440
  C      -4.176828     -4.807889      7.489455
  C      -2.716332     -5.095860      7.015675
  C      -1.809844     -3.865203      7.313133
  C      -1.908910     -3.249137      8.741133
  C      -0.488354     -2.737940      9.092905
  C       0.302876     -2.814638      7.776940
  C      -0.297394     -4.038853      7.082021
  C      -2.229663     -6.324735      7.821011
  H      -1.188987      0.103701     -3.897436
  H      -2.581605     -0.964841     -4.172583
  H      -1.029034     -1.648174     -3.649069
  H      -2.796224      0.240434     -1.962274
  H      -1.244270     -0.424102     -1.443374
  H      -3.713863     -2.098283     -2.193164
  H      -2.158295     -2.752959     -1.654945
  H      -4.098869      0.107212     -0.008805
  H      -5.192226     -1.129935     -0.686404
  H      -5.779648     -0.455368      1.682805
  H      -5.435841     -2.188018      1.520475
  H      -3.485540     -0.056756      2.529920
  H      -4.285064     -1.274805      3.534340
  H      -1.977223     -2.076434      4.234152
  H      -1.106595      0.208698      2.434952
  H      -1.651118      0.252536      4.118288
  H       0.999146      0.455255      3.665297
  H       0.481840     -0.732977      4.881670
  H       1.052273     -1.294778      1.919322
  H       1.847029     -2.074759      3.300221
  H      -0.131273     -3.339981      3.846489
  H      -0.347428     -3.248003      2.103565
  H      -1.408870     -2.372090      0.507002
  H      -1.859116     -0.701896      0.838824
  H      -9.395327      0.942547      5.318201
  H     -10.117952      0.574945      3.738126
  H     -11.141133      0.644303      5.189407
  H     -10.005713     -1.374970      6.124495
  H     -10.695364     -1.756122      4.542807
  H      -7.752997     -1.039526      5.074246
  H      -8.462730     -1.323811      3.468886
  H      -9.321502     -3.448951      6.416132
  H      -7.668214     -2.831088      6.638011
  H      -6.711886     -4.936398      6.399582
  H      -8.310616     -5.499001      6.887338
  H      -7.584899     -6.710504      4.849573
  H      -8.928821     -5.646395      4.423865
  H      -7.505783     -6.419247      2.191078
  H      -9.719081     -5.641466      2.221799
  H      -9.227176     -3.986854      2.610396
  H      -9.074020     -5.352498     -0.136027
  H      -9.836946     -3.795788      0.251580
  H      -7.636005     -2.794175      0.763596
  H      -7.326743     -3.689532     -0.734474
  H      -5.790397     -4.203248      1.492248
  H      -6.316108     -5.528210      0.458040
  H      -6.193747     -3.094431      4.460237
  H      -7.088401     -2.905973      2.954973
  H      -2.430763    -11.080972      9.593480
  H      -1.285872    -10.472242     10.808664
  H      -0.796347    -10.590599      9.105046
  H      -2.964509     -8.688756     10.210246
  H      -1.335809     -8.196722      9.736824
  H      -1.757711     -8.933828      7.391687
  H      -3.372447     -9.498634      7.836737
  H      -4.673618     -7.783008      9.190099
  H      -5.265587     -7.457383      7.546454
  H      -4.113494     -5.461209      9.565229
  H      -5.720710     -5.488307      8.841448
  H      -4.826632     -4.986967      6.623270
  H      -4.296731     -3.748640      7.752595
  H      -2.151145     -3.103638      6.593711
  H      -2.249219     -3.988845      9.480228
  H      -2.645604     -2.432715      8.761388
  H      -0.495370     -1.728470      9.528306
  H      -0.022566     -3.403861      9.836390
  H       1.389828     -2.883104      7.931101
  H       0.112818     -1.917117      7.163228
  H       0.074879     -4.955179      7.570730
  H      -0.034112     -4.099958      6.017432
  H      -2.044613     -5.992309      8.864802
  H      -1.254868     -6.684173      7.466064
  N      -4.040066     -2.841571      5.177601
  N      -4.507708     -1.823279      5.902395
  H      -5.472281     -1.931396      6.245222
  H      -3.878144     -1.509839      6.646049
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653411860379
  N      -3.153512     -3.485282      2.448501
  C      -2.913333     -4.439628      1.360490
  C      -2.278676     -5.711980      1.889982
  N      -3.077885     -6.246493      3.007299
  C      -4.271623     -7.000537      2.574731
  C      -5.339622     -6.813810      3.640810
  N      -5.562235     -5.376293      3.844421
  Mo     -3.861530     -4.322794      4.160211
  N      -2.765265     -5.366171      5.565234
  C      -1.660952     -6.103258      4.969977
  C      -2.247891     -7.043680      3.936891
  H      -1.100190     -6.701302      5.702730
  H      -0.910912     -5.443544      4.484725
  H      -2.896057     -7.761601      4.456569
  H      -1.478377     -7.606418      3.376367
  H      -6.252539     -7.345425      3.331544
  H      -5.005502     -7.284973      4.584889
  H      -4.630216     -6.576620      1.627527
  H      -4.020560     -8.064697      2.407107
  H      -2.248137     -4.041616      0.585378
  H      -3.856178     -4.683990      0.835967
  H      -1.280449     -5.476356      2.286064
  H      -2.163904     -6.470010      1.090593
  C      -1.744023     -0.758958     -3.518774
  C      -2.162057     -0.610662     -2.057399
  C      -2.860567     -1.879755     -1.540706
  N      -3.332842     -1.880307     -0.161493
  C      -4.440656     -0.968116      0.093731
  C      -4.995871     -1.207955      1.492178
  C      -3.897401     -1.098790      2.543552
  C      -2.722695     -2.060416      2.259506
  C      -1.563647     -1.779636      3.261753
  C      -1.073187     -0.316811      3.402220
  C       0.395663     -0.446641      3.821266
  C       0.890001     -1.614463      2.960700
  C      -0.274595     -2.619597      3.010166
  C      -2.265664     -1.730504      0.821190
  C     -10.099874      0.361828      4.739429
  C      -9.874677     -1.124336      5.011925
  C      -8.511669     -1.590865      4.506543
  N      -8.297601     -3.028192      4.612364
  C      -8.275633     -3.483501      6.002445
  C      -7.752025     -4.925955      6.106568
  C      -7.872233     -5.645930      4.769376
  C      -6.987172     -4.958567      3.696930
  C      -7.523028     -5.333214      2.276921
  C      -8.985460     -4.885448      1.998782
  C      -9.012499     -4.499563      0.514430
  C      -7.648658     -3.833144      0.309827
  C      -6.691171     -4.729681      1.109951
  C      -7.078502     -3.430530      3.911124
  C      -1.648976    -10.354708      9.763780
  C      -2.149442     -8.933833      9.513489
  C      -2.616583     -8.739211      8.060236
  N      -3.168561     -7.439085      7.715371
  C      -4.500109     -7.176549      8.279037
  C      -4.665784     -5.700777      8.633524
  C      -4.180346     -4.811092      7.493189
  C      -2.718643     -5.099035      7.023217
  C      -1.811564     -3.870532      7.326342
  C      -1.896484     -3.273097      8.763021
  C      -0.472912     -2.765448      9.106653
  C       0.304264     -2.823224      7.781539
  C      -0.301580     -4.039058      7.077036
  C      -2.236017     -6.329561      7.827386
  H      -1.234702      0.141803     -3.889934
  H      -2.617474     -0.939201     -4.164608
  H      -1.056471     -1.609242     -3.649659
  H      -2.835842      0.254351     -1.948659
  H      -1.275503     -0.397021     -1.438477
  H      -3.730734     -2.092572     -2.186379
  H      -2.166979     -2.733496     -1.655776
  H      -4.130650      0.100514      0.006515
  H      -5.214220     -1.145046     -0.671156
  H      -5.799714     -0.484261      1.701935
  H      -5.438810     -2.212747      1.533560
  H      -3.505310     -0.067217      2.542165
  H      -4.292111     -1.294816      3.545234
  H      -1.978780     -2.079200      4.235271
  H      -1.126604      0.217034      2.439789
  H      -1.676557      0.254510      4.121604
  H       0.972614      0.479260      3.679488
  H       0.461160     -0.718160      4.889345
  H       1.045508     -1.262741      1.926792
  H       1.842427     -2.041917      3.306719
  H      -0.125482     -3.328115      3.838990
  H      -0.339629     -3.225338      2.096418
  H      -1.414157     -2.351977      0.505163
  H      -1.882122     -0.688979      0.846185
  H      -9.329307      0.976381      5.229704
  H     -10.060706      0.578974      3.660957
  H     -11.078706      0.693861      5.113003
  H      -9.964253     -1.314158      6.092947
  H     -10.656199     -1.726254      4.519849
  H      -7.709391     -1.028256      5.046119
  H      -8.415441     -1.320239      3.441384
  H      -9.296055     -3.414251      6.407557
  H      -7.639354     -2.805055      6.623977
  H      -6.693837     -4.916001      6.397807
  H      -8.293422     -5.465787      6.897078
  H      -7.579220     -6.700811      4.869583
  H      -8.920479     -5.635838      4.437117
  H      -7.495264     -6.430874      2.198793
  H      -9.714628     -5.669433      2.247104
  H      -9.231790     -4.007411      2.614967
  H      -9.085304     -5.401248     -0.117395
  H      -9.861525     -3.848401      0.258280
  H      -7.668963     -2.818041      0.741690
  H      -7.359421     -3.731089     -0.746363
  H      -5.807726     -4.195591      1.485252
  H      -6.314804     -5.536562      0.462310
  H      -6.168819     -3.100951      4.448233
  H      -7.063177     -2.914035      2.942013
  H      -2.444513    -11.092770      9.577262
  H      -1.303565    -10.489707     10.798669
  H      -0.808416    -10.601280      9.096420
  H      -2.979266     -8.703294     10.201809
  H      -1.348692     -8.210139      9.736370
  H      -1.762590     -8.937037      7.386743
  H      -3.379108     -9.502842      7.823818
  H      -4.683580     -7.793206      9.180026
  H      -5.269879     -7.461690      7.535623
  H      -4.124122     -5.473658      9.565957
  H      -5.728845     -5.497199      8.836784
  H      -4.827598     -4.984456      6.623733
  H      -4.299315     -3.753397      7.762362
  H      -2.161320     -3.100703      6.620008
  H      -2.228711     -4.022522      9.495834
  H      -2.633203     -2.457468      8.801578
  H      -0.476184     -1.762221      9.555957
  H       0.001210     -3.441127      9.835713
  H       1.392717     -2.892215      7.923224
  H       0.106520     -1.918059      7.181868
  H       0.077142     -4.961067      7.549490
  H      -0.049600     -4.085472      6.009068
  H      -2.057245     -6.001032      8.873423
  H      -1.259149     -6.687267      7.476428
  N      -4.045409     -2.838923      5.173957
  N      -4.522580     -1.818368      5.889986
  H      -5.476763     -1.935892      6.258755
  H      -3.878392     -1.452852      6.596167
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653370141939
  N      -3.178604     -3.477921      2.456281
  C      -2.944580     -4.430844      1.365736
  C      -2.304248     -5.703245      1.888387
  N      -3.093213     -6.241252      3.011869
  C      -4.289107     -6.997786      2.586897
  C      -5.352441     -6.807778      3.657383
  N      -5.573745     -5.368979      3.857301
  Mo     -3.873132     -4.318196      4.171633
  N      -2.769832     -5.364955      5.570062
  C      -1.664344     -6.094928      4.966914
  C      -2.253437     -7.036110      3.935235
  H      -1.096149     -6.692209      5.694320
  H      -0.920093     -5.430896      4.478669
  H      -2.895195     -7.757761      4.457660
  H      -1.484794     -7.594518      3.369021
  H      -6.266899     -7.340550      3.354804
  H      -5.013505     -7.275897      4.601319
  H      -4.651923     -6.577522      1.639746
  H      -4.037988     -8.062423      2.421792
  H      -2.284180     -4.030419      0.586969
  H      -3.890518     -4.674948      0.846640
  H      -1.303020     -5.466851      2.276474
  H      -2.195145     -6.459762      1.086697
  C      -1.769825     -0.802374     -3.523916
  C      -2.177160     -0.640628     -2.060817
  C      -2.884979     -1.899284     -1.531569
  N      -3.350240     -1.885392     -0.150041
  C      -4.447860     -0.960444      0.104211
  C      -4.998677     -1.184194      1.507245
  C      -3.893241     -1.081898      2.552684
  C      -2.730959     -2.058277      2.267378
  C      -1.564309     -1.790498      3.264213
  C      -1.053194     -0.334470      3.399395
  C       0.409965     -0.486122      3.830893
  C       0.893326     -1.661370      2.973855
  C      -0.287021     -2.649064      3.012792
  C      -2.276890     -1.738966      0.826338
  C     -10.036411      0.425733      4.683140
  C      -9.834006     -1.059239      4.977956
  C      -8.477350     -1.550383      4.479628
  N      -8.281892     -2.989235      4.596749
  C      -8.266760     -3.434523      5.989851
  C      -7.763342     -4.883336      6.104141
  C      -7.890326     -5.612496      4.772108
  C      -6.994444     -4.943192      3.697677
  C      -7.521485     -5.327499      2.277163
  C      -8.989560     -4.903732      1.990243
  C      -9.015871     -4.530046      0.502655
  C      -7.663356     -3.839643      0.300796
  C      -6.693572     -4.710660      1.114309
  C      -7.068747     -3.412039      3.897806
  C      -1.531609    -10.369061      9.714022
  C      -2.067350     -8.958087      9.480673
  C      -2.541699     -8.758349      8.030473
  N      -3.123444     -7.467280      7.700762
  C      -4.460266     -7.241616      8.267886
  C      -4.659164     -5.773246      8.637200
  C      -4.194819     -4.859277      7.506902
  C      -2.727659     -5.111182      7.032032
  C      -1.852433     -3.863234      7.347646
  C      -1.974176     -3.267545      8.782666
  C      -0.567405     -2.731150      9.150850
  C       0.232118     -2.769285      7.838422
  C      -0.335088     -3.996978      7.122119
  C      -2.217342     -6.337528      7.826207
  H      -1.253922      0.090963     -3.904196
  H      -2.649168     -0.978074     -4.163223
  H      -1.091492     -1.660390     -3.653655
  H      -2.841612      0.231864     -1.953327
  H      -1.284509     -0.431862     -1.448790
  H      -3.760621     -2.108365     -2.171269
  H      -2.200275     -2.760574     -1.644151
  H      -4.127663      0.104428      0.007519
  H      -5.227050     -1.135149     -0.655603
  H      -5.792443     -0.449102      1.716128
  H      -5.454218     -2.183353      1.557729
  H      -3.488818     -0.055120      2.544433
  H      -4.285081     -1.268079      3.557168
  H      -1.980663     -2.080053      4.240178
  H      -1.090371      0.194037      2.433074
  H      -1.653392      0.250555      4.110477
  H       1.002259      0.430948      3.694288
  H       0.462213     -0.758893      4.899370
  H       1.062355     -1.311460      1.941331
  H       1.836552     -2.103377      3.327056
  H      -0.152769     -3.365204      3.837704
  H      -0.356916     -3.248317      2.094969
  H      -1.432550     -2.369911      0.509441
  H      -1.883823     -0.700689      0.844891
  H      -9.255666      1.034811      5.164810
  H      -9.993547      0.626230      3.601475
  H     -11.009903      0.778889      5.051680
  H      -9.926681     -1.231965      6.061673
  H     -10.623792     -1.657055      4.493879
  H      -7.668107     -0.994868      5.016212
  H      -8.374696     -1.289146      3.412601
  H      -9.286094     -3.347106      6.394395
  H      -7.620940     -2.760835      6.607053
  H      -6.705256     -4.884532      6.396888
  H      -8.312447     -5.410096      6.898286
  H      -7.610111     -6.670001      4.881519
  H      -8.937675     -5.592122      4.436977
  H      -7.475137     -6.424876      2.198870
  H      -9.707853     -5.696751      2.241965
  H      -9.252255     -4.025092      2.598721
  H      -9.067804     -5.437938     -0.122521
  H      -9.875599     -3.896993      0.236502
  H      -7.705977     -2.821490      0.723628
  H      -7.369022     -3.740728     -0.754233
  H      -5.826529     -4.154090      1.495497
  H      -6.292089     -5.511515      0.474150
  H      -6.154614     -3.088712      4.431665
  H      -7.047922     -2.903866      2.924290
  H      -2.309120    -11.124409      9.520031
  H      -1.181295    -10.507475     10.746941
  H      -0.686132    -10.587350      9.042747
  H      -2.901536     -8.755999     10.172863
  H      -1.284392     -8.217222      9.710771
  H      -1.684759     -8.929829      7.353313
  H      -3.287517     -9.536332      7.787167
  H      -4.628706     -7.870743      9.163385
  H      -5.223962     -7.538317      7.522722
  H      -4.121947     -5.543790      9.571765
  H      -5.726491     -5.596081      8.843326
  H      -4.840282     -5.034695      6.636528
  H      -4.334878     -3.807775      7.790252
  H      -2.209131     -3.101722      6.635166
  H      -2.304158     -4.023319      9.510098
  H      -2.727702     -2.466681      8.808189
  H      -0.598942     -1.729394      9.602604
  H      -0.091071     -3.398969      9.885890
  H       1.319523     -2.814505      7.997544
  H       0.024136     -1.867543      7.237097
  H       0.057160     -4.911474      7.598550
  H      -0.065121     -4.034790      6.058308
  H      -2.049686     -6.015384      8.876171
  H      -1.231077     -6.668528      7.475455
  N      -4.053656     -2.841206      5.187547
  N      -4.539885     -1.827319      5.910464
  H      -5.485219     -1.976760      6.292718
  H      -3.900255     -1.487425      6.634161
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653494162299
  N      -3.157880     -3.481787      2.462139
  C      -2.917213     -4.431799      1.370451
  C      -2.285168     -5.707367      1.895240
  N      -3.084621     -6.245921      3.010771
  C      -4.280248     -6.996691      2.576480
  C      -5.348461     -6.806617      3.642117
  N      -5.567542     -5.367796      3.844394
  Mo     -3.864685     -4.323902      4.170644
  N      -2.768148     -5.374199      5.572236
  C      -1.665222     -6.110370      4.972342
  C      -2.254975     -7.047089      3.937457
  H      -1.103498     -6.711889      5.701319
  H      -0.914958     -5.450168      4.487999
  H      -2.903921     -7.764919      4.456337
  H      -1.487156     -7.610087      3.374650
  H      -6.262767     -7.336496      3.333994
  H      -5.015017     -7.277662      4.586477
  H      -4.636267     -6.572178      1.628652
  H      -4.031945     -8.061644      2.409351
  H      -2.247641     -4.031622      0.599440
  H      -3.858907     -4.671156      0.841703
  H      -1.286586     -5.474270      2.292109
  H      -2.171282     -6.461885      1.092371
  C      -1.793716     -0.780842     -3.518107
  C      -2.201119     -0.624504     -2.054442
  C      -2.889551     -1.893182     -1.523678
  N      -3.351631     -1.886366     -0.141113
  C      -4.460508     -0.976237      0.116932
  C      -5.005461     -1.210047      1.520478
  C      -3.899739     -1.095299      2.564181
  C      -2.726333     -2.057018      2.274996
  C      -1.561833     -1.779149      3.271764
  C      -1.064717     -0.318867      3.411022
  C       0.398277     -0.458359      3.846953
  C       0.895397     -1.626706      2.988355
  C      -0.276525     -2.624819      3.017867
  C      -2.278576     -1.728518      0.833734
  C     -10.057152      0.414719      4.676282
  C      -9.840153     -1.068396      4.971760
  C      -8.484456     -1.552595      4.462909
  N      -8.280899     -2.990353      4.584714
  C      -8.255658     -3.429965      5.979591
  C      -7.745677     -4.876133      6.097361
  C      -7.879249     -5.609874      4.768841
  C      -6.989675     -4.943308      3.687654
  C      -7.524736     -5.333216      2.271826
  C      -8.987969     -4.891885      1.988447
  C      -9.016141     -4.528297      0.498485
  C      -7.655014     -3.858423      0.285003
  C      -6.693534     -4.736880      1.100348
  C      -7.071044     -3.410950      3.878211
  C      -1.576749    -10.369718      9.739191
  C      -2.096645     -8.953923      9.499493
  C      -2.572249     -8.756427      8.049341
  N      -3.141547     -7.461017      7.714884
  C      -4.474612     -7.219066      8.284137
  C      -4.658590     -5.746632      8.644093
  C      -4.186751     -4.845253      7.507060
  C      -2.722383     -5.113300      7.032460
  C      -1.833402     -3.872756      7.339511
  C      -1.927676     -3.281654      8.778507
  C      -0.509968     -2.761905      9.127794
  C       0.267924     -2.798621      7.802457
  C      -0.321029     -4.017451      7.088657
  C      -2.223469     -6.340017      7.832533
  H      -1.291279      0.119712     -3.899335
  H      -2.671341     -0.969344     -4.156075
  H      -1.103286     -1.629011     -3.648545
  H      -2.878141      0.238149     -1.946286
  H      -1.310612     -0.402325     -1.444007
  H      -3.763678     -2.114713     -2.161256
  H      -2.192920     -2.744588     -1.638135
  H      -4.154430      0.092888      0.021637
  H      -5.239055     -1.159717     -0.641460
  H      -5.809071     -0.486608      1.732398
  H      -5.446533     -2.215700      1.570068
  H      -3.507802     -0.063700      2.557036
  H      -4.287859     -1.288406      3.569002
  H      -1.974356     -2.075195      4.247482
  H      -1.103529      0.211087      2.445592
  H      -1.672317      0.259298      4.121409
  H       0.982677      0.464381      3.714732
  H       0.449132     -0.733461      4.914937
  H       1.066203     -1.271759      1.957886
  H       1.840716     -2.061846      3.344397
  H      -0.138566     -3.346210      3.837500
  H      -0.339078     -3.217406      2.095250
  H      -1.426618     -2.347437      0.513671
  H      -1.899126     -0.685276      0.854105
  H      -9.278020      1.031997      5.149605
  H     -10.025627      0.613255      3.593901
  H     -11.030463      0.760246      5.052408
  H      -9.922377     -1.239744      6.056525
  H     -10.629946     -1.672671      4.495795
  H      -7.673573     -0.990071      4.989346
  H      -8.393550     -1.295620      3.393769
  H      -9.273127     -3.345500      6.389553
  H      -7.609677     -2.751082      6.591061
  H      -6.685506     -4.872794      6.382551
  H      -8.287742     -5.401515      6.897187
  H      -7.596585     -6.666643      4.879570
  H      -8.928422     -5.592073      4.439270
  H      -7.494228     -6.431623      2.202293
  H      -9.715967     -5.672944      2.249400
  H      -9.235760     -4.005044      2.591518
  H      -9.084105     -5.439703     -0.119967
  H      -9.868039     -3.884933      0.231966
  H      -7.681032     -2.836570      0.700209
  H      -7.364977     -3.772069     -0.772280
  H      -5.817153     -4.189805      1.473564
  H      -6.306038     -5.547949      0.464614
  H      -6.153576     -3.076418      4.399107
  H      -7.065087     -2.910546      2.900460
  H      -2.363645    -11.116941      9.551857
  H      -1.224826    -10.506379     10.771774
  H      -0.736061    -10.601518      9.066503
  H      -2.926751     -8.738268     10.192435
  H      -1.304545     -8.221029      9.723662
  H      -1.718725     -8.939754      7.371029
  H      -3.326611     -9.527834      7.811549
  H      -4.646493     -7.840556      9.184312
  H      -5.243228     -7.512960      7.542784
  H      -4.117638     -5.516243      9.576251
  H      -5.723788     -5.557447      8.850456
  H      -4.834234     -5.021340      6.638461
  H      -4.317352     -3.790527      7.782962
  H      -2.195387     -3.105759      6.635925
  H      -2.255478     -4.036346      9.508037
  H      -2.671732     -2.472550      8.817837
  H      -0.524148     -1.763269      9.587243
  H      -0.028579     -3.439875      9.850158
  H       1.357338     -2.853732      7.943663
  H       0.057778     -1.891613      7.209744
  H       0.071831     -4.937735      7.553177
  H      -0.069187     -4.051375      6.020152
  H      -2.049948     -6.013956      8.880380
  H      -1.241411     -6.682836      7.481269
  N      -4.047509     -2.849065      5.193744
  N      -4.536434     -1.838595      5.918660
  H      -5.494385     -1.967607      6.275289
  H      -3.903176     -1.490069      6.643949
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653509784031
  N      -3.158109     -3.485074      2.460639
  C      -2.914704     -4.435470      1.370116
  C      -2.285704     -5.711219      1.898603
  N      -3.088256     -6.248446      3.012270
  C      -4.282539     -6.999616      2.575659
  C      -5.353717     -6.808479      3.638060
  N      -5.572304     -5.369224      3.837876
  Mo     -3.869696     -4.326366      4.167601
  N      -2.766635     -5.367607      5.571591
  C      -1.667653     -6.110645      4.973707
  C      -2.260702     -7.048260      3.941484
  H      -1.109775     -6.713825      5.704408
  H      -0.913466     -5.455373      4.488748
  H      -2.911773     -7.762319      4.462891
  H      -1.494644     -7.615520      3.380497
  H      -6.267411     -7.338110      3.327957
  H      -5.023337     -7.279112      4.583727
  H      -4.635537     -6.576289      1.626197
  H      -4.033805     -8.064747      2.410527
  H      -2.240402     -4.037311      0.602119
  H      -3.854365     -4.673485      0.837007
  H      -1.288443     -5.477372      2.298292
  H      -2.169356     -6.466697      1.097017
  C      -1.769532     -0.781533     -3.517511
  C      -2.186018     -0.622872     -2.056675
  C      -2.874587     -1.891897     -1.527329
  N      -3.342858     -1.884480     -0.147004
  C      -4.450929     -0.972493      0.106754
  C      -5.003889     -1.209343      1.506390
  C      -3.905392     -1.098065      2.557246
  C      -2.729967     -2.059074      2.273057
  C      -1.570440     -1.779610      3.274265
  C      -1.075408     -0.319221      3.416454
  C       0.383385     -0.458595      3.865851
  C       0.889060     -1.625787      3.010674
  C      -0.283470     -2.623691      3.024073
  C      -2.274646     -1.730718      0.833709
  C     -10.061016      0.409431      4.694886
  C      -9.846700     -1.074527      4.986867
  C      -8.494502     -1.559543      4.470418
  N      -8.292574     -2.997675      4.586648
  C      -8.269533     -3.441259      5.980007
  C      -7.752503     -4.884686      6.095652
  C      -7.882572     -5.618010      4.766573
  C      -6.996489     -4.946672      3.685278
  C      -7.537666     -5.333663      2.270853
  C      -8.995018     -4.872370      1.990763
  C      -9.022805     -4.512258      0.500165
  C      -7.652756     -3.863277      0.279552
  C      -6.701369     -4.753237      1.094708
  C      -7.082487     -3.414717      3.878777
  C      -1.575524    -10.360739      9.740507
  C      -2.093550     -8.944629      9.498967
  C      -2.566567     -8.747597      8.047899
  N      -3.136317     -7.452614      7.712293
  C      -4.470310     -7.210837      8.279613
  C      -4.655125     -5.738606      8.641514
  C      -4.181416     -4.833786      7.507560
  C      -2.718242     -5.104680      7.031266
  C      -1.823314     -3.867393      7.334236
  C      -1.910278     -3.272749      8.772396
  C      -0.487092     -2.767173      9.119501
  C       0.287151     -2.808154      7.792292
  C      -0.312873     -4.021673      7.078707
  C      -2.218756     -6.331247      7.829983
  H      -1.267105      0.119367     -3.897814
  H      -2.642773     -0.973687     -4.160315
  H      -1.076219     -1.628201     -3.641835
  H      -2.865715      0.238350     -1.954537
  H      -1.299669     -0.396986     -1.441579
  H      -3.745536     -2.115795     -2.168457
  H      -2.176243     -2.742392     -1.637696
  H      -4.142039      0.096166      0.015679
  H      -5.225928     -1.152454     -0.656105
  H      -5.809370     -0.487173      1.715441
  H      -5.443625     -2.215173      1.551343
  H      -3.513353     -0.066488      2.556554
  H      -4.300958     -1.294836      3.558565
  H      -1.985838     -2.077040      4.248525
  H      -1.105528      0.209866      2.450249
  H      -1.689493      0.259369      4.120817
  H       0.968772      0.464369      3.740119
  H       0.423825     -0.734730      4.933914
  H       1.071302     -1.268733      1.982949
  H       1.830198     -2.062036      3.376126
  H      -0.152952     -3.352420      3.838123
  H      -0.338961     -3.208398      2.095929
  H      -1.422786     -2.351720      0.517721
  H      -1.892059     -0.688643      0.856606
  H      -9.275302      1.022989      5.162146
  H     -10.038006      0.608950      3.612521
  H     -11.029647      0.758258      5.079817
  H      -9.924075     -1.247750      6.071709
  H     -10.640001     -1.675920      4.513145
  H      -7.680297     -1.000196      4.995125
  H      -8.407860     -1.298915      3.401795
  H      -9.288764     -3.362708      6.386879
  H      -7.629664     -2.761015      6.596415
  H      -6.692616     -4.876089      6.380478
  H      -8.291512     -5.413196      6.895428
  H      -7.594638     -6.673448      4.876391
  H      -8.931853     -5.605629      4.437233
  H      -7.524271     -6.432473      2.204217
  H      -9.733753     -5.641808      2.255987
  H      -9.227922     -3.980294      2.592257
  H      -9.106387     -5.424256     -0.115413
  H      -9.865935     -3.857140      0.234627
  H      -7.661969     -2.839601      0.690918
  H      -7.366586     -3.785987     -0.779637
  H      -5.816193     -4.218141      1.464138
  H      -6.326751     -5.571372      0.460541
  H      -6.165245     -3.077069      4.397908
  H      -7.081179     -2.913236      2.901659
  H      -2.362949    -11.107276      9.552921
  H      -1.224919    -10.496918     10.773558
  H      -0.734359    -10.593956      9.068996
  H      -2.924578     -8.727457     10.190275
  H      -1.301019     -8.212541      9.724046
  H      -1.711717     -8.930266      7.371119
  H      -3.319912     -9.519520      7.808829
  H      -4.643414     -7.833467      9.178685
  H      -5.237477     -7.504734      7.537030
  H      -4.115779     -5.510307      9.575032
  H      -5.720663     -5.549839      8.846506
  H      -4.829490     -5.004245      6.638348
  H      -4.308784     -3.779821      7.787730
  H      -2.182338     -3.100056      6.629964
  H      -2.245839     -4.021989      9.503885
  H      -2.645428     -2.455490      8.810399
  H      -0.490612     -1.769748      9.581715
  H      -0.010322     -3.451602      9.838828
  H       1.376435     -2.871814      7.930695
  H       0.082808     -1.898744      7.201272
  H       0.075888     -4.945228      7.540128
  H      -0.065308     -4.055998      6.009195
  H      -2.043506     -6.006474      8.877649
  H      -1.236855     -6.672827      7.476728
  N      -4.063924     -2.849083      5.187860
  N      -4.564665     -1.844815      5.911423
  H      -5.509572     -1.998074      6.291880
  H      -3.926418     -1.472861      6.619733
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653571715660
  N      -3.156284     -3.486810      2.465982
  C      -2.913632     -4.436928      1.375014
  C      -2.287278     -5.714068      1.903267
  N      -3.091819     -6.250848      3.015695
  C      -4.287617     -6.998650      2.577642
  C      -5.359441     -6.804117      3.638819
  N      -5.574213     -5.363987      3.837550
  Mo     -3.869171     -4.327807      4.171719
  N      -2.766641     -5.370569      5.575593
  C      -1.670802     -6.117995      4.977331
  C      -2.267288     -7.053325      3.945117
  H      -1.115552     -6.724144      5.707476
  H      -0.913568     -5.465859      4.492806
  H      -2.921100     -7.764680      4.466819
  H      -1.503218     -7.623675      3.384486
  H      -6.274405     -7.331390      3.328421
  H      -5.031002     -7.275151      4.584963
  H      -4.638094     -6.574549      1.627617
  H      -4.041741     -8.064525      2.413045
  H      -2.237320     -4.039854      0.608141
  H      -3.853130     -4.672615      0.840601
  H      -1.290136     -5.481770      2.304178
  H      -2.171236     -6.469007      1.101131
  C      -1.797548     -0.783013     -3.517749
  C      -2.208612     -0.623151     -2.055478
  C      -2.889085     -1.894156     -1.520610
  N      -3.351528     -1.886085     -0.138413
  C      -4.461005     -0.976830      0.119062
  C      -5.007959     -1.214492      1.520938
  C      -3.905402     -1.101030      2.567683
  C      -2.729831     -2.060238      2.278653
  C      -1.567677     -1.781787      3.276794
  C      -1.071502     -0.322325      3.420526
  C       0.383000     -0.465644      3.882074
  C       0.893798     -1.631052      3.027336
  C      -0.281406     -2.626329      3.024023
  C      -2.280182     -1.729153      0.838187
  C     -10.047594      0.432162      4.670420
  C      -9.834135     -1.050763      4.969523
  C      -8.484935     -1.541794      4.450135
  N      -8.286349     -2.980160      4.573320
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  C      -7.749812     -4.861979      6.090942
  C      -7.885060     -5.600912      4.765562
  C      -6.996948     -4.938372      3.680717
  C      -7.534564     -5.333015      2.267258
  C      -8.993347     -4.880155      1.981439
  C      -9.019162     -4.529225      0.488571
  C      -7.652020     -3.873787      0.267629
  C      -6.697767     -4.752353      1.091638
  C      -7.080009     -3.404523      3.862885
  C      -1.549967    -10.363416      9.736812
  C      -2.075411     -8.949696      9.497230
  C      -2.548431     -8.752696      8.046149
  N      -3.124989     -7.460225      7.712512
  C      -4.460817     -7.226913      8.279002
  C      -4.653676     -5.756508      8.643965
  C      -4.183665     -4.846069      7.512931
  C      -2.719168     -5.109221      7.035863
  C      -1.831660     -3.867006      7.339910
  C      -1.913721     -3.281393      8.782125
  C      -0.490686     -2.773091      9.125397
  C       0.274961     -2.797177      7.792911
  C      -0.321897     -4.008383      7.072782
  C      -2.214023     -6.333808      7.834225
  H      -1.301097      0.119471     -3.902144
  H      -2.672590     -0.980787     -4.156404
  H      -1.100683     -1.626614     -3.643133
  H      -2.891935      0.235081     -1.952324
  H      -1.320752     -0.391743     -1.444586
  H      -3.761830     -2.123324     -2.157496
  H      -2.187534     -2.741821     -1.632302
  H      -4.155246      0.092562      0.026173
  H      -5.238545     -1.159240     -0.640645
  H      -5.814238     -0.494159      1.733196
  H      -5.445383     -2.221444      1.567566
  H      -3.514792     -0.068927      2.565673
  H      -4.296963     -1.298644      3.570494
  H      -1.980746     -2.079542      4.252017
  H      -1.092500      0.205428      2.453274
  H      -1.689975      0.258424      4.119240
  H       0.971300      0.456523      3.764384
  H       0.413158     -0.745301      4.949552
  H       1.087148     -1.270089      2.003034
  H       1.830154     -2.071307      3.400180
  H      -0.157700     -3.365209      3.829882
  H      -0.332900     -3.199833      2.088661
  H      -1.427546     -2.347294      0.518967
  H      -1.900905     -0.685792      0.860575
  H      -9.259618      1.047647      5.131155
  H     -10.028479      0.625478      3.586863
  H     -11.014418      0.784292      5.056901
  H      -9.907319     -1.217918      6.055590
  H     -10.630723     -1.653178      4.502621
  H      -7.667243     -0.981692      4.968358
  H      -8.402068     -1.287022      3.379763
  H      -9.280682     -3.333843      6.376753
  H      -7.619938     -2.736280      6.581853
  H      -6.689216     -4.856094      6.373924
  H      -8.289370     -5.384545      6.894262
  H      -7.601452     -6.657119      4.879652
  H      -8.934636     -5.585248      4.437295
  H      -7.515608     -6.431999      2.203778
  H      -9.729111     -5.651408      2.249708
  H      -9.232155     -3.985847      2.577238
  H      -9.095703     -5.445442     -0.121651
  H      -9.865197     -3.880523      0.216607
  H      -7.668442     -2.847352      0.671695
  H      -7.362865     -3.802230     -0.791114
  H      -5.818900     -4.208139      1.462710
  H      -6.313331     -5.570640      0.463585
  H      -6.159736     -3.063089      4.374198
  H      -7.083805     -2.910650      2.881843
  H      -2.333313    -11.113849      9.547663
  H      -1.199111    -10.499327     10.769821
  H      -0.707238    -10.591030      9.065320
  H      -2.908125     -8.738041     10.188234
  H      -1.286957     -8.213767      9.724133
  H      -1.692101     -8.929427      7.369649
  H      -3.297440     -9.528232      7.805122
  H      -4.631355     -7.852106      9.176820
  H      -5.225886     -7.523417      7.535206
  H      -4.116069     -5.527651      9.578403
  H      -5.720319     -5.573767      8.848685
  H      -4.831062     -5.016157      6.643143
  H      -4.315323     -3.793644      7.797105
  H      -2.201521     -3.098390      6.642566
  H      -2.243698     -4.035824      9.510848
  H      -2.651062     -2.466481      8.828375
  H      -0.495527     -1.780581      9.598090
  H      -0.006213     -3.462981      9.834357
  H       1.365552     -2.855012      7.923503
  H       0.060910     -1.883948      7.211285
  H       0.076920     -4.933270      7.522807
  H      -0.081850     -4.031384      6.001257
  H      -2.043668     -6.009647      8.883009
  H      -1.229016     -6.668774      7.483492
  N      -4.061059     -2.852872      5.195680
  N      -4.566630     -1.853949      5.923889
  H      -5.518167     -2.005188      6.288211
  H      -3.936211     -1.492277      6.644692
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653646407762
  N      -3.155040     -3.488681      2.471887
  C      -2.912279     -4.437691      1.380281
  C      -2.288851     -5.716274      1.908618
  N      -3.097398     -6.253672      3.018017
  C      -4.294044     -6.997468      2.575502
  C      -5.368731     -6.798904      3.633013
  N      -5.578919     -5.357521      3.830575
  Mo     -3.871480     -4.330713      4.174492
  N      -2.768824     -5.372481      5.579726
  C      -1.677957     -6.128339      4.982704
  C      -2.278235     -7.059526      3.948848
  H      -1.130003     -6.740846      5.712886
  H      -0.913449     -5.482222      4.501425
  H      -2.936584     -7.767063      4.470060
  H      -1.516065     -7.634191      3.389859
  H      -6.284566     -7.323101      3.320425
  H      -5.044570     -7.271004      4.580131
  H      -4.639552     -6.572548      1.624083
  H      -4.051124     -8.064200      2.412008
  H      -2.233321     -4.040888      0.615181
  H      -3.851191     -4.670715      0.843801
  H      -1.292787     -5.484857      2.312782
  H      -2.171240     -6.470137      1.105675
  C      -1.831111     -0.800106     -3.521693
  C      -2.233376     -0.633649     -2.057652
  C      -2.906877     -1.903635     -1.511924
  N      -3.360177     -1.889919     -0.126875
  C      -4.466769     -0.978420      0.135016
  C      -5.006456     -1.213803      1.540094
  C      -3.897825     -1.101578      2.581188
  C      -2.725698     -2.062826      2.285782
  C      -1.557653     -1.790596      3.278552
  C      -1.055365     -0.334688      3.428609
  C       0.387629     -0.491347      3.920214
  C       0.908872     -1.652742      3.065969
  C      -0.274486     -2.638329      3.019622
  C      -2.283338     -1.731973      0.843112
  C     -10.032776      0.457907      4.640558
  C      -9.822785     -1.023730      4.949428
  C      -8.476252     -1.522434      4.429939
  N      -8.283013     -2.961436      4.558085
  C      -8.263700     -3.395377      5.954673
  C      -7.752559     -4.839947      6.082419
  C      -7.890054     -5.583431      4.759905
  C      -7.000426     -4.927686      3.672346
  C      -7.538613     -5.324492      2.259985
  C      -8.997621     -4.873450      1.973204
  C      -9.023725     -4.527183      0.479268
  C      -7.657155     -3.870740      0.256240
  C      -6.701781     -4.744426      1.084109
  C      -7.078626     -3.392504      3.847838
  C      -1.493656    -10.354368      9.736489
  C      -2.037733     -8.947716      9.496666
  C      -2.507343     -8.754972      8.043908
  N      -3.099894     -7.469850      7.709822
  C      -4.441195     -7.255163      8.271025
  C      -4.653402     -5.789186      8.643177
  C      -4.191053     -4.865273      7.519681
  C      -2.723732     -5.112110      7.040769
  C      -1.851577     -3.859547      7.344712
  C      -1.925400     -3.286857      8.792773
  C      -0.501714     -2.777409      9.130461
  C       0.248631     -2.771430      7.789345
  C      -0.343716     -3.977184      7.056386
  C      -2.205067     -6.331141      7.839556
  H      -1.340553      0.102080     -3.914315
  H      -2.709601     -1.004692     -4.153478
  H      -1.131927     -1.641848     -3.646855
  H      -2.918710      0.223022     -1.954780
  H      -1.342435     -0.396237     -1.453504
  H      -3.783417     -2.138194     -2.141768
  H      -2.204323     -2.750339     -1.624170
  H      -4.159695      0.090287      0.038931
  H      -5.248762     -1.160597     -0.620204
  H      -5.810787     -0.492555      1.756543
  H      -5.444708     -2.220479      1.588976
  H      -3.505387     -0.070272      2.577315
  H      -4.284675     -1.298727      3.586012
  H      -1.966586     -2.089655      4.255248
  H      -1.052468      0.191348      2.460043
  H      -1.683331      0.251667      4.114031
  H       0.984784      0.427540      3.823436
  H       0.391471     -0.780502      4.985490
  H       1.131093     -1.281850      2.051200
  H       1.831718     -2.105532      3.457008
  H      -0.169668     -3.402535      3.803970
  H      -0.315838     -3.183194      2.066705
  H      -1.433036     -2.351260      0.520223
  H      -1.903524     -0.688661      0.863068
  H      -9.241401      1.074457      5.093942
  H     -10.016761      0.642920      3.555489
  H     -10.997268      0.815822      5.027583
  H      -9.893558     -1.183150      6.036798
  H     -10.622730     -1.626718      4.488968
  H      -7.655720     -0.963657      4.944788
  H      -8.393878     -1.271752      3.358523
  H      -9.283657     -3.310653      6.358638
  H      -7.624589     -2.713000      6.569984
  H      -6.691630     -4.835368      6.365326
  H      -8.292782     -5.358410      6.887990
  H      -7.609238     -6.639952      4.877889
  H      -8.939707     -5.566093      4.431759
  H      -7.519220     -6.423551      2.196636
  H      -9.732819     -5.644511      2.243815
  H      -9.237869     -3.978132      2.567029
  H      -9.098445     -5.445649     -0.127823
  H      -9.870493     -3.880569      0.204634
  H      -7.675043     -2.842626      0.655692
  H      -7.367645     -3.803314     -0.802574
  H      -5.825879     -4.196014      1.455882
  H      -6.312892     -5.562748      0.458955
  H      -6.156815     -3.049949      4.355789
  H      -7.083331     -2.902414      2.864834
  H      -2.265727    -11.115403      9.543287
  H      -1.144940    -10.486709     10.770709
  H      -0.645172    -10.569203      9.068000
  H      -2.876261     -8.748509     10.184372
  H      -1.260471     -8.201334      9.728079
  H      -1.645903     -8.918989      7.370637
  H      -3.244906     -9.540085      7.798570
  H      -4.608154     -7.886562      9.165176
  H      -5.199678     -7.557266      7.522638
  H      -4.121085     -5.559258      9.580493
  H      -5.722751     -5.620807      8.846112
  H      -4.837124     -5.033083      6.648393
  H      -4.331469     -3.816564      7.813908
  H      -2.241196     -3.091067      6.658003
  H      -2.249193     -4.047632      9.517652
  H      -2.663816     -2.473545      8.850714
  H      -0.506517     -1.794595      9.623076
  H      -0.005447     -3.478808      9.819864
  H       1.341256     -2.820016      7.906358
  H       0.018727     -1.851022      7.225423
  H       0.073298     -4.904770      7.483878
  H      -0.118621     -3.978710      5.981350
  H      -2.046876     -6.007227      8.890463
  H      -1.212612     -6.650417      7.495555
  N      -4.065518     -2.858865      5.202699
  N      -4.585833     -1.872471      5.938744
  H      -5.542997     -2.030220      6.285074
  H      -3.966916     -1.515768      6.672189
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653677914524
  N      -3.155515     -3.493311      2.473871
  C      -2.914366     -4.446252      1.386016
  C      -2.293701     -5.723275      1.921046
  N      -3.110215     -6.256279      3.026635
  C      -4.308109     -6.993159      2.577006
  C      -5.388479     -6.785557      3.626327
  N      -5.589581     -5.341864      3.821648
  Mo     -3.877393     -4.329547      4.175726
  N      -2.770926     -5.360298      5.586364
  C      -1.692988     -6.139738      4.996523
  C      -2.302720     -7.065613      3.963380
  H      -1.163551     -6.763670      5.730381
  H      -0.911102     -5.510995      4.520086
  H      -2.971007     -7.762170      4.486747
  H      -1.545396     -7.652341      3.410099
  H      -6.306039     -7.303060      3.308240
  H      -5.074365     -7.260232      4.575640
  H      -4.644281     -6.568034      1.622351
  H      -4.070741     -8.061659      2.417124
  H      -2.234108     -4.053903      0.619488
  H      -3.853712     -4.679157      0.850395
  H      -1.300551     -5.489309      2.331013
  H      -2.171389     -6.479618      1.121103
  C      -1.875995     -0.836576     -3.537978
  C      -2.262186     -0.656076     -2.071210
  C      -2.934171     -1.918873     -1.507683
  N      -3.370052     -1.893062     -0.117461
  C      -4.462918     -0.967994      0.154235
  C      -4.990112     -1.196875      1.565140
  C      -3.868777     -1.097902      2.595348
  C      -2.711242     -2.072068      2.286596
  C      -1.528416     -1.820290      3.266137
  C      -1.002875     -0.375650      3.427055
  C       0.414195     -0.569728      3.976034
  C       0.946475     -1.729294      3.125419
  C      -0.258143     -2.683035      2.992400
  C      -2.281464     -1.743073      0.839714
  C     -10.040360      0.481165      4.634593
  C      -9.830977     -1.001605      4.940708
  C      -8.485223     -1.501664      4.419404
  N      -8.294341     -2.941770      4.545415
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  C      -7.903746     -5.564147      4.745551
  C      -7.009986     -4.908313      3.661666
  C      -7.540152     -5.301318      2.245978
  C      -8.999816     -4.858004      1.951680
  C      -9.017791     -4.506691      0.458812
  C      -7.653357     -3.841105      0.247318
  C      -6.698343     -4.711350      1.078908
  C      -7.087603     -3.372925      3.837434
  C      -1.392153    -10.318758      9.738859
  C      -1.974322     -8.928178      9.494563
  C      -2.424618     -8.743564      8.034713
  N      -3.049122     -7.475116      7.695032
  C      -4.405330     -7.300786      8.234879
  C      -4.659703     -5.847130      8.628102
  C      -4.209295     -4.890746      7.526748
  C      -2.735311     -5.102940      7.048868
  C      -1.895398     -3.830865      7.358179
  C      -1.949857     -3.292363      8.820642
  C      -0.522867     -2.788617      9.149668
  C       0.193101     -2.711077      7.792768
  C      -0.394082     -3.896961      7.023834
  C      -2.190598     -6.310963      7.847372
  H      -1.388814      0.061315     -3.944345
  H      -2.761740     -1.045987     -4.157938
  H      -1.179253     -1.680364     -3.662832
  H      -2.944055      0.203371     -1.968721
  H      -1.364463     -0.415971     -1.478233
  H      -3.819759     -2.154169     -2.124718
  H      -2.237632     -2.770045     -1.622449
  H      -4.144052      0.096735      0.053493
  H      -5.255027     -1.141723     -0.592407
  H      -5.784253     -0.467448      1.791187
  H      -5.438832     -2.199072      1.615735
  H      -3.464839     -0.071243      2.588648
  H      -4.247990     -1.292056      3.603769
  H      -1.929033     -2.118955      4.246866
  H      -0.949652      0.145175      2.456772
  H      -1.643009      0.227570      4.085978
  H       1.034795      0.336752      3.919026
  H       0.363896     -0.874656      5.035385
  H       1.230431     -1.343348      2.132196
  H       1.835636     -2.215100      3.552939
  H      -0.196623     -3.497829      3.728208
  H      -0.280956     -3.166693      2.006188
  H      -1.440284     -2.369941      0.508796
  H      -1.893251     -0.702564      0.856374
  H      -9.248079      1.097036      5.086996
  H     -10.026022      0.666770      3.549619
  H     -11.004115      0.839180      5.023235
  H      -9.900714     -1.162764      6.027862
  H     -10.632771     -1.602417      4.480576
  H      -7.664025     -0.944687      4.934741
  H      -8.403140     -1.249359      3.348336
  H      -9.312316     -3.304014      6.333291
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  H      -6.710062     -4.818125      6.356521
  H      -8.312343     -5.343592      6.872546
  H      -7.625091     -6.621187      4.862724
  H      -8.952367     -5.544544      4.413978
  H      -7.514466     -6.400012      2.176141
  H      -9.731930     -5.634830      2.214432
  H      -9.250880     -3.967723      2.548599
  H      -9.081328     -5.423950     -0.151359
  H      -9.866525     -3.864786      0.179461
  H      -7.680058     -2.814307      0.649258
  H      -7.356494     -3.768474     -0.808850
  H      -5.830238     -4.157355      1.460295
  H      -6.297672     -5.523969      0.453924
  H      -6.167460     -3.028347      4.346687
  H      -7.090885     -2.881467      2.855119
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  H      -1.057053    -10.444292     10.778404
  H      -0.526317    -10.504957      9.084203
  H      -2.830170     -8.756781     10.168300
  H      -1.223793     -8.159998      9.742268
  H      -1.547416     -8.879072      7.375507
  H      -3.134461     -9.548917      7.773912
  H      -4.572228     -7.950169      9.115912
  H      -5.144018     -7.608532      7.469049
  H      -4.142788     -5.619770      9.574791
  H      -5.734977     -5.709978      8.822920
  H      -4.849548     -5.049344      6.649163
  H      -4.368113     -3.851631      7.845902
  H      -2.326096     -3.060915      6.698414
  H      -2.264492     -4.068257      9.533294
  H      -2.686415     -2.479668      8.906723
  H      -0.522377     -1.831805      9.691135
  H      -0.004681     -3.519967      9.790388
  H       1.289120     -2.742905      7.880465
  H      -0.067731     -1.772187      7.275052
  H       0.059432     -4.832172      7.393696
  H      -0.203878     -3.844616      5.943282
  H      -2.061461     -5.990896      8.903290
  H      -1.182200     -6.595006      7.519657
  N      -4.071912     -2.857126      5.205510
  N      -4.614969     -1.893557      5.955898
  H      -5.575515     -2.066181      6.283312
  H      -4.009255     -1.536944      6.700280
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653762937453
  N      -3.162114     -3.489038      2.475089
  C      -2.918143     -4.439945      1.385329
  C      -2.293022     -5.716713      1.915912
  N      -3.105807     -6.254372      3.022064
  C      -4.304010     -6.993350      2.575761
  C      -5.379623     -6.789382      3.631095
  N      -5.584784     -5.346388      3.825266
  Mo     -3.874248     -4.329902      4.177659
  N      -2.767141     -5.366594      5.583844
  C      -1.686464     -6.138990      4.989765
  C      -2.293640     -7.064086      3.954574
  H      -1.152312     -6.761774      5.721284
  H      -0.908795     -5.504766      4.513709
  H      -2.957996     -7.765639      4.476261
  H      -1.534671     -7.645355      3.397876
  H      -6.296848     -7.311159      3.318982
  H      -5.057741     -7.260795      4.579315
  H      -4.645687     -6.567571      1.623354
  H      -4.064928     -8.061073      2.413260
  H      -2.241269     -4.043351      0.618419
  H      -3.857484     -4.674905      0.850914
  H      -1.299502     -5.481936      2.324458
  H      -2.170719     -6.470784      1.113790
  C      -1.873499     -0.818311     -3.528759
  C      -2.267083     -0.643591     -2.063275
  C      -2.935290     -1.911167     -1.505785
  N      -3.377686     -1.890436     -0.117453
  C      -4.480174     -0.975316      0.149803
  C      -5.010311     -1.207321      1.559236
  C      -3.893351     -1.098398      2.592565
  C      -2.727536     -2.064198      2.289033
  C      -1.552920     -1.800969      3.274916
  C      -1.035831     -0.352564      3.429463
  C       0.378638     -0.534940      3.989077
  C       0.922729     -1.699513      3.152863
  C      -0.276739     -2.659647      3.017359
  C      -2.294444     -1.730266      0.844213
  C     -10.008478      0.493651      4.593247
  C      -9.807192     -0.986192      4.916078
  C      -8.465268     -1.496683      4.396458
  N      -8.278393     -2.935556      4.536295
  C      -8.264249     -3.359214      5.935880
  C      -7.751979     -4.801970      6.075967
  C      -7.893883     -5.556580      4.760539
  C      -7.004649     -4.913274      3.665548
  C      -7.545803     -5.320538      2.257403
  C      -9.004968     -4.871420      1.968066
  C      -9.032012     -4.537251      0.471449
  C      -7.664864     -3.884202      0.241431
  C      -6.709574     -4.752346      1.075172
  C      -7.076073     -3.376753      3.827982
  C      -1.418632    -10.337000      9.728337
  C      -1.989293     -8.941026      9.487650
  C      -2.444965     -8.751404      8.030133
  N      -3.057972     -7.476475      7.693983
  C      -4.409719     -7.288480      8.240078
  C      -4.648048     -5.832274      8.633577
  C      -4.193024     -4.881506      7.529512
  C      -2.723391     -5.108010      7.045531
  C      -1.868624     -3.844786      7.350380
  C      -1.939998     -3.282801      8.803453
  C      -0.509917     -2.801570      9.152007
  C       0.230501     -2.754092      7.807012
  C      -0.362515     -3.941490      7.044984
  C      -2.186654     -6.321345      7.841175
  H      -1.388469      0.082852     -3.930439
  H      -2.755533     -1.029935     -4.153238
  H      -1.172484     -1.658676     -3.652843
  H      -2.953558      0.212281     -1.961494
  H      -1.373238     -0.400790     -1.465584
  H      -3.816695     -2.149586     -2.127494
  H      -2.233674     -2.758393     -1.619109
  H      -4.170724      0.092220      0.049280
  H      -5.267834     -1.157093     -0.599590
  H      -5.810689     -0.483756      1.782070
  H      -5.451463     -2.212675      1.610065
  H      -3.496914     -0.068723      2.584734
  H      -4.273971     -1.293211      3.600181
  H      -1.959886     -2.094003      4.254927
  H      -0.978503      0.161654      2.455828
  H      -1.683424      0.251881      4.079920
  H       0.995184      0.374027      3.927837
  H       0.322994     -0.830236      5.050902
  H       1.214583     -1.320884      2.159160
  H       1.809755     -2.178219      3.592634
  H      -0.216311     -3.468733      3.759808
  H      -0.289449     -3.150206      2.034379
  H      -1.445089     -2.347444      0.515941
  H      -1.917453     -0.685705      0.863687
  H      -9.210387      1.108447      5.037226
  H      -9.995354      0.667035      3.506217
  H     -10.968755      0.862381      4.980490
  H      -9.874424     -1.134409      6.005239
  H     -10.612938     -1.588323      4.464679
  H      -7.640605     -0.937729      4.903982
  H      -8.385188     -1.255839      3.322644
  H      -9.286400     -3.273751      6.334363
  H      -7.630772     -2.671270      6.550981
  H      -6.690176     -4.796788      6.357194
  H      -8.291080     -5.312872      6.887156
  H      -7.616160     -6.612802      4.887666
  H      -8.944255     -5.538533      4.434500
  H      -7.528069     -6.420081      2.202270
  H      -9.739682     -5.640917      2.244684
  H      -9.246393     -3.972683      2.556233
  H      -9.107154     -5.461065     -0.127433
  H      -9.878349     -3.892470      0.191460
  H      -7.680651     -2.852776      0.632264
  H      -7.376509     -3.825650     -0.818210
  H      -5.832425     -4.201621      1.440384
  H      -6.323284     -5.576858      0.456635
  H      -6.152910     -3.032460      4.331598
  H      -7.079794     -2.893539      2.841710
  H      -2.171928    -11.113384      9.522573
  H      -1.079768    -10.466236     10.766210
  H      -0.557668    -10.530609      9.069427
  H      -2.840263     -8.762273     10.165644
  H      -1.230678     -8.179752      9.732050
  H      -1.572512     -8.895706      7.366496
  H      -3.164355     -9.549336      7.772678
  H      -4.579140     -7.935856      9.122132
  H      -5.154807     -7.588827      7.477448
  H      -4.125144     -5.609139      9.577954
  H      -5.721109     -5.684579      8.832788
  H      -4.838401     -5.035265      6.654875
  H      -4.340414     -3.840542      7.848223
  H      -2.273940     -3.078641      6.670577
  H      -2.283238     -4.040977      9.521896
  H      -2.661784     -2.454590      8.862915
  H      -0.501139     -1.838251      9.681743
  H      -0.016835     -3.534520      9.810487
  H       1.324236     -2.801712      7.913976
  H      -0.007228     -1.818607      7.272223
  H       0.067258     -4.878523      7.437786
  H      -0.151358     -3.909444      5.967546
  H      -2.047720     -6.002538      8.896027
  H      -1.183500     -6.616135      7.506727
  N      -4.070487     -2.859060      5.209212
  N      -4.617670     -1.895604      5.959079
  H      -5.570883     -2.082543      6.300762
  H      -4.009304     -1.537236      6.700343
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653802059581
  N      -3.163837     -3.490167      2.465563
  C      -2.920712     -4.443199      1.377836
  C      -2.294970     -5.718024      1.911704
  N      -3.107719     -6.251846      3.019865
  C      -4.305066     -6.992917      2.574600
  C      -5.381567     -6.791396      3.629318
  N      -5.588332     -5.349257      3.828114
  Mo     -3.877668     -4.327396      4.170710
  N      -2.768664     -5.357957      5.577980
  C      -1.687910     -6.132723      4.987615
  C      -2.294680     -7.059360      3.953702
  H      -1.156387     -6.754623      5.721901
  H      -0.909005     -5.499736      4.511871
  H      -2.958344     -7.760907      4.476250
  H      -1.535333     -7.640647      3.397645
  H      -6.297952     -7.312492      3.313575
  H      -5.062127     -7.266054      4.576779
  H      -4.647816     -6.567489      1.622402
  H      -4.064110     -8.060207      2.411876
  H      -2.245953     -4.047249      0.608804
  H      -3.860793     -4.680553      0.845374
  H      -1.301541     -5.482033      2.319587
  H      -2.172867     -6.475197      1.112482
  C      -1.829947     -0.823611     -3.532592
  C      -2.228439     -0.649656     -2.068412
  C      -2.914803     -1.911131     -1.518875
  N      -3.362844     -1.890147     -0.132142
  C      -4.457057     -0.964503      0.132804
  C      -4.994559     -1.193412      1.539969
  C      -3.880770     -1.095246      2.577613
  C      -2.720215     -2.068922      2.277836
  C      -1.545350     -1.810697      3.264862
  C      -1.019427     -0.364397      3.414405
  C       0.401630     -0.549531      3.956706
  C       0.930250     -1.724188      3.124866
  C      -0.275696     -2.678876      3.010027
  C      -2.280891     -1.741327      0.833205
  C     -10.060596      0.453149      4.644454
  C      -9.849155     -1.029323      4.948739
  C      -8.497228     -1.521874      4.437674
  N      -8.300313     -2.960820      4.562021
  C      -8.292870     -3.401686      5.956612
  C      -7.769493     -4.841884      6.081644
  C      -7.900213     -5.581570      4.756478
  C      -7.009997     -4.919067      3.673418
  C      -7.546727     -5.306795      2.257929
  C      -9.005741     -4.854644      1.971224
  C      -9.028251     -4.494730      0.480446
  C      -7.661110     -3.836715      0.266763
  C      -6.708060     -4.720123      1.086762
  C      -7.088392     -3.386037      3.860015
  C      -1.428031    -10.315657      9.748612
  C      -2.002139     -8.922879      9.497859
  C      -2.443291     -8.739661      8.035126
  N      -3.056493     -7.467752      7.687639
  C      -4.414012     -7.280293      8.219854
  C      -4.655276     -5.826110      8.619401
  C      -4.195381     -4.870076      7.521730
  C      -2.725366     -5.097453      7.039232
  C      -1.867661     -3.835287      7.343019
  C      -1.942056     -3.269636      8.794594
  C      -0.511761     -2.791789      9.146794
  C       0.231888     -2.747309      7.803501
  C      -0.360064     -3.936789      7.043998
  C      -2.188622     -6.310226      7.836099
  H      -1.332216      0.073133     -3.928585
  H      -2.711438     -1.022302     -4.162073
  H      -1.138492     -1.671863     -3.656612
  H      -2.904752      0.214279     -1.966580
  H      -1.334617     -0.420340     -1.465466
  H      -3.796093     -2.136278     -2.145543
  H      -2.222866     -2.766326     -1.632210
  H      -4.136556      0.100065      0.035128
  H      -5.243728     -1.137110     -0.619761
  H      -5.788541     -0.462118      1.760529
  H      -5.446231     -2.194134      1.587575
  H      -3.477250     -0.068252      2.572509
  H      -4.266566     -1.288547      3.583659
  H      -1.955762     -2.098695      4.244959
  H      -0.971738      0.150153      2.440449
  H      -1.656725      0.242632      4.072604
  H       1.021667      0.355805      3.879007
  H       0.359184     -0.834457      5.022017
  H       1.215297     -1.356203      2.125241
  H       1.818531     -2.204148      3.560728
  H      -0.212548     -3.477870      3.763294
  H      -0.298455     -3.182610      2.033838
  H      -1.436935     -2.367318      0.507181
  H      -1.893236     -0.700815      0.852779
  H      -9.274026      1.069411      5.106455
  H     -10.036495      0.642487      3.560260
  H     -11.028925      0.807107      5.025390
  H      -9.927305     -1.193520      6.034913
  H     -10.644336     -1.632329      4.480145
  H      -7.683058     -0.962059      4.961462
  H      -8.407431     -1.267335      3.367822
  H      -9.318587     -3.330471      6.348732
  H      -7.668945     -2.716117      6.583500
  H      -6.709064     -4.831408      6.367054
  H      -8.307555     -5.367038      6.884383
  H      -7.617218     -6.637647      4.871904
  H      -8.949157     -5.565747      4.425815
  H      -7.526719     -6.405413      2.188234
  H      -9.740194     -5.629868      2.232047
  H      -9.249385     -3.966141      2.573672
  H      -9.100944     -5.407912     -0.134826
  H      -9.874343     -3.845829      0.209246
  H      -7.678806     -2.813017      0.677582
  H      -7.369219     -3.757124     -0.790523
  H      -5.829757     -4.177421      1.461273
  H      -6.323328     -5.535116      0.454604
  H      -6.172028     -3.047881      4.379789
  H      -7.081743     -2.887356      2.881502
  H      -2.175525    -11.095994      9.536695
  H      -1.100127    -10.440632     10.790519
  H      -0.558964    -10.507285      9.099838
  H      -2.860960     -8.746068     10.166420
  H      -1.249494     -8.157607      9.748141
  H      -1.563561     -8.883703      7.381073
  H      -3.157391     -9.540857      7.773195
  H      -4.593592     -7.933196      9.095541
  H      -5.150928     -7.574967      7.447263
  H      -4.137886     -5.607352      9.567806
  H      -5.729554     -5.680167      8.813557
  H      -4.839287     -5.018185      6.645023
  H      -4.341478     -3.830509      7.844994
  H      -2.268290     -3.069842      6.659825
  H      -2.290100     -4.025144      9.513553
  H      -2.661546     -2.439159      8.849561
  H      -0.502014     -1.827966      9.675612
  H      -0.022312     -3.525430      9.807218
  H       1.325397     -2.794546      7.912842
  H      -0.005528     -1.812988      7.266397
  H       0.065536     -4.872463      7.444035
  H      -0.143864     -3.911342      5.967338
  H      -2.052403     -5.990150      8.891030
  H      -1.184406     -6.603392      7.503508
  N      -4.070225     -2.850741      5.195261
  N      -4.601696     -1.879308      5.943002
  H      -5.554589     -2.050005      6.292891
  H      -3.983101     -1.512729      6.671155
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653872192341
  N      -3.165403     -3.491932      2.468257
  C      -2.915421     -4.443608      1.381122
  C      -2.291772     -5.718233      1.917698
  N      -3.110397     -6.253110      3.020810
  C      -4.306454     -6.992433      2.569181
  C      -5.387229     -6.789897      3.619345
  N      -5.593821     -5.347547      3.817300
  Mo     -3.882827     -4.329931      4.170200
  N      -2.776089     -5.359548      5.580253
  C      -1.697752     -6.141558      4.995620
  C      -2.303002     -7.063283      3.956717
  H      -1.177880     -6.769825      5.732828
  H      -0.909746     -5.513552      4.528093
  H      -2.970288     -7.764241      4.475372
  H      -1.542588     -7.645526      3.403139
  H      -6.302688     -7.310568      3.300351
  H      -5.072073     -7.264596      4.568144
  H      -4.644271     -6.566410      1.615601
  H      -4.065992     -8.059945      2.407326
  H      -2.236891     -4.045871      0.616337
  H      -3.852614     -4.680768      0.843461
  H      -1.301392     -5.481191      2.332220
  H      -2.164039     -6.474934      1.118903
  C      -1.865860     -0.819741     -3.529786
  C      -2.254387     -0.645760     -2.062981
  C      -2.940409     -1.905796     -1.509720
  N      -3.376911     -1.885365     -0.119243
  C      -4.466343     -0.957110      0.156353
  C      -4.992102     -1.185942      1.568121
  C      -3.869083     -1.094500      2.596369
  C      -2.715419     -2.072614      2.284331
  C      -1.531780     -1.827555      3.263194
  C      -0.994287     -0.387515      3.422206
  C       0.413326     -0.592350      3.991176
  C       0.946896     -1.765141      3.159473
  C      -0.269336     -2.701225      2.994367
  C      -2.286874     -1.739942      0.837395
  C     -10.068305      0.452177      4.635876
  C      -9.853581     -1.029806      4.940178
  C      -8.501806     -1.520015      4.426798
  N      -8.303585     -2.958827      4.550164
  C      -8.295454     -3.401226      5.944029
  C      -7.771458     -4.841100      6.066316
  C      -7.906421     -5.579021      4.740541
  C      -7.014696     -4.916449      3.658903
  C      -7.548976     -5.301356      2.241650
  C      -9.005826     -4.843839      1.952277
  C      -9.023766     -4.482496      0.461796
  C      -7.654388     -3.828031      0.252275
  C      -6.705724     -4.715007      1.073459
  C      -7.092794     -3.383740      3.846011
  C      -1.403364    -10.284157      9.784871
  C      -1.990018     -8.899222      9.520181
  C      -2.414844     -8.727947      8.051246
  N      -3.037085     -7.464350      7.689704
  C      -4.402723     -7.287076      8.204766
  C      -4.657470     -5.837750      8.613702
  C      -4.198001     -4.868983      7.526839
  C      -2.728685     -5.091616      7.039888
  C      -1.875001     -3.824313      7.334038
  C      -1.932332     -3.263326      8.788898
  C      -0.492326     -2.814002      9.135631
  C       0.231336     -2.740890      7.783349
  C      -0.371307     -3.916001      7.009955
  C      -2.182187     -6.297488      7.840184
  H      -1.368405      0.075957     -3.928382
  H      -2.751928     -1.015701     -4.153612
  H      -1.177495     -1.669692     -3.658883
  H      -2.927719      0.219872     -1.956152
  H      -1.356123     -0.419290     -1.465639
  H      -3.827375     -2.127293     -2.129532
  H      -2.252109     -2.763000     -1.629704
  H      -4.143777      0.106619      0.056654
  H      -5.260217     -1.126984     -0.589182
  H      -5.780607     -0.451381      1.797223
  H      -5.448062     -2.184601      1.617683
  H      -3.461068     -0.069354      2.589001
  H      -4.247250     -1.287868      3.605240
  H      -1.935620     -2.119882      4.245216
  H      -0.921331      0.126694      2.449502
  H      -1.636186      0.226312      4.069390
  H       1.044838      0.306461      3.933974
  H       0.345089     -0.885631      5.052800
  H       1.268184     -1.388915      2.174261
  H       1.813964     -2.264470      3.615613
  H      -0.225919     -3.530331      3.715531
  H      -0.282364     -3.165051      1.998289
  H      -1.445197     -2.363642      0.501426
  H      -1.900123     -0.699096      0.858637
  H      -9.281835      1.070017      5.095854
  H     -10.046983      0.641177      3.551597
  H     -11.036404      0.804451      5.018857
  H      -9.929281     -1.194005      6.026551
  H     -10.648547     -1.634296      4.473196
  H      -7.687626     -0.959490      4.949595
  H      -8.414105     -1.265150      3.356876
  H      -9.321225     -3.331605      6.336518
  H      -7.671864     -2.716157      6.571656
  H      -6.709987     -4.830820      6.347724
  H      -8.306618     -5.367047      6.870440
  H      -7.625891     -6.636037      4.853781
  H      -8.955695     -5.559541      4.411105
  H      -7.532414     -6.399804      2.170377
  H      -9.743274     -5.616897      2.210933
  H      -9.247426     -3.954899      2.554750
  H      -9.097682     -5.394744     -0.154682
  H      -9.867364     -3.830892      0.189427
  H      -7.670320     -2.804839      0.664531
  H      -7.359560     -3.747582     -0.804100
  H      -5.826701     -4.175096      1.450345
  H      -6.322141     -5.530428      0.441078
  H      -6.174797     -3.044522      4.361724
  H      -7.089921     -2.885928      2.867234
  H      -2.139098    -11.074030      9.567384
  H      -1.087250    -10.400394     10.831384
  H      -0.524094    -10.468659      9.147982
  H      -2.859196     -8.728974     10.176942
  H      -1.249309     -8.124340      9.776314
  H      -1.525677     -8.865595      7.408673
  H      -3.117041     -9.538028      7.784739
  H      -4.590069     -7.948208      9.072299
  H      -5.128047     -7.578982      7.420230
  H      -4.147955     -5.622751      9.567237
  H      -5.734060     -5.701550      8.802184
  H      -4.842570     -5.006934      6.648981
  H      -4.343252     -3.833325      7.863007
  H      -2.290198     -3.060385      6.658475
  H      -2.293358     -4.012765      9.507605
  H      -2.633811     -2.417787      8.849015
  H      -0.462772     -1.866374      9.692283
  H      -0.003203     -3.573392      9.766756
  H       1.326442     -2.788939      7.874722
  H      -0.015778     -1.795805      7.269906
  H       0.063315     -4.858154      7.383705
  H      -0.173791     -3.869294      5.930297
  H      -2.053115     -5.974712      8.894892
  H      -1.173748     -6.579924      7.511008
  N      -4.080333     -2.854462      5.198518
  N      -4.624619     -1.896225      5.953605
  H      -5.568264     -2.088140      6.316740
  H      -4.005121     -1.515451      6.673190
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653920003931
  N      -3.165376     -3.494450      2.466724
  C      -2.913429     -4.447972      1.381122
  C      -2.291717     -5.722337      1.920307
  N      -3.114819     -6.254470      3.021470
  C      -4.312982     -6.988916      2.567212
  C      -5.392396     -6.786219      3.618331
  N      -5.595975     -5.343979      3.818934
  Mo     -3.881402     -4.329899      4.169535
  N      -2.775121     -5.359450      5.580154
  C      -1.703394     -6.153404      4.998948
  C      -2.313495     -7.069417      3.958264
  H      -1.194737     -6.788281      5.738248
  H      -0.905872     -5.534126      4.535881
  H      -2.985804     -7.766449      4.475759
  H      -1.556023     -7.656330      3.405663
  H      -6.309102     -7.304481      3.298536
  H      -5.077796     -7.263348      4.566140
  H      -4.649986     -6.559182      1.614918
  H      -4.075606     -8.056638      2.402368
  H      -2.234772     -4.051256      0.616384
  H      -3.850486     -4.685051      0.843161
  H      -1.302705     -5.485858      2.338230
  H      -2.162463     -6.480435      1.123103
  C      -1.875341     -0.815446     -3.532885
  C      -2.264543     -0.642970     -2.066094
  C      -2.947676     -1.904802     -1.513267
  N      -3.383622     -1.885996     -0.122462
  C      -4.475389     -0.960638      0.154054
  C      -4.998434     -1.190626      1.566589
  C      -3.874544     -1.097430      2.593539
  C      -2.718955     -2.073464      2.280695
  C      -1.535028     -1.822960      3.257077
  C      -0.998999     -0.382788      3.411406
  C       0.394669     -0.587804      4.013284
  C       0.945788     -1.764265      3.197803
  C      -0.270575     -2.694141      2.992535
  C      -2.293533     -1.736540      0.833433
  C     -10.069416      0.458665      4.615731
  C      -9.856038     -1.022176      4.925842
  C      -8.502266     -1.513252      4.418905
  N      -8.304618     -2.951540      4.545984
  C      -8.301214     -3.391657      5.940623
  C      -7.775700     -4.830635      6.066954
  C      -7.908795     -5.572208      4.742867
  C      -7.016083     -4.911467      3.660683
  C      -7.551129     -5.299892      2.244674
  C      -9.006466     -4.838290      1.953813
  C      -9.023260     -4.481013      0.462315
  C      -7.651108     -3.833514      0.250083
  C      -6.705951     -4.722594      1.073310
  C      -7.092093     -3.378580      3.846653
  C      -1.395257    -10.266389      9.811568
  C      -1.988758     -8.887132      9.532659
  C      -2.390697     -8.724018      8.056429
  N      -3.016818     -7.466659      7.680302
  C      -4.391605     -7.296991      8.173449
  C      -4.653743     -5.854930      8.602412
  C      -4.191312     -4.867957      7.533036
  C      -2.723969     -5.089648      7.039936
  C      -1.869912     -3.822304      7.332857
  C      -1.916492     -3.270616      8.792447
  C      -0.467321     -2.859765      9.144635
  C       0.247083     -2.758198      7.789862
  C      -0.368665     -3.911446      6.994120
  C      -2.172807     -6.293295      7.839453
  H      -1.379421      0.081389     -3.930862
  H      -2.760919     -1.012675     -4.157033
  H      -1.185430     -1.664114     -3.662312
  H      -2.939819      0.221131     -1.958962
  H      -1.366933     -0.414848     -1.468403
  H      -3.834302     -2.128058     -2.132860
  H      -2.257271     -2.760281     -1.633692
  H      -4.155658      0.103862      0.053594
  H      -5.269832     -1.133119     -0.590272
  H      -5.787567     -0.457204      1.797187
  H      -5.452879     -2.189615      1.616424
  H      -3.468589     -0.071466      2.585171
  H      -4.251618     -1.291185      3.602680
  H      -1.937064     -2.111338      4.241295
  H      -0.902550      0.120443      2.434815
  H      -1.652685      0.239537      4.038284
  H       1.029270      0.309440      3.967381
  H       0.300801     -0.876936      5.074058
  H       1.302112     -1.390294      2.224032
  H       1.794131     -2.269340      3.681930
  H      -0.241031     -3.539609      3.694735
  H      -0.265610     -3.134384      1.985718
  H      -1.448343     -2.353671      0.494862
  H      -1.913093     -0.693229      0.857001
  H      -9.283418      1.077432      5.075405
  H     -10.045425      0.643829      3.530837
  H     -11.038131      0.812843      4.995413
  H      -9.935489     -1.182909      6.012501
  H     -10.649078     -1.628371      4.457773
  H      -7.690338     -0.951362      4.943572
  H      -8.410587     -1.261064      3.348705
  H      -9.328649     -3.323187      6.329042
  H      -7.680946     -2.704620      6.569354
  H      -6.714405     -4.818652      6.348750
  H      -8.310696     -5.354995      6.872226
  H      -7.628037     -6.628819      4.859024
  H      -8.957770     -5.554014      4.412312
  H      -7.538606     -6.398749      2.178805
  H      -9.746266     -5.608421      2.214459
  H      -9.244897     -3.946770      2.553722
  H      -9.101869     -5.394643     -0.151544
  H      -9.864073     -3.826306      0.188717
  H      -7.662152     -2.809059      0.659576
  H      -7.356634     -3.757263     -0.806792
  H      -5.822843     -4.186573      1.446077
  H      -6.328821     -5.542975      0.443371
  H      -6.175170     -3.041157      4.365339
  H      -7.084375     -2.881437      2.867588
  H      -2.120504    -11.063066      9.583831
  H      -1.096361    -10.376910     10.863753
  H      -0.503569    -10.445272      9.190534
  H      -2.870163     -8.722102     10.174350
  H      -1.258787     -8.105431      9.798734
  H      -1.490105     -8.856697      7.428814
  H      -3.081968     -9.540590      7.781404
  H      -4.593092     -7.972424      9.026255
  H      -5.103794     -7.575617      7.372064
  H      -4.150602     -5.652884      9.562271
  H      -5.731924     -5.725283      8.786611
  H      -4.837765     -4.986538      6.653835
  H      -4.330669     -3.838177      7.889476
  H      -2.291425     -3.055930      6.664530
  H      -2.299749     -4.013976      9.505893
  H      -2.594868     -2.406470      8.856165
  H      -0.416303     -1.931399      9.731481
  H       0.011352     -3.648915      9.746851
  H       1.342591     -2.814757      7.871182
  H       0.001273     -1.799333      7.301825
  H       0.066094     -4.863818      7.340737
  H      -0.181905     -3.840454      5.913991
  H      -2.052584     -5.972359      8.895484
  H      -1.160123     -6.566029      7.514634
  N      -4.077692     -2.852467      5.196644
  N      -4.625150     -1.900840      5.957808
  H      -5.569337     -2.096151      6.317779
  H      -4.008263     -1.526889      6.683211
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654018968724
  N      -3.167013     -3.489783      2.458564
  C      -2.908140     -4.443376      1.374117
  C      -2.284778     -5.716076      1.915086
  N      -3.110168     -6.248796      3.014231
  C      -4.307581     -6.982857      2.557355
  C      -5.385699     -6.784660      3.610160
  N      -5.592536     -5.343870      3.813602
  Mo     -3.878322     -4.325402      4.162500
  N      -2.777437     -5.359502      5.574292
  C      -1.705351     -6.157360      4.998163
  C      -2.312002     -7.067068      3.950775
  H      -1.207903     -6.798277      5.739771
  H      -0.900308     -5.540815      4.544366
  H      -2.985993     -7.766709      4.462495
  H      -1.552656     -7.651830      3.398683
  H      -6.301422     -7.304864      3.290424
  H      -5.068702     -7.262235      4.556979
  H      -4.645841     -6.550411      1.606786
  H      -4.068986     -8.049763      2.389101
  H      -2.230103     -4.043996      0.610650
  H      -3.843686     -4.682851      0.834599
  H      -1.297550     -5.478275      2.336437
  H      -2.152097     -6.474656      1.118949
  C      -1.894088     -0.799465     -3.539573
  C      -2.278546     -0.631209     -2.071145
  C      -2.962534     -1.893558     -1.520331
  N      -3.394635     -1.878070     -0.128040
  C      -4.486672     -0.954128      0.153003
  C      -5.002916     -1.182816      1.568269
  C      -3.874567     -1.090992      2.589996
  C      -2.720791     -2.068236      2.272652
  C      -1.533804     -1.817686      3.244489
  C      -0.989384     -0.380799      3.391389
  C       0.388964     -0.593236      4.024895
  C       0.948784     -1.782318      3.232863
  C      -0.274473     -2.694811      2.983239
  C      -2.301422     -1.727128      0.824255
  C     -10.099718      0.429592      4.636034
  C      -9.874514     -1.051265      4.936918
  C      -8.515484     -1.528356      4.430525
  N      -8.308109     -2.965494      4.551106
  C      -8.300536     -3.412463      5.943804
  C      -7.771534     -4.851010      6.061218
  C      -7.905065     -5.584636      4.732711
  C      -7.013038     -4.915025      3.655094
  C      -7.544160     -5.299929      2.236508
  C      -9.000085     -4.840594      1.944187
  C      -9.014212     -4.475550      0.454433
  C      -7.642714     -3.825130      0.248508
  C      -6.698026     -4.718060      1.068182
  C      -7.093816     -3.383705      3.850337
  C      -1.440723    -10.221916      9.890013
  C      -2.029234     -8.848152      9.575724
  C      -2.393597     -8.707741      8.087518
  N      -3.011250     -7.457297      7.676434
  C      -4.397811     -7.280172      8.133478
  C      -4.655885     -5.844652      8.583972
  C      -4.179830     -4.843578      7.533752
  C      -2.717829     -5.080426      7.032624
  C      -1.851126     -3.819596      7.318225
  C      -1.880438     -3.273378      8.781519
  C      -0.416574     -2.936884      9.144201
  C       0.291478     -2.806031      7.789545
  C      -0.352995     -3.922246      6.964189
  C      -2.170549     -6.282195      7.836288
  H      -1.395952      0.097045     -3.935415
  H      -2.781984     -0.990986     -4.162134
  H      -1.207713     -1.650140     -3.674260
  H      -2.951268      0.234195     -1.958868
  H      -1.378588     -0.407564     -1.475388
  H      -3.851039     -2.113617     -2.138118
  H      -2.273286     -2.749381     -1.644801
  H      -4.168676      0.110597      0.049907
  H      -5.284491     -1.128608     -0.587187
  H      -5.788705     -0.446869      1.802268
  H      -5.460195     -2.180051      1.621262
  H      -3.467437     -0.065538      2.578255
  H      -4.247666     -1.282908      3.600781
  H      -1.934265     -2.098499      4.231870
  H      -0.866775      0.108843      2.410799
  H      -1.649236      0.255441      3.997339
  H       1.033084      0.297422      3.984529
  H       0.269376     -0.870540      5.086187
  H       1.351513     -1.419403      2.273355
  H       1.768108     -2.300117      3.752184
  H      -0.265098     -3.558652      3.662860
  H      -0.254619     -3.107484      1.965039
  H      -1.454645     -2.338404      0.479687
  H      -1.925593     -0.682246      0.849937
  H      -9.320659      1.052130      5.102297
  H     -10.074114      0.622501      3.552574
  H     -11.072581      0.772678      5.015218
  H      -9.955538     -1.220000      6.022246
  H     -10.660909     -1.661206      4.462633
  H      -7.709161     -0.962403      4.959305
  H      -8.423879     -1.271014      3.361610
  H      -9.327200     -3.348837      6.334933
  H      -7.679446     -2.727068      6.573319
  H      -6.709410     -4.838328      6.340304
  H      -8.303572     -5.381270      6.864513
  H      -7.622981     -6.641555      4.841806
  H      -8.954232     -5.565398      4.402955
  H      -7.528642     -6.398534      2.168794
  H      -9.738189     -5.614082      2.199215
  H      -9.241416     -3.952227      2.547361
  H      -9.091133     -5.385737     -0.164677
  H      -9.855446     -3.820343      0.183356
  H      -7.656123     -2.803307      0.664645
  H      -7.346029     -3.741537     -0.807254
  H      -5.813548     -4.185091      1.442003
  H      -6.323259     -5.536750      0.434515
  H      -6.177921     -3.047897      4.371709
  H      -7.085986     -2.881460      2.873799
  H      -2.157677    -11.023502      9.653506
  H      -1.170977    -10.317080     10.951497
  H      -0.531759    -10.407283      9.296621
  H      -2.927196     -8.676040     10.192124
  H      -1.307856     -8.061143      9.849344
  H      -1.477210     -8.848616      7.485006
  H      -3.076496     -9.529608      7.807709
  H      -4.628683     -7.969903      8.966276
  H      -5.091943     -7.534100      7.308115
  H      -4.159482     -5.661344      9.551162
  H      -5.734871     -5.712139      8.761551
  H      -4.830336     -4.933837      6.654220
  H      -4.301340     -3.819326      7.912054
  H      -2.272578     -3.049168      6.655084
  H      -2.308632     -3.996934      9.489608
  H      -2.512000     -2.374059      8.843130
  H      -0.325541     -2.038602      9.771644
  H       0.032548     -3.771996      9.706150
  H       1.386198     -2.886408      7.860177
  H       0.060287     -1.827186      7.335002
  H       0.069030     -4.891647      7.277065
  H      -0.175968     -3.822289      5.885079
  H      -2.053820     -5.957801      8.891213
  H      -1.156663     -6.554595      7.513910
  N      -4.072705     -2.847835      5.189649
  N      -4.617586     -1.901732      5.959171
  H      -5.553614     -2.106217      6.334903
  H      -3.993285     -1.524537      6.676520
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654122088770
  N      -3.168897     -3.484356      2.448646
  C      -2.901644     -4.437911      1.365540
  C      -2.276143     -5.708583      1.908511
  N      -3.104021     -6.242148      3.005338
  C      -4.300487     -6.975931      2.545565
  C      -5.376759     -6.783337      3.600664
  N      -5.587832     -5.344386      3.807390
  Mo     -3.874246     -4.320160      4.154010
  N      -2.779925     -5.359922      5.566948
  C      -1.707170     -6.161983      4.996792
  C      -2.309297     -7.064276      3.941403
  H      -1.222925     -6.809840      5.740975
  H      -0.893530     -5.548447      4.554143
  H      -2.984958     -7.767385      4.446071
  H      -1.547498     -7.646059      3.389818
  H      -6.291247     -7.306174      3.281333
  H      -5.056443     -7.261178      4.546265
  H      -4.640574     -6.540292      1.597172
  H      -4.060285     -8.041795      2.373161
  H      -2.224548     -4.035209      0.603536
  H      -3.835405     -4.680344      0.824266
  H      -1.291033     -5.469192      2.333866
  H      -2.139404     -6.467681      1.113613
  C      -1.915165     -0.777448     -3.546260
  C      -2.294187     -0.615175     -2.075879
  C      -2.979539     -1.878375     -1.528434
  N      -3.407398     -1.867668     -0.134486
  C      -4.499896     -0.945671      0.152164
  C      -5.008209     -1.173392      1.570476
  C      -3.874763     -1.083463      2.586150
  C      -2.723092     -2.062030      2.263308
  C      -1.532663     -1.811669      3.230033
  C      -0.978367     -0.378821      3.368721
  C       0.381271     -0.599557      4.038617
  C       0.950021     -1.803403      3.274329
  C      -0.279125     -2.695183      2.972550
  C      -2.310706     -1.715274      0.813822
  C     -10.136704      0.392135      4.662366
  C      -9.896793     -1.088625      4.951261
  C      -8.531547     -1.548216      4.445193
  N      -8.312024     -2.983778      4.557712
  C      -8.298843     -3.439018      5.948010
  C      -7.765507     -4.876927      6.054479
  C      -7.899714     -5.600814      4.720668
  C      -7.008832     -4.920289      3.648538
  C      -7.535158     -5.301158      2.226917
  C      -8.991943     -4.845050      1.932855
  C      -9.003030     -4.470585      0.445280
  C      -7.632555     -3.816253      0.246977
  C      -6.688119     -4.713568      1.062231
  C      -7.095714     -3.390980      3.854977
  C      -1.502474    -10.166473      9.983644
  C      -2.081647     -8.799166      9.626810
  C      -2.401998     -8.686706      8.126234
  N      -3.006600     -7.444516      7.673413
  C      -4.405331     -7.256144      8.087810
  C      -4.657495     -5.828305      8.562585
  C      -4.164585     -4.812844      7.534095
  C      -2.709560     -5.069145      7.023197
  C      -1.826718     -3.816867      7.298981
  C      -1.834109     -3.276307      8.766014
  C      -0.356761     -3.030557      9.137901
  C       0.345722     -2.866465      7.785042
  C      -0.332734     -3.937021      6.926899
  C      -2.167898     -6.268572      7.832477
  H      -1.414050      0.118777     -3.938844
  H      -2.805728     -0.961460     -4.167181
  H      -1.233265     -1.630569     -3.687698
  H      -2.963665      0.251810     -1.956983
  H      -1.391504     -0.397478     -1.482169
  H      -3.870140     -2.094101     -2.144401
  H      -2.291748     -2.734589     -1.658083
  H      -4.184107      0.119397      0.046417
  H      -5.301568     -1.122354     -0.583261
  H      -5.790053     -0.434562      1.808623
  H      -5.468787     -2.168549      1.626855
  H      -3.466314     -0.058601      2.570622
  H      -4.243227     -1.273416      3.598762
  H      -1.931256     -2.084001      4.220932
  H      -0.825403      0.094779      2.384497
  H      -1.644589      0.273251      3.950178
  H       1.036422      0.283239      4.004897
  H       0.232008     -0.862658      5.099753
  H       1.406262     -1.454570      2.334055
  H       1.733078     -2.335472      3.833560
  H      -0.292369     -3.579531      3.624658
  H      -0.240606     -3.075146      1.942295
  H      -1.461927     -2.319157      0.461958
  H      -1.940542     -0.668516      0.842649
  H      -9.366286      1.019004      5.136994
  H     -10.109294      0.595081      3.580849
  H     -11.114537      0.721278      5.041021
  H      -9.979419     -1.267660      6.034812
  H     -10.675022     -1.702864      4.469231
  H      -7.732075     -0.977298      4.978831
  H      -8.440451     -1.284491      3.377875
  H      -9.324394     -3.381318      6.342772
  H      -7.676513     -2.755549      6.578151
  H      -6.702341     -4.863278      6.330118
  H      -8.293787     -5.414410      6.855357
  H      -7.615787     -6.657984      4.821108
  H      -8.949179     -5.580515      4.392104
  H      -7.515648     -6.399435      2.157078
  H      -9.727686     -5.622800      2.181088
  H      -9.237028     -3.960592      2.539938
  H      -9.077681     -5.376550     -0.180188
  H      -9.844991     -3.815035      0.177342
  H      -7.649144     -2.797713      0.671194
  H      -7.333270     -3.723612     -0.807365
  H      -5.802067     -4.184095      1.437195
  H      -6.316117     -5.530108      0.424021
  H      -6.181003     -3.056949      4.379352
  H      -7.088129     -2.882622      2.881508
  H      -2.210884    -10.972991      9.738467
  H      -1.266969    -10.242726     11.054709
  H      -0.574797    -10.361152      9.423224
  H      -2.997607     -8.616923     10.213099
  H      -1.369055     -8.006765      9.907622
  H      -1.468449     -8.839013      7.553539
  H      -3.076523     -9.513995      7.842500
  H      -4.670857     -7.960967      8.896198
  H      -5.077450     -7.480344      7.235700
  H      -4.168883     -5.666789      9.537692
  H      -5.737181     -5.691057      8.732423
  H      -4.819429     -4.870153      6.655069
  H      -4.264241     -3.795543      7.936831
  H      -2.247292     -3.041614      6.641594
  H      -2.314099     -3.971592      9.469020
  H      -2.406245     -2.337621      8.825178
  H      -0.219048     -2.171944      9.810749
  H       0.053282     -3.916214      9.650533
  H       1.438669     -2.975457      7.842760
  H       0.133783     -1.865861      7.369891
  H       0.072210     -4.925199      7.200299
  H      -0.166028     -3.803555      5.850230
  H      -2.053940     -5.939280      8.885633
  H      -1.153307     -6.542397      7.512248
  N      -4.066196     -2.842458      5.181242
  N      -4.607476     -1.902633      5.960554
  H      -5.532703     -2.118412      6.356043
  H      -3.974013     -1.521325      6.667629
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654174490460
  N      -3.169260     -3.477546      2.440240
  C      -2.894239     -4.429905      1.357331
  C      -2.266904     -5.699492      1.900438
  N      -3.095577     -6.234368      2.996086
  C      -4.291104     -6.968818      2.534707
  C      -5.364430     -6.783439      3.593573
  N      -5.580707     -5.346725      3.804628
  Mo     -3.868438     -4.314779      4.147046
  N      -2.781721     -5.362760      5.560079
  C      -1.705698     -6.164430      4.993891
  C      -2.301797     -7.059881      3.930178
  H      -1.230993     -6.817713      5.739295
  H      -0.887065     -5.550364      4.561217
  H      -2.977103     -7.768740      4.427182
  H      -1.536734     -7.636267      3.377743
  H      -6.277553     -7.309601      3.275424
  H      -5.039244     -7.261710      4.537296
  H      -4.634540     -6.529656      1.589244
  H      -4.048506     -8.033305      2.357214
  H      -2.217811     -4.023242      0.597251
  H      -3.826195     -4.674338      0.813847
  H      -1.282729     -5.460081      2.328037
  H      -2.128231     -6.458542      1.105903
  C      -1.933436     -0.756848     -3.551832
  C      -2.307794     -0.600387     -2.079758
  C      -2.994052     -1.864703     -1.535726
  N      -3.418956     -1.858698     -0.140515
  C      -4.513578     -0.940178      0.150253
  C      -5.014563     -1.166038      1.571490
  C      -3.876849     -1.075447      2.581761
  C      -2.725773     -2.054100      2.255142
  C      -1.532489     -1.801349      3.217248
  C      -0.970375     -0.371157      3.344188
  C       0.376920     -0.594692      4.037763
  C       0.949265     -1.814096      3.299672
  C      -0.284230     -2.690203      2.963549
  C      -2.319599     -1.703209      0.804619
  C     -10.172421      0.352117      4.696452
  C      -9.917565     -1.129038      4.968994
  C      -8.545930     -1.569687      4.462941
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  C      -7.891316     -5.617574      4.712762
  C      -7.002139     -4.926937      3.645251
  C      -7.523974     -5.304700      2.220981
  C      -8.982139     -4.853232      1.925546
  C      -8.990992     -4.468568      0.440356
  C      -7.622188     -3.809036      0.249852
  C      -6.677094     -4.710566      1.059653
  C      -7.095377     -3.399441      3.861958
  C      -1.587007    -10.117185     10.076514
  C      -2.151251     -8.755862      9.675727
  C      -2.416954     -8.668994      8.162847
  N      -3.003342     -7.434861      7.666774
  C      -4.414653     -7.233963      8.030222
  C      -4.661285     -5.816480      8.535581
  C      -4.147028     -4.783166      7.535404
  C      -2.699943     -5.060876      7.014312
  C      -1.799316     -3.818039      7.279665
  C      -1.789798     -3.276385      8.747345
  C      -0.306153     -3.105046      9.127844
  C       0.399450     -2.926961      7.779067
  C      -0.308165     -3.959829      6.898271
  C      -2.166217     -6.259047      7.828823
  H      -1.429056      0.138992     -3.941005
  H      -2.826242     -0.933367     -4.171631
  H      -1.255964     -1.612392     -3.699560
  H      -2.974403      0.267908     -1.954751
  H      -1.402693     -0.388075     -1.487884
  H      -3.886036     -2.077067     -2.150536
  H      -2.306805     -2.720691     -1.669649
  H      -4.201740      0.125655      0.040951
  H      -5.318356     -1.121113     -0.580689
  H      -5.793354     -0.424746      1.812176
  H      -5.477601     -2.159532      1.632598
  H      -3.468366     -0.050701      2.561718
  H      -4.240958     -1.262835      3.596186
  H      -1.929006     -2.064561      4.211675
  H      -0.797497      0.086635      2.355872
  H      -1.639072      0.294701      3.906734
  H       1.040415      0.281771      4.002035
  H       0.209401     -0.840574      5.100244
  H       1.445674     -1.482175      2.374060
  H       1.702785     -2.354581      3.890524
  H      -0.312769     -3.587094      3.597355
  H      -0.234105     -3.048505      1.926115
  H      -1.468378     -2.299781      0.446736
  H      -1.955384     -0.654519      0.835483
  H      -9.412405      0.981997      5.183629
  H     -10.140777      0.568978      3.617809
  H     -11.156234      0.665369      5.073043
  H     -10.002508     -1.321631      6.050028
  H     -10.687031     -1.746165      4.476790
  H      -7.753687     -0.992923      5.000982
  H      -8.456047     -1.299761      3.397132
  H      -9.314131     -3.411976      6.357241
  H      -7.664462     -2.783964      6.584120
  H      -6.689737     -4.888348      6.322084
  H      -8.278052     -5.447041      6.850844
  H      -7.605902     -6.675011      4.804646
  H      -8.941366     -5.595856      4.386349
  H      -7.499203     -6.402648      2.149483
  H      -9.714685     -5.635925      2.166953
  H      -9.231523     -3.973009      2.536730
  H      -9.063047     -5.369842     -0.192088
  H      -9.834333     -3.813170      0.176360
  H      -7.642833     -2.794291      0.683080
  H      -7.320508     -3.706125     -0.802901
  H      -5.789365     -4.184476      1.435380
  H      -6.307931     -5.524450      0.416257
  H      -6.181247     -3.066975      4.388242
  H      -7.089252     -2.885851      2.891040
  H      -2.286146    -10.927514      9.817759
  H      -1.392676    -10.176056     11.156855
  H      -0.638808    -10.321301      9.555248
  H      -3.087910     -8.563908     10.225169
  H      -1.448705     -7.959211      9.969357
  H      -1.463497     -8.831789      7.626925
  H      -3.081290     -9.501082      7.869630
  H      -4.720722     -7.957060      8.806383
  H      -5.057874     -7.421218      7.147134
  H      -4.183427     -5.682594      9.520227
  H      -5.741879     -5.673554      8.695025
  H      -4.805252     -4.798940      6.657273
  H      -4.220868     -3.776270      7.968585
  H      -2.214403     -3.039496      6.623178
  H      -2.313442     -3.941242      9.448605
  H      -2.309755     -2.307192      8.798927
  H      -0.133220     -2.276458      9.829595
  H       0.066134     -4.024901      9.608400
  H       1.489360     -3.064909      7.831026
  H       0.211743     -1.911260      7.389502
  H       0.076778     -4.962383      7.145912
  H      -0.144824     -3.805225      5.824341
  H      -2.057429     -5.926016      8.880729
  H      -1.150281     -6.534616      7.512681
  N      -4.057008     -2.837876      5.174566
  N      -4.588742     -1.900105      5.962177
  H      -5.499713     -2.126149      6.384456
  H      -3.941729     -1.513024      6.653954
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654234460589
  N      -3.165451     -3.473920      2.446090
  C      -2.890019     -4.423710      1.361115
  C      -2.263913     -5.695062      1.901480
  N      -3.090816     -6.231918      2.997643
  C      -4.286202     -6.967591      2.537315
  C      -5.358939     -6.783636      3.597684
  N      -5.576234     -5.347000      3.809618
  Mo     -3.865013     -4.314167      4.152006
  N      -2.779968     -5.366970      5.564480
  C      -1.699604     -6.160214      4.993944
  C      -2.293534     -7.056790      3.929647
  H      -1.217234     -6.810770      5.736807
  H      -0.887480     -5.539673      4.558526
  H      -2.966016     -7.768893      4.425834
  H      -1.527328     -7.629758      3.375178
  H      -6.271904     -7.310610      3.280809
  H      -5.032051     -7.261974      4.540681
  H      -4.630684     -6.528393      1.592349
  H      -4.042577     -8.031798      2.359169
  H      -2.210704     -4.016038      0.603553
  H      -3.820727     -4.665961      0.814563
  H      -1.278325     -5.457765      2.327260
  H      -2.127325     -6.452343      1.104901
  C      -1.940158     -0.767905     -3.552478
  C      -2.314949     -0.607648     -2.080858
  C      -2.995929     -1.872821     -1.532381
  N      -3.421150     -1.863941     -0.137403
  C      -4.519529     -0.949085      0.150291
  C      -5.020328     -1.172806      1.571897
  C      -3.883874     -1.075051      2.583029
  C      -2.728494     -2.049269      2.259101
  C      -1.536391     -1.789563      3.221534
  C      -0.980504     -0.355750      3.341813
  C       0.378400     -0.568517      4.015901
  C       0.946754     -1.788398      3.275305
  C      -0.285693     -2.675518      2.968407
  C      -2.322640     -1.702584      0.807747
  C     -10.160096      0.364270      4.681572
  C      -9.908081     -1.116850      4.957328
  C      -8.536425     -1.561513      4.454309
  N      -8.304956     -2.995218      4.564492
  C      -8.282143     -3.451861      5.954515
  C      -7.748613     -4.890377      6.055014
  C      -7.886942     -5.610145      4.719185
  C      -6.997497     -4.925016      3.648379
  C      -7.522113     -5.306317      2.225998
  C      -8.980548     -4.854752      1.932262
  C      -8.992582     -4.474381      0.445932
  C      -7.623983     -3.815698      0.250676
  C      -6.677529     -4.714753      1.061592
  C      -7.089084     -3.395939      3.858543
  C      -1.599419    -10.139652     10.068170
  C      -2.161182     -8.776444      9.670266
  C      -2.421107     -8.683525      8.156581
  N      -3.006114     -7.447576      7.663450
  C      -4.417869     -7.247130      8.025438
  C      -4.664669     -5.830949      8.535424
  C      -4.146878     -4.793335      7.540959
  C      -2.699553     -5.070326      7.020071
  C      -1.799381     -3.827479      7.290981
  C      -1.792569     -3.289638      8.759673
  C      -0.311260     -3.087303      9.135820
  C       0.395127     -2.922515      7.785229
  C      -0.307319     -3.966280      6.913217
  C      -2.167968     -6.272925      7.830266
  H      -1.438716      0.128307     -3.944718
  H      -2.832301     -0.949507     -4.171831
  H      -1.259718     -1.621660     -3.697265
  H      -2.984961      0.258488     -1.958868
  H      -1.410456     -0.389485     -1.490068
  H      -3.887088     -2.091137     -2.146474
  H      -2.305093     -2.726373     -1.663434
  H      -4.212149      0.117762      0.037991
  H      -5.323352     -1.135391     -0.580423
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  H      -5.479040     -2.168272      1.636614
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  H      -4.248034     -1.262490      3.597608
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  H      -0.824836      0.102686      2.351094
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  H       1.035886      0.311879      3.965982
  H       0.228889     -0.810233      5.081891
  H       1.422718     -1.458715      2.338131
  H       1.715815     -2.318930      3.855151
  H      -0.302693     -3.560849      3.618998
  H      -0.248074     -3.052718      1.937106
  H      -1.470178     -2.299325      0.452517
  H      -1.959976     -0.653305      0.834367
  H      -9.401244      0.994230      5.170528
  H     -10.124375      0.579485      3.602676
  H     -11.144950      0.679351      5.054055
  H      -9.995453     -1.307075      6.038552
  H     -10.677764     -1.733676      4.465003
  H      -7.743730     -0.983871      4.990803
  H      -8.445053     -1.295099      3.387656
  H      -9.304440     -3.393753      6.357077
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  H      -6.683752     -4.875620      6.324900
  H      -8.272660     -5.430209      6.857006
  H      -7.601894     -6.667367      4.815306
  H      -8.937023     -5.589299      4.392815
  H      -7.498140     -6.404454      2.156535
  H      -9.713378     -5.635922      2.177769
  H      -9.228144     -3.972350      2.541249
  H      -9.066505     -5.377348     -0.183915
  H      -9.836256     -3.819351      0.181911
  H      -7.643697     -2.799568      0.680498
  H      -7.324553     -3.716763     -0.803095
  H      -5.789816     -4.187179      1.435325
  H      -6.308099     -5.529699      0.419729
  H      -6.173618     -3.061547      4.381944
  H      -7.084867     -2.886969      2.885173
  H      -2.299079    -10.948284      9.805367
  H      -1.407324    -10.202212     11.148752
  H      -0.650458    -10.343468      9.548052
  H      -3.100024     -8.585928     10.216642
  H      -1.459267     -7.981371      9.969679
  H      -1.465437     -8.843702      7.623774
  H      -3.083824     -9.514773      7.857235
  H      -4.724763     -7.973200      8.798591
  H      -5.060122     -7.431646      7.141202
  H      -4.188653     -5.701954      9.521558
  H      -5.745451     -5.687095      8.693064
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  H      -2.214928     -3.046669      6.637030
  H      -2.298699     -3.968108      9.460899
  H      -2.334055     -2.332613      8.816490
  H      -0.152505     -2.242911      9.821861
  H       0.075526     -3.991249      9.634833
  H       1.485354     -3.056859      7.840497
  H       0.205954     -1.911662      7.384204
  H       0.080679     -4.964926      7.171413
  H      -0.141656     -3.820923      5.838264
  H      -2.059849     -5.943613      8.883782
  H      -1.151824     -6.548798      7.514867
  N      -4.055130     -2.840454      5.181119
  N      -4.583231     -1.897731      5.965572
  H      -5.495158     -2.121552      6.387673
  H      -3.935307     -1.513268      6.658515
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654290278308
  N      -3.163089     -3.471932      2.447132
  C      -2.885948     -4.420600      1.361596
  C      -2.260369     -5.692512      1.901590
  N      -3.087144     -6.230830      2.997089
  C      -4.282070     -6.966633      2.536003
  C      -5.353754     -6.784917      3.597842
  N      -5.571744     -5.348780      3.810952
  Mo     -3.861712     -4.314260      4.153202
  N      -2.780219     -5.371448      5.567007
  C      -1.698304     -6.162359      4.995276
  C      -2.290020     -7.056888      3.928193
  H      -1.216558     -6.814180      5.737281
  H      -0.886698     -5.539953      4.561698
  H      -2.962155     -7.771237      4.421625
  H      -1.522666     -7.627804      3.373208
  H      -6.266621     -7.312777      3.282468
  H      -5.024872     -7.263383      4.539922
  H      -4.627190     -6.526044      1.592013
  H      -4.037667     -8.030380      2.356139
  H      -2.204475     -4.012958      0.605803
  H      -3.815456     -4.662139      0.812544
  H      -1.274784     -5.455653      2.327793
  H      -2.123302     -6.448896      1.104255
  C      -1.949694     -0.762799     -3.552259
  C      -2.322130     -0.602780     -2.079995
  C      -3.001460     -1.868398     -1.530716
  N      -3.424733     -1.860335     -0.135236
  C      -4.523164     -0.946255      0.154338
  C      -5.021480     -1.170845      1.576503
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  C      -1.535228     -1.786701      3.221800
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  C       0.383845     -0.560298      4.002193
  C       0.948659     -1.779035      3.256768
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  C      -2.325208     -1.698420      0.808544
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  C      -6.993139     -4.926911      3.649591
  C      -7.517989     -5.309048      2.227346
  C      -8.977578     -4.861351      1.933481
  C      -8.990293     -4.479554      0.447402
  C      -7.623197     -3.817208      0.253167
  C      -6.675043     -4.715504      1.062749
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  C      -1.636822    -10.136453     10.092546
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  N      -3.005568     -7.453994      7.655310
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  C      -4.669395     -5.840500      8.523733
  C      -4.139625     -4.789807      7.548880
  C      -2.695607     -5.073706      7.022427
  C      -1.790348     -3.833531      7.291997
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  C      -0.297772     -3.071778      9.126916
  C       0.403738     -2.921433      7.771810
  C      -0.299232     -3.976321      6.913967
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  H      -1.448707      0.133409     -3.945098
  H      -2.842687     -0.944179     -4.170442
  H      -1.269496     -1.616556     -3.698199
  H      -2.992143      0.263155     -1.956756
  H      -1.416616     -0.384352     -1.490863
  H      -3.893489     -2.087236     -2.143410
  H      -2.310257     -2.721432     -1.663165
  H      -4.216647      0.120801      0.041788
  H      -5.328260     -1.132801     -0.574949
  H      -5.803807     -0.432618      1.815519
  H      -5.479630     -2.166517      1.641701
  H      -3.479481     -0.047788      2.567892
  H      -4.247792     -1.263495      3.601342
  H      -1.929554     -2.050733      4.216648
  H      -0.836414      0.109130      2.350085
  H      -1.643833      0.307915      3.919271
  H       1.038137      0.322042      3.945235
  H       0.245461     -0.801697      5.069659
  H       1.413137     -1.448739      2.314088
  H       1.726033     -2.305797      3.828850
  H      -0.292700     -3.551822      3.620984
  H      -0.253879     -3.054297      1.935331
  H      -1.472355     -2.293467      0.451614
  H      -1.963929     -0.648757      0.834997
  H      -9.409204      0.989907      5.180303
  H     -10.120330      0.580864      3.605598
  H     -11.150996      0.671093      5.050268
  H     -10.001351     -1.316779      6.033334
  H     -10.676218     -1.737675      4.455314
  H      -7.745168     -0.984318      4.992738
  H      -8.441478     -1.296492      3.387911
  H      -9.301890     -3.397482      6.356821
  H      -7.652239     -2.769505      6.580275
  H      -6.676449     -4.872301      6.325174
  H      -8.263310     -5.430503      6.860759
  H      -7.592127     -6.668664      4.819576
  H      -8.930723     -5.594806      4.396933
  H      -7.491566     -6.407039      2.157405
  H      -9.708466     -5.644570      2.178207
  H      -9.227827     -3.980200      2.543115
  H      -9.062071     -5.381892     -0.183559
  H      -9.835517     -3.826266      0.183988
  H      -7.645565     -2.801903      0.684585
  H      -7.323952     -3.716170     -0.800479
  H      -5.787713     -4.187395      1.436553
  H      -6.304709     -5.529119      0.419753
  H      -6.170227     -3.062027      4.382571
  H      -7.082155     -2.889420      2.885322
  H      -2.331412    -10.947032      9.822392
  H      -1.460758    -10.194596     11.176088
  H      -0.680086    -10.340999      9.587184
  H      -3.143041     -8.585201     10.209541
  H      -1.499156     -7.978293      9.989953
  H      -1.463213     -8.848299      7.646423
  H      -3.084457     -9.520795      7.854216
  H      -4.743633     -7.986256      8.753539
  H      -5.052937     -7.418653      7.100600
  H      -4.200194     -5.728031      9.515123
  H      -5.750782     -5.694627      8.675124
  H      -4.798651     -4.767116      6.671816
  H      -4.196130     -3.794589      8.011095
  H      -2.204450     -3.051304      6.638654
  H      -2.270912     -3.979975      9.465066
  H      -2.333843     -2.345703      8.821204
  H      -0.145627     -2.214505      9.798159
  H       0.100148     -3.962785      9.640213
  H       1.494292     -3.053609      7.825134
  H       0.212193     -1.915443      7.359907
  H       0.089098     -4.971387      7.185240
  H      -0.134204     -3.845274      5.837201
  H      -2.065809     -5.953728      8.885616
  H      -1.150197     -6.554609      7.519709
  N      -4.051729     -2.843927      5.184251
  N      -4.575285     -1.900248      5.970876
  H      -5.486728     -2.125731      6.393252
  H      -3.925593     -1.524970      6.667563
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654346234830
  N      -3.155778     -3.471338      2.453533
  C      -2.873046     -4.417942      1.367761
  C      -2.251558     -5.691346      1.909161
  N      -3.083781     -6.231308      2.999422
  C      -4.278524     -6.963145      2.531477
  C      -5.351967     -6.784333      3.592086
  N      -5.567541     -5.349059      3.811397
  Mo     -3.856930     -4.317357      4.157600
  N      -2.782835     -5.381696      5.575248
  C      -1.702019     -6.174600      5.003291
  C      -2.292374     -7.062731      3.930645
  H      -1.226605     -6.831600      5.744626
  H      -0.886829     -5.553263      4.574937
  H      -2.967873     -7.777613      4.418617
  H      -1.524453     -7.633684      3.376536
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  H      -5.025222     -7.267351      4.532241
  H      -4.620290     -6.517692      1.588607
  H      -4.035131     -8.026447      2.347739
  H      -2.185038     -4.010790      0.617459
  H      -3.798935     -4.657050      0.811326
  H      -1.268183     -5.455490      2.341059
  H      -2.110428     -6.446223      1.111082
  C      -1.969585     -0.765634     -3.550536
  C      -2.339643     -0.602968     -2.077920
  C      -3.011743     -1.870221     -1.523815
  N      -3.431361     -1.861203     -0.127333
  C      -4.532313     -0.950872      0.164068
  C      -5.025657     -1.176279      1.587644
  C      -3.887145     -1.076354      2.596337
  C      -2.728325     -2.044453      2.266438
  C      -1.533575     -1.779450      3.225344
  C      -0.990388     -0.339953      3.343650
  C       0.386804     -0.536730      3.983862
  C       0.950957     -1.749655      3.228852
  C      -0.276685     -2.654703      2.960729
  C      -2.330631     -1.692795      0.813747
  C     -10.158479      0.363961      4.677899
  C      -9.905934     -1.118981      4.942952
  C      -8.529120     -1.559074      4.449582
  N      -8.294934     -2.992116      4.562709
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  C      -6.988257     -4.924587      3.650540
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  C      -8.985288     -4.478493      0.448259
  C      -7.616384     -3.819845      0.252773
  C      -6.670712     -4.719662      1.063426
  C      -7.079109     -3.394504      3.857704
  C      -1.689113    -10.128907     10.139055
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  C      -2.421205     -8.698579      8.171625
  N      -2.989484     -7.472777      7.636092
  C      -4.417252     -7.271780      7.929492
  C      -4.678193     -5.880166      8.496238
  C      -4.129152     -4.795979      7.568692
  C      -2.690280     -5.083540      7.030325
  C      -1.780528     -3.845611      7.297180
  C      -1.753786     -3.310580      8.766723
  C      -0.271986     -3.044999      9.104567
  C       0.407001     -2.907022      7.736277
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  H      -1.473003      0.131474     -3.946875
  H      -2.862922     -0.952416     -4.166565
  H      -1.286107     -1.616953     -3.695280
  H      -3.013158      0.260359     -1.955694
  H      -1.433701     -0.378815     -1.491603
  H      -3.904492     -2.094667     -2.133446
  H      -2.317036     -2.720380     -1.656353
  H      -4.230001      0.117143      0.049328
  H      -5.339193     -1.141144     -0.562283
  H      -5.810373     -0.441103      1.828310
  H      -5.479467     -2.173654      1.654454
  H      -3.485451     -0.048944      2.578949
  H      -4.249301     -1.268973      3.610814
  H      -1.923810     -2.048427      4.220477
  H      -0.862786      0.125220      2.352169
  H      -1.649925      0.311874      3.932805
  H       1.031864      0.351599      3.916592
  H       0.267262     -0.779589      5.053235
  H       1.393516     -1.414726      2.277266
  H       1.745009     -2.266877      3.786427
  H      -0.267092     -3.528967      3.626560
  H      -0.256000     -3.048270      1.935264
  H      -1.474612     -2.281575      0.454361
  H      -1.976556     -0.640672      0.839448
  H      -9.410711      0.992602      5.184995
  H     -10.106743      0.590333      3.601897
  H     -11.150472      0.671523      5.037535
  H     -10.003986     -1.318685      6.021523
  H     -10.669577     -1.733073      4.437977
  H      -7.741778     -0.978193      4.990389
  H      -8.431829     -1.292346      3.383562
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  H      -7.653291     -2.759891      6.580383
  H      -6.665938     -4.857520      6.321872
  H      -8.248653     -5.419926      6.866471
  H      -7.583460     -6.663147      4.826639
  H      -8.924816     -5.592446      4.403281
  H      -7.491859     -6.406412      2.161516
  H      -9.706313     -5.638763      2.181211
  H      -9.221746     -3.975009      2.543062
  H      -9.059659     -5.381460     -0.181450
  H      -9.828828     -3.823369      0.184030
  H      -7.636403     -2.803890      0.682672
  H      -7.317371     -3.721586     -0.801211
  H      -5.781194     -4.194333      1.436038
  H      -6.303292     -5.535352      0.421353
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  H      -1.549795    -10.178286     11.228305
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  H      -3.215599     -8.592965     10.188370
  H      -1.570433     -7.970138     10.029952
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  H      -4.765884     -8.032457      8.648625
  H      -5.018526     -7.408304      7.008247
  H      -4.226696     -5.801810      9.499091
  H      -5.762132     -5.738864      8.632337
  H      -4.787251     -4.713170      6.695160
  H      -4.164163     -3.824126      8.080898
  H      -2.198995     -3.060426      6.649968
  H      -2.210011     -4.013322      9.478294
  H      -2.337233     -2.379796      8.844374
  H      -0.131080     -2.169145      9.753740
  H       0.155509     -3.913345      9.632307
  H       1.499886     -3.023672      7.775444
  H       0.195735     -1.910831      7.310493
  H       0.104957     -4.971875      7.198586
  H      -0.138184     -3.878518      5.826984
  H      -2.078388     -5.975938      8.892100
  H      -1.138473     -6.557478      7.533643
  N      -4.048458     -2.851944      5.195039
  N      -4.567426     -1.910953      5.987965
  H      -5.475195     -2.142381      6.414922
  H      -3.914081     -1.541285      6.684277
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654396119103
  N      -3.152635     -3.477451      2.452646
  C      -2.870981     -4.423877      1.366912
  C      -2.251214     -5.697864      1.909374
  N      -3.086388     -6.238298      2.997084
  C      -4.280634     -6.967984      2.524402
  C      -5.357436     -6.789000      3.581303
  N      -5.569599     -5.353561      3.804194
  Mo     -3.859103     -4.325205      4.154379
  N      -2.786464     -5.387434      5.575239
  C      -1.707346     -6.182231      5.002852
  C      -2.298656     -7.070652      3.930793
  H      -1.231775     -6.839174      5.744227
  H      -0.892048     -5.562036      4.573005
  H      -2.976730     -7.782922      4.419052
  H      -1.531143     -7.644238      3.378753
  H      -6.271396     -7.310608      3.259066
  H      -5.035454     -7.276066      4.521011
  H      -4.618489     -6.520762      1.580845
  H      -4.038164     -8.031374      2.340120
  H      -2.181096     -4.018547      0.617187
  H      -3.796502     -4.662023      0.809267
  H      -1.269081     -5.461513      2.343810
  H      -2.107916     -6.452347      1.111220
  C      -1.952836     -0.763097     -3.544619
  C      -2.324474     -0.601625     -2.072199
  C      -2.999141     -1.868547     -1.520530
  N      -3.420229     -1.860616     -0.124599
  C      -4.517847     -0.946522      0.167559
  C      -5.015479     -1.176005      1.588979
  C      -3.879017     -1.082488      2.600881
  C      -2.721525     -2.051466      2.269602
  C      -1.527653     -1.792180      3.232003
  C      -0.991378     -0.350422      3.363537
  C       0.400346     -0.543623      3.972682
  C       0.956331     -1.741745      3.190021
  C      -0.266741     -2.661178      2.958700
  C      -2.320394     -1.697899      0.818428
  C     -10.146974      0.364268      4.695474
  C      -9.898735     -1.119513      4.960022
  C      -8.524041     -1.563245      4.464461
  N      -8.294288     -2.997454      4.571738
  C      -8.277686     -3.458620      5.960503
  C      -7.731333     -4.892154      6.059933
  C      -7.873413     -5.614264      4.726026
  C      -6.990615     -4.927475      3.650260
  C      -7.521879     -5.303150      2.228985
  C      -8.979700     -4.847544      1.939200
  C      -8.993337     -4.463567      0.453712
  C      -7.623152     -3.807345      0.257764
  C      -6.678059     -4.712081      1.063581
  C      -7.078535     -3.398659      3.865353
  C      -1.691174    -10.126103     10.148527
  C      -2.249532     -8.776791      9.701328
  C      -2.416623     -8.703202      8.173281
  N      -2.986761     -7.480855      7.631082
  C      -4.416264     -7.283900      7.918453
  C      -4.684962     -5.894719      8.487382
  C      -4.135645     -4.806357      7.565022
  C      -2.694731     -5.088546      7.029495
  C      -1.789631     -3.847438      7.294307
  C      -1.769357     -3.301764      8.759298
  C      -0.294297     -2.973767      9.079258
  C       0.378313     -2.864528      7.704577
  C      -0.301689     -3.982205      6.911541
  C      -2.164834     -6.298243      7.831603
  H      -1.455992      0.134386     -3.939848
  H      -2.845650     -0.949595     -4.161546
  H      -1.269092     -1.614250     -3.689221
  H      -2.997206      0.262324     -1.949872
  H      -1.419048     -0.379116     -1.484417
  H      -3.891685     -2.090591     -2.131479
  H      -2.306192     -2.720052     -1.653662
  H      -4.210595      0.120635      0.057712
  H      -5.323821     -1.130189     -0.561508
  H      -5.799962     -0.440985      1.830756
  H      -5.470625     -2.173291      1.649761
  H      -3.475407     -0.055743      2.589812
  H      -4.244190     -1.279460      3.613587
  H      -1.918391     -2.072828      4.223537
  H      -0.888370      0.132286      2.377553
  H      -1.644707      0.286197      3.975847
  H       1.036341      0.351012      3.902767
  H       0.305648     -0.801534      5.041079
  H       1.358018     -1.392058      2.225414
  H       1.777808     -2.251213      3.714050
  H      -0.236795     -3.522718      3.640722
  H      -0.259535     -3.074284      1.940806
  H      -1.466167     -2.290323      0.460649
  H      -1.962351     -0.647112      0.845805
  H      -9.395064      0.990526      5.199433
  H     -10.098527      0.590087      3.619141
  H     -11.136558      0.675381      5.058746
  H      -9.995457     -1.319079      6.038777
  H     -10.665253     -1.731164      4.456394
  H      -7.734476     -0.987302      5.007438
  H      -8.426093     -1.292145      3.399605
  H      -9.303626     -3.411556      6.355621
  H      -7.660675     -2.773119      6.593534
  H      -6.664337     -4.867637      6.322633
  H      -8.245387     -5.434301      6.866751
  H      -7.582386     -6.669939      4.822391
  H      -8.925252     -5.598756      4.404584
  H      -7.502500     -6.401039      2.155205
  H      -9.714272     -5.627403      2.184074
  H      -9.224889     -3.966712      2.551286
  H      -9.070025     -5.364670     -0.178437
  H      -9.835899     -3.805998      0.192414
  H      -7.639968     -2.792649      0.690754
  H      -7.326175     -3.706562     -0.796540
  H      -5.787148     -4.189719      1.437224
  H      -6.312559     -5.525845      0.417982
  H      -6.163111     -3.066392      4.390180
  H      -7.074593     -2.887487      2.893390
  H      -2.362964    -10.948812      9.858145
  H      -1.557724    -10.172235     11.238663
  H      -0.712467    -10.320607      9.682838
  H      -3.224551     -8.595790     10.184046
  H      -1.580621     -7.967179     10.035112
  H      -1.428064     -8.853532      7.701224
  H      -3.047132     -9.547833      7.843254
  H      -4.765628     -8.047947      8.633900
  H      -5.012817     -7.420151      6.994261
  H      -4.235884     -5.817487      9.491447
  H      -5.769619     -5.757310      8.621006
  H      -4.790016     -4.721792      6.689102
  H      -4.176087     -3.835842      8.079479
  H      -2.207272     -3.066766      6.640597
  H      -2.184285     -4.021902      9.478733
  H      -2.393221     -2.398240      8.841198
  H      -0.181186     -2.068638      9.692798
  H       0.164038     -3.804752      9.639674
  H       1.473440     -2.957864      7.745064
  H       0.146388     -1.887061      7.247564
  H       0.109118     -4.952244      7.237713
  H      -0.143961     -3.909030      5.828146
  H      -2.087616     -5.982226      8.892429
  H      -1.137279     -6.557369      7.538608
  N      -4.050895     -2.860600      5.193237
  N      -4.567877     -1.917990      5.985910
  H      -5.481656     -2.142576      6.403376
  H      -3.917158     -1.555344      6.688092
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654485820335
  N      -3.144428     -3.485050      2.455566
  C      -2.860844     -4.429916      1.369650
  C      -2.245054     -5.705213      1.913786
  N      -3.086959     -6.246743      2.995609
  C      -4.279793     -6.972479      2.512981
  C      -5.362816     -6.795008      3.563189
  N      -5.570398     -5.359823      3.792918
  Mo     -3.860145     -4.336777      4.152365
  N      -2.792245     -5.399235      5.578443
  C      -1.714811     -6.196470      5.006147
  C      -2.306153     -7.082514      3.932409
  H      -1.241626     -6.855175      5.747580
  H      -0.898071     -5.577725      4.576710
  H      -2.988723     -7.792121      4.418291
  H      -1.538553     -7.658727      3.383197
  H      -6.276820     -7.311021      3.232587
  H      -5.049094     -7.289255      4.502060
  H      -4.610299     -6.521011      1.568737
  H      -4.038326     -8.035680      2.326565
  H      -2.166107     -4.026164      0.623331
  H      -3.784174     -4.665572      0.807100
  H      -1.265600     -5.468998      2.354339
  H      -2.097364     -6.458730      1.115421
  C      -1.940750     -0.761232     -3.534056
  C      -2.314098     -0.600824     -2.061897
  C      -2.987667     -1.868812     -1.511358
  N      -3.408862     -1.862166     -0.115551
  C      -4.504422     -0.946053      0.178267
  C      -5.004467     -1.179701      1.598234
  C      -3.869057     -1.090642      2.612049
  C      -2.712030     -2.059055      2.278054
  C      -1.517792     -1.803986      3.242041
  C      -0.994224     -0.357595      3.387266
  C       0.422693     -0.538900      3.939846
  C       0.961843     -1.716463      3.117533
  C      -0.250583     -2.661659      2.953797
  C      -2.309326     -1.702446      0.828258
  C     -10.132608      0.360256      4.729107
  C      -9.887439     -1.124494      4.990722
  C      -8.516275     -1.570689      4.488164
  N      -8.290750     -3.006108      4.585813
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  C      -7.725174     -4.910252      6.059382
  C      -7.872292     -5.623913      4.721632
  C      -6.991775     -4.931133      3.647934
  C      -7.528198     -5.294243      2.225678
  C      -8.983939     -4.828605      1.941736
  C      -8.998311     -4.438464      0.458015
  C      -7.625256     -3.787735      0.262632
  C      -6.682904     -4.700494      1.062608
  C      -7.076308     -3.404339      3.874901
  C      -1.738477    -10.110466     10.199763
  C      -2.291910     -8.769761      9.721627
  C      -2.404223     -8.709928      8.188003
  N      -2.968029     -7.498264      7.614577
  C      -4.406747     -7.308657      7.857312
  C      -4.696874     -5.936509      8.455707
  C      -4.138906     -4.823319      7.568770
  C      -2.697627     -5.098356      7.031385
  C      -1.796096     -3.854482      7.290987
  C      -1.774263     -3.297922      8.750594
  C      -0.312207     -2.876148      9.030014
  C       0.343252     -2.808694      7.643390
  C      -0.309531     -3.979993      6.907789
  C      -2.161760     -6.306784      7.831858
  H      -1.446384      0.137742     -3.929066
  H      -2.832646     -0.950596     -4.151484
  H      -1.254289     -1.610334     -3.677962
  H      -2.988474      0.261944     -1.940052
  H      -1.409714     -0.376841     -1.473012
  H      -3.879957     -2.091086     -2.122715
  H      -2.294483     -2.720013     -1.645117
  H      -4.194113      0.120652      0.072272
  H      -5.310056     -1.124895     -0.552371
  H      -5.789539     -0.445975      1.841801
  H      -5.459375     -2.177555      1.653410
  H      -3.465118     -0.064003      2.606242
  H      -4.235771     -1.292044      3.623384
  H      -1.906077     -2.100011      4.229710
  H      -0.936541      0.149221      2.409713
  H      -1.634345      0.254915      4.037078
  H       1.042059      0.366330      3.857867
  H       0.374612     -0.814279      5.007122
  H       1.293954     -1.349403      2.132685
  H       1.826112     -2.209122      3.585952
  H      -0.182115     -3.498588      3.663687
  H      -0.266687     -3.109623      1.950954
  H      -1.455847     -2.296687      0.471598
  H      -1.949774     -0.652109      0.856836
  H      -9.374274      0.983699      5.227008
  H     -10.092373      0.586619      3.652495
  H     -11.118070      0.674542      5.100857
  H      -9.979262     -1.325308      6.069742
  H     -10.658163     -1.733386      4.490141
  H      -7.723052     -1.000723      5.032261
  H      -8.420735     -1.293111      3.424749
  H      -9.302165     -3.437308      6.364467
  H      -7.662012     -2.795565      6.611393
  H      -6.657348     -4.886688      6.318529
  H      -8.235491     -5.458066      6.864851
  H      -7.582881     -6.680718      4.810072
  H      -8.925221     -5.604204      4.403623
  H      -7.515920     -6.391693      2.143744
  H      -9.722579     -5.605289      2.184837
  H      -9.223069     -3.949519      2.558746
  H      -9.079232     -5.336886     -0.177467
  H      -9.838264     -3.776209      0.200155
  H      -7.636699     -2.774779      0.699980
  H      -7.329876     -3.683620     -0.791734
  H      -5.789715     -4.183515      1.438452
  H      -6.320675     -5.512155      0.412478
  H      -6.160181     -3.077417      4.401187
  H      -7.072513     -2.885093      2.907272
  H      -2.391551    -10.941718      9.891509
  H      -1.644592    -10.147011     11.294385
  H      -0.741588    -10.298690      9.771471
  H      -3.285686     -8.592864     10.166136
  H      -1.642313     -7.951801     10.072638
  H      -1.397886     -8.852077      7.752377
  H      -3.012440     -9.564675      7.842563
  H      -4.778607     -8.094191      8.536961
  H      -4.970263     -7.417541      6.909288
  H      -4.261934     -5.881380      9.467548
  H      -5.784166     -5.809397      8.576417
  H      -4.786088     -4.709464      6.691241
  H      -4.179820     -3.867527      8.110058
  H      -2.215525     -3.077805      6.632947
  H      -2.116952     -4.043789      9.481875
  H      -2.456550     -2.439973      8.849897
  H      -0.240121     -1.932226      9.588979
  H       0.195130     -3.646962      9.631776
  H       1.441132     -2.866409      7.677439
  H       0.077560     -1.861317      7.143575
  H       0.122175     -4.924354      7.280915
  H      -0.154648     -3.956130      5.821654
  H      -2.105526     -5.996443      8.895764
  H      -1.126484     -6.551002      7.552744
  N      -4.053049     -2.875054      5.195771
  N      -4.564807     -1.932408      5.991820
  H      -5.484078     -2.148602      6.401326
  H      -3.914512     -1.577253      6.697857
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654533838836
  N      -3.136451     -3.493343      2.458118
  C      -2.849984     -4.436156      1.371664
  C      -2.238743     -5.713236      1.916959
  N      -3.087691     -6.255678      2.992775
  C      -4.279505     -6.976588      2.499959
  C      -5.367842     -6.801402      3.544294
  N      -5.570696     -5.366867      3.782136
  Mo     -3.859985     -4.349357      4.150006
  N      -2.796818     -5.413198      5.580191
  C      -1.722138     -6.214667      5.008115
  C      -2.314337     -7.096396      3.931780
  H      -1.253928     -6.876857      5.749564
  H      -0.902267     -5.598692      4.580395
  H      -3.001817     -7.803480      4.414437
  H      -1.547202     -7.675209      3.384672
  H      -6.282018     -7.311528      3.205460
  H      -5.061941     -7.303575      4.481638
  H      -4.603055     -6.519782      1.555795
  H      -4.039359     -8.039452      2.310214
  H      -2.150391     -4.033253      0.629291
  H      -3.770912     -4.668730      0.803703
  H      -1.261903     -5.478131      2.363904
  H      -2.087186     -6.465774      1.118326
  C      -1.930059     -0.751910     -3.521159
  C      -2.304901     -0.595070     -2.048978
  C      -2.978019     -1.864747     -1.501743
  N      -3.399282     -1.861536     -0.105963
  C      -4.492946     -0.943976      0.190793
  C      -4.994751     -1.182907      1.609328
  C      -3.860088     -1.099369      2.624647
  C      -2.703509     -2.066971      2.286892
  C      -1.508789     -1.816391      3.252204
  C      -0.996904     -0.366057      3.410875
  C       0.441627     -0.535187      3.909564
  C       0.962870     -1.693202      3.050729
  C      -0.235749     -2.662386      2.949264
  C      -2.299857     -1.705494      0.838597
  C     -10.120696      0.352909      4.764188
  C      -9.877310     -1.132787      5.021407
  C      -8.509112     -1.579654      4.511848
  N      -8.286405     -3.015861      4.600300
  C      -8.270588     -3.497179      5.982056
  C      -7.716199     -4.928405      6.059565
  C      -7.869583     -5.634382      4.718525
  C      -6.992203     -4.935611      3.646170
  C      -7.534242     -5.287298      2.223375
  C      -8.988271     -4.812551      1.945822
  C      -9.004253     -4.416273      0.463862
  C      -7.628711     -3.770719      0.268286
  C      -6.688456     -4.691452      1.061611
  C      -7.073376     -3.410899      3.884853
  C      -1.807317    -10.083636     10.268026
  C      -2.349186     -8.753816      9.748054
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  N      -2.939254     -7.515163      7.595037
  C      -4.387677     -7.331739      7.777000
  C      -4.704896     -5.983708      8.414269
  C      -4.136413     -4.839939      7.573909
  C      -2.696060     -5.107932      7.031345
  C      -1.797097     -3.861175      7.282559
  C      -1.772158     -3.290753      8.735430
  C      -0.327417     -2.783542      8.972177
  C       0.314071     -2.759888      7.576619
  C      -0.311869     -3.979367      6.898953
  C      -2.152346     -6.313425      7.830882
  H      -1.437339      0.148838     -3.914213
  H      -2.821201     -0.942086     -4.139457
  H      -1.241709     -1.599319     -3.666075
  H      -2.980318      0.266739     -1.925930
  H      -1.401368     -0.371340     -1.458655
  H      -3.870106     -2.085828     -2.113876
  H      -2.284823     -2.715614     -1.637441
  H      -4.179839      0.122386      0.089361
  H      -5.298507     -1.117666     -0.541157
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  H       0.437641     -0.826293      4.973880
  H       1.228707     -1.311093      2.051236
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  H      -0.129346     -3.475326      3.682396
  H      -0.271396     -3.141400      1.961498
  H      -1.446751     -2.300088      0.481673
  H      -1.939578     -0.655390      0.869829
  H      -9.356963      0.973599      5.257369
  H     -10.087996      0.581199      3.687692
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  H      -9.964407     -1.336086      6.100419
  H     -10.651406     -1.739172      4.522974
  H      -7.712909     -1.014549      5.056784
  H      -8.416422     -1.296038      3.449776
  H      -9.298464     -3.464031      6.374511
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  H      -9.221368     -3.935244      2.567604
  H      -9.089746     -5.311929     -0.174955
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  H      -6.156387     -3.089446      4.412290
  H      -7.069681     -2.883957      2.921400
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  H      -1.766381    -10.107096     11.366262
  H      -0.789007    -10.265850      9.890522
  H      -3.364994     -8.580363     10.141119
  H      -1.724263     -7.925950     10.119898
  H      -1.361488     -8.846893      7.823593
  H      -2.969000     -9.579682      7.847075
  H      -4.788984     -8.144200      8.405652
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  H      -4.288570     -5.958764      9.435207
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  H      -2.045031     -4.053617      9.478609
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  H      -0.296137     -1.807072      9.476447
  H       0.222799     -3.492347      9.610624
  H       1.413444     -2.784742      7.603722
  H       0.018026     -1.844493      7.035992
  H       0.138907     -4.896420      7.316534
  H      -0.158876     -4.003784      5.812523
  H      -2.119649     -6.008949      8.897370
  H      -1.108738     -6.539801      7.566752
  N      -4.052929     -2.890854      5.198636
  N      -4.557920     -1.949987      6.000877
  H      -5.479714     -2.160262      6.407560
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654623399134
  N      -3.138757     -3.489188      2.457910
  C      -2.851546     -4.432184      1.371476
  C      -2.237605     -5.708180      1.915673
  N      -3.085426     -6.250842      2.992233
  C      -4.277167     -6.972453      2.500315
  C      -5.364425     -6.797675      3.545446
  N      -5.569127     -5.363204      3.781506
  Mo     -3.858312     -4.344817      4.150571
  N      -2.793657     -5.409411      5.578141
  C      -1.718968     -6.211536      5.006999
  C      -2.311363     -7.092025      3.930096
  H      -1.252373     -6.874619      5.748571
  H      -0.897861     -5.596210      4.580606
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  H      -6.278041     -7.309492      3.207539
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  H      -1.260521     -5.472548      2.361778
  H      -2.086601     -6.460915      1.117187
  C      -1.946708     -0.751064     -3.525636
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  C      -2.989702     -1.864332     -1.503597
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  N      -2.933383     -7.513162      7.597357
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  H      -1.455056      0.149792     -3.919672
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  H      -3.882871     -2.086060     -2.113742
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  H      -4.190821      0.122482      0.086884
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  H      -4.225316     -1.295363      3.634982
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  H       0.426320     -0.816892      4.971919
  H       1.249688     -1.326057      2.063075
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  H     -11.105547      0.667821      5.138466
  H      -9.961569     -1.331990      6.097708
  H     -10.653002     -1.742965      4.524099
  H      -7.714295     -1.011468      5.047461
  H      -8.421266     -1.297437      3.442412
  H      -9.294652     -3.458504      6.372770
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  H      -6.646566     -4.903967      6.310008
  H      -8.221683     -5.478047      6.861129
  H      -7.582779     -6.689960      4.795767
  H      -8.923332     -5.606815      4.401094
  H      -7.524318     -6.384819      2.134122
  H      -9.726760     -5.588224      2.185943
  H      -9.218555     -3.935524      2.562516
  H      -9.086900     -5.317720     -0.176975
  H      -9.839926     -3.755020      0.205217
  H      -7.633619     -2.762874      0.703275
  H      -7.333402     -3.668182     -0.791589
  H      -5.789857     -4.179800      1.433122
  H      -6.328120     -5.504478      0.405337
  H      -6.155924     -3.086192      4.406509
  H      -7.069749     -2.883029      2.916102
  H      -2.432903    -10.917464      9.946145
  H      -1.776115    -10.096831     11.378803
  H      -0.786841    -10.253863      9.911090
  H      -3.368291     -8.574209     10.143646
  H      -1.729005     -7.916556     10.128976
  H      -1.353890     -8.841332      7.835816
  H      -2.960213     -9.576851      7.853664
  H      -4.785279     -8.144796      8.402163
  H      -4.896342     -7.395246      6.797576
  H      -4.284458     -5.957495      9.436136
  H      -5.791377     -5.871562      8.519044
  H      -4.774957     -4.699820      6.692554
  H      -4.179967     -3.902143      8.141280
  H      -2.212711     -3.086419      6.625316
  H      -2.074564     -4.057569      9.479203
  H      -2.483589     -2.466856      8.854298
  H      -0.269293     -1.867273      9.529661
  H       0.210585     -3.567250      9.623491
  H       1.429370     -2.828026      7.642724
  H       0.051026     -1.855923      7.087726
  H       0.133540     -4.913622      7.294536
  H      -0.157044     -3.979955      5.815047
  H      -2.111691     -6.004446      8.894713
  H      -1.105223     -6.535096      7.560156
  N      -4.050912     -2.885280      5.199135
  N      -4.560429     -1.949088      6.004000
  H      -5.479867     -2.162808      6.414031
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654682236189
  N      -3.138939     -3.488094      2.459814
  C      -2.850289     -4.427312      1.370119
  C      -2.236099     -5.705091      1.909358
  N      -3.083660     -6.250118      2.985235
  C      -4.275681     -6.969885      2.490852
  C      -5.362590     -6.798354      3.536582
  N      -5.567595     -5.364701      3.777429
  Mo     -3.855317     -4.348117      4.150047
  N      -2.790580     -5.418309      5.573099
  C      -1.715813     -6.219316      4.999127
  C      -2.309293     -7.095299      3.919287
  H      -1.250400     -6.885270      5.738556
  H      -0.894407     -5.603048      4.574688
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  H      -1.258080     -5.472535      2.354925
  H      -2.087384     -6.455798      1.108674
  C      -1.962036     -0.733244     -3.518937
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  C      -2.999328     -1.854914     -1.498403
  N      -3.415523     -1.855700     -0.100776
  C      -4.512232     -0.943084      0.200713
  C      -5.006450     -1.181862      1.622206
  C      -3.866630     -1.093982      2.630709
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  C      -1.511718     -1.806214      3.248232
  C      -0.995922     -0.356619      3.397934
  C       0.438217     -0.529925      3.908321
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  C      -6.683718     -4.697951      1.051494
  C      -7.072122     -3.409366      3.873658
  C      -1.851501    -10.046006     10.338405
  C      -2.385723     -8.726514      9.785399
  C      -2.381866     -8.706863      8.246742
  N      -2.920661     -7.520825      7.599077
  C      -4.371031     -7.331230      7.759196
  C      -4.690742     -5.990953      8.410993
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  C      -1.778600     -3.870313      7.276735
  C      -1.751196     -3.304825      8.731135
  C      -0.293949     -2.850234      8.989850
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  C      -2.134934     -6.316665      7.823726
  H      -1.472363      0.169632     -3.910706
  H      -2.855205     -0.922718     -4.134429
  H      -1.273032     -1.579040     -3.669602
  H      -3.008846      0.277645     -1.916818
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  H      -3.892659     -2.077240     -2.107962
  H      -2.303533     -2.703024     -1.637617
  H      -4.204321      0.124464      0.096827
  H      -5.320036     -1.121713     -0.527482
  H      -5.790257     -0.448860      1.871628
  H      -5.461363     -2.179482      1.675334
  H      -3.465584     -0.066293      2.623063
  H      -4.227718     -1.297038      3.643492
  H      -1.893565     -2.109829      4.235717
  H      -0.971022      0.163768      2.426593
  H      -1.624205      0.240160      4.073520
  H       1.046355      0.382046      3.816704
  H       0.425302     -0.815793      4.973793
  H       1.242040     -1.316873      2.061588
  H       1.852960     -2.176372      3.484760
  H      -0.145563     -3.476505      3.669835
  H      -0.276808     -3.124933      1.951959
  H      -1.458243     -2.285184      0.476846
  H      -1.956830     -0.644192      0.871197
  H      -9.361278      0.970861      5.239511
  H     -10.103027      0.573669      3.676112
  H     -11.107490      0.664228      5.139297
  H      -9.960635     -1.337001      6.092799
  H     -10.654128     -1.745581      4.519377
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  H      -8.220228     -5.477458      6.855539
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  H      -8.921574     -5.608860      4.394444
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  H      -9.723977     -5.591839      2.181865
  H      -9.215515     -3.938138      2.555454
  H      -9.086263     -5.324598     -0.181612
  H      -9.838496     -3.761175      0.198960
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  H      -7.332643     -3.676169     -0.799993
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  H      -1.777350     -7.889715     10.164605
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  H      -4.869612     -7.374973      6.771134
  H      -4.279122     -5.974592      9.433902
  H      -5.781674     -5.877750      8.510832
  H      -4.762859     -4.694521      6.699496
  H      -4.157657     -3.908088      8.151802
  H      -2.194479     -3.094975      6.614629
  H      -2.062334     -4.057749      9.469393
  H      -2.452716     -2.464181      8.839653
  H      -0.233970     -1.890502      9.522786
  H       0.228445     -3.595827      9.609873
  H       1.454329     -2.858351      7.632039
  H       0.083377     -1.874270      7.080203
  H       0.146342     -4.932169      7.271845
  H      -0.145717     -3.988058      5.799901
  H      -2.093509     -6.008492      8.887946
  H      -1.093814     -6.541712      7.548058
  N      -4.046582     -2.890269      5.201234
  N      -4.556613     -1.959877      6.011633
  H      -5.468480     -2.182273      6.433811
  H      -3.899650     -1.599719      6.708705
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654690718708
  N      -3.143634     -3.487685      2.463865
  C      -2.859709     -4.425647      1.371577
  C      -2.245948     -5.705539      1.906197
  N      -3.089829     -6.250523      2.985299
  C      -4.283936     -6.969688      2.495046
  C      -5.368248     -6.795665      3.543602
  N      -5.571943     -5.361045      3.781652
  Mo     -3.857040     -4.348501      4.154138
  N      -2.787383     -5.420807      5.571455
  C      -1.713622     -6.220427      4.993383
  C      -2.311511     -7.096273      3.915327
  H      -1.244926     -6.886356      5.730598
  H      -0.894328     -5.603610      4.566059
  H      -2.996907     -7.805927      4.397077
  H      -1.547765     -7.672164      3.360558
  H      -6.282846     -7.306603      3.206977
  H      -5.058271     -7.298723      4.479413
  H      -4.610411     -6.510720      1.553188
  H      -4.044935     -8.032277      2.302258
  H      -2.166233     -4.015391      0.627775
  H      -3.783759     -4.655167      0.808118
  H      -1.264934     -5.476434      2.346941
  H      -2.103011     -6.455233      1.103610
  C      -1.965245     -0.737866     -3.517456
  C      -2.334316     -0.584454     -2.043666
  C      -3.003891     -1.855720     -1.495621
  N      -3.419603     -1.855003     -0.097880
  C      -4.514591     -0.940436      0.203387
  C      -5.008463     -1.177631      1.625186
  C      -3.868222     -1.091959      2.633557
  C      -2.712854     -2.059737      2.292112
  C      -1.514378     -1.809361      3.250880
  C      -0.993969     -0.361278      3.400828
  C       0.440013     -0.540670      3.909494
  C       0.957972     -1.704578      3.056134
  C      -0.248786     -2.663376      2.946247
  C      -2.315939     -1.697631      0.841559
  C     -10.114788      0.373586      4.732604
  C      -9.871940     -1.111746      4.993944
  C      -8.506634     -1.561920      4.478212
  N      -8.284016     -2.997933      4.575469
  C      -8.266663     -3.469473      5.960536
  C      -7.721055     -4.903728      6.048077
  C      -7.874219     -5.617776      4.710866
  C      -6.991943     -4.927773      3.637186
  C      -7.530916     -5.290568      2.215256
  C      -8.986018     -4.820929      1.934274
  C      -9.003374     -4.435512      0.449465
  C      -7.629872     -3.788527      0.248474
  C      -6.686659     -4.699909      1.049468
  C      -7.072670     -3.400135      3.862059
  C      -1.802204    -10.051246     10.331230
  C      -2.356015     -8.738489      9.781549
  C      -2.355772     -8.716510      8.242699
  N      -2.906257     -7.534568      7.597088
  C      -4.356757     -7.354026      7.771086
  C      -4.681304     -6.013274      8.421368
  C      -4.123112     -4.864923      7.578190
  C      -2.683846     -5.123366      7.026561
  C      -1.789325     -3.872925      7.284019
  C      -1.776292     -3.306977      8.738151
  C      -0.323873     -2.845474      9.009865
  C       0.336690     -2.797590      7.625010
  C      -0.299849     -3.987507      6.904681
  C      -2.125728     -6.326198      7.818425
  H      -1.473777      0.163675     -3.910042
  H      -2.858871     -0.925972     -4.132708
  H      -1.278010     -1.585201     -3.667549
  H      -3.010194      0.276325     -1.916282
  H      -1.428864     -0.361017     -1.456289
  H      -3.897951     -2.076991     -2.104579
  H      -2.309608     -2.705117     -1.634461
  H      -4.205148      0.126567      0.098963
  H      -5.322831     -1.118406     -0.524515
  H      -5.790308     -0.442386      1.874356
  H      -5.465893     -2.173993      1.679803
  H      -3.464949     -0.065103      2.625476
  H      -4.229406     -1.293954      3.646601
  H      -1.896713     -2.111248      4.238555
  H      -0.968004      0.159501      2.429894
  H      -1.619746      0.237110      4.077312
  H       1.051198      0.369555      3.820491
  H       0.426733     -0.829781      4.974027
  H       1.233202     -1.326068      2.058084
  H       1.851067     -2.189218      3.476511
  H      -0.153701     -3.482717      3.672936
  H      -0.286706     -3.134679      1.954908
  H      -1.463467     -2.289391      0.478712
  H      -1.957222     -0.647225      0.872842
  H      -9.346255      0.993515      5.219194
  H     -10.087434      0.597336      3.655223
  H     -11.093481      0.693622      5.116848
  H      -9.953293     -1.310780      6.074102
  H     -10.649678     -1.718535      4.501818
  H      -7.707017     -0.993271      5.014003
  H      -8.420744     -1.287857      3.413014
  H      -9.292774     -3.426548      6.355957
  H      -7.650017     -2.788975      6.599185
  H      -6.651949     -4.884110      6.302494
  H      -8.230136     -5.449212      6.855921
  H      -7.589806     -6.675868      4.798328
  H      -8.927264     -5.592893      4.394143
  H      -7.521549     -6.388088      2.134383
  H      -9.725807     -5.594942      2.181891
  H      -9.220143     -3.939110      2.549092
  H      -9.087784     -5.336157     -0.182375
  H      -9.842624     -3.772456      0.191614
  H      -7.637866     -2.774176      0.682782
  H      -7.336564     -3.687732     -0.806873
  H      -5.792815     -4.181356      1.420801
  H      -6.327057     -5.514628      0.401782
  H      -6.153457     -3.073943      4.384079
  H      -7.070121     -2.883074      2.893116
  H      -2.402711    -10.908670      9.989653
  H      -1.796291    -10.063867     11.430408
  H      -0.768672    -10.215479      9.989085
  H      -3.385303     -8.582009     10.144249
  H      -1.759348     -7.893665     10.161627
  H      -1.317419     -8.841604      7.884749
  H      -2.916159     -9.595019      7.876523
  H      -4.759905     -8.177714      8.382129
  H      -4.863828     -7.403242      6.787865
  H      -4.267463     -5.991069      9.443156
  H      -5.772687     -5.906025      8.524123
  H      -4.770061     -4.730139      6.702530
  H      -4.166022     -3.926434      8.147970
  H      -2.206716     -3.100133      6.619913
  H      -2.091483     -4.059623      9.475019
  H      -2.481725     -2.468455      8.838840
  H      -0.272957     -1.886960      9.545620
  H       0.196888     -3.590345      9.632545
  H       1.434887     -2.840281      7.665928
  H       0.062351     -1.863296      7.105481
  H       0.144679     -4.920980      7.288819
  H      -0.144905     -3.973254      5.818641
  H      -2.078990     -6.019994      8.883319
  H      -1.085545     -6.545127      7.535740
  N      -4.045481     -2.891071      5.206544
  N      -4.558049     -1.963919      6.018591
  H      -5.467627     -2.191657      6.442995
  H      -3.901253     -1.602374      6.715542
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6122.676031291214
  N      -3.141898     -3.486971      2.462761
  C      -2.855944     -4.424977      1.370946
  C      -2.240351     -5.703727      1.906438
  N      -3.084436     -6.250033      2.984677
  C      -4.276919     -6.970756      2.492941
  C      -5.361764     -6.799000      3.541254
  N      -5.567638     -5.364881      3.779109
  Mo     -3.855016     -4.348616      4.153013
  N      -2.786248     -5.420674      5.571268
  C      -1.711024     -6.219504      4.994889
  C      -2.306422     -7.095256      3.915339
  H      -1.244217     -6.885765      5.733122
  H      -0.891133     -5.602192      4.569534
  H      -2.991717     -7.806114      4.395556
  H      -1.541299     -7.670181      3.361461
  H      -6.275432     -7.311654      3.204823
  H      -5.050876     -7.301414      4.476983
  H      -4.603513     -6.511537      1.551254
  H      -4.036058     -8.032809      2.299569
  H      -2.162800     -4.014005      0.627259
  H      -3.779413     -4.656353      0.807174
  H      -1.260107     -5.473089      2.348166
  H      -2.095232     -6.453211      1.104044
  C      -1.966428     -0.730793     -3.517172
  C      -2.333805     -0.578992     -2.042786
  C      -3.005800     -1.849689     -1.496412
  N      -3.420536     -1.850567     -0.098358
  C      -4.513846     -0.934688      0.204997
  C      -5.006414     -1.172630      1.626982
  C      -3.865130     -1.090208      2.634430
  C      -2.711195     -2.058885      2.290910
  C      -1.510740     -1.809055      3.247553
  C      -0.990659     -0.360368      3.395705
  C       0.448677     -0.537609      3.889827
  C       0.959511     -1.700914      3.031481
  C      -0.245671     -2.662861      2.939000
  C      -2.315766     -1.696035      0.840207
  C     -10.118609      0.359245      4.746964
  C      -9.873797     -1.126470      5.004620
  C      -8.507041     -1.573445      4.490066
  N      -8.282423     -3.009512      4.583189
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  C      -7.715277     -4.919387      6.049389
  C      -7.868000     -5.629069      4.709726
  C      -6.988374     -4.933846      3.637106
  C      -7.527689     -5.291699      2.213866
  C      -8.983639     -4.823633      1.934711
  C      -9.001578     -4.431621      0.451548
  C      -7.629023     -3.781601      0.253438
  C      -6.684589     -4.695405      1.050130
  C      -7.070879     -3.407415      3.868092
  C      -1.843185    -10.037706     10.352749
  C      -2.389956     -8.727301      9.790601
  C      -2.370373     -8.712265      8.251666
  N      -2.910691     -7.532692      7.592762
  C      -4.362375     -7.345396      7.751698
  C      -4.686564     -6.008949      8.410865
  C      -4.120065     -4.857128      7.577769
  C      -2.682175     -5.121561      7.025814
  C      -1.783721     -3.873925      7.283078
  C      -1.764293     -3.311094      8.738301
  C      -0.312544     -2.842917      9.002469
  C       0.343160     -2.799084      7.615034
  C      -0.295509     -3.991280      6.900432
  C      -2.128743     -6.325684      7.817757
  H      -1.472900      0.170158     -3.908566
  H      -2.861035     -0.915427     -4.132059
  H      -1.281527     -1.579654     -3.669349
  H      -3.007461      0.283212     -1.913306
  H      -1.427229     -0.358761     -1.455927
  H      -3.900854     -2.067939     -2.105015
  H      -2.313478     -2.700361     -1.637327
  H      -4.202940      0.131972      0.101417
  H      -5.323206     -1.110659     -0.522157
  H      -5.786594     -0.436089      1.877711
  H      -5.465758     -2.168155      1.681477
  H      -3.460115     -0.063958      2.627687
  H      -4.226111     -1.292868      3.647371
  H      -1.891135     -2.111132      4.235770
  H      -0.974934      0.162218      2.425466
  H      -1.610953      0.235876      4.079095
  H       1.057502      0.373588      3.794698
  H       0.446633     -0.826826      4.954389
  H       1.219663     -1.322683      2.029252
  H       1.859678     -2.182150      3.440451
  H      -0.142574     -3.475872      3.671885
  H      -0.291313     -3.142768      1.952108
  H      -1.464578     -2.288734      0.475887
  H      -1.955197     -0.646229      0.871962
  H      -9.352260      0.979406      5.236631
  H     -10.089676      0.586021      3.670215
  H     -11.098641      0.676418      5.130169
  H      -9.956813     -1.328563      6.084049
  H     -10.649774     -1.733153      4.509572
  H      -7.709205     -1.005141      5.028857
  H      -8.419491     -1.295818      3.425938
  H      -9.289256     -3.445682      6.363186
  H      -7.647316     -2.806345      6.607252
  H      -6.645926     -4.898733      6.303567
  H      -8.223126     -5.468390      6.855585
  H      -7.580780     -6.686789      4.793467
  H      -8.921457     -5.605821      4.394061
  H      -7.516654     -6.388794      2.128613
  H      -9.722109     -5.600019      2.178830
  H      -9.219453     -3.944997      2.553421
  H      -9.084697     -5.329528     -0.184348
  H      -9.841869     -3.768702      0.196697
  H      -7.638478     -2.769364      0.692556
  H      -7.335915     -3.675614     -0.801498
  H      -5.791010     -4.177625      1.423231
  H      -6.324415     -5.506915      0.398729
  H      -6.152116     -3.082504      4.391726
  H      -7.068878     -2.886799      2.901047
  H      -2.439797    -10.896457     10.007622
  H      -1.850604    -10.045579     11.451961
  H      -0.805668    -10.203799     10.023791
  H      -3.423838     -8.569555     10.139498
  H      -1.798212     -7.880927     10.174872
  H      -1.327774     -8.840314      7.907621
  H      -2.927301     -9.591999      7.883044
  H      -4.775581     -8.173463      8.349506
  H      -4.859151     -7.381706      6.762648
  H      -4.278074     -5.995780      9.434947
  H      -5.778133     -5.898345      8.508271
  H      -4.766182     -4.709454      6.703673
  H      -4.155277     -3.923791      8.156411
  H      -2.201095     -3.098728      6.621884
  H      -2.071431     -4.066874      9.475500
  H      -2.473465     -2.476370      8.845393
  H      -0.263542     -1.881533      9.533191
  H       0.213210     -3.582388      9.627377
  H       1.441501     -2.841585      7.652084
  H       0.066976     -1.866307      7.093857
  H       0.149233     -4.923680      7.287067
  H      -0.142896     -3.980804      5.813980
  H      -2.085013     -6.020332      8.883030
  H      -1.087896     -6.545682      7.537785
  N      -4.046098     -2.892144      5.205699
  N      -4.559936     -1.967392      6.019852
  H      -5.469856     -2.198403      6.442024
  H      -3.904172     -1.610317      6.720158
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654751015055
  N      -3.140830     -3.486153      2.462323
  C      -2.854826     -4.423389      1.370258
  C      -2.239007     -5.701925      1.905706
  N      -3.082971     -6.248877      2.983804
  C      -4.275217     -6.969834      2.491748
  C      -5.360288     -6.798362      3.540143
  N      -5.566501     -5.364002      3.778544
  Mo     -3.854245     -4.348108      4.152573
  N      -2.784657     -5.419299      5.571408
  C      -1.709073     -6.217096      4.994201
  C      -2.304022     -7.093323      3.914378
  H      -1.241146     -6.883084      5.732081
  H      -0.889974     -5.599013      4.568506
  H      -2.988557     -7.804888      4.394631
  H      -1.538435     -7.667523      3.360312
  H      -6.273835     -7.311015      3.203605
  H      -5.049413     -7.301190      4.475683
  H      -4.601794     -6.510442      1.550155
  H      -4.034062     -8.031803      2.298093
  H      -2.161297     -4.012103      0.626752
  H      -3.778004     -4.655018      0.806097
  H      -1.258788     -5.470879      2.347341
  H      -2.093509     -6.451052      1.103022
  C      -1.966517     -0.737453     -3.519044
  C      -2.333241     -0.583745     -2.044642
  C      -3.005433     -1.853561     -1.496527
  N      -3.419649     -1.852637     -0.098409
  C      -4.512512     -0.935970      0.204319
  C      -5.004829     -1.172542      1.626666
  C      -3.863333     -1.089760      2.634143
  C      -2.709827     -2.058671      2.290583
  C      -1.508959     -1.810283      3.247425
  C      -0.987101     -0.362299      3.396679
  C       0.451998     -0.541865      3.890689
  C       0.961462     -1.705327      3.031629
  C      -0.244849     -2.665503      2.938307
  C      -2.314593     -1.697657      0.839650
  C     -10.122879      0.357883      4.749232
  C      -9.876081     -1.127700      5.006794
  C      -8.508894     -1.573808      4.492230
  N      -8.282888     -3.010025      4.584942
  C      -8.263255     -3.487038      5.968300
  C      -7.714144     -4.920616      6.049833
  C      -7.866777     -5.629029      4.709603
  C      -6.987721     -4.932942      3.637213
  C      -7.528531     -5.289327      2.214273
  C      -8.984822     -4.821003      1.937270
  C      -9.004607     -4.427346      0.454551
  C      -7.632318     -3.776915      0.255623
  C      -6.686945     -4.691472      1.050269
  C      -7.071138     -3.406555      3.869162
  C      -1.843222    -10.040032     10.350702
  C      -2.390059     -8.729484      9.788935
  C      -2.368643     -8.713126      8.249978
  N      -2.908937     -7.533257      7.591191
  C      -4.361115     -7.346951      7.748441
  C      -4.687038     -6.011044      8.408275
  C      -4.120320     -4.858277      7.576549
  C      -2.681517     -5.120975      7.025932
  C      -1.785195     -3.871672      7.284586
  C      -1.767723     -3.310128      8.740270
  C      -0.317073     -2.839197      9.005828
  C       0.339361     -2.792455      7.618790
  C      -0.296411     -3.985205      6.902401
  C      -2.127929     -6.325704      7.817893
  H      -1.472872      0.162907     -3.911746
  H      -2.861475     -0.922560     -4.133336
  H      -1.281897     -1.586717     -3.670460
  H      -3.006633      0.278821     -1.915969
  H      -1.426353     -0.362974     -1.458402
  H      -3.900878     -2.072223     -2.104545
  H      -2.313609     -2.704746     -1.636791
  H      -4.201248      0.130494      0.099614
  H      -5.322129     -1.112279     -0.522497
  H      -5.784898     -0.435731      1.877004
  H      -5.464328     -2.168132      1.682127
  H      -3.457813     -0.063727      2.627251
  H      -4.224243     -1.292211      3.647341
  H      -1.889557     -2.112630      4.235469
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  H      -1.606673      0.234293      4.080492
  H       1.062058      0.368636      3.796430
  H       0.449293     -0.832060      4.954954
  H       1.222000     -1.326703      2.029620
  H       1.861090     -2.187958      3.440243
  H      -0.143906     -3.479306      3.670766
  H      -0.291495     -3.145057      1.951187
  H      -1.463804     -2.291670      0.476169
  H      -1.953236     -0.648085      0.869907
  H      -9.357577      0.979440      5.238757
  H     -10.094379      0.584613      3.672414
  H     -11.103436      0.673614      5.132374
  H      -9.958891     -1.329847      6.086214
  H     -10.651587     -1.735205      4.511953
  H      -7.711541     -1.004936      5.031146
  H      -8.421424     -1.295672      3.428181
  H      -9.289091     -3.448097      6.364726
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  H      -6.644788     -4.899913      6.303985
  H      -8.221779     -5.470570      6.855551
  H      -7.579175     -6.686751      4.792387
  H      -8.920275     -5.605830      4.393991
  H      -7.517590     -6.386357      2.127433
  H      -9.723040     -5.597688      2.181391
  H      -9.220270     -3.943176      2.557448
  H      -9.088282     -5.324618     -0.182208
  H      -9.845244     -3.764233      0.201249
  H      -7.641350     -2.765153      0.695749
  H      -7.340564     -3.669990     -0.799567
  H      -5.793258     -4.173740      1.423275
  H      -6.326872     -5.501929      0.397505
  H      -6.152490     -3.080947      4.392930
  H      -7.069981     -2.885104      2.902580
  H      -2.438985    -10.898836     10.004135
  H      -1.852039    -10.048759     11.449937
  H      -0.805115    -10.205490     10.023060
  H      -3.424483     -8.572793     10.136877
  H      -1.799302     -7.883094     10.174708
  H      -1.325437     -8.840305      7.907328
  H      -2.924465     -9.592965      7.879895
  H      -4.774756     -8.175931      8.344775
  H      -4.855921     -7.382219      6.758433
  H      -4.279744     -5.998241      9.432858
  H      -5.778838     -5.901089      8.504362
  H      -4.765899     -4.710280      6.702123
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  H      -2.204784     -3.096606      6.624493
  H      -2.074043     -4.067171      9.476535
  H      -2.478502     -2.476783      8.846959
  H      -0.270401     -1.878247      9.537611
  H       0.209829     -3.578298      9.630310
  H       1.437811     -2.832788      7.656372
  H       0.061597     -1.859661      7.098627
  H       0.150117     -4.917112      7.287953
  H      -0.142978     -3.972393      5.815878
  H      -2.085670     -6.020889      8.883699
  H      -1.086549     -6.545004      7.539785
  N      -4.045741     -2.890517      5.203461
  N      -4.559885     -1.964127      6.015160
  H      -5.470156     -2.194680      6.436907
  H      -3.904627     -1.605527      6.715288
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654592003095
  N      -3.145415     -3.489323      2.465230
  C      -2.866168     -4.426916      1.371458
  C      -2.257474     -5.710010      1.904080
  N      -3.101244     -6.252006      2.985013
  C      -4.298775     -6.967877      2.497618
  C      -5.382439     -6.789497      3.546478
  N      -5.581584     -5.353958      3.786408
  Mo     -3.861655     -4.348749      4.154121
  N      -2.789778     -5.420348      5.570158
  C      -1.718934     -6.221359      4.988496
  C      -2.322231     -7.098298      3.914256
  H      -1.245702     -6.886253      5.723636
  H      -0.901346     -5.605284      4.556591
  H      -3.007816     -7.804879      4.400042
  H      -1.561545     -7.676939      3.358125
  H      -6.299054     -7.296301      3.208670
  H      -5.074939     -7.294863      4.482085
  H      -4.624917     -6.509207      1.555450
  H      -4.063513     -8.031515      2.305771
  H      -2.171084     -4.018723      0.627902
  H      -3.791284     -4.651782      0.808039
  H      -1.274629     -5.485094      2.342697
  H      -2.119699     -6.459961      1.100780
  C      -1.958323     -0.751452     -3.517621
  C      -2.333025     -0.595075     -2.045502
  C      -2.994107     -1.869339     -1.494165
  N      -3.413908     -1.865933     -0.097710
  C      -4.515572     -0.957257      0.197439
  C      -5.013299     -1.193361      1.618368
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  C      -2.716176     -2.061016      2.294551
  C      -1.523925     -1.808456      3.260327
  C      -1.002940     -0.361646      3.415024
  C       0.417576     -0.545507      3.958730
  C       0.953025     -1.712047      3.119385
  C      -0.256435     -2.662785      2.966935
  C      -2.314566     -1.699296      0.845259
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  C      -9.870816     -1.085589      4.976278
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  N      -8.289079     -2.977092      4.562580
  C      -8.275470     -3.441194      5.949733
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  C      -7.888052     -5.597322      4.712102
  C      -7.000200     -4.916306      3.637561
  C      -7.537963     -5.287661      2.218031
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  C      -9.006320     -4.441608      0.444910
  C      -7.630450     -3.801252      0.238800
  C      -6.690428     -4.707917      1.049084
  C      -7.077852     -3.386493      3.852062
  C      -1.724592    -10.070928     10.291259
  C      -2.291210     -8.754069      9.764755
  C      -2.329449     -8.720993      8.226793
  N      -2.898174     -7.535175      7.605047
  C      -4.346113     -7.366123      7.807398
  C      -4.670721     -6.016934      8.440371
  C      -4.127923     -4.875892      7.577604
  C      -2.686437     -5.124530      7.025749
  C      -1.798228     -3.868871      7.279596
  C      -1.791279     -3.296378      8.731731
  C      -0.334362     -2.858768      9.016292
  C       0.331791     -2.800739      7.634699
  C      -0.307967     -3.980838      6.900945
  C      -2.120231     -6.324069      7.819493
  H      -1.473432      0.152614     -3.912604
  H      -2.848586     -0.949815     -4.134566
  H      -1.263437     -1.593532     -3.662117
  H      -3.016337      0.260676     -1.923699
  H      -1.431220     -0.361803     -1.456291
  H      -3.884519     -2.100227     -2.104948
  H      -2.292797     -2.713864     -1.627349
  H      -4.212285      0.111341      0.090963
  H      -5.320113     -1.142175     -0.532826
  H      -5.801052     -0.462953      1.862904
  H      -5.463818     -2.192828      1.673898
  H      -3.479164     -0.068725      2.620323
  H      -4.239480     -1.299429      3.642930
  H      -1.912452     -2.109820      4.246104
  H      -0.952206      0.154551      2.442645
  H      -1.641813      0.242075      4.074337
  H       1.034210      0.362330      3.883985
  H       0.376820     -0.833394      5.023035
  H       1.265360     -1.334076      2.132111
  H       1.827892     -2.204372      3.568340
  H      -0.181922     -3.496713      3.679018
  H      -0.275702     -3.114439      1.965926
  H      -1.456983     -2.286746      0.487220
  H      -1.962766     -0.646584      0.876088
  H      -9.337343      1.017919      5.195877
  H     -10.081881      0.620719      3.633562
  H     -11.085940      0.724249      5.096211
  H      -9.950862     -1.281637      6.057210
  H     -10.651427     -1.690849      4.486796
  H      -7.705347     -0.972675      4.991146
  H      -8.423802     -1.272081      3.392635
  H      -9.302234     -3.392748      6.343057
  H      -7.658174     -2.759223      6.586345
  H      -6.666433     -4.859265      6.301151
  H      -8.246885     -5.416298      6.855388
  H      -7.609131     -6.656205      4.805768
  H      -8.940107     -5.568932      4.392656
  H      -7.532309     -6.386025      2.145098
  H      -9.734119     -5.582821      2.186902
  H      -9.221598     -3.925980      2.540107
  H      -9.093396     -5.347565     -0.178955
  H      -9.843111     -3.777943      0.180688
  H      -7.635288     -2.782547      0.662991
  H      -7.336414     -3.711708     -0.817299
  H      -5.796587     -4.187711      1.418273
  H      -6.330695     -5.528520      0.408959
  H      -6.158132     -3.058331      4.371745
  H      -7.074335     -2.875299      2.880033
  H      -2.333438    -10.925853      9.958289
  H      -1.692129    -10.091311     11.389885
  H      -0.699532    -10.232872      9.923313
  H      -3.310710     -8.599604     10.155126
  H      -1.684347     -7.912155     10.135072
  H      -1.299929     -8.841620      7.842124
  H      -2.897193     -9.597454      7.867378
  H      -4.730428     -8.180910      8.442982
  H      -4.872116     -7.439785      6.835783
  H      -4.246659     -5.977284      9.457446
  H      -5.761608     -5.915141      8.553259
  H      -4.777478     -4.764460      6.700649
  H      -4.183443     -3.928413      8.131125
  H      -2.218549     -3.101285      6.611114
  H      -2.128331     -4.038996      9.468805
  H      -2.481859     -2.444341      8.819305
  H      -0.272428     -1.908987      9.566461
  H       0.173624     -3.620394      9.629253
  H       1.429683     -2.849227      7.679232
  H       0.063607     -1.860146      7.123166
  H       0.134080     -4.919538      7.274825
  H      -0.152300     -3.955476      5.815236
  H      -2.069992     -6.015001      8.883570
  H      -1.080536     -6.541315      7.534599
  N      -4.045812     -2.889815      5.205547
  N      -4.557212     -1.959560      6.014783
  H      -5.465142     -2.184608      6.443621
  H      -3.899219     -1.589272      6.705793
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654727458887
  N      -3.140684     -3.490097      2.462079
  C      -2.856082     -4.429481      1.370948
  C      -2.241748     -5.708120      1.908529
  N      -3.086533     -6.253354      2.986488
  C      -4.278196     -6.974949      2.494273
  C      -5.366602     -6.801090      3.538616
  N      -5.571056     -5.367125      3.776965
  Mo     -3.859122     -4.349771      4.151697
  N      -2.790801     -5.419760      5.571550
  C      -1.714319     -6.217294      4.996415
  C      -2.309081     -7.096344      3.919364
  H      -1.245795     -6.881576      5.735431
  H      -0.895664     -5.599005      4.569772
  H      -2.994491     -7.805651      4.401769
  H      -1.543895     -7.673292      3.367703
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  H      -5.060561     -7.304540      4.475277
  H      -4.602505     -6.517953      1.550570
  H      -4.037049     -8.037459      2.303879
  H      -2.161551     -4.021274      0.627438
  H      -3.779533     -4.661101      0.806890
  H      -1.261936     -5.477421      2.350915
  H      -2.095722     -6.458279      1.106804
  C      -1.957013     -0.719363     -3.513644
  C      -2.328844     -0.572061     -2.039846
  C      -2.993250     -1.848216     -1.496990
  N      -3.413040     -1.853369     -0.100424
  C      -4.512823     -0.944080      0.199983
  C      -5.008183     -1.183581      1.620588
  C      -3.869915     -1.095250      2.630656
  C      -2.712056     -2.060596      2.291034
  C      -1.516355     -1.806043      3.252927
  C      -0.999851     -0.356154      3.401904
  C       0.436471     -0.529376      3.906064
  C       0.955814     -1.693827      3.054262
  C      -0.247396     -2.656861      2.951381
  C      -2.312577     -1.694189      0.842630
  C     -10.124785      0.349363      4.760419
  C      -9.878865     -1.136475      5.014539
  C      -8.511703     -1.580750      4.500097
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  C      -7.619496     -3.781668      0.251211
  C      -6.678487     -4.695851      1.051604
  C      -7.076321     -3.411409      3.870264
  C      -1.849211    -10.030607     10.351611
  C      -2.392786     -8.716872      9.794077
  C      -2.385317     -8.703167      8.255073
  N      -2.922783     -7.521323      7.597459
  C      -4.373501     -7.327046      7.760449
  C      -4.688901     -5.986592      8.415760
  C      -4.118743     -4.839938      7.577728
  C      -2.683432     -5.114648      7.024150
  C      -1.776442     -3.871816      7.269983
  C      -1.737743     -3.306484      8.724853
  C      -0.276918     -2.863970      8.979567
  C       0.367522     -2.823140      7.586596
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  C      -2.136399     -6.317067      7.822343
  H      -1.468730      0.185519     -3.902619
  H      -2.848773     -0.909299     -4.131054
  H      -1.265809     -1.563224     -3.665207
  H      -3.008588      0.285439     -1.910831
  H      -1.424960     -0.346449     -1.450879
  H      -3.884496     -2.072587     -2.108927
  H      -2.294019     -2.693547     -1.636401
  H      -4.208187      0.124476      0.096758
  H      -5.319388     -1.124989     -0.529065
  H      -5.792991     -0.450993      1.868630
  H      -5.462039     -2.181591      1.675674
  H      -3.467893     -0.067760      2.624750
  H      -4.233303     -1.298169      3.642550
  H      -1.900763     -2.108320      4.239635
  H      -0.978733      0.164502      2.430562
  H      -1.625419      0.240750      4.079848
  H       1.044456      0.382636      3.813572
  H       0.427331     -0.816687      4.971382
  H       1.225774     -1.317129      2.053870
  H       1.852349     -2.173097      3.473181
  H      -0.149120     -3.471521      3.683276
  H      -0.287733     -3.135019      1.963472
  H      -1.456801     -2.281980      0.481232
  H      -1.957508     -0.642434      0.876913
  H      -9.360047      0.969844      5.252235
  H     -10.095454      0.578919      3.684196
  H     -11.105731      0.663870      5.143600
  H      -9.962866     -1.341558      6.093485
  H     -10.653755     -1.742538      4.516976
  H      -7.714397     -1.014297      5.041731
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  H      -6.652439     -4.912861      6.304152
  H      -8.231154     -5.482671      6.850983
  H      -7.585828     -6.694022      4.785650
  H      -8.925732     -5.611147      4.388849
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  H      -9.721844     -5.598448      2.169193
  H      -9.217719     -3.944342      2.545616
  H      -9.075042     -5.328463     -0.192048
  H      -9.832456     -3.767326      0.186924
  H      -7.629972     -2.769076      0.689649
  H      -7.322823     -3.676924     -0.802864
  H      -5.786917     -4.178250      1.430036
  H      -6.314061     -5.506383      0.401343
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  H      -3.422683     -8.553830     10.152822
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  H      -1.345741     -8.837523      7.904076
  H      -2.949706     -9.580426      7.892154
  H      -4.788505     -8.151359      8.362438
  H      -4.874042     -7.365939      6.773311
  H      -4.277846     -5.971877      9.438718
  H      -5.779630     -5.869812      8.515071
  H      -4.767635     -4.689437      6.706889
  H      -4.145483     -3.905659      8.155172
  H      -2.196643     -3.096714      6.610794
  H      -2.056776     -4.052995      9.466327
  H      -2.429830     -2.457349      8.832498
  H      -0.208321     -1.906569      9.515493
  H       0.242051     -3.615302      9.595827
  H       1.465512     -2.881979      7.613224
  H       0.100050     -1.883796      7.072519
  H       0.142603     -4.943534      7.251100
  H      -0.151040     -3.990501      5.785197
  H      -2.097054     -6.008295      8.886804
  H      -1.094474     -6.541686      7.549123
  N      -4.052115     -2.891614      5.201915
  N      -4.566936     -1.964973      6.012533
  H      -5.480937     -2.189093      6.429384
  H      -3.913024     -1.597408      6.708351
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654008107341
  N      -3.142407     -3.484031      2.419247
  C      -2.856386     -4.434618      1.338349
  C      -2.242647     -5.707830      1.890132
  N      -3.088072     -6.242240      2.973055
  C      -4.278976     -6.969152      2.486443
  C      -5.368889     -6.787765      3.528531
  N      -5.574560     -5.352056      3.758720
  Mo     -3.864069     -4.326175      4.115972
  N      -2.794834     -5.379262      5.548015
  C      -1.715893     -6.180010      4.982968
  C      -2.310716     -7.073634      3.917118
  H      -1.243546     -6.833121      5.730053
  H      -0.900681     -5.564697      4.546353
  H      -2.996541     -7.776295      4.408615
  H      -1.545620     -7.658307      3.373272
  H      -6.282164     -7.300774      3.191621
  H      -5.063429     -7.285614      4.468451
  H      -4.602697     -6.520233      1.538693
  H      -4.036538     -8.032962      2.304677
  H      -2.158990     -4.033916      0.592197
  H      -3.778189     -4.672311      0.774307
  H      -1.262782     -5.472096      2.330024
  H      -2.095764     -6.465798      1.095808
  C      -1.782812     -0.835599     -3.564983
  C      -2.181748     -0.654099     -2.101979
  C      -2.877740     -1.908998     -1.549463
  N      -3.324588     -1.882438     -0.161640
  C      -4.411437     -0.946828      0.102463
  C      -4.943073     -1.155790      1.514899
  C      -3.825317     -1.076048      2.549242
  C      -2.680341     -2.067063      2.245013
  C      -1.500895     -1.836737      3.233549
  C      -0.938661     -0.403768      3.381620
  C       0.475363     -0.622637      3.929535
  C       0.978124     -1.812568      3.103021
  C      -0.254029     -2.733747      2.974051
  C      -2.240584     -1.731915      0.801382
  C     -10.142260      0.318035      4.922726
  C      -9.880319     -1.168068      5.160375
  C      -8.516620     -1.597065      4.623853
  N      -8.283139     -3.033704      4.680647
  C      -8.232188     -3.541304      6.051893
  C      -7.680509     -4.976243      6.087959
  C      -7.854623     -5.652239      4.733803
  C      -7.000812     -4.927224      3.660108
  C      -7.570142     -5.247362      2.240543
  C      -9.047063     -4.816239      2.020821
  C      -9.121680     -4.378347      0.552390
  C      -7.777897     -3.674362      0.337627
  C      -6.779832     -4.576663      1.080371
  C      -7.084561     -3.407431      3.931533
  C      -1.778961    -10.005963     10.298472
  C      -2.367840     -8.717389      9.728274
  C      -2.276715     -8.679100      8.192099
  N      -2.842105     -7.518483      7.519115
  C      -4.307866     -7.398462      7.612871
  C      -4.719758     -6.105029      8.308566
  C      -4.179454     -4.897656      7.537797
  C      -2.722855     -5.090250      7.005521
  C      -1.891418     -3.800241      7.282384
  C      -1.890372     -3.268089      8.750122
  C      -0.457310     -2.754565      9.026547
  C       0.190209     -2.636762      7.639420
  C      -0.402672     -3.827983      6.884109
  C      -2.131436     -6.277626      7.795692
  H      -1.272978      0.054228     -3.961235
  H      -2.664865     -1.024255     -4.196705
  H      -1.101535     -1.692461     -3.686183
  H      -2.850052      0.216375     -2.003252
  H      -1.286283     -0.431424     -1.499020
  H      -3.761019     -2.129521     -2.174575
  H      -2.190808     -2.768457     -1.660733
  H      -4.082609      0.113794     -0.008404
  H      -5.205502     -1.120990     -0.641908
  H      -5.718869     -0.404735      1.734651
  H      -5.417641     -2.144566      1.574134
  H      -3.403123     -0.056713      2.542328
  H      -4.214735     -1.261793      3.555080
  H      -1.919688     -2.114884      4.213123
  H      -0.871915      0.104341      2.405644
  H      -1.561973      0.222829      4.034577
  H       1.117677      0.266797      3.849167
  H       0.423899     -0.901277      4.996079
  H       1.286788     -1.454101      2.107039
  H       1.846286     -2.317996      3.550208
  H      -0.208761     -3.545307      3.714968
  H      -0.286042     -3.220359      1.989688
  H      -1.392352     -2.348132      0.469405
  H      -1.860709     -0.688673      0.825979
  H      -9.377695      0.941541      5.411074
  H     -10.127752      0.557360      3.848177
  H     -11.121632      0.620075      5.319944
  H      -9.948564     -1.383067      6.238412
  H     -10.657015     -1.776236      4.668080
  H      -7.716296     -1.037245      5.167979
  H      -8.439614     -1.293058      3.566099
  H      -9.248746     -3.511481      6.472320
  H      -7.603138     -2.876364      6.694957
  H      -6.607388     -4.960635      6.326245
  H      -8.174813     -5.546712      6.887624
  H      -7.560758     -6.710321      4.785985
  H      -8.914150     -5.627239      4.438797
  H      -7.526724     -6.339370      2.109793
  H      -9.755199     -5.621541      2.261683
  H      -9.290287     -3.965241      2.674852
  H      -9.191894     -5.258161     -0.109886
  H      -9.991272     -3.737722      0.342331
  H      -7.810314     -2.676114      0.806449
  H      -7.518541     -3.528291     -0.721164
  H      -5.900383     -4.035605      1.454916
  H      -6.399639     -5.347835      0.392393
  H      -6.158078     -3.092754      4.447637
  H      -7.103463     -2.861767      2.978605
  H      -2.312191    -10.889282      9.913462
  H      -1.838514    -10.031779     11.395909
  H      -0.719338    -10.113182     10.018382
  H      -3.423844     -8.621655     10.031555
  H      -1.840532     -7.847498     10.151750
  H      -1.213187     -8.750051      7.898989
  H      -2.769838     -9.580876      7.787674
  H      -4.712688     -8.269621      8.152443
  H      -4.753505     -7.410914      6.599223
  H      -4.348194     -6.111711      9.346567
  H      -5.818220     -6.047991      8.368630
  H      -4.817993     -4.728689      6.662768
  H      -4.252020     -3.995166      8.159889
  H      -2.361966     -3.037145      6.643039
  H      -2.175237     -4.046988      9.472000
  H      -2.626961     -2.459010      8.870093
  H      -0.444193     -1.811017      9.590634
  H       0.099280     -3.494119      9.624223
  H       1.289727     -2.638607      7.671179
  H      -0.123722     -1.697179      7.152905
  H       0.088285     -4.753793      7.228232
  H      -0.260346     -3.765813      5.797761
  H      -2.145973     -5.991421      8.867757
  H      -1.069884     -6.437158      7.554868
  N      -4.055675     -2.859145      5.152704
  N      -4.569690     -1.928734      5.962152
  H      -5.493294     -2.145742      6.360671
  H      -3.922204     -1.576605      6.672067
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654462824697
  N      -3.156679     -3.484627      2.463435
  C      -2.879030     -4.425263      1.373416
  C      -2.246829     -5.695185      1.912187
  N      -3.076285     -6.243910      3.000882
  C      -4.263873     -6.979435      2.519970
  C      -5.348947     -6.811176      3.569156
  N      -5.562776     -5.376953      3.807036
  Mo     -3.858760     -4.340900      4.160998
  N      -2.763843     -5.386123      5.581894
  C      -1.684964     -6.173555      4.996974
  C      -2.283097     -7.071164      3.935403
  H      -1.191289     -6.821694      5.734609
  H      -0.884631     -5.547576      4.548832
  H      -2.958330     -7.780263      4.432147
  H      -1.518497     -7.647892      3.382071
  H      -6.260045     -7.328537      3.234574
  H      -5.034520     -7.312662      4.504656
  H      -4.597708     -6.529409      1.576155
  H      -4.013535     -8.040439      2.331955
  H      -2.193534     -4.014046      0.620263
  H      -3.806060     -4.668021      0.820552
  H      -1.264459     -5.450820      2.341984
  H      -2.100760     -6.446881      1.111754
  C      -2.100614     -0.773987     -3.540949
  C      -2.421525     -0.605740     -2.057208
  C      -3.092035     -1.863859     -1.481117
  N      -3.463809     -1.850291     -0.071515
  C      -4.528722     -0.911420      0.260255
  C      -4.991896     -1.139367      1.694076
  C      -3.823154     -1.080996      2.673109
  C      -2.697936     -2.068395      2.294634
  C      -1.469818     -1.868466      3.229373
  C      -0.901387     -0.441871      3.407745
  C       0.530824     -0.685285      3.894576
  C       1.001168     -1.836676      2.997156
  C      -0.236401     -2.750677      2.871530
  C      -2.329764     -1.719711      0.834900
  C     -10.118420      0.345843      4.743834
  C      -9.892851     -1.144826      4.992665
  C      -8.512362     -1.596433      4.519751
  N      -8.298992     -3.036766      4.590468
  C      -8.319407     -3.540959      5.963683
  C      -7.784855     -4.981635      6.031553
  C      -7.894405     -5.659168      4.672207
  C      -6.982200     -4.945273      3.640388
  C      -7.489998     -5.262031      2.196898
  C      -8.935751     -4.776342      1.898384
  C      -8.919734     -4.354215      0.423646
  C      -7.539841     -3.706655      0.269300
  C      -6.616901     -4.637885      1.070922
  C      -7.068295     -3.423362      3.901737
  C      -1.874093    -10.014391     10.365209
  C      -2.423465     -8.714875      9.780484
  C      -2.316182     -8.687830      8.244992
  N      -2.845204     -7.515924      7.561970
  C      -4.307700     -7.355394      7.645932
  C      -4.689542     -6.053332      8.343322
  C      -4.112272     -4.858249      7.580035
  C      -2.665727     -5.090627      7.036740
  C      -1.804070     -3.815186      7.299250
  C      -1.793010     -3.267118      8.759865
  C      -0.347837     -2.786102      9.034015
  C       0.302690     -2.690438      7.646836
  C      -0.316236     -3.871711      6.896303
  C      -2.099486     -6.292791      7.828453
  H      -1.610884      0.118921     -3.955388
  H      -3.015352     -0.955692     -4.126695
  H      -1.428157     -1.630599     -3.705937
  H      -3.081384      0.265268     -1.915364
  H      -1.495154     -0.390812     -1.499616
  H      -4.008819     -2.074226     -2.060281
  H      -2.416678     -2.725207     -1.638221
  H      -4.197725      0.148538      0.149562
  H      -5.359470     -1.068157     -0.447133
  H      -5.751858     -0.388267      1.962983
  H      -5.468848     -2.127233      1.760799
  H      -3.398688     -0.062756      2.664356
  H      -4.161845     -1.285273      3.694498
  H      -1.835850     -2.187502      4.217407
  H      -0.870981      0.102325      2.449697
  H      -1.498828      0.160013      4.106867
  H       1.171409      0.206958      3.832356
  H       0.516072     -1.012919      4.948049
  H       1.272022     -1.432593      2.007793
  H       1.884992     -2.362294      3.387360
  H      -0.166678     -3.600612      3.565979
  H      -0.309644     -3.185649      1.865059
  H      -1.507213     -2.343685      0.454385
  H      -1.937432     -0.681189      0.849944
  H      -9.364183      0.955346      5.265099
  H     -10.052690      0.583960      3.670895
  H     -11.108490      0.666086      5.098115
  H     -10.014376     -1.357572      6.066244
  H     -10.656296     -1.740111      4.465077
  H      -7.730015     -1.046043      5.098552
  H      -8.382744     -1.296493      3.465767
  H      -9.354766     -3.499524      6.333677
  H      -7.716970     -2.880067      6.636011
  H      -6.726039     -4.978862      6.326309
  H      -8.327301     -5.545055      6.804849
  H      -7.613385     -6.719620      4.742032
  H      -8.937086     -5.625911      4.323163
  H      -7.484090     -6.356516      2.079579
  H      -9.686497     -5.550389      2.111500
  H      -9.178649     -3.908924      2.531280
  H      -8.991036     -5.239458     -0.231347
  H      -9.751297     -3.682691      0.162243
  H      -7.555074     -2.701996      0.724699
  H      -7.222727     -3.584617     -0.776507
  H      -5.737261     -4.126506      1.484400
  H      -6.232900     -5.431823      0.411712
  H      -6.166213     -3.112844      4.462928
  H      -7.035172     -2.878961      2.948335
  H      -2.424969    -10.886345      9.978997
  H      -1.947373    -10.031787     11.462132
  H      -0.814008    -10.150271     10.099150
  H      -3.479675     -8.589792     10.071861
  H      -1.878476     -7.855944     10.204069
  H      -1.251983     -8.788782      7.962810
  H      -2.829166     -9.577987      7.839397
  H      -4.742925     -8.217084      8.177417
  H      -4.741997     -7.347563      6.627714
  H      -4.323573     -6.073101      9.383182
  H      -5.786497     -5.967357      8.397976
  H      -4.748312     -4.659787      6.708778
  H      -4.152584     -3.959256      8.210187
  H      -2.262189     -3.048339      6.655288
  H      -2.097146     -4.031983      9.488835
  H      -2.510019     -2.439556      8.867383
  H      -0.311961     -1.840164      9.593091
  H       0.190709     -3.536163      9.635635
  H       1.401840     -2.716894      7.680413
  H       0.010981     -1.747033      7.154242
  H       0.158450     -4.806034      7.238593
  H      -0.175667     -3.810972      5.808833
  H      -2.099839     -6.002479      8.900426
  H      -1.044692     -6.482711      7.583090
  N      -4.059895     -2.875884      5.199412
  N      -4.580355     -1.947389      6.007583
  H      -5.510688     -2.162120      6.391557
  H      -3.940489     -1.601947      6.728425
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654468164023
  N      -3.136089     -3.483574      2.468108
  C      -2.849437     -4.419149      1.374172
  C      -2.232219     -5.697599      1.907561
  N      -3.078210     -6.248708      2.981719
  C      -4.267740     -6.969703      2.481986
  C      -5.365005     -6.800765      3.518223
  N      -5.568707     -5.367971      3.771085
  Mo     -3.858301     -4.351245      4.151459
  N      -2.779382     -5.416203      5.569758
  C      -1.700872     -6.202478      4.983224
  C      -2.298665     -7.089907      3.914493
  H      -1.211721     -6.857457      5.717188
  H      -0.895827     -5.574994      4.544020
  H      -2.982749     -7.795691      4.403565
  H      -1.535316     -7.668676      3.361872
  H      -6.277538     -7.303062      3.161921
  H      -5.070801     -7.317145      4.452101
  H      -4.587092     -6.509937      1.537586
  H      -4.024971     -8.031482      2.288814
  H      -2.154695     -4.008276      0.632339
  H      -3.771418     -4.651727      0.809279
  H      -1.253793     -5.465014      2.351000
  H      -2.083469     -6.444241      1.102935
  C      -1.980302     -0.728991     -3.516698
  C      -2.371528     -0.575476     -2.048352
  C      -2.990182     -1.868852     -1.492640
  N      -3.419747     -1.870697     -0.099522
  C      -4.546934     -0.989928      0.182668
  C      -5.050715     -1.231563      1.600342
  C      -3.922870     -1.106535      2.619684
  C      -2.737406     -2.043449      2.296847
  C      -1.562490     -1.753844      3.274178
  C      -1.074009     -0.295389      3.418947
  C       0.332849     -0.445807      4.006084
  C       0.915462     -1.610526      3.195667
  C      -0.270673     -2.583699      3.012643
  C      -2.332680     -1.673358      0.851370
  C     -10.058586      0.399414      4.738503
  C      -9.829606     -1.086819      5.004767
  C      -8.483063     -1.555053      4.458192
  N      -8.268206     -2.990915      4.565989
  C      -8.220373     -3.440623      5.956272
  C      -7.689189     -4.879629      6.052058
  C      -7.865118     -5.607741      4.725782
  C      -6.990466     -4.937404      3.635076
  C      -7.537706     -5.327181      2.225392
  C      -8.986269     -4.843537      1.935767
  C      -8.999462     -4.491050      0.442828
  C      -7.616376     -3.868323      0.227253
  C      -6.685911     -4.776245      1.046361
  C      -7.072388     -3.405218      3.831719
  C      -1.890599    -10.038509     10.360441
  C      -2.420614     -8.722645      9.794417
  C      -2.401570     -8.713575      8.255678
  N      -2.921484     -7.528038      7.591189
  C      -4.371472     -7.320500      7.740780
  C      -4.684865     -5.981609      8.401908
  C      -4.091088     -4.827852      7.587525
  C      -2.661856     -5.117828      7.022553
  C      -1.732980     -3.889341      7.257109
  C      -1.674140     -3.317512      8.709387
  C      -0.191737     -2.965338      8.975633
  C       0.452707     -2.919596      7.583187
  C      -0.257224     -4.055831      6.844130
  C      -2.123641     -6.330621      7.816418
  H      -1.527586      0.190007     -3.915648
  H      -2.857815     -0.966418     -4.138219
  H      -1.252318     -1.544773     -3.649212
  H      -3.086810      0.255489     -1.938536
  H      -1.483386     -0.304571     -1.454380
  H      -3.867691     -2.135624     -2.107933
  H      -2.258727     -2.689051     -1.615390
  H      -4.270875      0.085870      0.074025
  H      -5.340145     -1.198527     -0.553646
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  H      -3.548064     -0.068921      2.611829
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  H      -1.742369      0.307059      4.049894
  H       0.934441      0.472897      3.942266
  H       0.263590     -0.725624      5.071140
  H       1.250730     -1.235255      2.214802
  H       1.784889     -2.081927      3.676435
  H      -0.205312     -3.417307      3.726292
  H      -0.258864     -3.036556      2.012100
  H      -1.458475     -2.241859      0.503653
  H      -2.006221     -0.611981      0.882283
  H      -9.268857      1.010966      5.201919
  H     -10.054690      0.615155      3.659034
  H     -11.022860      0.735924      5.144852
  H      -9.886261     -1.276669      6.088423
  H     -10.626944     -1.686778      4.536051
  H      -7.664529     -0.988316      4.967146
  H      -8.423039     -1.292969      3.388238
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  H      -7.580057     -2.757968      6.569313
  H      -6.617572     -4.867286      6.293068
  H      -8.193561     -5.411347      6.872091
  H      -7.590568     -6.667433      4.822887
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  H      -7.542876     -6.427305      2.170921
  H      -9.737943     -5.600402      2.200891
  H      -9.208217     -3.945598      2.531982
  H      -9.095428     -5.405012     -0.168058
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  H      -7.322260     -3.794516     -0.829690
  H      -5.785421     -4.261943      1.408155
  H      -6.336382     -5.609312      0.417103
  H      -6.144137     -3.068770      4.328544
  H      -7.091463     -2.904265      2.854617
  H      -2.497172    -10.890729     10.016125
  H      -1.901072    -10.043508     11.459770
  H      -0.854007    -10.219237     10.035546
  H      -3.451728     -8.552102     10.146430
  H      -1.817134     -7.883076     10.175291
  H      -1.360218     -8.860114      7.913705
  H      -2.972292     -9.585295      7.889755
  H      -4.803169     -8.145377      8.330638
  H      -4.856262     -7.347714      6.746422
  H      -4.288429     -5.980286      9.430719
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  H      -4.095937     -3.908131      8.189019
  H      -2.145291     -3.111348      6.597291
  H      -2.048517     -4.035212      9.453067
  H      -2.310148     -2.424056      8.798859
  H      -0.069477     -2.029970      9.540443
  H       0.283858     -3.764341      9.566923
  H       1.547312     -3.025604      7.606870
  H       0.224264     -1.958451      7.090690
  H       0.149354     -5.021001      7.189926
  H      -0.123531     -4.016004      5.755361
  H      -2.083800     -6.025463      8.882504
  H      -1.083137     -6.565066      7.545572
  N      -4.066500     -2.893909      5.199862
  N      -4.595797     -1.969683      6.004290
  H      -5.525205     -2.186117      6.390838
  H      -3.960045     -1.613067      6.722394
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654978686237
  N      -3.140797     -3.485567      2.460862
  C      -2.862068     -4.428682      1.371618
  C      -2.246883     -5.706374      1.911143
  N      -3.089782     -6.249934      2.991577
  C      -4.279274     -6.975648      2.500224
  C      -5.373509     -6.798078      3.538095
  N      -5.577879     -5.362803      3.773627
  Mo     -3.867680     -4.342633      4.148394
  N      -2.793959     -5.403131      5.574759
  C      -1.713737     -6.191962      4.994923
  C      -2.309915     -7.084974      3.929621
  H      -1.226187     -6.842540      5.734290
  H      -0.908559     -5.567238      4.553019
  H      -2.994122     -7.788699      4.421699
  H      -1.545827     -7.666633      3.380971
  H      -6.285808     -7.307277      3.192836
  H      -5.073578     -7.301892      4.476864
  H      -4.600506     -6.523863      1.552818
  H      -4.036472     -8.038897      2.315669
  H      -2.167323     -4.024740      0.625245
  H      -3.786572     -4.661534      0.810560
  H      -1.265839     -5.473634      2.349246
  H      -2.102545     -6.457613      1.109989
  C      -1.964109     -0.760316     -3.533119
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  C      -2.992890     -1.866344     -1.500252
  N      -3.405980     -1.856820     -0.102163
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  C      -4.993957     -1.168294      1.617394
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  C       0.973860     -1.744330      3.111805
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  C      -7.000164     -4.932632      3.632186
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  C      -1.811173    -10.001583     10.370161
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  N      -2.864020     -7.533342      7.569736
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  C      -4.129312     -4.873742      7.591676
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  C      -1.816084     -3.844049      7.282614
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  H      -1.483366      0.142633     -3.935947
  H      -2.856284     -0.965375     -4.145209
  H      -1.267043     -1.601207     -3.674659
  H      -3.016437      0.261083     -1.941421
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  H      -3.886991     -2.098699     -2.105625
  H      -2.294104     -2.712874     -1.634117
  H      -4.183401      0.128504      0.089645
  H      -5.305141     -1.112768     -0.532968
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  H      -5.453334     -2.163959      1.676116
  H      -3.443405     -0.060024      2.618774
  H      -4.215160     -1.283845      3.638638
  H      -1.893412     -2.097639      4.236682
  H      -0.908439      0.136272      2.406933
  H      -1.601419      0.252810      4.035455
  H       1.076391      0.336572      3.860166
  H       0.396596     -0.842636      5.003086
  H       1.293397     -1.377642      2.122440
  H       1.841106     -2.242416      3.568889
  H      -0.191461     -3.513380      3.673842
  H      -0.272448     -3.136682      1.959980
  H      -1.455024     -2.307757      0.479417
  H      -1.931265     -0.656547      0.862801
  H      -9.329310      0.980454      5.266863
  H     -10.080669      0.599399      3.703481
  H     -11.079643      0.695075      5.170347
  H      -9.951480     -1.323172      6.110960
  H     -10.657450     -1.717002      4.539025
  H      -7.708080     -1.015744      5.045492
  H      -8.428894     -1.289722      3.444558
  H      -9.288587     -3.444109      6.377694
  H      -7.640714     -2.820630      6.609685
  H      -6.661345     -4.920005      6.302332
  H      -8.243860     -5.483202      6.844091
  H      -7.599378     -6.690491      4.777428
  H      -8.934474     -5.601578      4.381573
  H      -7.526790     -6.382133      2.116464
  H      -9.734716     -5.594315      2.177241
  H      -9.232869     -3.940583      2.552098
  H      -9.095324     -5.326341     -0.185699
  H      -9.858932     -3.767466      0.192577
  H      -7.658017     -2.759225      0.685276
  H      -7.353142     -3.668893     -0.805694
  H      -5.810820     -4.156359      1.427839
  H      -6.325331     -5.487597      0.396721
  H      -6.168376     -3.081156      4.388119
  H      -7.090477     -2.881160      2.901700
  H      -2.370173    -10.878763     10.008342
  H      -1.853145    -10.008568     11.468737
  H      -0.758842    -10.137189     10.075306
  H      -3.428759     -8.584919     10.110775
  H      -1.826535     -7.844939     10.188111
  H      -1.262112     -8.802669      7.940371
  H      -2.842693     -9.591726      7.869946
  H      -4.740712     -8.228938      8.243415
  H      -4.784552     -7.387019      6.681453
  H      -4.308668     -6.072151      9.408785
  H      -5.788347     -5.977602      8.448874
  H      -4.778955     -4.681480      6.729743
  H      -4.159770     -3.970884      8.217326
  H      -2.280483     -3.068999      6.653977
  H      -2.084428     -4.069943      9.477840
  H      -2.445141     -2.457626      8.875112
  H      -0.217818     -1.959794      9.591553
  H       0.229970     -3.672093      9.568319
  H       1.419936     -2.818587      7.609426
  H       0.035462     -1.808407      7.143284
  H       0.122374     -4.872189      7.156684
  H      -0.224331     -3.842768      5.755667
  H      -2.099355     -6.012149      8.885780
  H      -1.063088     -6.500289      7.555503
  N      -4.068109     -2.881768      5.192707
  N      -4.590397     -1.955044      6.000440
  H      -5.512050     -2.178203      6.401360
  H      -3.945526     -1.591118      6.706609
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654314834563
  N      -3.116045     -3.476977      2.431978
  C      -2.831900     -4.419969      1.345103
  C      -2.208584     -5.692369      1.888852
  N      -3.046338     -6.237624      2.973017
  C      -4.232276     -6.972425      2.486868
  C      -5.324805     -6.799630      3.527705
  N      -5.539944     -5.364453      3.760295
  Mo     -3.835672     -4.331921      4.121858
  N      -2.749305     -5.372286      5.553397
  C      -1.666129     -6.158875      4.974530
  C      -2.259680     -7.062426      3.915560
  H      -1.169071     -6.800047      5.715469
  H      -0.867162     -5.532141      4.524670
  H      -2.939124     -7.766554      4.413403
  H      -1.493348     -7.642925      3.368683
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  H      -4.558855     -6.525163      1.539235
  H      -3.983021     -8.034530      2.304054
  H      -2.138203     -4.012520      0.597928
  H      -3.754550     -4.659502      0.783900
  H      -1.228168     -5.450690      2.324044
  H      -2.060610     -6.445304      1.089979
  C      -2.022452     -0.800265     -3.581811
  C      -2.373145     -0.622032     -2.105979
  C      -3.016836     -1.891213     -1.523778
  N      -3.408665     -1.870846     -0.119821
  C      -4.499188     -0.953433      0.187868
  C      -4.978322     -1.178589      1.617264
  C      -3.825051     -1.083885      2.610942
  C      -2.676905     -2.054090      2.258519
  C      -1.469169     -1.827610      3.210967
  C      -0.936730     -0.391207      3.408391
  C       0.470622     -0.612861      3.971147
  C       1.009964     -1.753336      3.097783
  C      -0.208474     -2.675433      2.868869
  C      -2.291824     -1.707755      0.802258
  C     -10.117356      0.314865      4.855246
  C      -9.867116     -1.172788      5.098061
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  N      -8.272058     -3.048092      4.630658
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  C      -6.720636     -4.611627      1.056783
  C      -7.062761     -3.422247      3.896965
  C      -1.952793     -9.997736     10.362067
  C      -2.485494     -8.694433      9.770207
  C      -2.373475     -8.675117      8.235247
  N      -2.885849     -7.499964      7.545805
  C      -4.346490     -7.325837      7.622174
  C      -4.722503     -6.008426      8.293571
  C      -4.118086     -4.825515      7.530381
  C      -2.667402     -5.078481      7.009340
  C      -1.789990     -3.816424      7.279874
  C      -1.824093     -3.237575      8.730289
  C      -0.366324     -2.860517      9.081195
  C       0.347043     -2.777639      7.725432
  C      -0.289364     -3.924877      6.937402
  C      -2.129215     -6.284510      7.815335
  H      -1.554928      0.102109     -4.001171
  H      -2.921268     -1.019606     -4.179119
  H      -1.320329     -1.636912     -3.723649
  H      -3.060705      0.230754     -1.987119
  H      -1.463314     -0.372405     -1.535845
  H      -3.918849     -2.133978     -2.113330
  H      -2.316197     -2.735645     -1.660533
  H      -4.190810      0.112775      0.071979
  H      -5.315506     -1.135464     -0.530184
  H      -5.760010     -0.443916      1.868355
  H      -5.431125     -2.177157      1.686200
  H      -3.421066     -0.057598      2.595066
  H      -4.172275     -1.283028      3.630212
  H      -1.839393     -2.162654      4.193262
  H      -0.865067      0.148707      2.450017
  H      -1.578359      0.203945      4.073056
  H       1.099564      0.289301      3.946946
  H       0.402396     -0.943780      5.021564
  H       1.353794     -1.338325      2.136202
  H       1.865023     -2.278196      3.548155
  H      -0.162460     -3.560539      3.519154
  H      -0.228423     -3.056498      1.838319
  H      -1.449618     -2.315774      0.439969
  H      -1.923346     -0.660597      0.816113
  H      -9.347233      0.931881      5.343329
  H     -10.098646      0.550569      3.780064
  H     -11.094480      0.627097      5.250081
  H      -9.939664     -1.383353      6.176589
  H     -10.646799     -1.776871      4.605505
  H      -7.702751     -1.051659      5.110939
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  H      -9.257507     -3.516523      6.412815
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  H      -6.615182     -4.966872      6.310536
  H      -8.190798     -5.550921      6.849090
  H      -7.542233     -6.723067      4.763835
  H      -8.890019     -5.642646      4.389858
  H      -7.481750     -6.366300      2.089977
  H      -9.708818     -5.638818      2.225352
  H      -9.242398     -3.979774      2.621223
  H      -9.123275     -5.311430     -0.144627
  H      -9.925764     -3.783498      0.277530
  H      -7.748134     -2.715834      0.740625
  H      -7.444713     -3.594663     -0.768790
  H      -5.850704     -4.060295      1.438346
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  H      -7.072842     -2.880338      2.941878
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  H      -0.893128    -10.146542     10.101694
  H      -3.540681     -8.556339     10.059287
  H      -1.931423     -7.840182     10.191337
  H      -1.309587     -8.790510      7.956933
  H      -2.895939     -9.560212      7.831077
  H      -4.790150     -8.172562      8.170648
  H      -4.777031     -7.338614      6.602662
  H      -4.373534     -6.019206      9.339452
  H      -5.818949     -5.909436      8.330281
  H      -4.737639     -4.621583      6.648414
  H      -4.155437     -3.923582      8.157244
  H      -2.202669     -3.055151      6.599805
  H      -2.230693     -3.957386      9.454598
  H      -2.477746     -2.353767      8.774418
  H      -0.293368     -1.932959      9.666984
  H       0.094116     -3.660883      9.682907
  H       1.441608     -2.852272      7.805024
  H       0.115914     -1.817397      7.232911
  H       0.133256     -4.881194      7.286615
  H      -0.103376     -3.860105      5.857629
  H      -2.145305     -5.987818      8.885105
  H      -1.072552     -6.489798      7.590638
  N      -4.043592     -2.867874      5.160759
  N      -4.571589     -1.940441      5.965575
  H      -5.494150     -2.164477      6.361720
  H      -3.930826     -1.571413      6.673138
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654960916387
  N      -3.152444     -3.467698      2.444933
  C      -2.873489     -4.409583      1.355671
  C      -2.242627     -5.679899      1.894449
  N      -3.073809     -6.228938      2.981305
  C      -4.260150     -6.965169      2.498186
  C      -5.349367     -6.796335      3.542843
  N      -5.564989     -5.362233      3.779283
  Mo     -3.861874     -4.326544      4.137687
  N      -2.767933     -5.369460      5.561514
  C      -1.685106     -6.151575      4.976690
  C      -2.280626     -7.053976      3.917937
  H      -1.184604     -6.793610      5.714881
  H      -0.888885     -5.521572      4.526148
  H      -2.955815     -7.761493      4.416817
  H      -1.515102     -7.630784      3.366121
  H      -6.259137     -7.313598      3.203440
  H      -5.039035     -7.297560      4.479843
  H      -4.591332     -6.516583      1.552536
  H      -4.009562     -8.026439      2.312444
  H      -2.186875     -4.000539      0.603443
  H      -3.799950     -4.651956      0.801761
  H      -1.261148     -5.435520      2.325547
  H      -2.095727     -6.431369      1.094026
  C      -1.995644     -0.783164     -3.558564
  C      -2.359756     -0.606601     -2.085797
  C      -3.013612     -1.874539     -1.512281
  N      -3.418811     -1.855067     -0.112141
  C      -4.508832     -0.933789      0.185929
  C      -5.000242     -1.155904      1.611380
  C      -3.854318     -1.068240      2.614011
  C      -2.707871     -2.045015      2.272656
  C      -1.508660     -1.815219      3.235405
  C      -0.939994     -0.386543      3.380402
  C       0.454631     -0.619723      3.969711
  C       0.973067     -1.813520      3.157021
  C      -0.266932     -2.712741      2.955476
  C      -2.309866     -1.696761      0.820249
  C     -10.115997      0.342610      4.818994
  C      -9.873522     -1.144524      5.071683
  C      -8.515155     -1.593407      4.537254
  N      -8.288877     -3.030740      4.617184
  C      -8.247341     -3.513910      5.996970
  C      -7.704362     -4.951139      6.062855
  C      -7.863026     -5.646845      4.717370
  C      -6.990666     -4.942550      3.646037
  C      -7.534554     -5.295027      2.224126
  C      -8.981730     -4.803047      1.944239
  C      -8.995616     -4.427574      0.457057
  C      -7.612960     -3.800785      0.249271
  C      -6.680620     -4.714521      1.060330
  C      -7.084400     -3.416982      3.882013
  C      -1.875506    -10.002502     10.340700
  C      -2.428915     -8.702856      9.759896
  C      -2.337391     -8.678731      8.223622
  N      -2.867111     -7.506182      7.542607
  C      -4.327909     -7.341432      7.638781
  C      -4.702841     -6.032398      8.326219
  C      -4.119024     -4.840319      7.560996
  C      -2.674014     -5.080514      7.017184
  C      -1.798262     -3.816747      7.282568
  C      -1.782069     -3.270988      8.746488
  C      -0.314935     -2.892119      9.052358
  C       0.347096     -2.773045      7.673522
  C      -0.310601     -3.906783      6.883381
  C      -2.115705     -6.286333      7.807735
  H      -1.520671      0.118280     -3.971511
  H      -2.889504     -0.997775     -4.164955
  H      -1.295412     -1.622207     -3.695436
  H      -3.045173      0.248567     -1.971726
  H      -1.454463     -0.361589     -1.506543
  H      -3.910780     -2.112966     -2.110885
  H      -2.314621     -2.721204     -1.643736
  H      -4.195934      0.131300      0.071774
  H      -5.319990     -1.113768     -0.538463
  H      -5.778892     -0.415887      1.856196
  H      -5.460495     -2.151086      1.677422
  H      -3.444008     -0.044316      2.600643
  H      -4.211427     -1.263463      3.630301
  H      -1.906318     -2.094824      4.224259
  H      -0.842658      0.110329      2.400994
  H      -1.573507      0.252694      4.011022
  H       1.108172      0.263205      3.911924
  H       0.365755     -0.899381      5.033257
  H       1.339099     -1.453111      2.181734
  H       1.808361     -2.339008      3.642236
  H      -0.254084     -3.564794      3.650262
  H      -0.282834     -3.144823      1.945393
  H      -1.465755     -2.304683      0.463463
  H      -1.939347     -0.650089      0.840022
  H      -9.339601      0.958381      5.298702
  H     -10.101265      0.570258      3.742001
  H     -11.089181      0.663649      5.216477
  H      -9.942286     -1.346672      6.152133
  H     -10.658815     -1.747720      4.587006
  H      -7.708865     -1.031356      5.070194
  H      -8.439850     -1.307343      3.474280
  H      -9.265636     -3.469497      6.411761
  H      -7.618966     -2.840603      6.632533
  H      -6.634767     -4.939013      6.315922
  H      -8.213412     -5.506950      6.863791
  H      -7.576945     -6.705730      4.790214
  H      -8.917616     -5.619734      4.406193
  H      -7.542678     -6.392632      2.139117
  H      -9.735357     -5.561837      2.198245
  H      -9.201629     -3.914210      2.555127
  H      -9.091215     -5.332481     -0.167248
  H      -9.825937     -3.755576      0.193374
  H      -7.606811     -2.780916      0.670219
  H      -7.319384     -3.717601     -0.807374
  H      -5.788840     -4.197401      1.438972
  H      -6.316159     -5.532245      0.419467
  H      -6.163066     -3.085507      4.397063
  H      -7.099922     -2.890072      2.918612
  H      -2.431192    -10.874165      9.960876
  H      -1.938647    -10.018409     11.438220
  H      -0.818196    -10.140392     10.065230
  H      -3.481500     -8.576298     10.063525
  H      -1.877730     -7.844423     10.176255
  H      -1.276385     -8.785151      7.931325
  H      -2.858241     -9.567135      7.824622
  H      -4.758252     -8.196231      8.184907
  H      -4.772467     -7.347648      6.625221
  H      -4.337059     -6.048178      9.366279
  H      -5.799150     -5.941353      8.381007
  H      -4.754085     -4.635084      6.690662
  H      -4.152575     -3.943146      8.194622
  H      -2.241749     -3.044826      6.634921
  H      -2.157910     -4.009313      9.468903
  H      -2.438569     -2.392380      8.835001
  H      -0.226228     -1.977903      9.656651
  H       0.172308     -3.702926      9.617878
  H       1.444341     -2.841530      7.710437
  H       0.091460     -1.803245      7.212980
  H       0.130423     -4.867707      7.195601
  H      -0.164556     -3.817193      5.799085
  H      -2.117878     -5.995249      8.879070
  H      -1.060871     -6.482312      7.565184
  N      -4.068489     -2.863910      5.178630
  N      -4.594054     -1.938416      5.985934
  H      -5.518913     -2.159581      6.378992
  H      -3.953118     -1.576746      6.697007
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.653458527492
  N      -3.100290     -3.511333      2.499920
  C      -2.811418     -4.454133      1.412475
  C      -2.215521     -5.737742      1.958398
  N      -3.084539     -6.276847      3.019955
  C      -4.273063     -6.984514      2.500914
  C      -5.386398     -6.799576      3.516589
  N      -5.576063     -5.364140      3.762820
  Mo     -3.860864     -4.366441      4.173065
  N      -2.820075     -5.443510      5.611302
  C      -1.742260     -6.243961      5.043924
  C      -2.332697     -7.126424      3.967184
  H      -1.274040     -6.902137      5.789636
  H      -0.921923     -5.627815      4.617689
  H      -3.034970     -7.821585      4.445828
  H      -1.567989     -7.716888      3.429054
  H      -6.298833     -7.291318      3.145664
  H      -5.115157     -7.317591      4.456087
  H      -4.569491     -6.523545      1.549778
  H      -4.040021     -8.049709      2.315068
  H      -2.102412     -4.055268      0.678248
  H      -3.729142     -4.678412      0.836763
  H      -1.241608     -5.514668      2.416225
  H      -2.062119     -6.487769      1.157818
  C      -2.118631     -0.729621     -3.508830
  C      -2.473577     -0.582457     -2.030643
  C      -3.069471     -1.881339     -1.463254
  N      -3.460692     -1.890997     -0.059001
  C      -4.585861     -1.019243      0.257092
  C      -5.046788     -1.266442      1.687975
  C      -3.890485     -1.135696      2.673104
  C      -2.711452     -2.068679      2.317762
  C      -1.512103     -1.769162      3.260335
  C      -1.025671     -0.308435      3.380415
  C       0.389315     -0.450366      3.949282
  C       0.964861     -1.623400      3.144938
  C      -0.223912     -2.594914      2.970106
  C      -2.348825     -1.692667      0.862688
  C     -10.023851      0.430418      4.710984
  C      -9.828972     -1.066168      4.945816
  C      -8.466222     -1.540864      4.447789
  N      -8.276777     -2.982633      4.521660
  C      -8.288769     -3.474483      5.898860
  C      -7.780128     -4.923645      5.973156
  C      -7.908490     -5.608754      4.618990
  C      -6.986713     -4.915734      3.582738
  C      -7.481304     -5.257239      2.140350
  C      -8.941419     -4.823891      1.831891
  C      -8.933863     -4.420676      0.351928
  C      -7.576558     -3.727491      0.193357
  C      -6.624412     -4.613476      1.012442
  C      -7.058365     -3.390173      3.822582
  C      -1.803722     -9.988085     10.443396
  C      -2.373967     -8.697864      9.857860
  C      -2.348520     -8.710173      8.318988
  N      -2.894474     -7.549137      7.630983
  C      -4.348836     -7.366899      7.780667
  C      -4.682389     -6.044865      8.462308
  C      -4.122136     -4.872329      7.650256
  C      -2.698411     -5.134638      7.060054
  C      -1.795732     -3.883713      7.280139
  C      -1.642366     -3.379716      8.751949
  C      -0.151139     -3.017717      8.933830
  C       0.385360     -2.867759      7.504153
  C      -0.350527     -3.977370      6.749789
  C      -2.123284     -6.331744      7.846840
  H      -1.684252      0.194119     -3.917111
  H      -3.009626     -0.973420     -4.108300
  H      -1.387192     -1.538692     -3.661710
  H      -3.191247      0.243420     -1.900436
  H      -1.572493     -0.307283     -1.458557
  H      -3.962094     -2.150822     -2.055194
  H      -2.337394     -2.697215     -1.609469
  H      -4.321250      0.058828      0.142739
  H      -5.398531     -1.232445     -0.456404
  H      -5.849980     -0.558092      1.946890
  H      -5.466615     -2.278837      1.758509
  H      -3.518777     -0.096762      2.653554
  H      -4.226271     -1.341539      3.693910
  H      -1.879642     -2.059457      4.257581
  H      -0.972299      0.180597      2.393083
  H      -1.685975      0.300847      4.013181
  H       0.988876      0.468284      3.868525
  H       0.333887     -0.718587      5.018009
  H       1.299322     -1.256134      2.160871
  H       1.833894     -2.093675      3.627166
  H      -0.149228     -3.437204      3.672734
  H      -0.229359     -3.036436      1.964279
  H      -1.482304     -2.256478      0.489473
  H      -2.024895     -0.630096      0.888320
  H      -9.247583      1.017043      5.226182
  H      -9.967981      0.675257      3.639121
  H     -11.000696      0.770636      5.082603
  H      -9.938192     -1.284166      6.020044
  H     -10.612961     -1.640423      4.425247
  H      -7.663438     -1.002515      5.009774
  H      -8.352766     -1.248079      3.390249
  H      -9.318169     -3.408830      6.282823
  H      -7.664434     -2.819167      6.556694
  H      -6.719357     -4.935109      6.260794
  H      -8.326838     -5.472565      6.753614
  H      -7.645743     -6.673505      4.694732
  H      -8.951432     -5.558729      4.272933
  H      -7.436756     -6.352210      2.031874
  H      -9.666825     -5.619857      2.051921
  H      -9.215801     -3.958018      2.452789
  H      -8.971642     -5.316429     -0.291429
  H      -9.787235     -3.782172      0.078679
  H      -7.628736     -2.716949      0.633129
  H      -7.259347     -3.610158     -0.853289
  H      -5.768580     -4.062985      1.425677
  H      -6.204481     -5.399852      0.366362
  H      -6.147447     -3.081897      4.367115
  H      -7.032221     -2.860063      2.860871
  H      -2.381460    -10.863898     10.108668
  H      -1.818126     -9.978732     11.542628
  H      -0.760813    -10.140209     10.124262
  H      -3.411628     -8.557549     10.204209
  H      -1.799898     -7.834358     10.230437
  H      -1.302076     -8.834068      7.984629
  H      -2.894276     -9.602691      7.964997
  H      -4.763584     -8.210188      8.354976
  H      -4.835669     -7.382955      6.786742
  H      -4.272147     -6.046827      9.485762
  H      -5.774193     -5.942304      8.562651
  H      -4.789060     -4.680605      6.802111
  H      -4.125868     -3.963080      8.267045
  H      -2.288270     -3.093195      6.693928
  H      -1.958440     -4.135056      9.485648
  H      -2.280140     -2.499167      8.924825
  H      -0.001295     -2.120130      9.550860
  H       0.378161     -3.845598      9.432710
  H       1.480731     -2.944647      7.439198
  H       0.097739     -1.884380      7.093657
  H       0.106132     -4.949030      7.001676
  H      -0.300254     -3.866432      5.658968
  H      -2.080777     -6.022539      8.911901
  H      -1.080130     -6.541491      7.564324
  N      -4.060793     -2.905505      5.217128
  N      -4.583686     -1.974425      6.016993
  H      -5.521656     -2.177773      6.390288
  H      -3.950663     -1.632679      6.744350
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654982584996
  N      -3.140276     -3.483220      2.458093
  C      -2.859495     -4.426772      1.369760
  C      -2.243275     -5.703445      1.910507
  N      -3.087534     -6.247908      2.989125
  C      -4.276252     -6.972485      2.494970
  C      -5.371511     -6.797785      3.532121
  N      -5.576267     -5.363156      3.772578
  Mo     -3.866988     -4.341284      4.145413
  N      -2.791911     -5.399614      5.573134
  C      -1.712790     -6.190324      4.993523
  C      -2.309163     -7.083454      3.928086
  H      -1.225352     -6.839928      5.733714
  H      -0.906480     -5.567040      4.551864
  H      -2.994707     -7.786076      4.419857
  H      -1.545428     -7.665874      3.379816
  H      -6.283617     -7.305389      3.183654
  H      -5.072983     -7.305377      4.469235
  H      -4.596561     -6.518471      1.548294
  H      -4.033274     -8.035295      2.308017
  H      -2.164207     -4.023006      0.623689
  H      -3.783189     -4.661017      0.807986
  H      -1.263440     -5.468901      2.350067
  H      -2.096352     -6.454479      1.109647
  C      -1.969007     -0.776031     -3.542974
  C      -2.340023     -0.604522     -2.071364
  C      -3.001535     -1.872477     -1.506766
  N      -3.413191     -1.857517     -0.108470
  C      -4.501485     -0.934180      0.187508
  C      -4.998776     -1.160795      1.609606
  C      -3.857586     -1.080174      2.618141
  C      -2.707051     -2.054334      2.280150
  C      -1.508491     -1.802922      3.237062
  C      -0.992805     -0.356866      3.404594
  C       0.414199     -0.547313      3.978996
  C       0.971627     -1.705137      3.140529
  C      -0.236146     -2.643846      2.921999
  C      -2.307878     -1.702356      0.828498
  C     -10.085990      0.379711      4.778565
  C      -9.861152     -1.110101      5.030571
  C      -8.506386     -1.572613      4.499736
  N      -8.291703     -3.010693      4.588212
  C      -8.255958     -3.484084      5.971330
  C      -7.719696     -4.923026      6.048929
  C      -7.877356     -5.628439      4.708187
  C      -6.999233     -4.935472      3.634490
  C      -7.541125     -5.295894      2.214020
  C      -8.997324     -4.828943      1.937769
  C      -9.018952     -4.443408      0.453152
  C      -7.646887     -3.792497      0.249295
  C      -6.699597     -4.699935      1.049397
  C      -7.087182     -3.408303      3.859562
  C      -1.823406     -9.986782     10.385374
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  C      -2.318977     -8.693136      8.257950
  N      -2.861861     -7.532583      7.566482
  C      -4.322383     -7.373827      7.675880
  C      -4.696790     -6.065411      8.364564
  C      -4.129347     -4.871809      7.588589
  C      -2.690246     -5.107447      7.027767
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  C      -0.273631     -2.950133      9.020297
  C       0.340185     -2.801356      7.622310
  C      -0.342304     -3.920857      6.832995
  C      -2.115721     -6.306078      7.815562
  H      -1.488783      0.125501     -3.949560
  H      -2.860444     -0.984866     -4.154889
  H      -1.271023     -1.616910     -3.679893
  H      -3.022615      0.252822     -1.956900
  H      -1.436780     -0.365774     -1.486423
  H      -3.896739     -2.104768     -2.110613
  H      -2.305072     -2.721230     -1.638652
  H      -4.184950      0.130401      0.078938
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  H       1.033478      0.360635      3.933284
  H       0.344362     -0.849518      5.037594
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  H       1.825704     -2.210553      3.614037
  H      -0.184951     -3.515049      3.590322
  H      -0.245063     -3.045206      1.899216
  H      -1.461425     -2.306755      0.471756
  H      -1.938168     -0.655251      0.852820
  H      -9.303489      0.985955      5.260504
  H     -10.066363      0.608138      3.701804
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  H      -9.935334     -1.312418      6.110704
  H     -10.651407     -1.704193      4.542778
  H      -7.695937     -1.014048      5.030104
  H      -8.428046     -1.293408      3.435285
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  H      -8.232513     -5.470794      6.852909
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  H      -8.930965     -5.599957      4.393555
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  H      -9.736869     -5.602981      2.187061
  H      -9.233431     -3.948739      2.554787
  H      -9.100225     -5.345221     -0.177591
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  H      -7.355749     -3.693546     -0.806502
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  H      -6.329356     -5.509853      0.402067
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  H      -7.098074     -2.889109      2.892088
  H      -2.377398    -10.866951     10.023078
  H      -1.873229     -9.989577     11.483646
  H      -0.768627    -10.120766     10.098659
  H      -3.443156     -8.576274     10.109700
  H      -1.843684     -7.831067     10.195110
  H      -1.260710     -8.797367      7.955469
  H      -2.839285     -9.589705      7.876881
  H      -4.741454     -8.230496      8.227137
  H      -4.777576     -7.384933      6.667294
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  H      -5.792744     -5.980263      8.432460
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  H      -2.284834     -3.063628      6.663621
  H      -2.103893     -4.071835      9.478417
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  H      -0.164086     -2.049474      9.641304
  H       0.232221     -3.773138      9.550774
  H       1.438141     -2.868048      7.619036
  H       0.066817     -1.822695      7.191851
  H       0.110203     -4.886842      7.111825
  H      -0.233713     -3.810862      5.746389
  H      -2.106383     -6.009629      8.885044
  H      -1.062335     -6.496008      7.560070
  N      -4.067556     -2.881025      5.190622
  N      -4.589217     -1.955230      5.999519
  H      -5.518619     -2.170053      6.386516
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654231389034
  N      -3.157704     -3.459730      2.437443
  C      -2.879664     -4.396344      1.344419
  C      -2.240741     -5.664898      1.877453
  N      -3.062276     -6.220266      2.968918
  C      -4.246688     -6.964421      2.493226
  C      -5.332013     -6.799923      3.543010
  N      -5.555109     -5.365792      3.778186
  Mo     -3.855730     -4.324619      4.130881
  N      -2.745178     -5.357982      5.549891
  C      -1.660571     -6.131201      4.955144
  C      -2.256528     -7.038957      3.900762
  H      -1.146180     -6.767605      5.687874
  H      -0.874361     -5.494227      4.496858
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  H      -1.490205     -7.609373      3.343365
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  H      -5.013550     -7.297739      4.479482
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  H      -1.257557     -5.415576      2.302335
  H      -2.095292     -6.414081      1.074659
  C      -2.029667     -0.774285     -3.565030
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  C      -3.034408     -1.866653     -1.512535
  N      -3.431141     -1.847295     -0.110041
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  C      -6.683079     -4.634506      1.057880
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  H      -1.560295      0.128445     -3.981517
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  H      -4.208832      0.138194      0.082017
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  H      -4.206004     -1.263942      3.638638
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  H      -0.716726      0.019144      2.336667
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  H       0.350112     -0.932015      5.051166
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  H     -11.122489      0.631775      5.209035
  H      -9.986918     -1.389123      6.136832
  H     -10.678126     -1.771513      4.556058
  H      -7.737030     -1.056013      5.094393
  H      -8.442070     -1.314519      3.483678
  H      -9.316283     -3.522052      6.374829
  H      -7.681605     -2.881382      6.640877
  H      -6.669819     -4.966496      6.313426
  H      -8.251641     -5.553800      6.829182
  H      -7.571351     -6.726240      4.754714
  H      -8.914240     -5.647608      4.359712
  H      -7.495445     -6.369356      2.085859
  H      -9.709771     -5.600157      2.177613
  H      -9.220261     -3.948976      2.577763
  H      -9.077757     -5.289955     -0.182296
  H      -9.857194     -3.745199      0.221742
  H      -7.666660     -2.719558      0.720414
  H      -7.355607     -3.607648     -0.781557
  H      -5.808435     -4.099472      1.451575
  H      -6.292849     -5.421620      0.394305
  H      -6.172926     -3.098385      4.432183
  H      -7.080171     -2.883458      2.938169
  H      -2.429929    -10.845387      9.984096
  H      -1.947088     -9.982825     11.460743
  H      -0.816163    -10.114339     10.097426
  H      -3.475672     -8.543768     10.067339
  H      -1.870992     -7.815746     10.187573
  H      -1.256422     -8.767120      7.951368
  H      -2.838060     -9.547777      7.836994
  H      -4.739390     -8.172920      8.189914
  H      -4.741441     -7.348285      6.616953
  H      -4.339479     -6.013416      9.346695
  H      -5.787719     -5.917486      8.340652
  H      -4.721483     -4.615321      6.658778
  H      -4.133175     -3.920627      8.167715
  H      -2.201152     -3.036506      6.593954
  H      -2.220070     -3.931626      9.441855
  H      -2.418362     -2.319382      8.764527
  H      -0.225295     -1.985001      9.686186
  H       0.123500     -3.721590      9.636848
  H       1.469833     -2.861342      7.774725
  H       0.145763     -1.801851      7.245282
  H       0.145048     -4.865715      7.212685
  H      -0.109526     -3.802186      5.817866
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  H      -1.038621     -6.465270      7.573378
  N      -4.068873     -2.862515      5.172248
  N      -4.599345     -1.937123      5.976575
  H      -5.521665     -2.161411      6.372751
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655123878513
  N      -3.131021     -3.482284      2.448626
  C      -2.850481     -4.426584      1.361261
  C      -2.232865     -5.702030      1.904098
  N      -3.074475     -6.244924      2.986237
  C      -4.262382     -6.974162      2.496373
  C      -5.357403     -6.797043      3.533497
  N      -5.565213     -5.361353      3.766802
  Mo     -3.857780     -4.336824      4.135945
  N      -2.778351     -5.384756      5.567689
  C      -1.697915     -6.175547      4.990099
  C      -2.292959     -7.074638      3.928558
  H      -1.207002     -6.820240      5.732393
  H      -0.893665     -5.552313      4.544713
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  H      -1.252105     -5.465540      2.340683
  H      -2.087303     -6.454770      1.104606
  C      -2.031610     -0.775629     -3.561571
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  C      -3.027426     -1.882240     -1.512496
  N      -3.427024     -1.869220     -0.110635
  C      -4.527030     -0.961792      0.192933
  C      -5.009649     -1.191894      1.619964
  C      -3.860557     -1.091625      2.617634
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  C       0.431500     -0.586722      3.989702
  C       0.979356     -1.782660      3.198727
  C      -0.251099     -2.685237      2.951270
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  C      -7.076552     -3.409422      3.872706
  C      -1.848005     -9.981696     10.376258
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  N      -2.857438     -7.514499      7.558374
  C      -4.319531     -7.359141      7.652271
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  C      -4.128096     -4.854921      7.569678
  C      -2.684003     -5.089730      7.021675
  C      -1.813409     -3.820599      7.277615
  C      -1.776665     -3.280020      8.744149
  C      -0.299489     -2.943165      9.044239
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  H      -1.570816      0.132641     -3.975595
  H      -2.924981     -1.001932     -4.164424
  H      -1.320551     -1.604874     -3.702166
  H      -3.087950      0.240685     -1.969280
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  H      -3.923921     -2.131355     -2.107698
  H      -2.318399     -2.719959     -1.647713
  H      -4.227667      0.107224      0.079094
  H      -5.338895     -1.150598     -0.528364
  H      -5.795917     -0.461459      1.869188
  H      -5.457817     -2.192480      1.686486
  H      -3.462580     -0.062825      2.603354
  H      -4.211095     -1.291765      3.635319
  H      -1.893735     -2.083636      4.221076
  H      -0.835436      0.115698      2.383198
  H      -1.602120      0.273215      3.975798
  H       1.079875      0.300516      3.940741
  H       0.319330     -0.858678      5.053173
  H       1.383680     -1.425052      2.237806
  H       1.795589     -2.306107      3.717402
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  H      -9.314892      0.968849      5.304086
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  H      -9.933833     -1.337248      6.140746
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  H      -7.534860     -6.374918      2.111680
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  H      -9.199984     -3.903358      2.542724
  H      -9.080293     -5.299800     -0.190493
  H      -9.818990     -3.727211      0.180766
  H      -7.602529     -2.752247      0.670867
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  H      -3.464857     -8.570147     10.089171
  H      -1.866649     -7.825096     10.196144
  H      -1.257956     -8.778612      7.958597
  H      -2.834047     -9.573003      7.857776
  H      -4.743775     -8.215375      8.200780
  H      -4.762764     -7.373163      6.638314
  H      -4.341246     -6.061417      9.375962
  H      -5.802107     -5.967484      8.387776
  H      -4.766511     -4.648250      6.702411
  H      -4.161295     -3.960149      8.207045
  H      -2.272339     -3.050856      6.639145
  H      -2.172814     -4.006700      9.467285
  H      -2.405615     -2.381456      8.834652
  H      -0.183304     -2.051551      9.677065
  H       0.176372     -3.783355      9.575820
  H       1.442929     -2.874099      7.680593
  H       0.092482     -1.811713      7.228501
  H       0.109383     -4.875142      7.130944
  H      -0.204316     -3.786550      5.768639
  H      -2.119394     -5.991251      8.886275
  H      -1.058986     -6.476018      7.573779
  N      -4.064337     -2.872509      5.174523
  N      -4.591270     -1.944158      5.977113
  H      -5.517736     -2.162614      6.368252
  H      -3.952223     -1.579842      6.688411
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.654692148235
  N      -3.174240     -3.458181      2.465151
  C      -2.893855     -4.395791      1.372228
  C      -2.262221     -5.668294      1.903921
  N      -3.092856     -6.223075      2.987566
  C      -4.279779     -6.954979      2.500673
  C      -5.368208     -6.791914      3.546758
  N      -5.581432     -5.359520      3.794807
  Mo     -3.877354     -4.326664      4.157249
  N      -2.777785     -5.379674      5.571005
  C      -1.699215     -6.160390      4.977633
  C      -2.299581     -7.055655      3.916512
  H      -1.198192     -6.807072      5.711588
  H      -0.902583     -5.529760      4.528678
  H      -2.975376     -7.764260      4.413180
  H      -1.537125     -7.630954      3.359018
  H      -6.279508     -7.303986      3.202371
  H      -5.059522     -7.301884      4.479385
  H      -4.610812     -6.500452      1.557942
  H      -4.030376     -8.015348      2.308344
  H      -2.207487     -3.983264      0.622128
  H      -3.819690     -4.636101      0.816480
  H      -1.280812     -5.426306      2.335870
  H      -2.115508     -6.415491      1.099503
  C      -1.930466     -0.777874     -3.526876
  C      -2.315608     -0.598516     -2.059857
  C      -2.987702     -1.861343     -1.496305
  N      -3.411849     -1.838791     -0.101957
  C      -4.498362     -0.909083      0.180705
  C      -5.010550     -1.128569      1.598817
  C      -3.878215     -1.050226      2.617540
  C      -2.731013     -2.032567      2.293029
  C      -1.541071     -1.790136      3.261991
  C      -0.996919     -0.354589      3.420095
  C       0.379793     -0.572641      4.054845
  C       0.942361     -1.757936      3.257841
  C      -0.282079     -2.659334      2.976946
  C      -2.314571     -1.687405      0.845077
  C     -10.112736      0.384903      4.687517
  C      -9.885152     -1.100047      4.965448
  C      -8.527647     -1.568621      4.446631
  N      -8.309918     -3.004821      4.559364
  C      -8.279992     -3.456362      5.950007
  C      -7.739667     -4.892419      6.054501
  C      -7.886244     -5.620344      4.724772
  C      -7.005807     -4.940592      3.644945
  C      -7.538195     -5.327542      2.227932
  C      -9.015906     -4.929885      1.957293
  C      -9.063052     -4.555898      0.470406
  C      -7.725862     -3.839246      0.256829
  C      -6.731239     -4.692912      1.059114
  C      -7.100649     -3.410279      3.842899
  C      -1.836110     -9.994942     10.359692
  C      -2.391318     -8.696046      9.778887
  C      -2.330372     -8.686411      8.240975
  N      -2.861512     -7.515226      7.558509
  C      -4.318466     -7.335143      7.680325
  C      -4.667637     -6.024044      8.376134
  C      -4.086763     -4.835611      7.602171
  C      -2.657820     -5.091179      7.024416
  C      -1.760629     -3.840177      7.274770
  C      -1.656846     -3.341898      8.752976
  C      -0.163307     -3.041840      9.005249
  C       0.429701     -2.860723      7.602772
  C      -0.298285     -3.932796      6.788172
  C      -2.093668     -6.300987      7.802942
  H      -1.444109      0.120560     -3.933007
  H      -2.816437     -0.987489     -4.146430
  H      -1.233292     -1.621102     -3.652985
  H      -2.996236      0.261743     -1.956051
  H      -1.417575     -0.360406     -1.466685
  H      -3.878434     -2.092127     -2.107359
  H      -2.294071     -2.713818     -1.618404
  H      -4.175508      0.153540      0.071665
  H      -5.300743     -1.082415     -0.554965
  H      -5.786593     -0.382484      1.833333
  H      -5.479838     -2.119743      1.657306
  H      -3.461026     -0.028582      2.610743
  H      -4.251347     -1.242582      3.627936
  H      -1.934447     -2.086204      4.248147
  H      -0.873323      0.140474      2.442371
  H      -1.657338      0.278879      4.028608
  H       1.024682      0.317868      4.022291
  H       0.257681     -0.855837      5.113845
  H       1.363398     -1.387800      2.308985
  H       1.749899     -2.287130      3.784217
  H      -0.282007     -3.546206      3.626236
  H      -0.264285     -3.037913      1.945371
  H      -1.468691     -2.299103      0.499099
  H      -1.938266     -0.642717      0.870384
  H      -9.332416      1.000891      5.160509
  H     -10.091419      0.594878      3.607057
  H     -11.084413      0.721415      5.075675
  H      -9.962176     -1.284031      6.048622
  H     -10.672753     -1.704119      4.485698
  H      -7.719951     -0.999866      4.970305
  H      -8.446383     -1.306921      3.377924
  H      -9.301340     -3.400352      6.355931
  H      -7.655281     -2.769354      6.574446
  H      -6.672598     -4.874672      6.316703
  H      -8.256411     -5.428658      6.863768
  H      -7.599694     -6.676818      4.825078
  H      -8.938198     -5.601945      4.403609
  H      -7.474955     -6.423637      2.142740
  H      -9.717348     -5.735768      2.215672
  H      -9.289516     -4.057884      2.570193
  H      -9.101815     -5.464871     -0.154074
  H      -9.937221     -3.939987      0.211480
  H      -7.784133     -2.822850      0.681701
  H      -7.444061     -3.732739     -0.800783
  H      -5.871855     -4.120151      1.432467
  H      -6.319741     -5.484998      0.414625
  H      -6.183080     -3.067183      4.355344
  H      -7.109064     -2.907662      2.866458
  H      -2.406163    -10.865443      9.998983
  H      -1.876949    -10.000851     11.458339
  H      -0.785815    -10.143637     10.063936
  H      -3.436511     -8.558954     10.102833
  H      -1.825244     -7.838550     10.176752
  H      -1.276517     -8.805858      7.928825
  H      -2.867740     -9.573373      7.861067
  H      -4.746361     -8.186897      8.232516
  H      -4.781191     -7.335341      6.675033
  H      -4.282061     -6.045060      9.408963
  H      -5.761578     -5.922652      8.452475
  H      -4.738913     -4.615275      6.748889
  H      -4.092550     -3.942818      8.243052
  H      -2.235344     -3.048147      6.676475
  H      -2.039602     -4.081494      9.470502
  H      -2.263681     -2.434274      8.892489
  H      -0.005193     -2.173802      9.661315
  H       0.316378     -3.907719      9.490263
  H       1.525083     -2.957588      7.576346
  H       0.176461     -1.860110      7.212356
  H       0.137758     -4.918689      7.018039
  H      -0.211759     -3.782416      5.704168
  H      -2.068101     -6.007216      8.873280
  H      -1.046522     -6.507295      7.535081
  N      -4.079613     -2.869987      5.208065
  N      -4.600351     -1.947630      6.020385
  H      -5.526968     -2.164568      6.413029
  H      -3.956772     -1.590270      6.731068
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655217268567
  N      -3.144618     -3.475320      2.451983
  C      -2.866335     -4.417736      1.362414
  C      -2.243364     -5.692007      1.901495
  N      -3.079632     -6.238499      2.985782
  C      -4.266944     -6.970928      2.499311
  C      -5.360181     -6.796294      3.538881
  N      -5.570535     -5.361041      3.773150
  Mo     -3.864414     -4.333840      4.140210
  N      -2.778005     -5.381696      5.566955
  C      -1.696362     -6.166668      4.984350
  C      -2.291822     -7.066739      3.924021
  H      -1.199926     -6.810108      5.724053
  H      -0.896503     -5.539021      4.536866
  H      -2.971032     -7.771938      4.420786
  H      -1.526838     -7.645790      3.373908
  H      -6.270771     -7.309710      3.195548
  H      -5.056412     -7.298110      4.477548
  H      -4.592319     -6.523107      1.551387
  H      -4.019867     -8.033577      2.316676
  H      -2.175197     -4.012069      0.613174
  H      -3.791985     -4.654777      0.804939
  H      -1.261885     -5.453039      2.335113
  H      -2.098228     -6.443311      1.100583
  C      -2.025961     -0.747811     -3.546287
  C      -2.384479     -0.581454     -2.070976
  C      -3.031562     -1.855000     -1.502322
  N      -3.429756     -1.845297     -0.100115
  C      -4.521162     -0.929484      0.209003
  C      -5.004484     -1.162351      1.635323
  C      -3.853469     -1.077429      2.632051
  C      -2.705773     -2.049254      2.280326
  C      -1.503271     -1.814300      3.236144
  C      -0.938539     -0.386127      3.384483
  C       0.431808     -0.622144      4.026805
  C       0.980084     -1.821309      3.239906
  C      -0.257760     -2.701615      2.948968
  C      -2.316842     -1.689790      0.828009
  C     -10.109108      0.368334      4.737827
  C      -9.873539     -1.117279      5.005497
  C      -8.513689     -1.575335      4.483388
  N      -8.292760     -3.012387      4.578248
  C      -8.261150     -3.481719      5.962801
  C      -7.719112     -4.918268      6.046569
  C      -7.871473     -5.629022      4.707973
  C      -6.994412     -4.936739      3.632923
  C      -7.536785     -5.299258      2.212889
  C      -8.995665     -4.839188      1.939907
  C      -9.024605     -4.464082      0.452944
  C      -7.657819     -3.805247      0.239867
  C      -6.701016     -4.697508      1.046490
  C      -7.084349     -3.408982      3.855055
  C      -1.826114     -9.969182     10.381206
  C      -2.392811     -8.680479      9.788842
  C      -2.308464     -8.673253      8.252051
  N      -2.847558     -7.512040      7.558798
  C      -4.309048     -7.354922      7.657603
  C      -4.690486     -6.047562      8.344350
  C      -4.115769     -4.850564      7.578733
  C      -2.676010     -5.087183      7.020391
  C      -1.801194     -3.820475      7.272582
  C      -1.745359     -3.291645      8.743247
  C      -0.260711     -2.987872      9.037664
  C       0.373333     -2.820542      7.651541
  C      -0.324594     -3.906713      6.829242
  C      -2.103597     -6.284938      7.811931
  H      -1.557463      0.158361     -3.956230
  H      -2.921477     -0.963541     -4.149835
  H      -1.322181     -1.582526     -3.691042
  H      -3.072458      0.270512     -1.948762
  H      -1.477730     -0.336816     -1.493889
  H      -3.930940     -2.092443     -2.097960
  H      -2.330802     -2.698853     -1.642473
  H      -4.212240      0.137327      0.100234
  H      -5.335359     -1.107359     -0.512452
  H      -5.783960     -0.426158      1.888959
  H      -5.461469     -2.159215      1.697601
  H      -3.445435     -0.052367      2.621866
  H      -4.204885     -1.278433      3.649050
  H      -1.891875     -2.099219      4.227656
  H      -0.803550      0.099226      2.403367
  H      -1.590957      0.262197      3.985859
  H       1.091034      0.257718      3.992228
  H       0.299797     -0.896908      5.087147
  H       1.418871     -1.463393      2.294449
  H       1.771681     -2.363183      3.777480
  H      -0.274644     -3.593495      3.591178
  H      -0.242844     -3.072744      1.914767
  H      -1.471782     -2.290896      0.462500
  H      -1.950177     -0.641689      0.854452
  H      -9.333717      0.985580      5.217227
  H     -10.086433      0.586190      3.658953
  H     -11.083768      0.696240      5.125925
  H      -9.949673     -1.309338      6.087364
  H     -10.658047     -1.722058      4.521547
  H      -7.708467     -1.011226      5.015830
  H      -8.431189     -1.299640      3.418270
  H      -9.282160     -3.432315      6.370497
  H      -7.636701     -2.802433      6.595901
  H      -6.650843     -4.902688      6.304558
  H      -8.231832     -5.465341      6.851127
  H      -7.585744     -6.687073      4.793819
  H      -8.924631     -5.605501      4.391509
  H      -7.520748     -6.396605      2.125766
  H      -9.731348     -5.614333      2.197223
  H      -9.232560     -3.955718      2.552078
  H      -9.101444     -5.370983     -0.171046
  H      -9.871421     -3.811653      0.192592
  H      -7.673523     -2.785753      0.661314
  H      -7.370779     -3.714750     -0.818028
  H      -5.820659     -4.159278      1.422815
  H      -6.318921     -5.505589      0.403770
  H      -6.165744     -3.076312      4.373522
  H      -7.091628     -2.890410      2.886985
  H      -2.376690    -10.849405     10.013871
  H      -1.883885     -9.973327     11.479113
  H      -0.769106    -10.101900     10.102134
  H      -3.444859     -8.559421     10.096696
  H      -1.846475     -7.813301     10.193260
  H      -1.248074     -8.776607      7.956487
  H      -2.825691     -9.569439      7.865977
  H      -4.732213     -8.211791      8.205757
  H      -4.755592     -7.366256      6.645114
  H      -4.321803     -6.060507      9.383459
  H      -5.787116     -5.963559      8.402319
  H      -4.759625     -4.638045      6.717004
  H      -4.141500     -3.958610      8.220462
  H      -2.267217     -3.046334      6.644753
  H      -2.154153     -4.014013      9.463691
  H      -2.353668     -2.379734      8.842170
  H      -0.122923     -2.113364      9.689785
  H       0.204674     -3.848824      9.544987
  H       1.469508     -2.912123      7.658867
  H       0.126995     -1.825924      7.241223
  H       0.111318     -4.886847      7.082577
  H      -0.208307     -3.768238      5.746557
  H      -2.101339     -5.988033      8.881533
  H      -1.048642     -6.474260      7.562964
  N      -4.070629     -2.871866      5.182348
  N      -4.596532     -1.945778      5.987813
  H      -5.523055     -2.164401      6.378862
  H      -3.956786     -1.583366      6.699396
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655126272495
  N      -3.150850     -3.471032      2.445016
  C      -2.871879     -4.412775      1.355590
  C      -2.247999     -5.686689      1.893381
  N      -3.084477     -6.233598      2.977013
  C      -4.274333     -6.961343      2.490368
  C      -5.363496     -6.788625      3.534307
  N      -5.571509     -5.353724      3.774108
  Mo     -3.863320     -4.329435      4.136774
  N      -2.771780     -5.379517      5.558392
  C      -1.695515     -6.168917      4.971444
  C      -2.297625     -7.065887      3.912248
  H      -1.199290     -6.814654      5.709099
  H      -0.894388     -5.544672      4.521684
  H      -2.978353     -7.768840      4.410117
  H      -1.536540     -7.647402      3.359328
  H      -6.275899     -7.299987      3.193020
  H      -5.056655     -7.293801      4.470230
  H      -4.601563     -6.508588      1.545395
  H      -4.030116     -8.023690      2.302342
  H      -2.181529     -4.005557      0.605913
  H      -3.797707     -4.650203      0.798606
  H      -1.266747     -5.447398      2.327207
  H      -2.102592     -6.437408      1.091997
  C      -1.960227     -0.842969     -3.574423
  C      -2.348198     -0.652609     -2.109532
  C      -2.987440     -1.923900     -1.527133
  N      -3.410561     -1.892402     -0.132647
  C      -4.519489     -0.985946      0.139325
  C      -5.024703     -1.197376      1.561606
  C      -3.892631     -1.078727      2.576629
  C      -2.727252     -2.042393      2.262573
  C      -1.544352     -1.778594      3.235070
  C      -0.999289     -0.342374      3.373348
  C       0.353460     -0.554055      4.059950
  C       0.937696     -1.761404      3.311548
  C      -0.283064     -2.653033      2.982425
  C      -2.316695     -1.703596      0.811519
  C     -10.123865      0.349078      4.843213
  C      -9.882678     -1.140420      5.083708
  C      -8.521858     -1.584878      4.552007
  N      -8.297704     -3.023298      4.618974
  C      -8.267956     -3.520264      5.993966
  C      -7.724344     -4.957442      6.049728
  C      -7.874468     -5.640516      4.696650
  C      -6.995101     -4.926914      3.637460
  C      -7.532850     -5.260929      2.208661
  C      -8.979283     -4.766935      1.929294
  C      -8.987853     -4.373768      0.446800
  C      -7.605472     -3.742278      0.251947
  C      -6.674530     -4.663194      1.056556
  C      -7.087515     -3.403887      3.889735
  C      -1.842170     -9.970099     10.378950
  C      -2.402602     -8.680023      9.783626
  C      -2.312726     -8.673816      8.247151
  N      -2.846226     -7.511299      7.551844
  C      -4.307238     -7.349490      7.647245
  C      -4.686812     -6.040299      8.331757
  C      -4.105007     -4.845019      7.568736
  C      -2.665990     -5.086475      7.011730
  C      -1.787736     -3.821693      7.265105
  C      -1.727408     -3.298134      8.737419
  C      -0.239349     -3.017494      9.035494
  C       0.394649     -2.837952      7.651163
  C      -0.312166     -3.908850      6.816353
  C      -2.098033     -6.286579      7.803933
  H      -1.497331      0.061643     -3.994031
  H      -2.841346     -1.083791     -4.189555
  H      -1.242077     -1.669997     -3.689608
  H      -3.050479      0.191400     -2.017015
  H      -1.455916     -0.383188     -1.521054
  H      -3.872589     -2.185898     -2.133728
  H      -2.272603     -2.760198     -1.638022
  H      -4.223174      0.082680      0.014632
  H      -5.318301     -1.189315     -0.592537
  H      -5.817598     -0.466503      1.787388
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  H      -0.840342      0.126540      2.387844
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  H       1.005374      0.331404      4.029902
  H       0.191906     -0.811138      5.120484
  H       1.413581     -1.414636      2.380186
  H       1.709075     -2.291865      3.888503
  H      -0.311428     -3.548048      3.619631
  H      -0.234363     -3.019418      1.947452
  H      -1.457096     -2.299534      0.472293
  H      -1.965268     -0.650138      0.825307
  H      -9.349755      0.960483      5.331989
  H     -10.104102      0.586177      3.768380
  H     -11.098879      0.666643      5.238918
  H      -9.957003     -1.352356      6.161939
  H     -10.665765     -1.738937      4.589772
  H      -7.717725     -1.029233      5.094831
  H      -8.440726     -1.288417      3.492346
  H      -9.289799     -3.480632      6.400563
  H      -7.645778     -2.852985      6.641921
  H      -6.656434     -4.946414      6.309556
  H      -8.237749     -5.521317      6.842188
  H      -7.589281     -6.700256      4.761256
  H      -8.927041     -5.609940      4.378988
  H      -7.539591     -6.357187      2.108056
  H      -9.733186     -5.529358      2.171404
  H      -9.202667     -3.885836      2.549961
  H      -9.079348     -5.271377     -0.188568
  H      -9.818133     -3.700028      0.187571
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  H      -7.308246     -3.647037     -0.802715
  H      -5.786794     -4.147501      1.446610
  H      -6.303286     -5.471728      0.408099
  H      -6.170018     -3.079542      4.415937
  H      -7.094569     -2.866360      2.932177
  H      -2.394100    -10.848858     10.010202
  H      -1.903962     -9.973274     11.476644
  H      -0.784563    -10.106226     10.103887
  H      -3.455347     -8.555164     10.087293
  H      -1.854995     -7.814322     10.189470
  H      -1.251670     -8.780602      7.955186
  H      -2.831324     -9.568502      7.859462
  H      -4.734338     -8.204323      8.195585
  H      -4.750830     -7.360568      6.633562
  H      -4.322157     -6.054229      9.372277
  H      -5.783398     -5.952677      8.385724
  H      -4.745969     -4.627993      6.705729
  H      -4.127882     -3.953802      8.211706
  H      -2.254601     -3.044850      6.641508
  H      -2.148996     -4.015966      9.454907
  H      -2.321608     -2.377081      8.836525
  H      -0.089890     -2.154743      9.700565
  H       0.215320     -3.892178      9.529105
  H       1.490105     -2.937657      7.656142
  H       0.155367     -1.836605      7.253341
  H       0.119366     -4.894472      7.054353
  H      -0.198425     -3.755574      5.735220
  H      -2.094387     -5.989083      8.873404
  H      -1.043988     -6.480102      7.555121
  N      -4.063925     -2.867826      5.181099
  N      -4.585366     -1.940146      5.987292
  H      -5.512904     -2.153609      6.378487
  H      -3.943387     -1.579364      6.697832
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655304921343
  N      -3.144910     -3.472448      2.445938
  C      -2.863356     -4.415385      1.357775
  C      -2.239834     -5.688531      1.898640
  N      -3.078251     -6.234829      2.981199
  C      -4.265540     -6.965244      2.492176
  C      -5.358676     -6.792694      3.531933
  N      -5.568792     -5.358014      3.770131
  Mo     -3.863041     -4.329913      4.135189
  N      -2.774609     -5.376118      5.561987
  C      -1.695592     -6.165466      4.980063
  C      -2.293289     -7.064696      3.920332
  H      -1.201579     -6.809674      5.720651
  H      -0.893345     -5.541173      4.532414
  H      -2.974837     -7.767500      4.417314
  H      -1.529889     -7.646464      3.370894
  H      -6.269600     -7.304767      3.187211
  H      -5.055161     -7.297169      4.469275
  H      -4.590369     -6.514752      1.545300
  H      -4.019031     -8.027529      2.306828
  H      -2.171501     -4.008993      0.609332
  H      -3.787874     -4.653908      0.799100
  H      -1.259722     -5.448038      2.334361
  H      -2.092074     -6.440151      1.098507
  C      -2.020208     -0.780873     -3.564955
  C      -2.386023     -0.605547     -2.092485
  C      -3.026956     -1.878970     -1.516661
  N      -3.430322     -1.861364     -0.116072
  C      -4.528385     -0.950210      0.182422
  C      -5.015707     -1.176174      1.608467
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  C       0.399655     -0.600644      4.045576
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  C      -9.870067     -1.128827      5.047686
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  C      -7.869756     -5.635856      4.701395
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  C      -7.531366     -5.286558      2.208531
  C      -8.985831     -4.816048      1.930225
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  C      -7.632190     -3.782478      0.242221
  C      -6.685482     -4.684680      1.049584
  C      -7.083742     -3.408475      3.866404
  C      -1.840055     -9.954693     10.391610
  C      -2.405424     -8.669115      9.791195
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  N      -2.841807     -7.506667      7.554076
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  C      -4.692788     -6.046019      8.328353
  C      -4.113760     -4.845546      7.570911
  C      -2.673187     -5.081106      7.015215
  C      -1.800108     -3.812740      7.268306
  C      -1.741267     -3.289449      8.741276
  C      -0.251923     -3.028928      9.047534
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  H      -1.556394      0.125339     -3.980089
  H      -2.911701     -1.007602     -4.170422
  H      -1.310043     -1.611742     -3.700301
  H      -3.080253      0.242647     -1.979742
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  H      -3.922505     -2.126788     -2.113856
  H      -2.320210     -2.719258     -1.647817
  H      -4.225638      0.117709      0.067443
  H      -5.338648     -1.138138     -0.540937
  H      -5.800716     -0.443118      1.853920
  H      -5.466616     -2.175406      1.676259
  H      -3.466954     -0.050004      2.593066
  H      -4.223434     -1.272984      3.625995
  H      -1.909757     -2.064234      4.221262
  H      -0.780205      0.090973      2.367598
  H      -1.612880      0.298809      3.922155
  H       1.067342      0.272869      4.012569
  H       0.231299     -0.849016      5.107091
  H       1.459746     -1.488280      2.378923
  H       1.717577     -2.368257      3.892171
  H      -0.316774     -3.592831      3.585378
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  H      -1.472469     -2.292631      0.456678
  H      -1.960457     -0.643213      0.835935
  H      -9.330078      0.972144      5.277413
  H     -10.090158      0.587521      3.718959
  H     -11.080408      0.682832      5.191769
  H      -9.941848     -1.331799      6.127863
  H     -10.656153     -1.729091      4.560661
  H      -7.705006     -1.021211      5.049787
  H      -8.434406     -1.295516      3.452681
  H      -9.275632     -3.454111      6.387355
  H      -7.629237     -2.827438      6.614570
  H      -6.645938     -4.926044      6.303067
  H      -8.226667     -5.492427      6.846432
  H      -7.585578     -6.695117      4.776687
  H      -8.923287     -5.607386      4.386511
  H      -7.521755     -6.383667      2.116060
  H      -9.727698     -5.587824      2.179785
  H      -9.220538     -3.934230      2.545504
  H      -9.084062     -5.336546     -0.183940
  H      -9.845491     -3.773956      0.183574
  H      -7.643045     -2.764869      0.668307
  H      -7.339387     -3.689254     -0.813800
  H      -5.804080     -4.153797      1.433593
  H      -6.304612     -5.492125      0.405376
  H      -6.163909     -3.078649      4.384541
  H      -7.094763     -2.882827      2.902217
  H      -2.384107    -10.837547     10.020901
  H      -1.908307     -9.956756     11.488920
  H      -0.779990    -10.084390     10.122942
  H      -3.460728     -8.550999     10.088800
  H      -1.865819     -7.799375     10.199083
  H      -1.243041     -8.766210      7.970068
  H      -2.817674     -9.563281      7.866308
  H      -4.730471     -8.209995      8.183858
  H      -4.742165     -7.360437      6.625203
  H      -4.331821     -6.061325      9.370121
  H      -5.789954     -5.963783      8.378521
  H      -4.754647     -4.625902      6.708755
  H      -4.139131     -3.957716      8.218466
  H      -2.270190     -3.038363      6.644411
  H      -2.178521     -3.999320      9.457212
  H      -2.322004     -2.359138      8.834903
  H      -0.095266     -2.176737      9.724517
  H       0.191869     -3.915143      9.530506
  H       1.481517     -2.944878      7.672931
  H       0.154129     -1.831549      7.279584
  H       0.104590     -4.886716      7.045592
  H      -0.209798     -3.731658      5.740258
  H      -2.104069     -5.980185      8.878589
  H      -1.045016     -6.465141      7.564679
  N      -4.070189     -2.867436      5.176692
  N      -4.596541     -1.940987      5.981735
  H      -5.523754     -2.158402      6.371654
  H      -3.957341     -1.577395      6.693260
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655340741370
  N      -3.142620     -3.472403      2.447132
  C      -2.860442     -4.413930      1.357809
  C      -2.238848     -5.688736      1.897105
  N      -3.077922     -6.235853      2.978809
  C      -4.264863     -6.966217      2.488888
  C      -5.358577     -6.793460      3.528044
  N      -5.568573     -5.358560      3.765168
  Mo     -3.862910     -4.331812      4.134429
  N      -2.776684     -5.381054      5.561247
  C      -1.697217     -6.169760      4.979384
  C      -2.293404     -7.066904      3.917149
  H      -1.205240     -6.815678      5.719822
  H      -0.893754     -5.545088      4.534455
  H      -2.975099     -7.771130      4.411913
  H      -1.529135     -7.647179      3.367320
  H      -6.269180     -7.305804      3.183335
  H      -5.055364     -7.297381      4.465761
  H      -4.588852     -6.515867      1.541771
  H      -4.018300     -8.028575      2.303868
  H      -2.167269     -4.007094      0.610904
  H      -3.784433     -4.650464      0.797485
  H      -1.258431     -5.450271      2.333176
  H      -2.091975     -6.439315      1.095850
  C      -2.025598     -0.766618     -3.559110
  C      -2.390721     -0.595091     -2.086035
  C      -3.029943     -1.870515     -1.512723
  N      -3.432046     -1.856479     -0.111770
  C      -4.530915     -0.947228      0.189444
  C      -5.016137     -1.175821      1.615788
  C      -3.868500     -1.078530      2.615379
  C      -2.713012     -2.044039      2.271469
  C      -1.514894     -1.794071      3.228474
  C      -0.943682     -0.367903      3.354152
  C       0.392616     -0.601530      4.065238
  C       0.964814     -1.831131      3.341729
  C      -0.270006     -2.687263      2.968079
  C      -2.323047     -1.688077      0.818398
  C     -10.114313      0.360484      4.765002
  C      -9.876475     -1.126317      5.024161
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  N      -8.293939     -3.017409      4.585290
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  C      -7.650851     -3.788014      0.241252
  C      -6.699076     -4.688764      1.044252
  C      -7.085291     -3.408623      3.859608
  C      -1.832375     -9.941438     10.407866
  C      -2.399578     -8.659425      9.801585
  C      -2.301387     -8.662683      8.265577
  N      -2.836529     -7.507924      7.558371
  C      -4.298776     -7.351085      7.644682
  C      -4.687026     -6.046300      8.332450
  C      -4.108368     -4.845495      7.574910
  C      -2.670489     -5.083101      7.013456
  C      -1.795211     -3.814888      7.260275
  C      -1.726971     -3.290608      8.732687
  C      -0.233564     -3.058534      9.038612
  C       0.402769     -2.860743      7.658214
  C      -0.321633     -3.903544      6.802626
  C      -2.095461     -6.278049      7.807605
  H      -1.563303      0.141155     -3.972520
  H      -2.917175     -0.993215     -4.164506
  H      -1.314392     -1.596209     -3.696786
  H      -3.085789      0.252088     -1.970889
  H      -1.488081     -0.340253     -1.506941
  H      -3.925821     -2.117718     -2.109692
  H      -2.322573     -2.709857     -1.646501
  H      -4.229774      0.121265      0.075614
  H      -5.341850     -1.135244     -0.533151
  H      -5.801021     -0.443385      1.863513
  H      -5.466857     -2.175145      1.682313
  H      -3.467112     -0.050946      2.601539
  H      -4.221631     -1.277000      3.632342
  H      -1.906941     -2.058914      4.224839
  H      -0.758943      0.081782      2.364104
  H      -1.612876      0.307572      3.905070
  H       1.065043      0.268504      4.037203
  H       0.205939     -0.841642      5.125418
  H       1.487806     -1.504751      2.428847
  H       1.696066     -2.382080      3.950699
  H      -0.329672     -3.602695      3.573056
  H      -0.214796     -3.019002      1.921595
  H      -1.472354     -2.283995      0.457621
  H      -1.964585     -0.637116      0.841755
  H      -9.338392      0.976137      5.245575
  H     -10.094730      0.583953      3.687228
  H     -11.088314      0.685253      5.157365
  H      -9.951051     -1.324444      6.104988
  H     -10.660884     -1.729298      4.537804
  H      -7.711443     -1.017503      5.031561
  H      -8.436298     -1.299173      3.433838
  H      -9.281821     -3.449173      6.375546
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  H      -6.646188     -4.912100      6.300493
  H      -8.224933     -5.481264      6.846727
  H      -7.580138     -6.691771      4.782524
  H      -8.921386     -5.610259      4.387281
  H      -7.528181     -6.387012      2.117573
  H      -9.734146     -5.593130      2.192155
  H      -9.226573     -3.938621      2.553147
  H      -9.103747     -5.343712     -0.175543
  H      -9.864408     -3.781382      0.194544
  H      -7.660283     -2.770090      0.666554
  H      -7.363897     -3.695410     -0.816426
  H      -5.815707     -4.157178      1.422667
  H      -6.321515     -5.496708      0.398764
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  H      -7.093855     -2.885421      2.894085
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  H      -0.772239    -10.071018     10.139443
  H      -3.454850     -8.541101     10.099216
  H      -1.860718     -7.787187     10.205093
  H      -1.238102     -8.765632      7.980460
  H      -2.812923     -9.562946      7.881430
  H      -4.725649     -8.210437      8.185804
  H      -4.735613     -7.358890      6.628113
  H      -4.325089     -6.062057      9.373893
  H      -5.784113     -5.963983      8.383702
  H      -4.751965     -4.621923      6.715804
  H      -4.128816     -3.959218      8.224822
  H      -2.268322     -3.041152      6.638218
  H      -2.179877     -3.989048      9.450103
  H      -2.287937     -2.347824      8.822747
  H      -0.061277     -2.218147      9.726478
  H       0.196801     -3.958590      9.508285
  H       1.496462     -2.978593      7.659111
  H       0.179487     -1.847346      7.282397
  H       0.101061     -4.898713      7.014298
  H      -0.212411     -3.726428      5.724676
  H      -2.094047     -5.977934      8.876272
  H      -1.040023     -6.465815      7.559186
  N      -4.070047     -2.870103      5.177183
  N      -4.596148     -1.943740      5.982275
  H      -5.521291     -2.163193      6.376038
  H      -3.955321     -1.576915      6.690658
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655392892105
  N      -3.141728     -3.469305      2.448343
  C      -2.857381     -4.408548      1.357661
  C      -2.236309     -5.684472      1.894755
  N      -3.075946     -6.233747      2.974816
  C      -4.263301     -6.961879      2.482840
  C      -5.355102     -6.792295      3.524385
  N      -5.563982     -5.357884      3.764602
  Mo     -3.858757     -4.331606      4.135662
  N      -2.772308     -5.385930      5.560016
  C      -1.695317     -6.177386      4.976876
  C      -2.292731     -7.068776      3.910574
  H      -1.209077     -6.828406      5.716588
  H      -0.887858     -5.555139      4.535962
  H      -2.975579     -7.774381      4.401852
  H      -1.529109     -7.648136      3.358913
  H      -6.266377     -7.303875      3.180746
  H      -5.049838     -7.298320      4.460242
  H      -4.588021     -6.507741      1.537822
  H      -4.017281     -8.023633      2.293598
  H      -2.163082     -3.999997      0.612598
  H      -3.780545     -4.643908      0.795309
  H      -1.255772     -5.447522      2.331445
  H      -2.089418     -6.433214      1.091837
  C      -2.047904     -0.760186     -3.560819
  C      -2.413188     -0.590810     -2.087568
  C      -3.043849     -1.870249     -1.513658
  N      -3.444816     -1.858528     -0.112359
  C      -4.549944     -0.956944      0.189049
  C      -5.031438     -1.186859      1.616378
  C      -3.883508     -1.081211      2.614777
  C      -2.721702     -2.038722      2.270465
  C      -1.524498     -1.777211      3.225589
  C      -0.948507     -0.352511      3.333020
  C       0.360354     -0.582043      4.094543
  C       0.948011     -1.834598      3.421173
  C      -0.279696     -2.672274      2.981899
  C      -2.336322     -1.680983      0.816439
  C     -10.099036      0.374504      4.736173
  C      -9.862025     -1.110659      5.006149
  C      -8.503976     -1.570798      4.480769
  N      -8.283021     -3.008049      4.578166
  C      -8.246462     -3.475809      5.963446
  C      -7.700390     -4.910958      6.047613
  C      -7.859406     -5.624223      4.711090
  C      -6.988513     -4.933385      3.630373
  C      -7.538341     -5.295868      2.212838
  C      -8.996194     -4.830810      1.943558
  C      -9.028348     -4.457718      0.456076
  C      -7.659472     -3.804812      0.237695
  C      -6.704035     -4.700302      1.042166
  C      -7.077051     -3.405711      3.851822
  C      -1.848397     -9.925300     10.433571
  C      -2.415653     -8.651045      9.811224
  C      -2.291431     -8.661968      8.277022
  N      -2.818554     -7.513847      7.552716
  C      -4.282040     -7.357454      7.616620
  C      -4.681433     -6.062112      8.315827
  C      -4.097710     -4.851538      7.577076
  C      -2.661617     -5.087283      7.011775
  C      -1.787709     -3.816778      7.256504
  C      -1.708106     -3.298275      8.730796
  C      -0.210460     -3.115641      9.042071
  C       0.426245     -2.893669      7.665970
  C      -0.316510     -3.904147      6.787200
  C      -2.083388     -6.280810      7.805173
  H      -1.592131      0.150636     -3.974776
  H      -2.938331     -0.992999     -4.165553
  H      -1.331149     -1.584924     -3.698841
  H      -3.113553      0.251928     -1.972041
  H      -1.511872     -0.330173     -1.509004
  H      -3.938736     -2.123090     -2.109773
  H      -2.331397     -2.705170     -1.648065
  H      -4.256925      0.113580      0.073151
  H      -5.360571     -1.152063     -0.532032
  H      -5.820647     -0.459076      1.864218
  H      -5.475889     -2.188865      1.684805
  H      -3.488842     -0.051112      2.599742
  H      -4.234483     -1.281163      3.632289
  H      -1.915743     -2.027765      4.226493
  H      -0.726339      0.067552      2.337702
  H      -1.628089      0.343607      3.844044
  H       1.042588      0.280438      4.071233
  H       0.132232     -0.794599      5.152231
  H       1.534276     -1.533388      2.539225
  H       1.627643     -2.390488      4.083001
  H      -0.368691     -3.606985      3.552588
  H      -0.192731     -2.967973      1.926389
  H      -1.481030     -2.269981      0.455301
  H      -1.986492     -0.627170      0.838984
  H      -9.321398      0.993448      5.209562
  H     -10.082364      0.589543      3.656615
  H     -11.071681      0.703177      5.128613
  H      -9.934879     -1.300417      6.088518
  H     -10.648155     -1.716466      4.526117
  H      -7.696810     -1.005399      5.008796
  H      -8.424735     -1.297641      3.414709
  H      -9.266440     -3.428905      6.373797
  H      -7.622265     -2.794160      6.594169
  H      -6.630498     -4.892693      6.299696
  H      -8.207448     -5.457439      6.856157
  H      -7.572230     -6.681955      4.796911
  H      -8.914283     -5.601648      4.399977
  H      -7.527575     -6.393321      2.127132
  H      -9.733914     -5.602684      2.204792
  H      -9.228126     -3.945500      2.554960
  H      -9.111200     -5.364968     -0.166622
  H      -9.873115     -3.801919      0.197522
  H      -7.669235     -2.784932      0.658202
  H      -7.376104     -3.716970     -0.821387
  H      -5.819608     -4.166248      1.414527
  H      -6.328086     -5.511442      0.399717
  H      -6.156832     -3.072823      4.367590
  H      -7.086957     -2.888550      2.883107
  H      -2.377751    -10.816878     10.062421
  H      -1.935101     -9.917528     11.529550
  H      -0.782799    -10.047324     10.183918
  H      -3.476746     -8.539910     10.090337
  H      -1.890694     -7.772624     10.219576
  H      -1.223057     -8.762031      8.010769
  H      -2.792513     -9.566839      7.889821
  H      -4.716074     -8.225301      8.137528
  H      -4.701161     -7.349699      6.592776
  H      -4.329363     -6.089175      9.360440
  H      -5.779154     -5.982697      8.357325
  H      -4.740638     -4.608919      6.722643
  H      -4.111831     -3.976757      8.242573
  H      -2.268140     -3.042939      6.641033
  H      -2.190386     -3.978850      9.446234
  H      -2.234457     -2.335118      8.816561
  H      -0.015425     -2.301502      9.754993
  H       0.195787     -4.041356      9.483183
  H       1.517876     -3.029202      7.659908
  H       0.218262     -1.867625      7.316862
  H       0.098229     -4.908390      6.967197
  H      -0.213112     -3.698413      5.713691
  H      -2.086505     -5.981575      8.874144
  H      -1.026384     -6.463547      7.559326
  N      -4.063629     -2.870481      5.179931
  N      -4.586685     -1.943707      5.986297
  H      -5.512780     -2.160918      6.379010
  H      -3.944480     -1.580745      6.695469
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655337386353
  N      -3.149356     -3.473454      2.435635
  C      -2.858914     -4.413069      1.346397
  C      -2.241559     -5.690031      1.885237
  N      -3.083708     -6.237602      2.963983
  C      -4.272139     -6.963091      2.470631
  C      -5.361731     -6.794662      3.514329
  N      -5.568919     -5.360555      3.756697
  Mo     -3.862861     -4.334175      4.124730
  N      -2.774324     -5.388952      5.549009
  C      -1.701764     -6.186655      4.965647
  C      -2.303105     -7.075174      3.899667
  H      -1.221372     -6.841182      5.706029
  H      -0.890111     -5.569399      4.525326
  H      -2.988066     -7.778994      4.390571
  H      -1.541621     -7.657198      3.347958
  H      -6.274273     -7.305277      3.172607
  H      -5.054616     -7.302001      4.448782
  H      -4.597308     -6.506018      1.527236
  H      -4.027403     -8.024631      2.278443
  H      -2.160251     -4.004823      0.605404
  H      -3.779070     -4.647169      0.778459
  H      -1.261008     -5.455693      2.323330
  H      -2.095148     -6.439176      1.082629
  C      -2.004970     -0.740563     -3.562570
  C      -2.384867     -0.578607     -2.092223
  C      -3.020058     -1.861315     -1.530621
  N      -3.435333     -1.856226     -0.133329
  C      -4.545247     -0.958107      0.160377
  C      -5.041467     -1.196718      1.580979
  C      -3.905766     -1.090548      2.592835
  C      -2.735274     -2.041067      2.257980
  C      -1.550250     -1.769331      3.224548
  C      -0.966406     -0.348615      3.322399
  C       0.289050     -0.576281      4.169943
  C       0.899547     -1.859575      3.573701
  C      -0.303390     -2.664284      3.013094
  C      -2.336930     -1.679719      0.807641
  C     -10.104820      0.363425      4.773608
  C      -9.864778     -1.123130      5.032273
  C      -8.509588     -1.578562      4.495865
  N      -8.286590     -3.015701      4.586533
  C      -8.244611     -3.488589      5.970019
  C      -7.695096     -4.922633      6.046991
  C      -7.860205     -5.631974      4.709276
  C      -6.994036     -4.936998      3.627372
  C      -7.547198     -5.298284      2.210530
  C      -9.006621     -4.835914      1.944883
  C      -9.042365     -4.460259      0.458095
  C      -7.675229     -3.804174      0.238524
  C      -6.716693     -4.700573      1.038196
  C      -7.083408     -3.409858      3.853338
  C      -1.852349     -9.876126     10.475540
  C      -2.421507     -8.611898      9.834697
  C      -2.289118     -8.642421      8.301453
  N      -2.809128     -7.503662      7.557437
  C      -4.272244     -7.341699      7.609157
  C      -4.672913     -6.046865      8.308283
  C      -4.082685     -4.836277      7.573606
  C      -2.652272     -5.080564      6.998417
  C      -1.770809     -3.811106      7.225846
  C      -1.660542     -3.291209      8.698335
  C      -0.156178     -3.182467      9.001972
  C       0.472868     -2.942340      7.625869
  C      -0.307340     -3.909444      6.730373
  C      -2.072286     -6.268921      7.797848
  H      -1.546654      0.172864     -3.967861
  H      -2.889101     -0.971936     -4.177006
  H      -1.285610     -1.563537     -3.697458
  H      -3.087002      0.263012     -1.979456
  H      -1.489560     -0.320205     -1.503470
  H      -3.908583     -2.112228     -2.136889
  H      -2.305390     -2.694919     -1.661634
  H      -4.252886      0.113502      0.053243
  H      -5.347735     -1.150899     -0.570353
  H      -5.837064     -0.474022      1.823308
  H      -5.481476     -2.201043      1.639387
  H      -3.516095     -0.058551      2.587029
  H      -4.267557     -1.297381      3.605367
  H      -1.951657     -2.006211      4.225445
  H      -0.677545      0.034447      2.329236
  H      -1.663268      0.373109      3.770706
  H       0.987267      0.273555      4.166518
  H      -0.011682     -0.751718      5.216168
  H       1.590755     -1.594868      2.759247
  H       1.481001     -2.426742      4.314700
  H      -0.436523     -3.629955      3.519251
  H      -0.151749     -2.893911      1.947889
  H      -1.476277     -2.265536      0.453943
  H      -1.989635     -0.625300      0.836793
  H      -9.324765      0.980145      5.245942
  H     -10.095361      0.585511      3.695400
  H     -11.075260      0.688437      5.174433
  H      -9.930945     -1.320325      6.113845
  H     -10.653209     -1.726441      4.552855
  H      -7.699801     -1.014021      5.020742
  H      -8.437999     -1.301406      3.430308
  H      -9.263535     -3.445865      6.383709
  H      -7.619988     -2.807937      6.601264
  H      -6.623832     -4.903013      6.292921
  H      -8.196449     -5.472417      6.856821
  H      -7.572078     -6.689860      4.790228
  H      -8.916518     -5.608549      4.403042
  H      -7.534824     -6.395602      2.123342
  H      -9.741990     -5.609972      2.206280
  H      -9.239338     -3.952273      2.558148
  H      -9.124632     -5.366329     -0.166360
  H      -9.888903     -3.805589      0.202504
  H      -7.686126     -2.785668      0.662370
  H      -7.394416     -3.712449     -0.820920
  H      -5.830869     -4.167433      1.408440
  H      -6.343075     -5.510762      0.393094
  H      -6.161110     -3.076951      4.365488
  H      -7.098603     -2.890703      2.885874
  H      -2.375179    -10.774541     10.111707
  H      -1.946004     -9.855854     11.570769
  H      -0.784649     -9.995873     10.233970
  H      -3.484356     -8.501459     10.107446
  H      -1.901663     -7.726737     10.234913
  H      -1.219418     -8.747800      8.042507
  H      -2.789453     -9.551677      7.923743
  H      -4.712511     -8.210624      8.122668
  H      -4.680681     -7.328237      6.581393
  H      -4.324976     -6.076113      9.354197
  H      -5.770570     -5.965143      8.345557
  H      -4.727663     -4.579643      6.725043
  H      -4.083996     -3.966734      8.246106
  H      -2.260390     -3.038152      6.617513
  H      -2.178984     -3.937416      9.420214
  H      -2.131865     -2.298996      8.776445
  H       0.078995     -2.401663      9.739739
  H       0.213850     -4.139445      9.407491
  H       1.560038     -3.108559      7.602573
  H       0.290030     -1.901788      7.306511
  H       0.090892     -4.925981      6.871938
  H      -0.218048     -3.674893      5.661697
  H      -2.072691     -5.961433      8.864431
  H      -1.015948     -6.454215      7.550456
  N      -4.064731     -2.869471      5.164827
  N      -4.584555     -1.938837      5.969047
  H      -5.506537     -2.156572      6.370776
  H      -3.937961     -1.568937      6.670484
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655451052899
  N      -3.146656     -3.471296      2.440876
  C      -2.855242     -4.410527      1.351822
  C      -2.236839     -5.687161      1.890227
  N      -3.079004     -6.236127      2.968090
  C      -4.266762     -6.961671      2.473241
  C      -5.356997     -6.794493      3.516620
  N      -5.564530     -5.360720      3.760567
  Mo     -3.859174     -4.333741      4.130676
  N      -2.774160     -5.392558      5.555095
  C      -1.699402     -6.187089      4.971432
  C      -2.298830     -7.074358      3.903346
  H      -1.218530     -6.842307      5.711042
  H      -0.888988     -5.567385      4.532190
  H      -2.983644     -7.779579      4.392436
  H      -1.536177     -7.655042      3.351812
  H      -6.269363     -7.305047      3.174247
  H      -5.050129     -7.302709      4.450607
  H      -4.591578     -6.503635      1.530199
  H      -4.021308     -8.022859      2.280070
  H      -2.156321     -4.001256      0.611488
  H      -3.774802     -4.645264      0.783155
  H      -1.256478     -5.452649      2.328789
  H      -2.089494     -6.435614      1.087098
  C      -2.007686     -0.759973     -3.566402
  C      -2.385687     -0.592528     -2.096183
  C      -3.021558     -1.872689     -1.529582
  N      -3.436125     -1.862597     -0.132043
  C      -4.545313     -0.962833      0.159372
  C      -5.040598     -1.197173      1.580926
  C      -3.904174     -1.087371      2.591587
  C      -2.733731     -2.038949      2.259425
  C      -1.545909     -1.763104      3.221585
  C      -0.980014     -0.334022      3.321827
  C       0.315671     -0.545625      4.110880
  C       0.919929     -1.814120      3.480447
  C      -0.293329     -2.647864      2.993108
  C      -2.336766     -1.683637      0.807529
  C     -10.103144      0.360826      4.781858
  C      -9.862015     -1.125795      5.039073
  C      -8.505885     -1.579608      4.503769
  N      -8.282542     -3.016826      4.592247
  C      -8.241921     -3.492179      5.974941
  C      -7.693649     -4.926872      6.049640
  C      -7.857259     -5.633222      4.710148
  C      -6.989318     -4.936259      3.630794
  C      -7.540681     -5.293374      2.212487
  C      -8.998550     -4.826751      1.945541
  C      -9.030346     -4.445208      0.460149
  C      -7.661067     -3.791846      0.246044
  C      -6.706704     -4.694668      1.043277
  C      -7.078447     -3.409612      3.859918
  C      -1.878089     -9.898954     10.467404
  C      -2.442607     -8.631659      9.828570
  C      -2.304065     -8.657260      8.295729
  N      -2.818932     -7.514990      7.553530
  C      -4.281705     -7.348958      7.602478
  C      -4.680259     -6.056925      8.308024
  C      -4.086478     -4.844815      7.578882
  C      -2.655035     -5.089565      7.006133
  C      -1.772679     -3.823242      7.244210
  C      -1.676391     -3.306544      8.718217
  C      -0.175577     -3.142215      9.021075
  C       0.454698     -2.922160      7.641854
  C      -0.305179     -3.920568      6.763905
  C      -2.079206     -6.283155      7.800395
  H      -1.548032      0.151262     -3.975100
  H      -2.892870     -0.991600     -4.179212
  H      -1.290028     -1.584741     -3.699390
  H      -3.086726      0.250286     -1.985510
  H      -1.489325     -0.333080     -1.509496
  H      -3.910610     -2.125138     -2.134419
  H      -2.307501     -2.707194     -1.658065
  H      -4.252302      0.108246      0.048805
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  H      -4.265267     -1.290360      3.604912
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  H      -0.741565      0.072260      2.324426
  H      -1.671093      0.366501      3.810869
  H       0.998023      0.316459      4.080372
  H       0.066967     -0.731844      5.168775
  H       1.554004     -1.533261      2.625395
  H       1.558751     -2.366857      4.184269
  H      -0.391961     -3.596108      3.539149
  H      -0.178090     -2.914775      1.932254
  H      -1.477490     -2.272446      0.455433
  H      -1.987775     -0.629533      0.831729
  H      -9.324427      0.977960      5.255821
  H     -10.092580      0.584206      3.703919
  H     -11.074464      0.684328      5.181769
  H      -9.929270     -1.324382      6.120346
  H     -10.649399     -1.729257      4.558123
  H      -7.697164     -1.015556      5.030835
  H      -8.432844     -1.300505      3.438840
  H      -9.261087     -3.449373      6.388019
  H      -7.616923     -2.813265      6.607633
  H      -6.622760     -4.908561      6.297195
  H      -8.196636     -5.477958      6.857547
  H      -7.569452     -6.691346      4.789198
  H      -8.913186     -5.608998      4.402644
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  H      -9.736230     -5.600130      2.202381
  H      -9.230381     -3.944885      2.561754
  H      -9.113739     -5.348620     -0.167997
  H      -9.874692     -3.787356      0.205513
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  H      -7.377747     -3.695799     -0.812323
  H      -5.819108     -4.166229      1.416139
  H      -6.335823     -5.503882      0.395350
  H      -6.156733     -3.078004      4.374095
  H      -7.092137     -2.888411      2.893498
  H      -2.400975    -10.795246     10.098451
  H      -1.975983     -9.882270     11.562317
  H      -0.809670    -10.019668     10.229550
  H      -3.506413     -8.520405     10.097144
  H      -1.923068     -7.748652     10.233905
  H      -1.233566     -8.763778      8.040688
  H      -2.804674     -9.564298      7.913064
  H      -4.725535     -8.219971      8.109248
  H      -4.687500     -7.327685      6.573868
  H      -4.333476     -6.092102      9.354077
  H      -5.777750     -5.972505      8.344373
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  H      -2.165402     -3.978664      9.437123
  H      -2.187916     -2.335359      8.806528
  H       0.032396     -2.332854      9.735815
  H       0.222763     -4.073897      9.456906
  H       1.544543     -3.070711      7.627452
  H       0.256310     -1.892235      7.298758
  H       0.102528     -4.928959      6.936163
  H      -0.207481     -3.712411      5.690604
  H      -2.079518     -5.980786      8.868398
  H      -1.023134     -6.469737      7.552681
  N      -4.059816     -2.870487      5.172795
  N      -4.578145     -1.940549      5.978920
  H      -5.498394     -2.160231      6.383691
  H      -3.929445     -1.570324      6.678285
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655461247202
  N      -3.144545     -3.467770      2.445146
  C      -2.853563     -4.404748      1.354432
  C      -2.233735     -5.681552      1.890807
  N      -3.073808     -6.232662      2.969527
  C      -4.261540     -6.959501      2.475982
  C      -5.351542     -6.793055      3.520068
  N      -5.559903     -5.359215      3.764463
  Mo     -3.854688     -4.332635      4.134372
  N      -2.766966     -5.390811      5.557520
  C      -1.691169     -6.181844      4.970881
  C      -2.290669     -7.070063      3.903362
  H      -1.205641     -6.835790      5.708671
  H      -0.884085     -5.559352      4.529520
  H      -2.973328     -7.776753      4.393234
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  H      -6.263668     -7.304126      3.178170
  H      -5.043833     -7.301315      4.453838
  H      -4.587446     -6.501942      1.533090
  H      -4.015147     -8.020477      2.282809
  H      -2.154754     -3.993574      0.614616
  H      -3.773190     -4.639127      0.785736
  H      -1.252908     -5.446579      2.328114
  H      -2.086837     -6.428850      1.086501
  C      -2.030852     -0.773275     -3.568973
  C      -2.406369     -0.601856     -2.098545
  C      -3.029116     -1.884817     -1.523832
  N      -3.441257     -1.871163     -0.125674
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  C       0.302969     -0.540895      4.134357
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  C      -7.542003     -5.297541      2.221864
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  C      -9.031679     -4.452626      0.468063
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  C      -6.707598     -4.713335      1.045709
  C      -7.069877     -3.404616      3.854418
  C      -1.888572     -9.921422     10.449432
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  N      -2.816030     -7.518747      7.546891
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  C      -4.682336     -6.063964      8.296215
  C      -4.083305     -4.848540      7.577262
  C      -2.649674     -5.091464      7.009120
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  H      -1.580441      0.139963     -3.983477
  H      -2.915658     -1.015821     -4.178125
  H      -1.306259     -1.592317     -3.699839
  H      -3.114931      0.234994     -1.990283
  H      -1.510854     -0.331063     -1.515627
  H      -3.916974     -2.148703     -2.125592
  H      -2.307684     -2.713385     -1.649236
  H      -4.271216      0.094550      0.048953
  H      -5.358894     -1.181060     -0.564250
  H      -5.849823     -0.492935      1.825996
  H      -5.480733     -2.218606      1.652109
  H      -3.529609     -0.054186      2.581332
  H      -4.268920     -1.291268      3.610468
  H      -1.944587     -2.013329      4.226441
  H      -0.747919      0.086618      2.346382
  H      -1.684849      0.366633      3.830655
  H       0.982597      0.323571      4.112691
  H       0.049609     -0.734782      5.189922
  H       1.556770     -1.516239      2.652324
  H       1.547520     -2.361239      4.204583
  H      -0.389879     -3.590943      3.529457
  H      -0.170108     -2.888480      1.931950
  H      -1.479574     -2.266578      0.461247
  H      -1.999880     -0.624802      0.831921
  H      -9.310682      0.997260      5.216448
  H     -10.079515      0.589492      3.668426
  H     -11.061037      0.704245      5.145501
  H      -9.915697     -1.296026      6.102826
  H     -10.637805     -1.715527      4.545424
  H      -7.684501     -1.000808      5.010379
  H      -8.420733     -1.296053      3.420419
  H      -9.249396     -3.423621      6.385317
  H      -7.604606     -2.787712      6.599525
  H      -6.612613     -4.886547      6.300396
  H      -8.185860     -5.449556      6.868689
  H      -7.565672     -6.679043      4.807810
  H      -8.908016     -5.597016      4.416067
  H      -7.540460     -6.395374      2.140492
  H      -9.739828     -5.587156      2.222563
  H      -9.219848     -3.932804      2.566154
  H      -9.123962     -5.360892     -0.151822
  H      -9.872084     -3.790772      0.210766
  H      -7.658579     -2.790773      0.662131
  H      -7.378062     -3.727425     -0.816961
  H      -5.816139     -4.187020      1.412278
  H      -6.343135     -5.530005      0.403515
  H      -6.146590     -3.071027      4.364869
  H      -7.084040     -2.889398      2.884706
  H      -2.409742    -10.815236     10.072130
  H      -1.992062     -9.911675     11.543945
  H      -0.818914    -10.040811     10.216395
  H      -3.514325     -8.539361     10.081018
  H      -1.930948     -7.769716     10.228568
  H      -1.233190     -8.771967      8.032236
  H      -2.804287     -9.570224      7.892687
  H      -4.726623     -8.226179      8.089996
  H      -4.677337     -7.328741      6.557411
  H      -4.342699     -6.103150      9.344501
  H      -5.780056     -5.979825      8.325381
  H      -4.721626     -4.582223      6.726233
  H      -4.086827     -3.984830      8.257151
  H      -2.254271     -3.045319      6.647609
  H      -2.145778     -4.000200      9.445021
  H      -2.191463     -2.352472      8.827371
  H       0.036331     -2.329085      9.738654
  H       0.241443     -4.067759      9.455638
  H       1.544733     -3.050874      7.622659
  H       0.245967     -1.881571      7.301904
  H       0.112334     -4.918722      6.934073
  H      -0.210041     -3.701712      5.691728
  H      -2.083201     -5.989884      8.871499
  H      -1.019969     -6.474261      7.559689
  N      -4.056343     -2.869901      5.176976
  N      -4.575775     -1.939848      5.982451
  H      -5.501281     -2.154719      6.377453
  H      -3.931304     -1.577590      6.690000
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655489020544
  N      -3.148746     -3.470581      2.443368
  C      -2.858919     -4.408879      1.353356
  C      -2.240231     -5.685891      1.890431
  N      -3.079814     -6.235401      2.970195
  C      -4.268923     -6.960854      2.477899
  C      -5.357268     -6.792802      3.523320
  N      -5.563266     -5.358830      3.767598
  Mo     -3.856295     -4.333603      4.134938
  N      -2.768491     -5.393586      5.557539
  C      -1.694492     -6.186142      4.969527
  C      -2.296809     -7.073781      3.903234
  H      -1.209316     -6.840785      5.707028
  H      -0.887264     -5.564898      4.526739
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  H      -2.159243     -3.999335      0.613587
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  H      -1.258719     -5.452123      2.326796
  H      -2.094772     -6.433824      1.086447
  C      -2.015389     -0.775062     -3.570919
  C      -2.394409     -0.604026     -2.101336
  C      -3.020817     -1.886360     -1.529250
  N      -3.437694     -1.872754     -0.132513
  C      -4.552409     -0.978057      0.153653
  C      -5.049944     -1.211913      1.574607
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  C      -1.556063     -1.757441      3.226469
  C      -0.997508     -0.326534      3.335875
  C       0.288032     -0.535109      4.142117
  C       0.904661     -1.803707      3.522559
  C      -0.297188     -2.631757      2.997541
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  C     -10.092845      0.375981      4.757446
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  C      -7.072272     -3.403363      3.859679
  C      -1.887927     -9.916582     10.452070
  C      -2.450783     -8.648186      9.813792
  C      -2.297078     -8.666336      8.282294
  N      -2.805022     -7.521114      7.540020
  C      -4.268265     -7.355858      7.573074
  C      -4.676226     -6.073196      8.290626
  C      -4.075695     -4.850758      7.584474
  C      -2.645526     -5.092975      7.008327
  C      -1.763492     -3.826337      7.246174
  C      -1.670010     -3.307656      8.719363
  C      -0.169975     -3.126217      9.019238
  C       0.458051     -2.911943      7.637988
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  H      -1.562279      0.137679     -3.983578
  H      -2.899030     -1.015588     -4.182554
  H      -1.291889     -1.595275     -3.700505
  H      -3.101841      0.233946     -1.994331
  H      -1.499930     -0.335181     -1.515941
  H      -3.907097     -2.148696     -2.133995
  H      -2.300118     -2.715871     -1.652659
  H      -4.264799      0.094278      0.040969
  H      -5.352499     -1.178884     -0.577518
  H      -5.852191     -0.494707      1.811280
  H      -5.481126     -2.220021      1.636988
  H      -3.534032     -0.055763      2.574466
  H      -4.277049     -1.292921      3.600677
  H      -1.952619     -2.011454      4.224347
  H      -0.749169      0.083509      2.342285
  H      -1.697048      0.370093      3.818368
  H       0.968571      0.328556      4.119384
  H       0.025709     -0.720303      5.197054
  H       1.567004     -1.524515      2.688652
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  H      -0.397350     -3.593252      3.519707
  H      -0.162772     -2.870289      1.932286
  H      -1.479102     -2.272428      0.461197
  H      -1.996775     -0.629375      0.829655
  H      -9.314545      0.996268      5.228051
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  H     -11.064686      0.702918      5.153347
  H      -9.920385     -1.298756      6.109100
  H     -10.640061     -1.715506      4.549812
  H      -7.687669     -1.001366      5.020932
  H      -8.421175     -1.293340      3.429134
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  H      -8.189583     -5.453060      6.870353
  H      -7.568936     -6.679348      4.807472
  H      -8.911352     -5.596797      4.416926
  H      -7.540181     -6.392153      2.140657
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  H      -9.224029     -3.933480      2.568800
  H      -9.122189     -5.354219     -0.152808
  H      -9.872572     -3.785886      0.212874
  H      -7.660698     -2.784819      0.670279
  H      -7.377103     -3.716722     -0.811286
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  H      -6.343566     -5.522869      0.405284
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  H      -2.402671    -10.813142     10.072438
  H      -1.998273     -9.906284     11.545904
  H      -0.816320    -10.031310     10.225761
  H      -3.517420     -8.541954     10.073110
  H      -1.938003     -7.765479     10.228320
  H      -1.223886     -8.771143      8.037630
  H      -2.792980     -9.571909      7.890179
  H      -4.719032     -8.233952      8.061179
  H      -4.658221     -7.319358      6.538986
  H      -4.339931     -6.121250      9.339618
  H      -5.774078     -5.990416      8.316687
  H      -4.716088     -4.569171      6.740063
  H      -4.071308     -3.996469      8.276253
  H      -2.244194     -3.050441      6.633268
  H      -2.148590     -3.986166      9.439230
  H      -2.193501     -2.343142      8.810043
  H       0.030527     -2.308301      9.726307
  H       0.238252     -4.049662      9.463144
  H       1.548788     -3.053784      7.624844
  H       0.252865     -1.885984      7.286892
  H       0.116756     -4.926801      6.950112
  H      -0.196759     -3.723106      5.692769
  H      -2.076386     -5.993674      8.868040
  H      -1.010989     -6.471737      7.555008
  N      -4.053587     -2.869376      5.175912
  N      -4.569175     -1.937236      5.981478
  H      -5.493970     -2.150468      6.379175
  H      -3.922231     -1.576002      6.687252
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655500833126
  N      -3.141841     -3.474769      2.439631
  C      -2.847989     -4.412451      1.350055
  C      -2.233190     -5.690871      1.888298
  N      -3.076934     -6.240347      2.964658
  C      -4.265497     -6.963200      2.467276
  C      -5.355798     -6.796151      3.510466
  N      -5.560963     -5.362585      3.756992
  Mo     -3.853513     -4.338883      4.129136
  N      -2.771716     -5.402326      5.554630
  C      -1.697353     -6.195740      4.967610
  C      -2.298303     -7.081323      3.898986
  H      -1.214749     -6.851886      5.705199
  H      -0.888542     -5.575020      4.527099
  H      -2.983818     -7.786469      4.387070
  H      -1.536169     -7.662267      3.346890
  H      -6.269209     -7.304682      3.168007
  H      -5.049524     -7.306515      4.443394
  H      -4.588901     -6.502390      1.525092
  H      -4.021127     -8.024207      2.272159
  H      -2.143676     -4.003189      0.614613
  H      -3.765148     -4.644228      0.776199
  H      -1.252807     -5.459342      2.328313
  H      -2.086043     -6.438186      1.084024
  C      -2.007169     -0.757250     -3.570197
  C      -2.387470     -0.592091     -2.100266
  C      -3.015819     -1.876202     -1.534326
  N      -3.434264     -1.868120     -0.138032
  C      -4.548987     -0.974520      0.150547
  C      -5.048473     -1.216810      1.569212
  C      -3.917041     -1.096426      2.584020
  C      -2.737821     -2.039149      2.256419
  C      -1.554687     -1.753355      3.221603
  C      -1.000997     -0.320438      3.324702
  C       0.279256     -0.520039      4.141476
  C       0.902238     -1.795570      3.541199
  C      -0.292493     -2.621715      2.995287
  C      -2.338599     -1.684549      0.805075
  C     -10.096047      0.358737      4.798435
  C      -9.852038     -1.127406      5.055075
  C      -8.497350     -1.579213      4.514267
  N      -8.272831     -3.016218      4.599996
  C      -8.227806     -3.493265      5.981808
  C      -7.678800     -4.927496      6.052663
  C      -7.850102     -5.633248      4.713973
  C      -6.985602     -4.936333      3.631712
  C      -7.542981     -5.294701      2.216004
  C      -8.999945     -4.822511      1.952792
  C      -9.034854     -4.442840      0.466986
  C      -7.663296     -3.796174      0.247348
  C      -6.710597     -4.702525      1.042564
  C      -7.072794     -3.409260      3.860931
  C      -1.924717     -9.893877     10.488641
  C      -2.481182     -8.629733      9.836324
  C      -2.319625     -8.662245      8.305934
  N      -2.817211     -7.521453      7.550277
  C      -4.279346     -7.347011      7.575142
  C      -4.683723     -6.060400      8.287161
  C      -4.072368     -4.842492      7.581734
  C      -2.645002     -5.096179      7.004294
  C      -1.755630     -3.833162      7.233480
  C      -1.653201     -3.307556      8.703586
  C      -0.151338     -3.120154      8.992191
  C       0.468922     -2.919998      7.605199
  C      -0.290617     -3.937311      6.749254
  C      -2.074519     -6.291904      7.800414
  H      -1.552880      0.156818     -3.978564
  H      -2.890422     -0.994459     -4.183656
  H      -1.284226     -1.577502     -3.702548
  H      -3.094171      0.246111     -1.990405
  H      -1.493338     -0.326692     -1.512818
  H      -3.901725     -2.134994     -2.141132
  H      -2.295865     -2.705928     -1.660498
  H      -4.260855      0.098303      0.044247
  H      -5.347833     -1.171267     -0.583084
  H      -5.853903     -0.503887      1.807918
  H      -5.475463     -2.226857      1.625242
  H      -3.537828     -0.060563      2.576017
  H      -4.278530     -1.304006      3.596251
  H      -1.950224     -2.005109      4.220509
  H      -0.747804      0.083192      2.329697
  H      -1.705089      0.377930      3.798057
  H       0.959306      0.343831      4.113974
  H       0.009598     -0.693357      5.196446
  H       1.585916     -1.526546      2.721517
  H       1.496807     -2.352561      4.279806
  H      -0.393234     -3.590232      3.504093
  H      -0.146752     -2.844068      1.928011
  H      -1.477337     -2.272404      0.456551
  H      -1.992263     -0.629499      0.828828
  H      -9.316343      0.976695      5.269790
  H     -10.089406      0.581997      3.720452
  H     -11.066372      0.681134      5.201691
  H      -9.914352     -1.325883      6.136662
  H     -10.640623     -1.731984      4.577488
  H      -7.687420     -1.015336      5.039675
  H      -8.428255     -1.298428      3.449488
  H      -9.245907     -3.451850      6.397693
  H      -7.601659     -2.814933      6.614053
  H      -6.606385     -4.909199      6.293182
  H      -8.176487     -5.478773      6.863783
  H      -7.563206     -6.691806      4.790809
  H      -8.907352     -5.607242      4.411352
  H      -7.537868     -6.392064      2.129048
  H      -9.739696     -5.592968      2.212473
  H      -9.226574     -3.939277      2.568844
  H      -9.124294     -5.346791     -0.159566
  H      -9.877061     -3.781523      0.214270
  H      -7.666460     -2.779081      0.674796
  H      -7.382712     -3.702606     -0.811939
  H      -5.818915     -4.178512      1.411569
  H      -6.346971     -5.514742      0.394192
  H      -6.148200     -3.077391      4.369649
  H      -7.091882     -2.887994      2.894703
  H      -2.439016    -10.792620     10.113617
  H      -2.041494     -9.874092     11.581666
  H      -0.852055    -10.012552     10.269619
  H      -3.548738     -8.518466     10.089552
  H      -1.967980     -7.744839     10.245603
  H      -1.245672     -8.774929      8.067989
  H      -2.818109     -9.568737      7.919348
  H      -4.737787     -8.221692      8.062026
  H      -4.662002     -7.309895      6.538668
  H      -4.352521     -6.107716      9.337767
  H      -5.781139     -5.971429      8.307994
  H      -4.709797     -4.551854      6.738176
  H      -4.058984     -3.989526      8.274977
  H      -2.234882     -3.057504      6.618949
  H      -2.123727     -3.984903      9.429736
  H      -2.179759     -2.344835      8.794631
  H       0.051670     -2.293926      9.688791
  H       0.261428     -4.037547      9.444182
  H       1.559387     -3.063334      7.587503
  H       0.262935     -1.897438      7.244995
  H       0.120152     -4.941315      6.940610
  H      -0.196072     -3.750775      5.671704
  H      -2.080726     -5.990183      8.868568
  H      -1.017531     -6.481157      7.558465
  N      -4.049353     -2.874509      5.169935
  N      -4.562927     -1.940405      5.974987
  H      -5.478423     -2.160687      6.389973
  H      -3.909039     -1.564552      6.666506
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655514617671
  N      -3.142325     -3.473711      2.441456
  C      -2.848035     -4.411219      1.351922
  C      -2.232743     -5.689350      1.890334
  N      -3.076190     -6.239122      2.966802
  C      -4.264597     -6.962386      2.469624
  C      -5.354735     -6.795865      3.513090
  N      -5.560445     -5.362333      3.759623
  Mo     -3.853201     -4.337977      4.131169
  N      -2.770082     -5.400454      5.556595
  C      -1.695717     -6.193359      4.968956
  C      -2.297026     -7.079702      3.901100
  H      -1.211601     -6.848535      5.706550
  H      -0.887791     -5.572199      4.527420
  H      -2.982236     -7.784700      4.389832
  H      -1.535095     -7.660722      3.348827
  H      -6.267922     -7.304873      3.170899
  H      -5.047929     -7.306145      4.445913
  H      -4.588330     -6.501541      1.527570
  H      -4.019853     -8.023276      2.274332
  H      -2.143449     -4.001751      0.616747
  H      -3.764935     -4.643304      0.777810
  H      -1.252500     -5.457222      2.330344
  H      -2.085185     -6.436662      1.086131
  C      -2.011363     -0.762007     -3.570274
  C      -2.391716     -0.595366     -2.100514
  C      -3.017544     -1.879817     -1.532565
  N      -3.435700     -1.870493     -0.136209
  C      -4.551718     -0.978155      0.151520
  C      -5.050560     -1.219175      1.570730
  C      -3.918917     -1.096101      2.584967
  C      -2.739058     -2.038087      2.257953
  C      -1.556321     -1.752629      3.223895
  C      -1.004588     -0.319185      3.330632
  C       0.276099     -0.518923      4.146639
  C       0.900712     -1.792389      3.543735
  C      -0.292955     -2.618721      2.995751
  C      -2.340102     -1.684427      0.806421
  C     -10.089746      0.366504      4.781855
  C      -9.847726     -1.119006      5.044157
  C      -8.493088     -1.574302      4.506072
  N      -8.270072     -3.011261      4.596802
  C      -8.225895     -3.483732      5.980152
  C      -7.677599     -4.918024      6.055935
  C      -7.849433     -5.628495      4.719781
  C      -6.985044     -4.935716      3.634704
  C      -7.544861     -5.296583      2.220663
  C      -9.001332     -4.822188      1.958904
  C      -9.038102     -4.446022      0.472270
  C      -7.665722     -3.802433      0.248636
  C      -6.713300     -4.708436      1.044602
  C      -7.070221     -3.407955      3.859557
  C      -1.925012     -9.902930     10.478974
  C      -2.481802     -8.638108      9.828215
  C      -2.315618     -8.666369      8.298215
  N      -2.812720     -7.524331      7.544054
  C      -4.275126     -7.351467      7.566457
  C      -4.682513     -6.068501      8.283344
  C      -4.070850     -4.846278      7.585492
  C      -2.643553     -5.096945      7.006677
  C      -1.754491     -3.834301      7.238659
  C      -1.652079     -3.311492      8.709736
  C      -0.150660     -3.111741      8.994398
  C       0.466289     -2.912755      7.605682
  C      -0.289769     -3.936120      6.753958
  C      -2.071934     -6.294583      7.799083
  H      -1.558994      0.152350     -3.980131
  H      -2.894269     -1.001944     -4.183177
  H      -1.286787     -1.581000     -3.701506
  H      -3.100041      0.241622     -1.991816
  H      -1.498002     -0.327321     -1.513627
  H      -3.903123     -2.141083     -2.138814
  H      -2.296152     -2.708442     -1.657723
  H      -4.265275      0.094960      0.043602
  H      -5.350430     -1.177164     -0.581654
  H      -5.856896     -0.507062      1.808762
  H      -5.476078     -2.229803      1.628146
  H      -3.540853     -0.059869      2.575427
  H      -4.279587     -1.302791      3.597704
  H      -1.952075     -2.007261      4.221975
  H      -0.752545      0.087801      2.336771
  H      -1.709724      0.376720      3.806117
  H       0.954799      0.346078      4.120812
  H       0.007086     -0.695127      5.201279
  H       1.584561     -1.521068      2.724963
  H       1.495574     -2.350316      4.281401
  H      -0.392098     -3.588632      3.502333
  H      -0.146976     -2.838542      1.928014
  H      -1.478355     -2.271850      0.458387
  H      -1.995044     -0.628954      0.828990
  H      -9.309636      0.985180      5.251602
  H     -10.081964      0.585797      3.703064
  H     -11.059976      0.691604      5.183173
  H      -9.911151     -1.313394      6.126412
  H     -10.636614     -1.724417      4.568132
  H      -7.682998     -1.009453      5.030181
  H      -8.422837     -1.297195      3.440410
  H      -9.244148     -3.440336      6.395464
  H      -7.599745     -2.803654      6.610511
  H      -6.605117     -4.899382      6.296089
  H      -8.175321     -5.466156      6.869166
  H      -7.562827     -6.686834      4.800312
  H      -8.906757     -5.603318      4.417305
  H      -7.541952     -6.394117      2.136237
  H      -9.742161     -5.590565      2.221676
  H      -9.225154     -3.937050      2.573349
  H      -9.130255     -5.351380     -0.151851
  H      -9.879538     -3.783803      0.219356
  H      -7.666271     -2.784205      0.673349
  H      -7.386791     -3.712232     -0.811386
  H      -5.820379     -4.184872      1.411262
  H      -6.351745     -5.522636      0.397574
  H      -6.145386     -3.075953      4.367998
  H      -7.088068     -2.889288      2.891855
  H      -2.436540    -10.801626     10.100048
  H      -2.045182     -9.886193     11.571686
  H      -0.851469    -10.019144     10.262940
  H      -3.550294     -8.529501     10.078615
  H      -1.971419     -7.753367     10.241330
  H      -1.240779     -8.776858      8.063293
  H      -2.811532     -9.572619      7.907748
  H      -4.733736     -8.228767      8.048406
  H      -4.655325     -7.310283      6.529271
  H      -4.353433     -6.120313      9.334409
  H      -5.780064     -5.980925      8.302310
  H      -4.707896     -4.549133      6.743928
  H      -4.056673     -3.998072      8.284498
  H      -2.233911     -3.057250      6.625996
  H      -2.113124     -3.995963      9.435337
  H      -2.187952     -2.354496      8.805661
  H       0.047657     -2.281108      9.687101
  H       0.269769     -4.024030      9.449495
  H       1.557425     -3.050849      7.586941
  H       0.254926     -1.892366      7.242523
  H       0.123911     -4.938264      6.949182
  H      -0.196148     -3.752976      5.675730
  H      -2.079658     -5.996611      8.868327
  H      -1.014420     -6.481429      7.557363
  N      -4.049828     -2.873327      5.171193
  N      -4.563714     -1.938993      5.975867
  H      -5.485355     -2.153683      6.379909
  H      -3.913935     -1.572947      6.676507
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655518142854
  N      -3.141477     -3.472566      2.443248
  C      -2.848580     -4.409686      1.353103
  C      -2.232938     -5.687998      1.890683
  N      -3.075192     -6.238037      2.968023
  C      -4.263802     -6.961790      2.471905
  C      -5.353685     -6.794879      3.515594
  N      -5.559346     -5.361220      3.761577
  Mo     -3.851696     -4.337271      4.132902
  N      -2.767308     -5.399360      5.557474
  C      -1.692911     -6.191460      4.968828
  C      -2.294589     -7.078283      3.901534
  H      -1.207009     -6.845794      5.706009
  H      -0.885952     -5.569603      4.526443
  H      -2.978931     -7.783673      4.390903
  H      -1.532840     -7.658687      3.348375
  H      -6.266908     -7.304027      3.173755
  H      -5.046715     -7.304921      4.448487
  H      -4.587921     -6.501532      1.529705
  H      -4.019014     -8.022788      2.277155
  H      -2.144375     -4.000274      0.617481
  H      -3.766071     -4.641347      0.779758
  H      -1.252282     -5.455785      2.329706
  H      -2.086193     -6.435188      1.086235
  C      -2.019877     -0.765731     -3.571313
  C      -2.399261     -0.597859     -2.101439
  C      -3.021322     -1.883028     -1.530982
  N      -3.438140     -1.872640     -0.134252
  C      -4.555722     -0.982163      0.153364
  C      -5.052512     -1.221833      1.573591
  C      -3.919771     -1.095531      2.586191
  C      -2.739420     -2.036742      2.259108
  C      -1.556429     -1.750720      3.224709
  C      -1.005237     -0.317137      3.331950
  C       0.274556     -0.516824      4.149322
  C       0.900179     -1.790176      3.547165
  C      -0.292630     -2.615961      2.996398
  C      -2.342021     -1.683564      0.807122
  C     -10.083543      0.373526      4.770992
  C      -9.843338     -1.111660      5.037016
  C      -8.489282     -1.569876      4.499850
  N      -8.267521     -3.006828      4.594093
  C      -8.223339     -3.475955      5.978574
  C      -7.675189     -4.910111      6.057915
  C      -7.847850     -5.624166      4.723753
  C      -6.983843     -4.934437      3.636445
  C      -7.544900     -5.298026      2.223583
  C      -9.001043     -4.822649      1.961909
  C      -9.038620     -4.450126      0.474394
  C      -7.665742     -3.808554      0.247925
  C      -6.713561     -4.713351      1.045592
  C      -7.068171     -3.406131      3.857518
  C      -1.927966     -9.910715     10.472604
  C      -2.483989     -8.645243      9.822434
  C      -2.313627     -8.670677      8.292812
  N      -2.809818     -7.527674      7.539326
  C      -4.272448     -7.355929      7.559164
  C      -4.682402     -6.075057      8.278297
  C      -4.069616     -4.850005      7.586400
  C      -2.641939     -5.098696      7.008094
  C      -1.753562     -3.836305      7.243329
  C      -1.653855     -3.315149      8.715156
  C      -0.153411     -3.103614      8.998508
  C       0.462901     -2.906603      7.609147
  C      -0.288284     -3.936157      6.760672
  C      -2.070513     -6.297846      7.798442
  H      -1.570464      0.149243     -3.983047
  H      -2.902733     -1.009098     -4.182943
  H      -1.293151     -1.582909     -3.701976
  H      -3.109662      0.237454     -1.993341
  H      -1.505701     -0.326615     -1.515790
  H      -3.906830     -2.147354     -2.136022
  H      -2.298048     -2.710095     -1.655603
  H      -4.271712      0.091384      0.043327
  H      -5.354818     -1.184099     -0.578600
  H      -5.859748     -0.510726      1.811551
  H      -5.476177     -2.233172      1.632994
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  H      -4.278722     -1.300701      3.599826
  H      -1.952166     -2.005677      4.222725
  H      -0.752420      0.090151      2.338430
  H      -1.711156      0.378423      3.806810
  H       0.952982      0.348433      4.124524
  H       0.004409     -0.693596      5.203579
  H       1.585953     -1.518923      2.730001
  H       1.493230     -2.348473      4.285995
  H      -0.391919     -3.587030      3.500812
  H      -0.145776     -2.833995      1.928414
  H      -1.479612     -2.269762      0.458730
  H      -1.998931     -0.627421      0.828561
  H      -9.302527      0.992305      5.239099
  H     -10.075636      0.590077      3.691648
  H     -11.053262      0.700935      5.171663
  H      -9.906835     -1.303160      6.119760
  H     -10.633009     -1.717332      4.562632
  H      -7.678511     -1.004523      5.022377
  H      -8.418975     -1.295448      3.433493
  H      -9.241534     -3.431297      6.393887
  H      -7.597133     -2.794418      6.607335
  H      -6.602511     -4.890889      6.297256
  H      -8.172392     -5.455969      6.872987
  H      -7.561302     -6.682331      4.806956
  H      -8.905298     -5.599668      4.421651
  H      -7.543233     -6.395741      2.141635
  H      -9.742538     -5.589562      2.227092
  H      -9.223385     -3.935829      2.574497
  H      -9.132197     -5.357001     -0.147310
  H      -9.879578     -3.787693      0.220448
  H      -7.664808     -2.789138      0.669750
  H      -7.387663     -3.721671     -0.812609
  H      -5.820177     -4.189411      1.410626
  H      -6.352778     -5.529329      0.400391
  H      -6.142976     -3.073429      4.364900
  H      -7.086012     -2.889827      2.888523
  H      -2.437770    -10.809167     10.090777
  H      -2.051149     -9.895889     11.565010
  H      -0.853744    -10.025784     10.259315
  H      -3.553235     -8.538008     10.070167
  H      -1.975451     -7.760804     10.238466
  H      -1.238068     -8.779888      8.060699
  H      -2.807665     -9.576699      7.899392
  H      -4.731475     -8.234539      8.038350
  H      -4.650544     -7.313048      6.521287
  H      -4.355899     -6.129591      9.330040
  H      -5.780055     -5.988378      8.294812
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  H      -4.055291     -4.005237      8.289574
  H      -2.232138     -3.058238      6.631104
  H      -2.106820     -4.006081      9.439776
  H      -2.198839     -2.363731      8.814089
  H       0.039400     -2.268605      9.687495
  H       0.273257     -4.010913      9.457630
  H       1.554696     -3.039625      7.591477
  H       0.247172     -1.888538      7.242093
  H       0.127772     -4.936412      6.960699
  H      -0.193876     -3.756492      5.681920
  H      -2.080376     -6.002531      8.868437
  H      -1.012420     -6.483086      7.558010
  N      -4.047925     -2.873045      5.173419
  N      -4.561058     -1.938591      5.978321
  H      -5.480220     -2.155335      6.387034
  H      -3.909260     -1.569025      6.675232
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655519133051
  N      -3.139610     -3.473464      2.443214
  C      -2.846012     -4.410182      1.352889
  C      -2.231629     -5.689056      1.890568
  N      -3.075359     -6.239029      2.966787
  C      -4.263835     -6.961828      2.468987
  C      -5.354713     -6.795216      3.511624
  N      -5.560088     -5.361677      3.758707
  Mo     -3.851997     -4.338616      4.131592
  N      -2.768497     -5.400672      5.556614
  C      -1.694388     -6.193374      4.968210
  C      -2.296123     -7.080013      3.900811
  H      -1.208453     -6.847497      5.705505
  H      -0.887072     -5.571798      4.526000
  H      -2.981433     -7.784629      4.389926
  H      -1.534614     -7.661106      3.348062
  H      -6.267784     -7.303635      3.168235
  H      -5.049096     -7.306375      4.444341
  H      -4.586740     -6.500719      1.526779
  H      -4.019405     -8.022823      2.273735
  H      -2.140616     -4.000862      0.618351
  H      -3.762953     -4.640980      0.778340
  H      -1.251392     -5.457362      2.330791
  H      -2.084388     -6.436058      1.086053
  C      -2.019703     -0.763207     -3.570244
  C      -2.398652     -0.596002     -2.100182
  C      -3.021115     -1.881224     -1.530272
  N      -3.437231     -1.871486     -0.133332
  C      -4.554252     -0.980714      0.155400
  C      -5.050444     -1.221148      1.575704
  C      -3.917180     -1.096061      2.587812
  C      -2.737380     -2.037602      2.259622
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  C      -1.002547     -0.318835      3.332499
  C       0.277491     -0.519076      4.149307
  C       0.902725     -1.792489      3.546806
  C      -0.290342     -2.617380      2.995227
  C      -2.340527     -1.683729      0.807618
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  C      -9.843869     -1.113518      5.040133
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  N      -8.268506     -3.008441      4.594325
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  C      -7.848375     -5.626033      4.721026
  C      -6.984627     -4.934926      3.634384
  C      -7.545965     -5.297280      2.221280
  C      -9.002064     -4.821439      1.960309
  C      -9.039946     -4.448051      0.473029
  C      -7.666992     -3.806674      0.246451
  C      -6.714731     -4.711967      1.043512
  C      -7.069159     -3.406863      3.857238
  C      -1.926567     -9.907401     10.477264
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  N      -2.811660     -7.528394      7.541592
  C      -4.274255     -7.356566      7.563988
  C      -4.682891     -6.073731      8.280182
  C      -4.070345     -4.850050      7.585667
  C      -2.642993     -5.099614      7.007119
  C      -1.754076     -3.837521      7.241408
  C      -1.655042     -3.314354      8.712565
  C      -0.155022     -3.094441      8.993398
  C       0.460197     -2.902753      7.602745
  C      -0.288794     -3.938069      6.759428
  C      -2.071678     -6.298412      7.798292
  H      -1.570348      0.151923     -3.981687
  H      -2.902768     -1.006240     -4.181704
  H      -1.293078     -1.580379     -3.701497
  H      -3.108712      0.239516     -1.991439
  H      -1.504858     -0.325452     -1.514578
  H      -3.907020     -2.144683     -2.135108
  H      -2.298352     -2.708613     -1.655749
  H      -4.269861      0.092790      0.045950
  H      -5.353763     -1.181836     -0.576336
  H      -5.857315     -0.509934      1.814526
  H      -5.474312     -2.232400      1.634666
  H      -3.539733     -0.059633      2.576280
  H      -4.275759     -1.301582      3.601525
  H      -1.949310     -2.007786      4.222797
  H      -0.750053      0.088934      2.339099
  H      -1.708314      0.376506      3.807910
  H       0.956035      0.346091      4.124634
  H       0.007645     -0.696282      5.203550
  H       1.589004     -1.521365      2.730043
  H       1.495126     -2.351275      4.285761
  H      -0.389815     -3.589321      3.497938
  H      -0.144136     -2.834180      1.926872
  H      -1.478713     -2.270191      0.458183
  H      -1.996695     -0.627831      0.829708
  H      -9.301645      0.989607      5.245999
  H     -10.075182      0.590780      3.697845
  H     -11.052606      0.699657      5.178166
  H      -9.907380     -1.306888      6.122544
  H     -10.633879     -1.717904      4.564680
  H      -7.679055     -1.006843      5.025068
  H      -8.420048     -1.295518      3.435994
  H      -9.242730     -3.435515      6.393416
  H      -7.598674     -2.798323      6.608006
  H      -6.602942     -4.893795      6.294798
  H      -8.172331     -5.460209      6.870578
  H      -7.561536     -6.684211      4.803073
  H      -8.905856     -5.601490      4.419034
  H      -7.544535     -6.394950      2.138519
  H      -9.743661     -5.588380      2.225136
  H      -9.224081     -3.935016      2.573575
  H      -9.133871     -5.354590     -0.149112
  H      -9.880834     -3.785316      0.219640
  H      -7.665655     -2.787390      0.668581
  H      -7.389289     -3.719559     -0.814172
  H      -5.821366     -4.188183      1.408808
  H      -6.353913     -5.527581      0.397885
  H      -6.143987     -3.074738      4.365045
  H      -7.087077     -2.889437      2.888852
  H      -2.437139    -10.806270     10.097447
  H      -2.048386     -9.890860     11.569794
  H      -0.852652    -10.023155     10.262800
  H      -3.551930     -8.534902     10.074802
  H      -1.973729     -7.757837     10.239974
  H      -1.239306     -8.780128      8.062829
  H      -2.809186     -9.576959      7.904577
  H      -4.732385     -8.233564      8.047053
  H      -4.654667     -7.317364      6.526843
  H      -4.355329     -6.125873      9.331715
  H      -5.780499     -5.986840      8.297710
  H      -4.706043     -4.548552      6.744607
  H      -4.055496     -4.004129      8.287444
  H      -2.231888     -3.059675      6.628091
  H      -2.101725     -4.008243      9.438256
  H      -2.206203     -2.366655      8.812015
  H       0.034772     -2.254745      9.677506
  H       0.275809     -3.997228      9.457394
  H       1.552346     -3.032995      7.585542
  H       0.242018     -1.887099      7.230594
  H       0.128345     -4.936798      6.964839
  H      -0.194535     -3.763335      5.679892
  H      -2.080448     -6.001891      8.867941
  H      -1.013887     -6.484421      7.557174
  N      -4.048698     -2.874778      5.172435
  N      -4.561823     -1.940221      5.977236
  H      -5.484572     -2.153387      6.379675
  H      -3.912381     -1.576400      6.679348
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655520728823
  N      -3.139394     -3.473472      2.442624
  C      -2.845201     -4.410272      1.352480
  C      -2.230902     -5.689124      1.890314
  N      -3.074581     -6.238938      2.966629
  C      -4.263076     -6.961763      2.468980
  C      -5.353570     -6.795399      3.512024
  N      -5.559071     -5.361901      3.759153
  Mo     -3.851032     -4.338392      4.131422
  N      -2.767047     -5.400299      5.556118
  C      -1.693220     -6.193389      4.967792
  C      -2.295286     -7.079951      3.900583
  H      -1.207645     -6.847608      5.705239
  H      -0.885690     -5.572123      4.525510
  H      -2.980627     -7.784459      4.389828
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  H      -5.047473     -7.306535      4.444609
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  H      -2.139533     -4.000930      0.618211
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  H      -1.250582     -5.457522      2.330414
  H      -2.083798     -6.436236      1.085881
  C      -2.016039     -0.762935     -3.570820
  C      -2.396682     -0.595995     -2.101171
  C      -3.019302     -1.881507     -1.532070
  N      -3.436846     -1.872095     -0.135540
  C      -4.554751     -0.982101      0.152038
  C      -5.052233     -1.222965      1.571769
  C      -3.920256     -1.097073      2.585215
  C      -2.739001     -2.037268      2.258296
  C      -1.556783     -1.749495      3.224193
  C      -1.006463     -0.315474      3.329887
  C       0.271912     -0.513239      4.149925
  C       0.898751     -1.788684      3.553044
  C      -0.292374     -2.613733      2.997534
  C      -2.341206     -1.683456      0.806470
  C     -10.082857      0.371261      4.779003
  C      -9.842974     -1.114470      5.042284
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  C      -9.002348     -4.822601      1.962846
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  C      -6.715580     -4.713101      1.044599
  C      -7.068432     -3.407431      3.858379
  C      -1.935141     -9.906645     10.478573
  C      -2.489894     -8.642146      9.825441
  C      -2.317587     -8.670482      8.296072
  N      -2.811940     -7.528518      7.539559
  C      -4.274417     -7.354927      7.558717
  C      -4.683099     -6.073286      8.276919
  C      -4.068521     -4.848925      7.585387
  C      -2.641408     -5.099542      7.006666
  C      -1.751199     -3.838262      7.241178
  C      -1.650583     -3.315991      8.712558
  C      -0.150249     -3.097393      8.992586
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  H      -1.566671      0.152431     -3.981721
  H      -2.898314     -1.006350     -4.183267
  H      -1.288886     -1.579755     -3.701326
  H      -3.107147      0.239264     -1.993127
  H      -1.503636     -0.325209     -1.514541
  H      -3.904491     -2.145190     -2.137850
  H      -2.296120     -2.708624     -1.656921
  H      -4.270974      0.091602      0.042964
  H      -5.353375     -1.183698     -0.580535
  H      -5.859893     -0.512345      1.809698
  H      -5.475432     -2.234511      1.630318
  H      -3.543735     -0.060298      2.574377
  H      -4.279978     -1.303098      3.598444
  H      -1.952844     -2.003529      4.222380
  H      -0.751920      0.089766      2.335957
  H      -1.713407      0.380845      3.802078
  H       0.950584      0.351782      4.124182
  H      -0.000437     -0.687092      5.204081
  H       1.589315     -1.520189      2.739055
  H       1.486874     -2.346215      4.296337
  H      -0.393021     -3.586412      3.498573
  H      -0.143407     -2.828959      1.929175
  H      -1.478573     -2.269257      0.457925
  H      -1.998145     -0.627308      0.828718
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  H     -10.075628      0.589681      3.700035
  H     -11.052167      0.698324      5.180935
  H      -9.905806     -1.307795      6.124750
  H     -10.633128     -1.719096      4.567380
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  H      -6.600167     -4.893570      6.295765
  H      -8.168992     -5.460266      6.872893
  H      -7.559473     -6.684606      4.805224
  H      -8.904341     -5.602280      4.421887
  H      -7.544560     -6.395842      2.140476
  H      -9.743674     -5.589634      2.228164
  H      -9.224174     -3.936179      2.576173
  H      -9.135279     -5.355875     -0.146505
  H      -9.882216     -3.786682      0.222595
  H      -7.666841     -2.788561      0.670479
  H      -7.391323     -3.720537     -0.812575
  H      -5.821830     -4.189444      1.409121
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  H      -6.143063     -3.075091      4.365718
  H      -7.086909     -2.890258      2.889880
  H      -2.444826    -10.805591     10.097750
  H      -2.059687     -9.889775     11.570789
  H      -0.860709    -10.022537     10.266812
  H      -3.559408     -8.534186     10.071669
  H      -1.981551     -7.757186     10.240575
  H      -1.241826     -8.780913      8.065600
  H      -2.811785     -9.576914      7.903806
  H      -4.734531     -8.232633      8.038535
  H      -4.652325     -7.312710      6.520774
  H      -4.356887     -6.127719      9.328746
  H      -5.780658     -5.985503      8.293196
  H      -4.703544     -4.544224      6.744999
  H      -4.052315     -4.004798      8.289284
  H      -2.228763     -3.059665      6.628668
  H      -2.097306     -4.009903      9.438183
  H      -2.200979     -2.367918      8.812792
  H       0.040637     -2.257942      9.676686
  H       0.279871     -4.000611      9.456422
  H       1.556548     -3.038064      7.583934
  H       0.247934     -1.890031      7.230041
  H       0.129862     -4.939311      6.962498
  H      -0.192541     -3.764439      5.678731
  H      -2.080654     -6.003164      8.867236
  H      -1.013507     -6.485558      7.556817
  N      -4.047214     -2.874261      5.171956
  N      -4.559395     -1.939268      5.976845
  H      -5.481191     -2.152699      6.381311
  H      -3.908743     -1.574068      6.677116
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655520555826
  N      -3.139866     -3.473402      2.442758
  C      -2.845981     -4.410283      1.352595
  C      -2.231495     -5.689034      1.890452
  N      -3.075037     -6.238776      2.966926
  C      -4.263329     -6.962001      2.469358
  C      -5.354122     -6.795509      3.512069
  N      -5.559857     -5.361980      3.758842
  Mo     -3.851993     -4.338233      4.131332
  N      -2.767986     -5.399592      5.556200
  C      -1.693879     -6.192551      4.968261
  C      -2.295595     -7.079414      3.901108
  H      -1.208331     -6.846597      5.705879
  H      -0.886370     -5.571165      4.526099
  H      -2.980827     -7.783963      4.390446
  H      -1.534122     -7.660635      3.348446
  H      -6.267054     -7.304318      3.168896
  H      -5.048271     -7.306428      4.444861
  H      -4.586435     -6.501133      1.527096
  H      -4.018642     -8.022966      2.274275
  H      -2.140583     -4.000952      0.618061
  H      -3.762835     -4.641208      0.777938
  H      -1.251137     -5.457293      2.330389
  H      -2.084454     -6.436230      1.086092
  C      -2.017789     -0.764331     -3.571130
  C      -2.397432     -0.596900     -2.101280
  C      -3.020369     -1.881973     -1.531535
  N      -3.437108     -1.872037     -0.134763
  C      -4.554318     -0.981310      0.153289
  C      -5.051115     -1.221401      1.573387
  C      -3.918402     -1.096266      2.586114
  C      -2.738179     -2.037555      2.258630
  C      -1.555138     -1.751050      3.223907
  C      -1.003720     -0.317481      3.330183
  C       0.275211     -0.516789      4.148989
  C       0.900745     -1.791966      3.550202
  C      -0.291423     -2.616074      2.995789
  C      -2.340850     -1.683900      0.806643
  C     -10.082583      0.370886      4.782150
  C      -9.843250     -1.115196      5.043861
  C      -8.489779     -1.572679      4.504683
  N      -8.268247     -3.009812      4.596073
  C      -8.223555     -3.481480      5.979718
  C      -7.674889     -4.915548      6.056293
  C      -7.848106     -5.627369      4.721034
  C      -6.984469     -4.935671      3.634656
  C      -7.545502     -5.297410      2.221247
  C      -9.001665     -4.821935      1.960008
  C      -9.039114     -4.447727      0.472913
  C      -7.666264     -3.805807      0.247235
  C      -6.714055     -4.711419      1.043971
  C      -7.069122     -3.407738      3.858342
  C      -1.931278     -9.905741     10.477824
  C      -2.487081     -8.641301      9.825477
  C      -2.316185     -8.669294      8.295952
  N      -2.811882     -7.527451      7.540122
  C      -4.274466     -7.354835      7.560454
  C      -4.683312     -6.073012      8.278268
  C      -4.070188     -4.848794      7.585304
  C      -2.642778     -5.098599      7.006758
  C      -1.753329     -3.836770      7.241199
  C      -1.653326     -3.314275      8.712565
  C      -0.153050     -3.096813      8.993507
  C       0.462432     -2.904797      7.603048
  C      -0.288188     -3.937958      6.758523
  C      -2.071931     -6.297577      7.797763
  H      -1.568184      0.150713     -3.982491
  H      -2.900575     -1.007383     -4.182987
  H      -1.291167     -1.581577     -3.701930
  H      -3.107381      0.238761     -1.992952
  H      -1.503873     -0.326483     -1.515257
  H      -3.906030     -2.145364     -2.136746
  H      -2.297650     -2.709463     -1.656604
  H      -4.269946      0.092194      0.043760
  H      -5.353525     -1.182590     -0.578732
  H      -5.857961     -0.509955      1.811638
  H      -5.475252     -2.232530      1.632560
  H      -3.540905     -0.059844      2.574859
  H      -4.277757     -1.301743      3.599559
  H      -1.950577     -2.005482      4.222237
  H      -0.749590      0.088216      2.336316
  H      -1.709743      0.379034      3.803425
  H       0.954433      0.347802      4.123612
  H       0.003580     -0.691562      5.203185
  H       1.590014     -1.522889      2.735297
  H       1.489871     -2.350262      4.292117
  H      -0.392477     -3.588803      3.496653
  H      -0.143752     -2.831306      1.927246
  H      -1.478643     -2.270083      0.457685
  H      -1.997308     -0.627908      0.828741
  H      -9.300926      0.987765      5.251691
  H     -10.074994      0.590500      3.703425
  H     -11.051903      0.697805      5.184181
  H      -9.906296     -1.309664      6.126116
  H     -10.633549     -1.719048      4.568211
  H      -7.678450     -1.008483      5.027614
  H      -8.420342     -1.296212      3.438798
  H      -9.241631     -3.437838      6.395483
  H      -7.597294     -2.800938      6.609485
  H      -6.602051     -4.896295      6.294879
  H      -8.171352     -5.462928      6.870784
  H      -7.561434     -6.685647      4.802304
  H      -8.905672     -5.602399      4.419340
  H      -7.543754     -6.395035      2.137918
  H      -9.743107     -5.589260      2.224163
  H      -9.224236     -3.935938      2.573665
  H      -9.132533     -5.353917     -0.149810
  H      -9.880105     -3.785096      0.219578
  H      -7.665310     -2.786839      0.670126
  H      -7.388304     -3.717892     -0.813249
  H      -5.820762     -4.187771      1.409633
  H      -6.353011     -5.526701      0.398051
  H      -6.143814     -3.075835      4.366061
  H      -7.087386     -2.889931      2.890176
  H      -2.441050    -10.804780     10.097340
  H      -2.054764     -9.889101     11.570165
  H      -0.857014    -10.021252     10.264999
  H      -3.556410     -8.533774     10.072709
  H      -1.978673     -7.756239     10.240317
  H      -1.240581     -8.779053      8.064423
  H      -2.810276     -9.575912      7.904000
  H      -4.733651     -8.232514      8.041246
  H      -4.653418     -7.313562      6.522838
  H      -4.356148     -6.126580      9.329845
  H      -5.780918     -5.985922      8.295438
  H      -4.705717     -4.546144      6.744570
  H      -4.055059     -4.003726      8.288099
  H      -2.231170     -3.058575      6.628430
  H      -2.101171     -4.007603      9.438045
  H      -2.202956     -2.365673      8.812114
  H       0.038062     -2.258093      9.678434
  H       0.276240     -4.000749      9.456738
  H       1.554371     -3.036799      7.585623
  H       0.246058     -1.888348      7.232015
  H       0.127963     -4.937426      6.962175
  H      -0.194270     -3.761615      5.679227
  H      -2.081262     -6.001462      8.867475
  H      -1.014031     -6.483511      7.557025
  N      -4.048945     -2.874163      5.171846
  N      -4.561603     -1.939393      5.976676
  H      -5.481915     -2.154566      6.383630
  H      -3.910245     -1.571450      6.674844
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655521778865
  N      -3.139397     -3.473581      2.443063
  C      -2.845582     -4.410269      1.352707
  C      -2.231419     -5.689265      1.890313
  N      -3.075166     -6.239025      2.966617
  C      -4.263613     -6.961839      2.468833
  C      -5.354366     -6.795399      3.511599
  N      -5.559817     -5.361891      3.758756
  Mo     -3.851687     -4.338622      4.131448
  N      -2.767666     -5.400257      5.556002
  C      -1.693872     -6.193499      4.967842
  C      -2.295962     -7.080048      3.900639
  H      -1.208425     -6.847784      5.705294
  H      -0.886227     -5.572306      4.525673
  H      -2.981411     -7.784407      4.389948
  H      -1.534739     -7.661466      3.347835
  H      -6.267398     -7.303931      3.168271
  H      -5.048643     -7.306660      4.444241
  H      -4.586607     -6.500614      1.526707
  H      -4.019169     -8.022804      2.273439
  H      -2.140027     -4.000902      0.618345
  H      -3.762419     -4.640853      0.777892
  H      -1.251025     -5.457852      2.330339
  H      -2.084518     -6.436326      1.085805
  C      -2.018175     -0.764157     -3.570823
  C      -2.397853     -0.596812     -2.100972
  C      -3.020381     -1.882066     -1.531185
  N      -3.437102     -1.872214     -0.134415
  C      -4.554550     -0.981791      0.153631
  C      -5.051271     -1.222018      1.573726
  C      -3.918574     -1.096612      2.586443
  C      -2.738111     -2.037618      2.258979
  C      -1.555176     -1.750762      3.224312
  C      -1.003984     -0.317092      3.330346
  C       0.274907     -0.516007      4.149318
  C       0.900668     -1.791332      3.551038
  C      -0.291265     -2.615629      2.996524
  C      -2.340894     -1.683795      0.806991
  C     -10.082766      0.371428      4.780525
  C      -9.843382     -1.114557      5.042782
  C      -8.489829     -1.572197      4.503916
  N      -8.268257     -3.009323      4.595703
  C      -8.223636     -3.480685      5.979462
  C      -7.674765     -4.914662      6.056400
  C      -7.847926     -5.626857      4.721328
  C      -6.984396     -4.935369      3.634748
  C      -7.545751     -5.297283      2.221529
  C      -9.001878     -4.821580      1.960528
  C      -9.039602     -4.447692      0.473361
  C      -7.666691     -3.806065      0.247239
  C      -6.714460     -4.711660      1.043960
  C      -7.069046     -3.407384      3.858171
  C      -1.931208     -9.906179     10.478181
  C      -2.486797     -8.641718      9.825689
  C      -2.315829     -8.669879      8.296174
  N      -2.811427     -7.528068      7.540222
  C      -4.273989     -7.355348      7.560533
  C      -4.682755     -6.073429      8.278255
  C      -4.069571     -4.849319      7.585183
  C      -2.642234     -5.099277      7.006560
  C      -1.752897     -3.837332      7.240869
  C      -1.653515     -3.314303      8.712064
  C      -0.153401     -3.095750      8.993184
  C       0.462336     -2.904366      7.602754
  C      -0.287576     -3.938428      6.758720
  C      -2.071392     -6.298208      7.797697
  H      -1.568872      0.151020     -3.982216
  H      -2.900897     -1.007504     -4.182658
  H      -1.291300     -1.581179     -3.701617
  H      -3.108065      0.238627     -1.992652
  H      -1.504375     -0.326101     -1.514957
  H      -3.905971     -2.145749     -2.136374
  H      -2.297408     -2.709334     -1.656238
  H      -4.270467      0.091792      0.044109
  H      -5.353706     -1.183279     -0.578388
  H      -5.858277     -0.510758      1.811995
  H      -5.475187     -2.233244      1.632908
  H      -3.541302     -0.060107      2.575158
  H      -4.277903     -1.302126      3.599884
  H      -1.950661     -2.005038      4.222665
  H      -0.749837      0.088406      2.336396
  H      -1.710143      0.379424      3.803375
  H       0.954052      0.348635      4.123717
  H       0.003197     -0.690448      5.203551
  H       1.590136     -1.522437      2.736244
  H       1.489606     -2.349370      4.293294
  H      -0.392356     -3.588354      3.497392
  H      -0.143376     -2.830922      1.928027
  H      -1.478526     -2.269718      0.458012
  H      -1.997646     -0.627706      0.829119
  H      -9.301218      0.988514      5.249970
  H     -10.075025      0.590680      3.701726
  H     -11.052169      0.698429      5.182290
  H      -9.906531     -1.308633      6.125095
  H     -10.633617     -1.718620      4.567294
  H      -7.678580     -1.007855      5.026814
  H      -8.420229     -1.295999      3.437971
  H      -9.241757     -3.437121      6.395105
  H      -7.597542     -2.799911      6.609145
  H      -6.601921     -4.895205      6.294941
  H      -8.171133     -5.461892      6.871054
  H      -7.561146     -6.685092      4.802862
  H      -8.905493     -5.602079      4.419637
  H      -7.544220     -6.394925      2.138402
  H      -9.743405     -5.588700      2.225037
  H      -9.224138     -3.935399      2.574045
  H      -9.133311     -5.354007     -0.149138
  H      -9.880532     -3.784971      0.220060
  H      -7.665456     -2.787012      0.669919
  H      -7.388961     -3.718419     -0.813326
  H      -5.821008     -4.188064      1.409303
  H      -6.353672     -5.527141      0.398146
  H      -6.143803     -3.075376      4.365922
  H      -7.087225     -2.889739      2.889916
  H      -2.441076    -10.805183     10.097742
  H      -2.054767     -9.889425     11.570513
  H      -0.856943    -10.021853     10.265445
  H      -3.556123     -8.534012     10.072843
  H      -1.978286     -7.756690     10.240479
  H      -1.240228     -8.779739      8.064683
  H      -2.809990     -9.576489      7.904286
  H      -4.733296     -8.232951      8.041356
  H      -4.652859     -7.314102      6.522895
  H      -4.355573     -6.126938      9.329832
  H      -5.780356     -5.986273      8.295436
  H      -4.705125     -4.546679      6.744446
  H      -4.054316     -4.004189      8.287909
  H      -2.230584     -3.059341      6.627699
  H      -2.100892     -4.007838      9.437641
  H      -2.203911     -2.366121      8.811272
  H       0.037095     -2.256428      9.677540
  H       0.276269     -3.999112      9.457183
  H       1.554342     -3.035852      7.585727
  H       0.245596     -1.888269      7.230961
  H       0.128865     -4.937593      6.963232
  H      -0.193378     -3.762776      5.679326
  H      -2.080670     -6.001994      8.867387
  H      -1.013523     -6.484227      7.556955
  N      -4.048331     -2.874692      5.172252
  N      -4.560580     -1.939860      5.977214
  H      -5.481474     -2.154212      6.383291
  H      -3.909365     -1.573060      6.676117
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661807-2Phe/orca E -6346.655520329566
  N      -3.139169     -3.473590      2.443032
  C      -2.845280     -4.410304      1.352699
  C      -2.231272     -5.689345      1.890365
  N      -3.075094     -6.238982      2.966670
  C      -4.263535     -6.961798      2.468867
  C      -5.354323     -6.795348      3.511593
  N      -5.559782     -5.361843      3.758744
  Mo     -3.851591     -4.338562      4.131366
  N      -2.767469     -5.399976      5.555915
  C      -1.693721     -6.193333      4.967830
  C      -2.295919     -7.079967      3.900762
  H      -1.208286     -6.847562      5.705341
  H      -0.886068     -5.572210      4.525574
  H      -2.981407     -7.784200      4.390196
  H      -1.534775     -7.661517      3.347991
  H      -6.267340     -7.303885      3.168223
  H      -5.048659     -7.306639      4.444240
  H      -4.586494     -6.500565      1.526733
  H      -4.019093     -8.022767      2.273486
  H      -2.139584     -4.000984      0.618448
  H      -3.762055     -4.640791      0.777749
  H      -1.250860     -5.458032      2.330399
  H      -2.084433     -6.436452      1.085890
  C      -2.018049     -0.764254     -3.570955
  C      -2.397766     -0.596868     -2.101120
  C      -3.020243     -1.882130     -1.531294
  N      -3.436965     -1.872246     -0.134526
  C      -4.554455     -0.981875      0.153503
  C      -5.051176     -1.222111      1.573594
  C      -3.918498     -1.096645      2.586320
  C      -2.737987     -2.037611      2.258883
  C      -1.555099     -1.750686      3.224245
  C      -1.004046     -0.316978      3.330383
  C       0.274700     -0.515777      4.149615
  C       0.900622     -1.791249      3.551740
  C      -0.291055     -2.615310      2.996365
  C      -2.340776     -1.683759      0.806883
  C     -10.083060      0.371176      4.780895
  C      -9.843628     -1.114823      5.043001
  C      -8.490049     -1.572353      4.504117
  N      -8.268382     -3.009462      4.595864
  C      -8.223715     -3.480842      5.979615
  C      -7.674682     -4.914762      6.056520
  C      -7.847811     -5.626976      4.721453
  C      -6.984382     -4.935392      3.634850
  C      -7.545811     -5.297317      2.221661
  C      -9.001951     -4.821616      1.960741
  C      -9.039767     -4.447790      0.473561
  C      -7.666872     -3.806165      0.247329
  C      -6.714587     -4.711732      1.044018
  C      -7.069130     -3.407415      3.858336
  C      -1.932009     -9.906040     10.478206
  C      -2.487496     -8.641604      9.825568
  C      -2.316181     -8.669815      8.296095
  N      -2.811540     -7.528007      7.539973
  C      -4.274087     -7.355136      7.560093
  C      -4.682838     -6.073307      8.277981
  C      -4.069474     -4.849136      7.585154
  C      -2.642138     -5.099149      7.006522
  C      -1.752644     -3.837352      7.240932
  C      -1.652938     -3.314583      8.712201
  C      -0.152765     -3.095706      8.992876
  C       0.462613     -2.904375      7.602281
  C      -0.287449     -3.938509      6.758475
  C      -2.071417     -6.298202      7.797554
  H      -1.568802      0.150934     -3.982384
  H      -2.900743     -1.007690     -4.182794
  H      -1.291118     -1.581234     -3.701699
  H      -3.108022      0.238539     -1.992848
  H      -1.504318     -0.326094     -1.515091
  H      -3.905822     -2.145870     -2.136472
  H      -2.297233     -2.709371     -1.656318
  H      -4.270419      0.091721      0.043981
  H      -5.353599     -1.183399     -0.578522
  H      -5.858215     -0.510885      1.811853
  H      -5.475044     -2.233348      1.632802
  H      -3.541254     -0.060133      2.575026
  H      -4.277851     -1.302157      3.599752
  H      -1.950533     -2.005124      4.222588
  H      -0.749764      0.088495      2.336460
  H      -1.710313      0.379515      3.803286
  H       0.953870      0.348844      4.123990
  H       0.002779     -0.690007      5.203829
  H       1.590772     -1.522530      2.737473
  H       1.488872     -2.349355      4.294487
  H      -0.392291     -3.588410      3.496479
  H      -0.142851     -2.829820      1.927752
  H      -1.478374     -2.269625      0.457906
  H      -1.997591     -0.627649      0.829015
  H      -9.301557      0.988238      5.250448
  H     -10.075279      0.590558      3.702122
  H     -11.052495      0.698090      5.182654
  H      -9.906791     -1.309014      6.125295
  H     -10.633835     -1.718868      4.567440
  H      -7.678837     -1.007972      5.027030
  H      -8.420469     -1.296125      3.438180
  H      -9.241845     -3.437404      6.395248
  H      -7.597693     -2.800011      6.609305
  H      -6.601830     -4.895185      6.295010
  H      -8.170957     -5.462043      6.871196
  H      -7.560920     -6.685182      4.802973
  H      -8.905388     -5.602307      4.419788
  H      -7.544292     -6.394961      2.138549
  H      -9.743464     -5.588721      2.225334
  H      -9.224167     -3.935411      2.574236
  H      -9.133501     -5.354132     -0.148894
  H      -9.880718     -3.785089      0.220280
  H      -7.665616     -2.787103      0.669987
  H      -7.389218     -3.718544     -0.813259
  H      -5.821107     -4.188120      1.409272
  H      -6.353837     -5.527240      0.398216
  H      -6.143926     -3.075370      4.366125
  H      -7.087330     -2.889744      2.890096
  H      -2.441743    -10.805069     10.097651
  H      -2.055839     -9.889281     11.570507
  H      -0.857686    -10.021667     10.265739
  H      -3.556879     -8.533938     10.072486
  H      -1.979104     -7.756558     10.240464
  H      -1.240534     -8.779727      8.064844
  H      -2.810309     -9.576408      7.904129
  H      -4.733561     -8.232797      8.040647
  H      -4.652758     -7.313652      6.522396
  H      -4.355765     -6.127020      9.329579
  H      -5.780434     -5.986067      8.295068
  H      -4.704965     -4.546262      6.744460
  H      -4.054133     -4.004139      8.288032
  H      -2.230347     -3.059196      6.627986
  H      -2.099811     -4.008457      9.437763
  H      -2.203627     -2.366620      8.811806
  H       0.037778     -2.256266      9.677078
  H       0.277165     -3.998933      9.456886
  H       1.554625     -3.035804      7.585008
  H       0.245754     -1.888309      7.230473
  H       0.129018     -4.937676      6.962968
  H      -0.193502     -3.762913      5.679056
  H      -2.080708     -6.002098      8.867270
  H      -1.013549     -6.484280      7.556820
  N      -4.048294     -2.874550      5.172056
  N      -4.560347     -1.939604      5.977001
  H      -5.481515     -2.153517      6.382676
  H      -3.909210     -1.573240      6.676204
