87
Coordinates from ORCA-job orca E -6668.649974489423
  N      -3.588059      0.278792      4.753129
  Mo     -3.720432      2.385639      4.578805
  N      -5.063042      2.576509      6.211391
  C      -4.394221      3.027715      7.411886
  C      -3.087945      2.248149      7.632554
  N      -2.288002      2.071101      6.397248
  C      -1.781221      0.695166      6.314816
  C      -2.926384     -0.247052      5.931189
  C      -1.186335      3.053077      6.347964
  C      -1.771700      4.438298      6.006949
  N      -2.863329      4.110781      5.139127
  H      -2.521514     -1.250360      5.745999
  H      -3.659981     -0.330528      6.746108
  H      -1.027235      0.652471      5.522388
  H      -1.321227      0.374391      7.258110
  H      -2.114569      4.977053      6.900907
  H      -1.027049      5.067438      5.502986
  H      -0.629298      3.076662      7.292391
  H      -0.505487      2.758647      5.543264
  H      -5.031491      2.898823      8.298187
  H      -4.196294      4.105866      7.313922
  H      -3.356776      1.264954      8.024108
  H      -2.496043      2.758829      8.399949
  C      -4.247470      4.741648     -1.120267
  C      -4.418271      3.745660     -0.022438
  O      -4.303038      4.037597      1.167936
  C      -4.762014      2.352397     -0.387552
  C      -5.396973      1.975619     -1.575153
  C      -5.780156      0.659813     -1.755243
  C      -5.547613     -0.275906     -0.754820
  F      -5.999288     -1.524897     -0.941637
  C      -4.896178      0.067565      0.427126
  C      -4.647264     -0.864271      1.573735
  O      -4.696938     -2.083030      1.509365
  N      -4.391071     -0.113902      2.680005
  C      -3.866918     -0.564400      3.791580
  C      -4.489720      1.387074      0.573618
  C      -7.733799     10.260799     -0.422197
  C      -7.267763      8.918875      0.045159
  O      -7.475516      7.894693     -0.576015
  C      -6.510487      8.869504      1.335703
  C      -6.028972      9.998576      1.999741
  C      -5.325482      9.863532      3.183841
  C      -5.083900      8.601841      3.699560
  F      -4.419772      8.506230      4.867115
  C      -5.547454      7.452231      3.060654
  C      -5.294785      6.079959      3.545009
  O      -6.086579      5.151166      3.335806
  N      -4.118623      5.926017      4.227773
  C      -3.778441      4.703033      4.476618
  C      -6.271261      7.615032      1.885599
  C     -13.789886     -0.758606      4.175085
  C     -12.752158     -0.052959      4.990086
  O     -12.952225      0.337038      6.119866
  C     -11.412684      0.163532      4.347143
  C     -11.008395     -0.472213      3.174719
  C      -9.751285     -0.221870      2.653929
  C      -8.899418      0.650169      3.307138
  F      -7.679178      0.881552      2.730773
  C      -9.260956      1.302693      4.480306
  C      -8.416818      2.249173      5.272751
  O      -8.941749      3.161021      5.908322
  N      -7.077609      2.024886      5.236961
  C      -6.357289      2.509381      6.233320
  C     -10.535695      1.041494      4.974488
  H      -5.225884      4.985774     -1.533378
  H      -3.801353      5.652580     -0.729852
  H      -3.635808      4.325788     -1.916312
  H      -5.615835      2.700836     -2.341640
  H      -6.280882      0.343546     -2.656605
  H      -3.609860     -1.629319      3.906176
  H      -3.946399      1.658019      1.463774
  H      -8.301775     10.755660      0.361160
  H      -6.872211     10.878250     -0.667358
  H      -8.349903     10.140982     -1.309209
  H      -6.196343     10.985485      1.601247
  H      -4.956673     10.725557      3.716953
  H      -4.456833      3.888712      4.005913
  H      -6.648665      6.732740      1.387928
  H     -14.738561     -0.736622      4.704319
  H     -13.490592     -1.794095      4.026464
  H     -13.893672     -0.285460      3.202412
  H     -11.658033     -1.161912      2.662258
  H      -9.413447     -0.693691      1.744290
  H      -6.892378      2.808629      7.150022
  H     -10.848562      1.544218      5.878895
  N      -2.283084      2.206650      3.017110
87
Coordinates from ORCA-job orca E -6668.696632828242
  N      -3.544407      0.242417      4.826034
  Mo     -3.670911      2.339377      4.647603
  N      -5.020336      2.533224      6.286859
  C      -4.352975      2.985335      7.495730
  C      -3.053588      2.201381      7.709227
  N      -2.248090      2.024283      6.462374
  C      -1.739900      0.638282      6.377073
  C      -2.884781     -0.298939      6.002668
  C      -1.142168      3.011256      6.406401
  C      -1.726592      4.394903      6.069161
  N      -2.819341      4.076744      5.201476
  H      -2.483410     -1.304480      5.812058
  H      -3.614366     -0.383379      6.824642
  H      -0.987151      0.599687      5.580484
  H      -1.274360      0.320492      7.322263
  H      -2.070379      4.935197      6.964172
  H      -0.980881      5.023412      5.561739
  H      -0.583054      3.031140      7.352219
  H      -0.464312      2.712407      5.598758
  H      -4.991140      2.855228      8.383345
  H      -4.147087      4.064277      7.405520
  H      -3.321205      1.212929      8.095963
  H      -2.454010      2.707257      8.477625
  C      -4.394265      4.865293     -1.242174
  C      -4.504863      3.895832     -0.102385
  O      -4.340934      4.241647      1.068012
  C      -4.843875      2.478200     -0.411324
  C      -5.514614      2.067148     -1.572399
  C      -5.889586      0.739221     -1.717107
  C      -5.610677     -0.175599     -0.704725
  F      -6.053394     -1.436186     -0.860148
  C      -4.926107      0.193053      0.458097
  C      -4.642810     -0.747407      1.606038
  O      -4.696266     -1.972765      1.517116
  N      -4.369696     -0.035942      2.748243
  C      -3.840767     -0.561973      3.825236
  C      -4.531712      1.529644      0.563862
  C      -7.727964     10.106692     -0.537097
  C      -7.250724      8.777065     -0.021388
  O      -7.450411      7.731889     -0.623823
  C      -6.501235      8.768842      1.279409
  C      -6.035985      9.929269      1.911396
  C      -5.335725      9.844169      3.107466
  C      -5.082073      8.599237      3.668195
  F      -4.424655      8.562593      4.844160
  C      -5.529338      7.415196      3.064508
  C      -5.271140      6.048766      3.588011
  O      -6.066232      5.123631      3.384677
  N      -4.081166      5.900723      4.280928
  C      -3.737010      4.677527      4.535280
  C      -6.250039      7.531972      1.875592
  C     -13.779439     -0.753652      4.084583
  C     -12.739892     -0.078702      4.938372
  O     -12.955449      0.250344      6.094528
  C     -11.398807      0.182843      4.310860
  C     -10.992466     -0.392233      3.100354
  C      -9.734117     -0.110306      2.586094
  C      -8.883097      0.733944      3.285327
  F      -7.677282      1.003201      2.720412
  C      -9.242732      1.326625      4.496659
  C      -8.389309      2.238403      5.328042
  O      -8.921595      3.122445      6.008632
  N      -7.038724      2.008558      5.281311
  C      -6.333570      2.465775      6.298019
  C     -10.519956      1.035281      4.982423
  H      -5.398416      5.085758     -1.625628
  H      -3.944390      5.798628     -0.896199
  H      -3.806830      4.434351     -2.058263
  H      -5.767588      2.779649     -2.351941
  H      -6.419034      0.396927     -2.601688
  H      -3.597793     -1.637412      3.890929
  H      -3.963336      1.829946      1.435465
  H      -8.311043     10.627126      0.229043
  H      -6.865999     10.731953     -0.795691
  H      -8.338233      9.953535     -1.429815
  H      -6.214237     10.907374      1.475613
  H      -4.978633     10.734438      3.617018
  H      -4.426155      3.860134      4.058078
  H      -6.615550      6.624579      1.401751
  H     -14.733223     -0.766458      4.616793
  H     -13.472661     -1.785440      3.878981
  H     -13.890156     -0.232001      3.129184
  H     -11.646610     -1.061983      2.551084
  H      -9.395032     -0.534853      1.645404
  H      -6.875780      2.760477      7.215297
  H     -10.833799      1.492551      5.917087
  N      -2.316839      2.170518      3.168285
87
Coordinates from ORCA-job orca E -6668.735855439862
  N      -3.527072      0.204778      4.860431
  Mo     -3.646406      2.291654      4.671617
  N      -4.999984      2.493998      6.324352
  C      -4.329592      2.948431      7.533992
  C      -3.034857      2.159740      7.738651
  N      -2.229554      1.978136      6.481680
  C      -1.723430      0.583324      6.397144
  C      -2.871023     -0.349702      6.032467
  C      -1.119434      2.966959      6.417966
  C      -1.700576      4.349977      6.080956
  N      -2.796762      4.041839      5.214157
  H      -2.475517     -1.358041      5.838229
  H      -3.597360     -0.433075      6.858729
  H      -0.973143      0.546169      5.596997
  H      -1.253003      0.269077      7.342750
  H      -2.042016      4.893182      6.976401
  H      -0.952585      4.974699      5.569865
  H      -0.558346      2.984775      7.363834
  H      -0.445297      2.661915      5.608616
  H      -4.964817      2.820581      8.425258
  H      -4.117530      4.027124      7.445783
  H      -3.300261      1.168908      8.124189
  H      -2.425347      2.662500      8.503177
  C      -4.341668      5.005881     -1.243344
  C      -4.448225      4.042186     -0.090817
  O      -4.254759      4.402522      1.069035
  C      -4.816882      2.623402     -0.383799
  C      -5.509538      2.225076     -1.539241
  C      -5.912818      0.902042     -1.685372
  C      -5.637738     -0.020509     -0.677234
  F      -6.106050     -1.274055     -0.836153
  C      -4.933515      0.330888      0.484166
  C      -4.661076     -0.629725      1.618442
  O      -4.739300     -1.856553      1.503460
  N      -4.366666      0.043576      2.786738
  C      -3.842773     -0.557637      3.827804
  C      -4.514252      1.664138      0.588792
  C      -7.766161      9.941233     -0.646167
  C      -7.273302      8.626428     -0.093676
  O      -7.466601      7.564612     -0.678432
  C      -6.524217      8.653834      1.207501
  C      -6.071720      9.839211      1.809195
  C      -5.367855      9.796059      3.008579
  C      -5.099187      8.566550      3.602431
  F      -4.439487      8.574053      4.778436
  C      -5.533357      7.357593      3.031806
  C      -5.262942      6.000741      3.586090
  O      -6.055247      5.074398      3.397946
  N      -4.061281      5.870162      4.284295
  C      -3.715028      4.648960      4.545687
  C      -6.257470      7.434147      1.838311
  C     -13.797931     -0.746757      4.081308
  C     -12.749345     -0.095937      4.951771
  O     -12.967686      0.189411      6.125610
  C     -11.413832      0.194497      4.328599
  C     -11.016870     -0.338365      3.090923
  C      -9.762253     -0.037091      2.571898
  C      -8.904726      0.785677      3.295240
  F      -7.713633      1.078962      2.732110
  C      -9.253018      1.336276      4.533833
  C      -8.383711      2.220902      5.381385
  O      -8.912492      3.086510      6.094361
  N      -7.025458      1.985850      5.312402
  C      -6.326110      2.428236      6.336405
  C     -10.527631      1.026551      5.022974
  H      -5.350994      5.243380     -1.613166
  H      -3.869234      5.935095     -0.909166
  H      -3.775105      4.562139     -2.072081
  H      -5.757199      2.946525     -2.317348
  H      -6.459755      0.570466     -2.567468
  H      -3.621497     -1.640212      3.846387
  H      -3.930979      1.954964      1.458473
  H      -8.357681     10.479641      0.106173
  H      -6.909850     10.573677     -0.921418
  H      -8.374924      9.757415     -1.537105
  H      -6.262861     10.806012      1.345441
  H      -5.019659     10.706417      3.495316
  H      -4.415806      3.830687      4.065361
  H      -6.612780      6.507925      1.387864
  H     -14.749060     -0.781692      4.622352
  H     -13.490712     -1.773220      3.834064
  H     -13.920889     -0.193233      3.141344
  H     -11.678858     -0.991269      2.523765
  H      -9.431193     -0.428154      1.610360
  H      -6.864793      2.721941      7.257219
  H     -10.833732      1.451418      5.978345
  N      -2.390194      2.131694      3.288201
87
Coordinates from ORCA-job orca E -6668.762865976330
  N      -3.506814      0.170270      4.887243
  Mo     -3.621998      2.249129      4.686706
  N      -4.988402      2.456161      6.357138
  C      -4.315236      2.911035      7.565660
  C      -3.021804      2.119888      7.760539
  N      -2.215240      1.937954      6.496388
  C      -1.707216      0.537540      6.412782
  C      -2.855588     -0.394810      6.053951
  C      -1.104351      2.930972      6.429309
  C      -1.684412      4.313659      6.093967
  N      -2.781165      4.015792      5.223321
  H      -2.464370     -1.404964      5.856205
  H      -3.579389     -0.478117      6.882845
  H      -0.957624      0.504383      5.611274
  H      -1.233480      0.228588      7.359209
  H      -2.026567      4.856422      6.990213
  H      -0.933823      4.936945      5.583611
  H      -0.544061      2.946311      7.376223
  H      -0.431248      2.622690      5.619792
  H      -4.946167      2.782327      8.460762
  H      -4.099034      3.989818      7.481380
  H      -3.282655      1.125976      8.142726
  H      -2.403289      2.619093      8.521216
  C      -4.324781      5.139356     -1.229034
  C      -4.413082      4.179677     -0.066881
  O      -4.175467      4.546867      1.081075
  C      -4.815437      2.764395     -0.342211
  C      -5.540649      2.382052     -1.483797
  C      -5.972413      1.066502     -1.628124
  C      -5.690642      0.135694     -0.629527
  F      -6.184132     -1.109297     -0.787583
  C      -4.956900      0.468668      0.521738
  C      -4.683340     -0.509993      1.637076
  O      -4.784051     -1.734096      1.499416
  N      -4.363321      0.124814      2.826175
  C      -3.839346     -0.546972      3.827132
  C      -4.513245      1.795647      0.622880
  C      -7.763331      9.781373     -0.762973
  C      -7.261986      8.483239     -0.172257
  O      -7.445844      7.407578     -0.738469
  C      -6.523154      8.544007      1.131661
  C      -6.085177      9.749895      1.706392
  C      -5.386743      9.744422      2.910768
  C      -5.110517      8.530744      3.536070
  F      -4.456558      8.575810      4.714735
  C      -5.530439      7.302589      2.995123
  C      -5.253794      5.957105      3.580335
  O      -6.040800      5.027175      3.404377
  N      -4.046509      5.846154      4.285722
  C      -3.697039      4.626846      4.552389
  C      -6.248884      7.342401      1.795253
  C     -13.796568     -0.763394      4.069039
  C     -12.742426     -0.137174      4.955787
  O     -12.960721      0.095582      6.143833
  C     -11.416818      0.192543      4.338709
  C     -11.028758     -0.285871      3.073941
  C      -9.782072      0.045532      2.552608
  C      -8.921953      0.845355      3.302025
  F      -7.745070      1.174336      2.740705
  C      -9.260966      1.341473      4.568634
  C      -8.382306      2.197905      5.436373
  O      -8.909807      3.034802      6.185058
  N      -7.019061      1.965941      5.343468
  C      -6.320545      2.391474      6.374469
  C     -10.528604      1.002931      5.058562
  H      -5.341306      5.395853     -1.570682
  H      -3.825338      6.061013     -0.910160
  H      -3.791563      4.685634     -2.076624
  H      -5.790153      3.112180     -2.255491
  H      -6.544466      0.747570     -2.500591
  H      -3.639543     -1.632936      3.797837
  H      -3.907796      2.075334      1.483285
  H      -8.366441     10.336798     -0.029815
  H      -6.911175     10.418011     -1.048750
  H      -8.363860      9.568042     -1.654214
  H      -6.283283     10.704004      1.216196
  H      -5.048723     10.670674      3.377428
  H      -4.406427      3.808459      4.065159
  H      -6.592809      6.401066      1.365433
  H     -14.742014     -0.828827      4.619286
  H     -13.484433     -1.777859      3.774680
  H     -13.936366     -0.174907      3.150810
  H     -11.694533     -0.920268      2.487360
  H      -9.458970     -0.302361      1.570422
  H      -6.852059      2.681354      7.301006
  H     -10.827963      1.385959      6.034903
  N      -2.459065      2.106553      3.402840
87
Coordinates from ORCA-job orca E -6668.774690689642
  N      -3.467133      0.133548      4.930269
  Mo     -3.581142      2.206162      4.702846
  N      -4.965386      2.416815      6.405971
  C      -4.282956      2.870440      7.608741
  C      -2.985765      2.081453      7.785159
  N      -2.182259      1.905998      6.511873
  C      -1.661687      0.504496      6.430247
  C      -2.809123     -0.434657      6.087409
  C      -1.078524      2.910865      6.437651
  C      -1.668631      4.290652      6.110732
  N      -2.764792      3.999723      5.235034
  H      -2.421944     -1.446360      5.886146
  H      -3.522120     -0.515004      6.925729
  H      -0.916221      0.478469      5.624418
  H      -1.178080      0.210787      7.376797
  H      -2.013927      4.827303      7.009922
  H      -0.920033      4.919186      5.603066
  H      -0.516108      2.925010      7.383597
  H      -0.407573      2.603741      5.625540
  H      -4.901828      2.736016      8.512306
  H      -4.065077      3.950004      7.531048
  H      -3.234193      1.082071      8.161655
  H      -2.353765      2.576446      8.538188
  C      -4.441844      5.265974     -1.144128
  C      -4.449219      4.300018      0.018964
  O      -4.076168      4.650858      1.134856
  C      -4.933769      2.903413     -0.217318
  C      -5.758554      2.558127     -1.301473
  C      -6.247714      1.260282     -1.423574
  C      -5.920254      0.310326     -0.458066
  F      -6.464254     -0.916192     -0.592759
  C      -5.094801      0.607530      0.641167
  C      -4.776321     -0.393898      1.717340
  O      -4.908790     -1.611779      1.560750
  N      -4.384746      0.199392      2.911247
  C      -3.830741     -0.538351      3.852906
  C      -4.602619      1.917925      0.720162
  C      -7.667776      9.594879     -0.943282
  C      -7.175987      8.318306     -0.296072
  O      -7.345127      7.226661     -0.836350
  C      -6.470579      8.419818      1.020802
  C      -6.050925      9.646639      1.565559
  C      -5.376494      9.683977      2.782825
  C      -5.108592      8.491102      3.451407
  F      -4.476971      8.577380      4.640087
  C      -5.513052      7.244477      2.944487
  C      -5.244339      5.916125      3.575074
  O      -6.026542      4.981597      3.410611
  N      -4.038641      5.827010      4.292911
  C      -3.679865      4.610192      4.563113
  C      -6.206547      7.241956      1.729345
  C     -13.701329     -0.851470      3.925293
  C     -12.656368     -0.273085      4.857358
  O     -12.873078     -0.168876      6.063973
  C     -11.355094      0.167984      4.267294
  C     -10.971709     -0.164297      2.954502
  C      -9.747191      0.263149      2.451834
  C      -8.902442      1.013636      3.268394
  F      -7.753684      1.450049      2.726048
  C      -9.236996      1.363354      4.585733
  C      -8.368686      2.161304      5.518196
  O      -8.910752      2.914312      6.341210
  N      -7.000542      1.963252      5.392014
  C      -6.297549      2.352133      6.436142
  C     -10.483948      0.933309      5.054761
  H      -5.476614      5.569323     -1.378679
  H      -3.873724      6.162626     -0.870948
  H      -4.018442      4.801912     -2.047315
  H      -6.036231      3.304295     -2.048546
  H      -6.895579      0.969536     -2.252247
  H      -3.657922     -1.625180      3.773529
  H      -3.929338      2.172339      1.537670
  H      -8.291716     10.174877     -0.246215
  H      -6.812682     10.229035     -1.229191
  H      -8.244449      9.347308     -1.841807
  H      -6.243228     10.583519      1.039804
  H      -5.050844     10.626163      3.226856
  H      -4.394799      3.789005      4.067090
  H      -6.536010      6.285405      1.322053
  H     -14.634255     -1.007149      4.479392
  H     -13.357558     -1.819729      3.526013
  H     -13.879748     -0.184080      3.068735
  H     -11.626919     -0.758965      2.315609
  H      -9.430174      0.031270      1.433529
  H      -6.817870      2.626846      7.373777
  H     -10.780679      1.204201      6.069260
  N      -2.477834      2.088282      3.477396
87
Coordinates from ORCA-job orca E -6668.784087677678
  N      -3.455647      0.074778      5.002519
  Mo     -3.555964      2.136356      4.697866
  N      -4.930862      2.398883      6.442223
  C      -4.221334      2.869237      7.621013
  C      -2.923306      2.078085      7.781186
  N      -2.141977      1.878547      6.494035
  C      -1.615494      0.473818      6.437972
  C      -2.772009     -0.473410      6.150659
  C      -1.042556      2.886842      6.375777
  C      -1.641729      4.259548      6.038657
  N      -2.749865      3.960267      5.178936
  H      -2.398771     -1.493241      5.962808
  H      -3.459810     -0.525865      7.011561
  H      -0.887277      0.431955      5.617229
  H      -1.109197      0.215002      7.382864
  H      -1.975752      4.808884      6.934505
  H      -0.899964      4.880743      5.511804
  H      -0.463297      2.916988      7.311346
  H      -0.387562      2.561529      5.557640
  H      -4.817637      2.751874      8.542601
  H      -3.996404      3.946191      7.524360
  H      -3.161795      1.083449      8.175709
  H      -2.266670      2.579856      8.508583
  C      -4.438792      5.342440     -0.923801
  C      -4.396081      4.350193      0.216415
  O      -3.855737      4.634661      1.282361
  C      -5.032814      3.010151      0.020583
  C      -5.980275      2.758910     -0.986085
  C      -6.585229      1.508432     -1.083090
  C      -6.245861      0.511117     -0.171038
  F      -6.892934     -0.666652     -0.280174
  C      -5.306637      0.718362      0.855305
  C      -4.967014     -0.326326      1.876129
  O      -5.165566     -1.531112      1.700723
  N      -4.465718      0.213803      3.056269
  C      -3.879902     -0.576053      3.938268
  C      -4.709865      1.983834      0.913615
  C      -7.690953      9.438948     -1.076862
  C      -7.200030      8.173715     -0.406052
  O      -7.383101      7.073847     -0.924333
  C      -6.483156      8.296381      0.900566
  C      -6.055817      9.533594      1.415270
  C      -5.369030      9.594972      2.623903
  C      -5.099211      8.415200      3.314568
  F      -4.455786      8.524363      4.495011
  C      -5.511066      7.159738      2.839670
  C      -5.242460      5.844220      3.499263
  O      -6.029678      4.909790      3.362767
  N      -4.033493      5.771855      4.214286
  C      -3.670113      4.560180      4.505732
  C      -6.215559      7.133229      1.631409
  C     -13.531541     -0.942437      3.665899
  C     -12.510647     -0.419946      4.657170
  O     -12.726016     -0.472981      5.866648
  C     -11.242235      0.160289      4.124178
  C     -10.858287      0.015474      2.778067
  C      -9.664902      0.567063      2.324787
  C      -8.850268      1.253795      3.224054
  F      -7.739720      1.828653      2.731207
  C      -9.185161      1.413992      4.578219
  C      -8.343170      2.137069      5.592896
  O      -8.909229      2.782029      6.487793
  N      -6.972300      1.986230      5.443549
  C      -6.259728      2.344780      6.494370
  C     -10.402903      0.866870      4.996281
  H      -5.460213      5.749016     -1.023894
  H      -3.758182      6.173562     -0.705996
  H      -4.174324      4.868718     -1.881108
  H      -6.258623      3.541674     -1.694387
  H      -7.328281      1.290237     -1.851892
  H      -3.749887     -1.665204      3.830077
  H      -3.951391      2.168890      1.673473
  H      -8.305353     10.039375     -0.388387
  H      -6.836544     10.064457     -1.383911
  H      -8.276498      9.173894     -1.964560
  H      -6.252108     10.459458      0.871752
  H      -5.036448     10.544923      3.045595
  H      -4.398565      3.730237      4.029249
  H      -6.551982      6.169644      1.247999
  H     -14.447993     -1.215244      4.201805
  H     -13.139495     -1.835011      3.150910
  H     -13.756593     -0.191040      2.893784
  H     -11.491132     -0.528070      2.074355
  H      -9.350849      0.484283      1.282682
  H      -6.765018      2.618416      7.440510
  H     -10.701415      0.993122      6.038341
  N      -2.471721      2.004170      3.459405
87
Coordinates from ORCA-job orca E -6668.792541770154
  N      -3.448442      0.039056      5.106144
  Mo     -3.533987      2.085183      4.712634
  N      -4.912809      2.414706      6.492461
  C      -4.182229      2.907783      7.644039
  C      -2.885608      2.113043      7.801306
  N      -2.120450      1.878573      6.507553
  C      -1.587193      0.471797      6.489769
  C      -2.749658     -0.482706      6.251662
  C      -1.024054      2.886580      6.349417
  C      -1.626417      4.250108      5.990235
  N      -2.740784      3.942432      5.138406
  H      -2.390802     -1.511805      6.087728
  H      -3.419948     -0.500192      7.126914
  H      -0.869085      0.409331      5.662017
  H      -1.066838      0.253574      7.436796
  H      -1.954071      4.816885      6.877216
  H      -0.885418      4.858880      5.447941
  H      -0.436445      2.937407      7.279037
  H      -0.377973      2.538060      5.533961
  H      -4.759492      2.815942      8.581111
  H      -3.948615      3.980227      7.520267
  H      -3.117489      1.127686      8.220393
  H      -2.207493      2.625269      8.501106
  C      -4.605794      5.176533     -1.035576
  C      -4.507416      4.244793      0.149034
  O      -3.857870      4.550675      1.146846
  C      -5.224889      2.937046      0.086553
  C      -6.261804      2.683725     -0.825735
  C      -6.926554      1.461621     -0.807428
  C      -6.551234      0.494325      0.121331
  F      -7.247894     -0.659503      0.121885
  C      -5.524631      0.708291      1.057540
  C      -5.140520     -0.308401      2.083044
  O      -5.376253     -1.509473      1.956816
  N      -4.539616      0.229953      3.220605
  C      -3.924993     -0.594696      4.058740
  C      -4.878278      1.945982      1.006994
  C      -7.660511      9.580941     -1.036072
  C      -7.178211      8.291878     -0.407585
  O      -7.384503      7.212090     -0.957983
  C      -6.445393      8.364636      0.890523
  C      -5.999333      9.582353      1.433912
  C      -5.300327      9.602835      2.635185
  C      -5.038944      8.401492      3.290069
  F      -4.384919      8.470382      4.467233
  C      -5.466861      7.164720      2.786706
  C      -5.210142      5.831941      3.418349
  O      -6.006254      4.908210      3.263351
  N      -4.011180      5.744405      4.142348
  C      -3.657150      4.533672      4.456502
  C      -6.182656      7.179175      1.585891
  C     -13.299631     -1.056901      3.355613
  C     -12.324451     -0.566910      4.407797
  O     -12.554495     -0.744772      5.601032
  C     -11.088341      0.133943      3.956400
  C     -10.683433      0.143203      2.609651
  C      -9.521495      0.804532      2.229443
  C      -8.757967      1.446544      3.202791
  F      -7.682091      2.139872      2.784071
  C      -9.113978      1.450253      4.560844
  C      -8.319470      2.119626      5.648352
  O      -8.924655      2.664951      6.582024
  N      -6.947241      2.022307      5.498793
  C      -6.234905      2.369675      6.557381
  C     -10.301019      0.799185      4.905139
  H      -5.610637      5.632438     -1.069857
  H      -3.867028      5.977921     -0.923037
  H      -4.452710      4.643212     -1.984714
  H      -6.561914      3.443006     -1.549053
  H      -7.739729      1.241253     -1.499394
  H      -3.840830     -1.684699      3.936139
  H      -4.053793      2.137575      1.691694
  H      -8.258112     10.170696     -0.325202
  H      -6.804027     10.205935     -1.335525
  H      -8.259158      9.346984     -1.922842
  H      -6.192403     10.523771      0.918773
  H      -4.953533     10.535703      3.080422
  H      -4.399302      3.698308      3.995068
  H      -6.537484      6.231461      1.182349
  H     -14.202229     -1.431607      3.850263
  H     -12.849603     -1.872292      2.766978
  H     -13.562361     -0.255145      2.649878
  H     -11.277053     -0.364399      1.848829
  H      -9.194750      0.843346      1.189519
  H      -6.733445      2.645661      7.505945
  H     -10.616711      0.805790      5.949174
  N      -2.436063      1.934646      3.461522
87
Coordinates from ORCA-job orca E -6668.798329047933
  N      -3.499176     -0.024986      5.120315
  Mo     -3.574440      1.999365      4.646002
  N      -4.964154      2.387137      6.454034
  C      -4.218919      2.905854      7.578828
  C      -2.924822      2.110377      7.741351
  N      -2.172150      1.843494      6.446454
  C      -1.628942      0.436680      6.464839
  C      -2.791029     -0.529720      6.261775
  C      -1.081660      2.853809      6.259440
  C      -1.690731      4.206825      5.880869
  N      -2.804586      3.888717      5.028835
  H      -2.439507     -1.564020      6.117030
  H      -3.451909     -0.523032      7.143990
  H      -0.916984      0.358812      5.633590
  H      -1.098878      0.254760      7.413645
  H      -2.019585      4.785473      6.759263
  H      -0.949394      4.808769      5.331403
  H      -0.490009      2.924583      7.185424
  H      -0.438484      2.490051      5.448585
  H      -4.780249      2.837199      8.528042
  H      -3.982568      3.974143      7.427561
  H      -3.153285      1.135368      8.184373
  H      -2.231675      2.633279      8.417914
  C      -4.204304      5.314590     -0.888256
  C      -4.205746      4.363511      0.282777
  O      -3.557753      4.600555      1.301447
  C      -5.021349      3.119376      0.186186
  C      -6.044370      2.954850     -0.760544
  C      -6.796274      1.784930     -0.780118
  C      -6.518068      0.780593      0.142489
  F      -7.287738     -0.324934      0.100205
  C      -5.510660      0.909416      1.113197
  C      -5.224506     -0.152369      2.117710
  O      -5.506287     -1.335184      1.941714
  N      -4.596229      0.296093      3.283488
  C      -4.026012     -0.611462      4.075575
  C      -4.778425      2.096873      1.103929
  C      -7.648402      9.619504     -1.142229
  C      -7.176661      8.318543     -0.532591
  O      -7.392942      7.249701     -1.101379
  C      -6.445449      8.363377      0.765546
  C      -5.994203      9.569366      1.330207
  C      -5.299498      9.565566      2.533284
  C      -5.048066      8.351882      3.169058
  F      -4.399328      8.398767      4.349954
  C      -5.478985      7.125817      2.643390
  C      -5.236940      5.781293      3.258428
  O      -6.031941      4.863317      3.071636
  N      -4.056791      5.681241      4.000819
  C      -3.713962      4.471261      4.333689
  C      -6.190523      7.165650      1.441594
  C     -13.338099     -1.286751      3.559828
  C     -12.336529     -0.784679      4.580890
  O     -12.504315     -1.008327      5.776429
  C     -11.154024     -0.017731      4.097720
  C     -10.818408      0.057523      2.735196
  C      -9.704313      0.779242      2.324440
  C      -8.917588      1.416065      3.282007
  F      -7.887738      2.165506      2.838618
  C      -9.205525      1.355143      4.653832
  C      -8.385389      2.020457      5.726070
  O      -8.969617      2.514754      6.700644
  N      -7.022347      1.967757      5.511724
  C      -6.280537      2.341589      6.544551
  C     -10.346544      0.645189      5.030548
  H      -5.168963      5.848737     -0.941559
  H      -3.407427      6.052507     -0.745207
  H      -4.069787      4.785212     -1.841441
  H      -6.264994      3.743188     -1.480218
  H      -7.601302      1.632629     -1.498511
  H      -3.997917     -1.695231      3.899647
  H      -3.964067      2.225435      1.814783
  H      -8.242006     10.204270     -0.424862
  H      -6.788707     10.243637     -1.431623
  H      -8.247159      9.401367     -2.032253
  H      -6.181810     10.519412      0.830777
  H      -4.949569     10.487856      2.996191
  H      -4.461472      3.633127      3.879306
  H      -6.553790      6.227804      1.023908
  H     -14.197653     -1.715204      4.085293
  H     -12.883123     -2.062854      2.924953
  H     -13.669636     -0.479161      2.891550
  H     -11.429409     -0.446026      1.986591
  H      -9.434602      0.868462      1.273212
  H      -6.756519      2.623837      7.502527
  H     -10.610019      0.601931      6.087809
  N      -2.450025      1.840761      3.405314
87
Coordinates from ORCA-job orca E -6668.804336991162
  N      -3.472694     -0.022936      5.113752
  Mo     -3.545255      1.996346      4.635980
  N      -4.986552      2.355616      6.444418
  C      -4.259921      2.866598      7.581425
  C      -2.963052      2.079771      7.752672
  N      -2.190274      1.840655      6.465434
  C      -1.619135      0.443292      6.475656
  C      -2.764978     -0.539334      6.247496
  C      -1.114868      2.873130      6.314145
  C      -1.742478      4.221475      5.956067
  N      -2.830764      3.906575      5.068473
  H      -2.404571     -1.568781      6.092094
  H      -3.432755     -0.548865      7.124454
  H      -0.895789      0.388970      5.652598
  H      -1.097478      0.264883      7.429316
  H      -2.100760      4.772645      6.840262
  H      -0.998917      4.849473      5.439663
  H      -0.539481      2.935587      7.250991
  H      -0.452350      2.536601      5.507249
  H      -4.829236      2.779279      8.524702
  H      -4.031640      3.938889      7.448140
  H      -3.188949      1.096072      8.177108
  H      -2.280995      2.596295      8.444987
  C      -4.318870      5.341807     -1.070475
  C      -4.253578      4.426314      0.126395
  O      -3.524872      4.676551      1.085295
  C      -5.102158      3.200546      0.129120
  C      -6.177974      3.028237     -0.755009
  C      -6.950698      1.873936     -0.698654
  C      -6.639099      0.891659      0.235294
  F      -7.423121     -0.203762      0.261937
  C      -5.582482      1.030334      1.151146
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  N      -4.595223      0.392339      3.309869
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  C      -4.831159      2.203778      1.070053
  C      -7.348100      9.668338     -1.270198
  C      -6.897962      8.371408     -0.637092
  O      -7.043735      7.304306     -1.231729
  C      -6.272893      8.414585      0.714560
  C      -5.891694      9.619998      1.330023
  C      -5.288645      9.609317      2.581814
  C      -5.058591      8.390104      3.216001
  F      -4.498125      8.431415      4.441506
  C      -5.424234      7.164798      2.640019
  C      -5.201578      5.811017      3.242246
  O      -5.953544      4.879970      2.960597
  N      -4.068285      5.708363      4.044461
  C      -3.725676      4.494079      4.360324
  C      -6.045922      7.212578      1.390772
  C     -13.309417     -1.497150      3.652152
  C     -12.292105     -0.986611      4.652707
  O     -12.406982     -1.254417      5.845727
  C     -11.159418     -0.157696      4.153341
  C     -10.883344     -0.017621      2.783246
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  C      -9.010305      1.388402      3.307260
  F      -8.022041      2.186880      2.853451
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  C      -8.404787      1.921393      5.753699
  O      -8.975916      2.358120      6.763543
  N      -7.049546      1.915248      5.499010
  C      -6.300947      2.293406      6.528147
  C     -10.338400      0.499871      5.078094
  H      -5.272017      5.897348     -1.072505
  H      -3.497560      6.063536     -1.009072
  H      -4.266300      4.781799     -2.013641
  H      -6.421374      3.798177     -1.486496
  H      -7.795481      1.715690     -1.367973
  H      -4.035092     -1.636271      3.836843
  H      -3.976713      2.342240      1.730063
  H      -8.010268     10.232690     -0.598397
  H      -6.483118     10.314641     -1.483675
  H      -7.868050      9.446099     -2.207157
  H      -6.060878     10.573724      0.831851
  H      -4.993113     10.529830      3.083856
  H      -4.451392      3.661958      3.865785
  H      -6.358817      6.275106      0.933344
  H     -14.129869     -1.977194      4.194717
  H     -12.847700     -2.232563      2.975727
  H     -13.698620     -0.684318      3.023045
  H     -11.506054     -0.514799      2.040537
  H      -9.591904      0.897516      1.302059
  H      -6.777685      2.551211      7.492658
  H     -10.557434      0.407422      6.142223
  N      -2.364773      1.889526      3.445177
87
Coordinates from ORCA-job orca E -6668.808091190200
  N      -3.484032     -0.021194      5.160866
  Mo     -3.515749      1.986763      4.626194
  N      -4.976541      2.387577      6.423500
  C      -4.252599      2.910198      7.559737
  C      -2.964564      2.114438      7.751894
  N      -2.186318      1.855342      6.471655
  C      -1.615803      0.458434      6.504614
  C      -2.765969     -0.523538      6.296310
  C      -1.106605      2.884050      6.312226
  C      -1.733089      4.230191      5.943834
  N      -2.812855      3.908252      5.048526
  H      -2.412942     -1.557756      6.156569
  H      -3.428056     -0.513614      7.178214
  H      -0.893169      0.388781      5.681605
  H      -1.094473      0.296117      7.461453
  H      -2.099343      4.785729      6.821983
  H      -0.985636      4.857441      5.431443
  H      -0.531581      2.953626      7.248935
  H      -0.443780      2.539726      5.508635
  H      -4.828479      2.839271      8.500750
  H      -4.016092      3.979123      7.415370
  H      -3.204206      1.137187      8.185331
  H      -2.283198      2.631420      8.444924
  C      -4.162187      5.109124     -1.253156
  C      -4.153251      4.265651     -0.001483
  O      -3.420787      4.538095      0.947457
  C      -5.061100      3.082737      0.067507
  C      -6.140064      2.909487     -0.812986
  C      -6.965908      1.795650     -0.698603
  C      -6.698455      0.848604      0.284009
  F      -7.523198     -0.213688      0.355152
  C      -5.636034      0.987967      1.196655
  C      -5.351948     -0.044129      2.228778
  O      -5.679990     -1.221555      2.094443
  N      -4.647816      0.381999      3.368143
  C      -4.083658     -0.567636      4.129333
  C      -4.838291      2.127000      1.063969
  C      -7.468096      9.822168     -1.124133
  C      -6.972990      8.508595     -0.561486
  O      -7.106055      7.465728     -1.201348
  C      -6.320829      8.505538      0.779202
  C      -5.963659      9.690815      1.447078
  C      -5.339811      9.637149      2.688345
  C      -5.065036      8.395812      3.259851
  F      -4.488381      8.395514      4.478776
  C      -5.401848      7.188737      2.628195
  C      -5.138204      5.812770      3.161802
  O      -5.869409      4.876934      2.837352
  N      -4.027341      5.711155      3.995361
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  C      -6.046025      7.278992      1.392185
  C     -13.277805     -1.518652      3.617133
  C     -12.262802     -1.005313      4.619150
  O     -12.365716     -1.291500      5.810135
  C     -11.146274     -0.151117      4.123737
  C     -10.887781      0.020962      2.752844
  C      -9.831170      0.819828      2.332010
  C      -9.024696      1.438298      3.285268
  F      -8.048833      2.253183      2.835911
  C      -9.237217      1.286206      4.663512
  C      -8.400816      1.932133      5.739656
  O      -8.974663      2.351050      6.757136
  N      -7.044863      1.939629      5.479951
  C      -6.293819      2.330763      6.503020
  C     -10.322808      0.498674      5.052949
  H      -5.088295      5.705832     -1.305762
  H      -3.308603      5.795461     -1.224694
  H      -4.123821      4.489318     -2.160233
  H      -6.347317      3.650514     -1.585771
  H      -7.816477      1.640479     -1.362660
  H      -4.133215     -1.645429      3.928797
  H      -3.978143      2.264652      1.718616
  H      -8.130078     10.337903     -0.412743
  H      -6.622843     10.499718     -1.323760
  H      -8.002351      9.630858     -2.060785
  H      -6.170472     10.663167      0.999194
  H      -5.063762     10.541411      3.231422
  H      -4.415881      3.668250      3.825556
  H      -6.344443      6.355397      0.897365
  H     -14.087015     -2.021294      4.157712
  H     -12.806706     -2.236122      2.926561
  H     -13.685289     -0.702731      3.002359
  H     -11.513043     -0.469034      2.005913
  H      -9.622834      0.980348      1.274837
  H      -6.772713      2.604639      7.462869
  H     -10.529557      0.382681      6.117836
  N      -2.312005      1.869625      3.490174
87
Coordinates from ORCA-job orca E -6668.812009425612
  N      -3.501201     -0.063558      5.143859
  Mo     -3.522616      1.932359      4.569662
  N      -4.991928      2.347612      6.370873
  C      -4.266963      2.881356      7.501720
  C      -2.978788      2.088963      7.699764
  N      -2.203916      1.826896      6.419696
  C      -1.618818      0.435469      6.458834
  C      -2.760490     -0.561720      6.266712
  C      -1.133603      2.865534      6.251463
  C      -1.776840      4.205120      5.886460
  N      -2.852221      3.870009      4.989708
  H      -2.400254     -1.592868      6.125204
  H      -3.412239     -0.555734      7.156687
  H      -0.903501      0.367415      5.629313
  H      -1.087624      0.284997      7.412033
  H      -2.149875      4.754038      6.765548
  H      -1.036649      4.843890      5.377394
  H      -0.551026      2.942522      7.183077
  H      -0.473924      2.528032      5.442477
  H      -4.841237      2.815020      8.444239
  H      -4.035893      3.949898      7.349927
  H      -3.220327      1.114180      8.137789
  H      -2.298908      2.608727      8.392155
  C      -3.954525      5.302207     -1.031058
  C      -3.962238      4.392315      0.173107
  O      -3.179315      4.559370      1.105952
  C      -4.951042      3.274065      0.215650
  C      -6.057989      3.213542     -0.644511
  C      -6.955393      2.153122     -0.559063
  C      -6.731638      1.145853      0.372867
  F      -7.620424      0.135701      0.414314
  C      -5.643485      1.174290      1.266713
  C      -5.401647      0.074326      2.236842
  O      -5.802993     -1.074171      2.056584
  N      -4.674184      0.412528      3.391551
  C      -4.154343     -0.581114      4.131367
  C      -4.773230      2.262389      1.165383
  C      -7.379921      9.738386     -1.307318
  C      -6.892252      8.432359     -0.721870
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  C      -6.289580      8.442286      0.642920
  C      -5.971033      9.632788      1.321067
  C      -5.388856      9.588141      2.583189
  C      -5.116731      8.351551      3.166675
  F      -4.580641      8.361875      4.403726
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  C      -5.156605      5.765279      3.066948
  O      -5.860459      4.822202      2.701757
  N      -4.067409      5.668512      3.927200
  C      -3.733867      4.452685      4.256711
  C      -6.021627      7.220352      1.268657
  C     -13.306871     -1.671400      3.749761
  C     -12.267756     -1.153828      4.724230
  O     -12.316427     -1.467972      5.912157
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  C      -9.975789      0.792107      2.389413
  C      -9.140179      1.397782      3.325570
  F      -8.195263      2.240141      2.858414
  C      -9.290411      1.202460      4.706071
  C      -8.426748      1.836928      5.768362
  O      -8.976352      2.224295      6.812559
  N      -7.079971      1.871904      5.465067
  C      -6.308468      2.281464      6.465989
  C     -10.342342      0.380153      5.117511
  H      -4.840546      5.959431     -1.020710
  H      -3.055396      5.927989     -0.999094
  H      -3.987560      4.730769     -1.969830
  H      -6.231765      4.002084     -1.377921
  H      -7.829334      2.086343     -1.207650
  H      -4.261028     -1.650492      3.908994
  H      -3.890835      2.316004      1.803126
  H      -8.074739     10.248052     -0.623117
  H      -6.534461     10.424261     -1.475964
  H      -7.875548      9.538783     -2.263497
  H      -6.174072     10.602202      0.864479
  H      -5.142488     10.496836      3.133573
  H      -4.440475      3.626954      3.754993
  H      -6.293054      6.291736      0.766598
  H     -14.081319     -2.208025      4.308667
  H     -12.843452     -2.359958      3.025216
  H     -13.759224     -0.852580      3.171069
  H     -11.644195     -0.522014      2.095148
  H      -9.816582      0.986727      1.328910
  H      -6.775176      2.559654      7.431070
  H     -10.501187      0.229820      6.186299
  N      -2.281419      1.822723      3.468452
87
Coordinates from ORCA-job orca E -6668.813997414826
  N      -3.532363     -0.036268      5.073623
  Mo     -3.550843      1.971426      4.533088
  N      -5.041721      2.331004      6.333980
  C      -4.331141      2.851249      7.480783
  C      -3.038831      2.065554      7.673651
  N      -2.255589      1.842763      6.395056
  C      -1.652912      0.461047      6.400633
  C      -2.775489     -0.554124      6.178867
  C      -1.198220      2.900303      6.258601
  C      -1.862472      4.240413      5.932454
  N      -2.926044      3.910338      5.019407
  H      -2.390626     -1.570797      6.005390
  H      -3.427944     -0.592814      7.067716
  H      -0.937069      0.424442      5.569769
  H      -1.120707      0.291565      7.349758
  H      -2.250444      4.753587      6.825969
  H      -1.131382      4.910424      5.451116
  H      -0.613979      2.959328      7.190494
  H      -0.535827      2.598428      5.438108
  H      -4.913494      2.757125      8.415792
  H      -4.115258      3.925191      7.353646
  H      -3.282248      1.080212      8.085737
  H      -2.372076      2.571622      8.388337
  C      -3.843820      5.347224     -1.109462
  C      -3.891414      4.436690      0.093221
  O      -3.169180      4.627198      1.069108
  C      -4.849561      3.291400      0.080792
  C      -5.896324      3.195052     -0.847246
  C      -6.772834      2.115247     -0.805665
  C      -6.588273      1.125500      0.151890
  F      -7.449060      0.092226      0.147444
  C      -5.561495      1.189775      1.114513
  C      -5.360620      0.098395      2.105515
  O      -5.729519     -1.057131      1.907321
  N      -4.693690      0.444498      3.293015
  C      -4.203804     -0.541838      4.065566
  C      -4.707685      2.293690      1.052279
  C      -7.140479      9.855710     -1.365498
  C      -6.695548      8.546704     -0.755499
  O      -6.743371      7.500868     -1.402073
  C      -6.186595      8.551582      0.648403
  C      -5.913587      9.735362      1.356395
  C      -5.409542      9.678331      2.651418
  C      -5.169246      8.437516      3.239523
  F      -4.706029      8.437218      4.505115
  C      -5.431974      7.231159      2.570480
  C      -5.198004      5.851301      3.105474
  O      -5.870263      4.912210      2.669903
  N      -4.140692      5.734242      3.998892
  C      -3.803724      4.507411      4.291307
  C      -5.958951      7.324911      1.280012
  C     -13.417186     -1.815245      4.064357
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  O     -12.361466     -1.527782      6.186953
  C     -11.291632     -0.388494      4.400049
  C     -11.145249     -0.210295      3.013081
  C     -10.133809      0.601939      2.513292
  C      -9.262289      1.228572      3.401093
  F      -8.312910      2.032467      2.873655
  C      -9.369837      1.082891      4.790238
  C      -8.480109      1.752118      5.808320
  O      -9.004944      2.152704      6.860729
  N      -7.143913      1.803813      5.463784
  C      -6.355674      2.236339      6.441322
  C     -10.408959      0.275919      5.262123
  H      -4.752688      5.970438     -1.155723
  H      -2.970512      6.004027     -1.027910
  H      -3.800746      4.773477     -2.046103
  H      -6.043385      3.972848     -1.597595
  H      -7.602169      2.021879     -1.506829
  H      -4.319822     -1.608435      3.833084
  H      -3.868727      2.378988      1.742772
  H      -7.881002     10.360230     -0.727544
  H      -6.283798     10.539923     -1.469585
  H      -7.568240      9.663474     -2.355164
  H      -6.087606     10.708926      0.897305
  H      -5.197731     10.582053      3.223433
  H      -4.486665      3.699559      3.756313
  H      -6.197270      6.400322      0.753962
  H     -14.173651     -2.332069      4.664661
  H     -12.972510     -2.528967      3.353157
  H     -13.888119     -1.017994      3.471270
  H     -11.818078     -0.708475      2.314693
  H     -10.007612      0.759155      1.442311
  H      -6.814134      2.502934      7.413976
  H     -10.533194      0.161651      6.339422
  N      -2.246703      1.900310      3.463507
87
Coordinates from ORCA-job orca E -6668.817340745060
  N      -3.543268     -0.026535      5.145182
  Mo     -3.530252      1.968609      4.564919
  N      -5.002263      2.359580      6.372955
  C      -4.279025      2.880659      7.514100
  C      -2.991533      2.083358      7.699569
  N      -2.221488      1.848577      6.415037
  C      -1.624909      0.465004      6.418658
  C      -2.753633     -0.548713      6.227173
  C      -1.157858      2.897654      6.251990
  C      -1.818459      4.240491      5.929758
  N      -2.898914      3.909616      5.036873
  H      -2.371175     -1.563549      6.038113
  H      -3.379465     -0.594092      7.134864
  H      -0.927615      0.420143      5.572445
  H      -1.072833      0.297184      7.356911
  H      -2.190372      4.758588      6.827332
  H      -1.092198      4.906220      5.435368
  H      -0.551047      2.956129      7.169393
  H      -0.518854      2.585466      5.416913
  H      -4.856818      2.796341      8.452576
  H      -4.056479      3.952292      7.380865
  H      -3.244440      1.101212      8.114148
  H      -2.315307      2.582578      8.410455
  C      -3.997192      5.234381     -1.178818
  C      -3.994101      4.348062      0.044379
  O      -3.209728      4.542579      0.970281
  C      -4.982695      3.228837      0.114116
  C      -6.086084      3.144985     -0.747176
  C      -6.995654      2.098770     -0.623409
  C      -6.787951      1.127799      0.348627
  F      -7.686434      0.130449      0.428716
  C      -5.701580      1.178396      1.245324
  C      -5.482015      0.102261      2.251131
  O      -5.894401     -1.045500      2.098889
  N      -4.754513      0.455270      3.399010
  C      -4.278669     -0.528550      4.182992
  C      -4.814351      2.248556      1.099945
  C      -7.154129      9.811388     -1.362834
  C      -6.714493      8.506306     -0.739343
  O      -6.778266      7.451661     -1.369792
  C      -6.188024      8.526960      0.658400
  C      -5.897371      9.717316      1.348487
  C      -5.373030      9.671882      2.636261
  C      -5.129371      8.436253      3.234221
  F      -4.642491      8.446318      4.490830
  C      -5.410979      7.224131      2.583614
  C      -5.171517      5.847886      3.125148
  O      -5.858742      4.907837      2.714099
  N      -4.110333      5.739102      4.017576
  C      -3.778175      4.510622      4.312192
  C      -5.959255      7.306489      1.301117
  C     -13.250259     -1.826103      3.781197
  C     -12.215299     -1.301107      4.755230
  O     -12.229440     -1.652569      5.933381
  C     -11.180404     -0.353793      4.245141
  C     -11.035799     -0.062536      2.876670
  C     -10.047909      0.816261      2.447001
  C      -9.196652      1.394530      3.386126
  F      -8.274448      2.268709      2.928098
  C      -9.303025      1.137286      4.759765
  C      -8.436323      1.753655      5.829660
  O      -8.978297      2.082280      6.898164
  N      -7.097120      1.836922      5.502775
  C      -6.316258      2.264787      6.486967
  C     -10.320453      0.266370      5.161797
  H      -4.897114      5.872741     -1.189736
  H      -3.109494      5.876447     -1.159593
  H      -4.015155      4.640805     -2.104502
  H      -6.255214      3.911087     -1.505383
  H      -7.871351      2.020263     -1.268379
  H      -4.454929     -1.594960      3.987348
  H      -3.931817      2.321827      1.735965
  H      -7.883371     10.331173     -0.723545
  H      -6.291348     10.485662     -1.484297
  H      -7.594099      9.610889     -2.345753
  H      -6.072273     10.687130      0.880951
  H      -5.146302     10.581184      3.194278
  H      -4.467509      3.709496      3.786193
  H      -6.212714      6.377471      0.790474
  H     -13.993384     -2.413231      4.331970
  H     -12.770675     -2.469225      3.026050
  H     -13.745152     -1.005403      3.241198
  H     -11.692537     -0.522777      2.137526
  H      -9.923844      1.062636      1.392372
  H      -6.776467      2.536397      7.457612
  H     -10.444645      0.064483      6.226441
  N      -2.234646      1.866450      3.514708
87
Coordinates from ORCA-job orca E -6668.819197933933
  N      -3.537890     -0.043062      5.149708
  Mo     -3.515869      1.936465      4.531352
  N      -5.009973      2.337541      6.331250
  C      -4.297578      2.871167      7.472912
  C      -3.010154      2.078261      7.672443
  N      -2.230242      1.842061      6.396906
  C      -1.622204      0.464216      6.411195
  C      -2.737474     -0.566588      6.222735
  C      -1.174067      2.898497      6.228698
  C      -1.844985      4.234461      5.900197
  N      -2.922915      3.892232      5.006365
  H      -2.334606     -1.570232      6.017258
  H      -3.356295     -0.638561      7.133465
  H      -0.925855      0.422720      5.564147
  H      -1.066910      0.305895      7.349158
  H      -2.224412      4.749312      6.796616
  H      -1.124022      4.907352      5.408201
  H      -0.563440      2.962864      7.143086
  H      -0.539015      2.586439      5.390623
  H      -4.882774      2.790694      8.406878
  H      -4.079132      3.942870      7.334243
  H      -3.267204      1.096217      8.084840
  H      -2.340216      2.577991      8.389050
  C      -3.902061      5.295992     -1.105823
  C      -3.904872      4.394401      0.105901
  O      -3.092892      4.547417      1.016191
  C      -4.930379      3.309977      0.182415
  C      -6.051718      3.274078     -0.658329
  C      -6.997419      2.261724     -0.524364
  C      -6.807812      1.276575      0.436987
  F      -7.739997      0.311754      0.527179
  C      -5.704259      1.280648      1.313644
  C      -5.504545      0.185173      2.302099
  O      -5.951418     -0.947339      2.140498
  N      -4.736239      0.494607      3.434781
  C      -4.295648     -0.521094      4.200166
  C      -4.780383      2.316349      1.157134
  C      -7.111969      9.802217     -1.434659
  C      -6.691477      8.492416     -0.808267
  O      -6.760850      7.439075     -1.440249
  C      -6.176762      8.507751      0.593498
  C      -5.883546      9.695673      1.286556
  C      -5.366229      9.645690      2.576559
  C      -5.131181      8.407985      3.173346
  F      -4.647624      8.412570      4.431053
  C      -5.416311      7.198314      2.520890
  C      -5.179689      5.820626      3.061015
  O      -5.868921      4.882436      2.650509
  N      -4.132906      5.716972      3.971604
  C      -3.795756      4.489028      4.269588
  C      -5.958583      7.285200      1.236090
  C     -13.263273     -1.908096      3.818708
  C     -12.211041     -1.394529      4.780446
  O     -12.189986     -1.779978      5.947513
  C     -11.204781     -0.416580      4.272496
  C     -11.112769     -0.069948      2.912705
  C     -10.149666      0.835615      2.483225
  C      -9.269905      1.384558      3.413713
  F      -8.368716      2.281598      2.957424
  C      -9.326813      1.075746      4.779189
  C      -8.436239      1.670304      5.841598
  O      -8.949932      1.948839      6.937482
  N      -7.108689      1.782032      5.480751
  C      -6.321232      2.223318      6.453999
  C     -10.320069      0.178148      5.181974
  H      -4.785117      5.957945     -1.097393
  H      -2.996806      5.912761     -1.091873
  H      -3.948865      4.714709     -2.038319
  H      -6.207042      4.051906     -1.407069
  H      -7.887660      2.221379     -1.152464
  H      -4.529770     -1.576213      4.005612
  H      -3.881569      2.351927      1.773620
  H      -7.842055     10.328309     -0.801885
  H      -6.240884     10.467282     -1.545503
  H      -7.543797      9.608258     -2.422299
  H      -6.050758     10.666959      0.819748
  H      -5.137537     10.552905      3.136831
  H      -4.471515      3.688565      3.733709
  H      -6.215331      6.358486      0.723862
  H     -13.980193     -2.526061      4.370120
  H     -12.793520     -2.517656      3.030477
  H     -13.788009     -1.080502      3.319131
  H     -11.791357     -0.507548      2.179946
  H     -10.064832      1.123735      1.435998
  H      -6.776467      2.499466      7.425630
  H     -10.406141     -0.064428      6.241847
  N      -2.194463      1.824254      3.525167
87
Coordinates from ORCA-job orca E -6668.821006938233
  N      -3.541092     -0.022849      5.157523
  Mo     -3.508626      1.954432      4.528482
  N      -4.993909      2.342939      6.328056
  C      -4.283207      2.874220      7.473887
  C      -2.993232      2.083103      7.666497
  N      -2.215958      1.860022      6.390377
  C      -1.602843      0.487200      6.390112
  C      -2.710146     -0.553916      6.206219
  C      -1.165334      2.921013      6.217670
  C      -1.845059      4.255236      5.900431
  N      -2.933326      3.908357      5.020299
  H      -2.289399     -1.542565      5.966676
  H      -3.307676     -0.663413      7.127222
  H      -0.917731      0.454339      5.533520
  H      -1.034370      0.322282      7.319154
  H      -2.218268      4.762409      6.804029
  H      -1.134695      4.936368      5.404897
  H      -0.541166      2.981205      7.123032
  H      -0.543842      2.615574      5.367080
  H      -4.869623      2.785516      8.405897
  H      -4.071170      3.947728      7.340998
  H      -3.252816      1.096736      8.067487
  H      -2.325319      2.574898      8.390694
  C      -3.951568      5.295426     -1.048597
  C      -3.942311      4.371871      0.146399
  O      -3.114232      4.502228      1.045694
  C      -4.976168      3.294851      0.219751
  C      -6.109222      3.279726     -0.605914
  C      -7.066783      2.279091     -0.465559
  C      -6.879506      1.286261      0.488799
  F      -7.827152      0.338191      0.591431
  C      -5.763468      1.269271      1.349182
  C      -5.566552      0.172509      2.338946
  O      -6.034334     -0.953638      2.192961
  N      -4.773870      0.488123      3.450546
  C      -4.339156     -0.509051      4.244144
  C      -4.825641      2.290460      1.183044
  C      -7.063255      9.759240     -1.483428
  C      -6.680733      8.454550     -0.822963
  O      -6.785228      7.386416     -1.424230
  C      -6.158549      8.494319      0.576296
  C      -5.830129      9.692033      1.235661
  C      -5.305727      9.662888      2.523451
  C      -5.097107      8.436075      3.151472
  F      -4.604563      8.461893      4.405234
  C      -5.418242      7.216979      2.533471
  C      -5.209246      5.847943      3.105946
  O      -5.914501      4.914003      2.714072
  N      -4.151744      5.740819      4.005937
  C      -3.809710      4.509742      4.288953
  C      -5.967174      7.283704      1.249809
  C     -13.223660     -1.929851      3.728209
  C     -12.171388     -1.443525      4.704022
  O     -12.137209     -1.876588      5.853937
  C     -11.180397     -0.432660      4.230326
  C     -11.114302     -0.014340      2.889229
  C     -10.164668      0.919665      2.491793
  C      -9.272139      1.424591      3.435159
  F      -8.379542      2.345433      3.009871
  C      -9.305513      1.046988      4.783749
  C      -8.407990      1.600053      5.861988
  O      -8.911999      1.829079      6.973712
  N      -7.086867      1.747630      5.491398
  C      -6.302409      2.202847      6.460042
  C     -10.285460      0.121361      5.155135
  H      -4.837353      5.953437     -1.022018
  H      -3.047873      5.914418     -1.031635
  H      -4.003985      4.729698     -1.990544
  H      -6.265497      4.065055     -1.346627
  H      -7.966423      2.256303     -1.081132
  H      -4.607829     -1.563015      4.091346
  H      -3.917673      2.309611      1.787732
  H      -7.775182     10.323218     -0.862700
  H      -6.171615     10.393051     -1.612672
  H      -7.503615      9.553815     -2.464995
  H      -5.975802     10.654989      0.744859
  H      -5.050967     10.578877      3.057720
  H      -4.480885      3.716342      3.749295
  H      -6.250854      6.350323      0.764050
  H     -13.926863     -2.583461      4.255732
  H     -12.750735     -2.495458      2.909639
  H     -13.765453     -1.088430      3.271708
  H     -11.802697     -0.417170      2.145726
  H     -10.098442      1.262947      1.459905
  H      -6.757180      2.472016      7.433731
  H     -10.353216     -0.175330      6.202513
  N      -2.177122      1.823820      3.532504
87
Coordinates from ORCA-job orca E -6668.822166167197
  N      -3.550863      0.001259      5.169719
  Mo     -3.504120      1.971507      4.524077
  N      -4.996709      2.352699      6.322581
  C      -4.290682      2.886463      7.470096
  C      -3.000326      2.095646      7.663811
  N      -2.217731      1.878662      6.392357
  C      -1.603635      0.507608      6.391353
  C      -2.707338     -0.538245      6.204487
  C      -1.169795      2.941507      6.219242
  C      -1.851910      4.274378      5.903058
  N      -2.947074      3.926681      5.030016
  H      -2.274369     -1.514708      5.937443
  H      -3.292889     -0.675980      7.128593
  H      -0.919340      0.476004      5.534155
  H      -1.033604      0.342104      7.319280
  H      -2.222395      4.779588      6.809096
  H      -1.145807      4.957616      5.405051
  H      -0.542029      2.999238      7.121973
  H      -0.553449      2.636336      5.364747
  H      -4.879519      2.794793      8.399990
  H      -4.080883      3.960530      7.338652
  H      -3.263731      1.106639      8.055762
  H      -2.334128      2.580623      8.394311
  C      -3.919911      5.222403     -1.127920
  C      -3.934717      4.336314      0.094416
  O      -3.120520      4.489099      1.002888
  C      -4.972542      3.265920      0.183054
  C      -6.099928      3.238125     -0.649942
  C      -7.062729      2.245753     -0.493618
  C      -6.886219      1.273736      0.483786
  F      -7.835055      0.328810      0.597104
  C      -5.775519      1.268834      1.349923
  C      -5.586641      0.188340      2.358766
  O      -6.083904     -0.927725      2.244926
  N      -4.779064      0.511757      3.456035
  C      -4.375847     -0.478963      4.277657
  C      -4.832482      2.281257      1.167609
  C      -7.037662      9.795358     -1.471413
  C      -6.679715      8.488620     -0.801653
  O      -6.805205      7.418868     -1.395224
  C      -6.151219      8.527844      0.594339
  C      -5.798716      9.723715      1.243983
  C      -5.265996      9.693552      2.527911
  C      -5.071919      8.467105      3.160815
  F      -4.569373      8.492485      4.410416
  C      -5.417104      7.249890      2.552488
  C      -5.220906      5.880452      3.129140
  O      -5.938929      4.952207      2.749358
  N      -4.161438      5.767617      4.025082
  C      -3.819302      4.534649      4.298113
  C      -5.975174      7.318323      1.273330
  C     -13.220818     -1.962172      3.705032
  C     -12.157941     -1.502550      4.682081
  O     -12.101439     -1.979867      5.812903
  C     -11.184023     -0.465264      4.232551
  C     -11.154749      0.017106      2.912239
  C     -10.219308      0.973057      2.535418
  C      -9.303509      1.435904      3.478061
  F      -8.418538      2.373192      3.071872
  C      -9.304465      0.998511      4.808584
  C      -8.393494      1.519154      5.891364
  O      -8.877837      1.682799      7.023031
  N      -7.083459      1.709602      5.502366
  C      -6.299632      2.183114      6.464383
  C     -10.269670      0.050611      5.159756
  H      -4.812375      5.869664     -1.149191
  H      -3.023274      5.850882     -1.104851
  H      -3.939443      4.626616     -2.052045
  H      -6.247304      4.006508     -1.409361
  H      -7.957168      2.212614     -1.115493
  H      -4.684296     -1.525589      4.156502
  H      -3.924703      2.305786      1.772624
  H      -7.738777     10.377010     -0.855258
  H      -6.134552     10.411295     -1.604552
  H      -7.481504      9.591596     -2.451365
  H      -5.932019     10.685729      0.748923
  H      -4.993111     10.608059      3.054872
  H      -4.489743      3.747961      3.749949
  H      -6.277348      6.386933      0.795171
  H     -13.904892     -2.647679      4.216317
  H     -12.756080     -2.484536      2.854164
  H     -13.783009     -1.110414      3.295537
  H     -11.860867     -0.352901      2.168910
  H     -10.180201      1.365215      1.520023
  H      -6.751418      2.445108      7.440876
  H     -10.311581     -0.293503      6.193636
  N      -2.162872      1.817648      3.537205
87
Coordinates from ORCA-job orca E -6668.823250023442
  N      -3.549508      0.011378      5.182155
  Mo     -3.489992      1.972753      4.513075
  N      -4.986441      2.352838      6.307288
  C      -4.283982      2.895004      7.453454
  C      -2.994135      2.104970      7.653043
  N      -2.206298      1.887921      6.386785
  C      -1.592363      0.518391      6.391548
  C      -2.692273     -0.533313      6.203837
  C      -1.160572      2.951299      6.208178
  C      -1.844113      4.281479      5.884941
  N      -2.947914      3.927759      5.023737
  H      -2.245517     -1.495894      5.909834
  H      -3.265284     -0.699786      7.130516
  H      -0.907282      0.483752      5.535108
  H      -1.022436      0.355425      7.320002
  H      -2.209892      4.791274      6.790623
  H      -1.142774      4.962720      5.378135
  H      -0.530351      3.012134      7.108821
  H      -0.547459      2.641971      5.352658
  H      -4.875051      2.807307      8.382075
  H      -4.074864      3.968402      7.315905
  H      -3.262020      1.115663      8.041447
  H      -2.330503      2.587368      8.387822
  C      -3.922636      5.256740     -1.039486
  C      -3.939261      4.355051      0.170676
  O      -3.112790      4.481872      1.072507
  C      -4.995397      3.302854      0.257510
  C      -6.131931      3.304484     -0.564171
  C      -7.109117      2.325930     -0.410542
  C      -6.940609      1.339752      0.554480
  F      -7.904734      0.410547      0.665711
  C      -5.822950      1.306644      1.410347
  C      -5.643100      0.219306      2.414390
  O      -6.157096     -0.889183      2.304301
  N      -4.793160      0.523323      3.482977
  C      -4.395574     -0.467791      4.308832
  C      -4.863327      2.303618      1.228118
  C      -7.037421      9.720900     -1.531301
  C      -6.704420      8.424266     -0.829729
  O      -6.875547      7.342103     -1.388598
  C      -6.146971      8.487662      0.553781
  C      -5.747800      9.691322      1.160618
  C      -5.189478      9.683472      2.433947
  C      -5.016109      8.470781      3.098544
  F      -4.488156      8.519033      4.336913
  C      -5.407499      7.246617      2.533294
  C      -5.235004      5.888470      3.143892
  O      -5.983753      4.969061      2.806120
  N      -4.160190      5.772607      4.022214
  C      -3.817823      4.538990      4.289416
  C      -5.990148      7.293635      1.264192
  C     -13.196757     -1.985600      3.611045
  C     -12.116935     -1.575305      4.591514
  O     -12.025438     -2.127979      5.685151
  C     -11.171311     -0.492685      4.191867
  C     -11.193523      0.091307      2.913145
  C     -10.283024      1.086756      2.580888
  C      -9.339683      1.487558      3.524960
  F      -8.476545      2.461500      3.160353
  C      -9.291857      0.950438      4.817958
  C      -8.359319      1.409563      5.910450
  O      -8.812197      1.468762      7.065515
  N      -7.065459      1.661287      5.502541
  C      -6.283529      2.150707      6.459237
  C     -10.232765     -0.035822      5.125666
  H      -4.814765      5.904012     -1.054805
  H      -3.025234      5.883672     -1.007577
  H      -3.941247      4.671355     -1.970323
  H      -6.273324      4.083039     -1.314193
  H      -8.008999      2.314605     -1.025158
  H      -4.738296     -1.506630      4.218429
  H      -3.947411      2.302561      1.821732
  H      -7.710408     10.340396     -0.920694
  H      -6.119990     10.306517     -1.698416
  H      -7.504849      9.501774     -2.496771
  H      -5.865021     10.642038      0.640547
  H      -4.881005     10.604834      2.928122
  H      -4.489354      3.756270      3.739252
  H      -6.327283      6.357453      0.819455
  H     -13.851827     -2.722217      4.087959
  H     -12.746256     -2.432245      2.710992
  H     -13.788484     -1.119112      3.281959
  H     -11.921152     -0.229447      2.167762
  H     -10.283146      1.557686      1.598601
  H      -6.732945      2.402641      7.439164
  H     -10.236435     -0.458337      6.130893
  N      -2.146683      1.788262      3.536290
87
Coordinates from ORCA-job orca E -6668.824144643465
  N      -3.543471      0.020333      5.209420
  Mo     -3.473200      1.972163      4.515266
  N      -4.973580      2.354341      6.308585
  C      -4.271665      2.908921      7.448525
  C      -2.981344      2.120439      7.654011
  N      -2.189200      1.897196      6.391281
  C      -1.576676      0.527379      6.406988
  C      -2.675840     -0.527141      6.220604
  C      -1.144349      2.959111      6.204583
  C      -1.826314      4.286834      5.869242
  N      -2.938712      3.926663      5.020682
  H      -2.222690     -1.480842      5.907527
  H      -3.238424     -0.710361      7.150121
  H      -0.887944      0.485440      5.553859
  H      -1.010086      0.371068      7.338550
  H      -2.185783      4.807311      6.771634
  H      -1.127461      4.960606      5.349545
  H      -0.515011      3.026668      7.105385
  H      -0.530131      2.641772      5.352637
  H      -4.861130      2.829426      8.379000
  H      -4.062143      3.980616      7.299370
  H      -3.251165      1.132556      8.044820
  H      -2.318309      2.604595      8.388386
  C      -3.953555      5.262701     -0.994172
  C      -3.962973      4.361460      0.215623
  O      -3.108649      4.462573      1.094962
  C      -5.042200      3.336097      0.329358
  C      -6.205594      3.372524     -0.453859
  C      -7.199701      2.415683     -0.275924
  C      -7.023428      1.416761      0.674979
  F      -8.005664      0.510124      0.809500
  C      -5.879445      1.349131      1.492635
  C      -5.692611      0.254900      2.487778
  O      -6.255238     -0.832276      2.409409
  N      -4.797052      0.537159      3.523212
  C      -4.411174     -0.454627      4.354600
  C      -4.902407      2.324401      1.285442
  C      -7.063423      9.627226     -1.583534
  C      -6.745898      8.344394     -0.850331
  O      -6.959833      7.251125     -1.372256
  C      -6.150731      8.433414      0.515512
  C      -5.705326      9.644211      1.074195
  C      -5.114488      9.661011      2.332728
  C      -4.955299      8.465084      3.030552
  F      -4.394488      8.538179      4.253177
  C      -5.391795      7.234952      2.513545
  C      -5.237319      5.891349      3.160218
  O      -6.013320      4.979921      2.866680
  N      -4.146365      5.773956      4.018103
  C      -3.806661      4.540395      4.283567
  C      -6.005349      7.257846      1.258495
  C     -13.150190     -1.977643      3.443066
  C     -12.058829     -1.633228      4.436041
  O     -11.936658     -2.278016      5.474984
  C     -11.140261     -0.502220      4.116476
  C     -11.207287      0.201257      2.900942
  C     -10.320063      1.238155      2.641038
  C      -9.354533      1.561767      3.592175
  F      -8.511637      2.575621      3.295263
  C      -9.263296      0.904798      4.826644
  C      -8.306860      1.276603      5.932176
  O      -8.721039      1.202928      7.101301
  N      -7.037362      1.611699      5.513386
  C      -6.262717      2.115296      6.469275
  C     -10.181419     -0.121130      5.063672
  H      -4.839469      5.918176     -0.999493
  H      -3.049284      5.880151     -0.974314
  H      -3.989550      4.675419     -1.923475
  H      -6.353404      4.161149     -1.191964
  H      -8.119151      2.430960     -0.860703
  H      -4.783565     -1.484959      4.291666
  H      -3.964916      2.292239      1.843784
  H      -7.707125     10.281845     -0.977969
  H      -6.137081     10.185538     -1.789802
  H      -7.558468      9.389906     -2.530751
  H      -5.812101     10.581242      0.527800
  H      -4.769962     10.588600      2.789894
  H      -4.485087      3.760724      3.737358
  H      -6.376666      6.317259      0.851490
  H     -13.776867     -2.771419      3.862967
  H     -12.710860     -2.326406      2.495674
  H     -13.769803     -1.099829      3.208774
  H     -11.952364     -0.058098      2.148979
  H     -10.354467      1.801236      1.708973
  H      -6.712388      2.351336      7.453124
  H     -10.150046     -0.638277      6.023126
  N      -2.136082      1.755047      3.537657
87
Coordinates from ORCA-job orca E -6668.824985067137
  N      -3.515066      0.037766      5.222427
  Mo     -3.443078      1.985427      4.514503
  N      -4.966317      2.345957      6.299497
  C      -4.276072      2.913173      7.439218
  C      -2.979950      2.136338      7.655837
  N      -2.172315      1.919116      6.399949
  C      -1.549436      0.553566      6.423811
  C      -2.639710     -0.508847      6.226891
  C      -1.134962      2.988637      6.220909
  C      -1.822449      4.310566      5.875250
  N      -2.931440      3.939676      5.026283
  H      -2.177307     -1.453461      5.899761
  H      -3.197254     -0.707954      7.156128
  H      -0.849018      0.513971      5.580163
  H      -0.993641      0.405014      7.363069
  H      -2.187468      4.835734      6.772890
  H      -1.125650      4.983336      5.351539
  H      -0.517230      3.064059      7.129356
  H      -0.506263      2.673366      5.378737
  H      -4.868101      2.833317      8.368448
  H      -4.072974      3.985169      7.284125
  H      -3.244408      1.145942      8.044125
  H      -2.326640      2.626000      8.395491
  C      -3.977612      5.232679     -1.004588
  C      -3.980963      4.343148      0.213415
  O      -3.112970      4.440777      1.079986
  C      -5.071694      3.333224      0.353306
  C      -6.246874      3.377408     -0.412689
  C      -7.247012      2.431288     -0.214892
  C      -7.067281      1.435703      0.739360
  F      -8.054428      0.537288      0.888004
  C      -5.913439      1.362139      1.542562
  C      -5.726486      0.279176      2.549752
  O      -6.304039     -0.801753      2.496634
  N      -4.790173      0.551920      3.551059
  C      -4.401921     -0.435996      4.384994
  C      -4.928525      2.325342      1.312896
  C      -7.058277      9.586013     -1.616933
  C      -6.742922      8.311849     -0.867854
  O      -6.962960      7.212926     -1.376252
  C      -6.141306      8.414448      0.493994
  C      -5.681883      9.629420      1.032309
  C      -5.082965      9.659638      2.286951
  C      -4.930851      8.472671      3.001791
  F      -4.360666      8.559166      4.219217
  C      -5.382753      7.239390      2.506094
  C      -5.235312      5.903466      3.170449
  O      -6.025571      4.996711      2.901384
  N      -4.139571      5.785589      4.021750
  C      -3.796535      4.553123      4.282853
  C      -6.003265      7.248896      1.254199
  C     -13.160965     -1.941047      3.334531
  C     -12.040868     -1.673275      4.319341
  O     -11.880543     -2.406350      5.292820
  C     -11.141487     -0.509366      4.072450
  C     -11.259987      0.305300      2.932126
  C     -10.387477      1.368410      2.736395
  C      -9.385340      1.607889      3.674155
  F      -8.554005      2.645746      3.436316
  C      -9.243034      0.839430      4.837494
  C      -8.244959      1.118240      5.934305
  O      -8.596085      0.895731      7.105899
  N      -7.009529      1.543707      5.503643
  C      -6.244945      2.057467      6.462007
  C     -10.146475     -0.211444      5.012603
  H      -4.867132      5.882880     -1.016491
  H      -3.075974      5.854367     -0.992563
  H      -4.011508      4.633484     -1.926680
  H      -6.397544      4.163352     -1.153406
  H      -8.174118      2.451264     -0.787592
  H      -4.788599     -1.462069      4.344764
  H      -3.980836      2.282855      1.853363
  H      -7.700626     10.250216     -1.020050
  H      -6.132131     10.141417     -1.832229
  H      -7.554923      9.336101     -2.560248
  H      -5.782770     10.559029      0.471947
  H      -4.726105     10.590531      2.727968
  H      -4.472993      3.774402      3.732627
  H      -6.384066      6.305377      0.862732
  H     -13.760682     -2.782155      3.698264
  H     -12.750948     -2.188972      2.343288
  H     -13.801780     -1.056185      3.206662
  H     -12.033729      0.111659      2.189142
  H     -10.459956      2.016098      1.862554
  H      -6.698468      2.268323      7.450296
  H     -10.073963     -0.816519      5.916909
  N      -2.105926      1.755082      3.539952
87
Coordinates from ORCA-job orca E -6668.825767235132
  N      -3.435947      0.044088      5.242471
  Mo     -3.387107      1.991691      4.526033
  N      -4.945099      2.315110      6.297561
  C      -4.274477      2.899834      7.438342
  C      -2.964312      2.150819      7.669925
  N      -2.135926      1.948275      6.422102
  C      -1.486954      0.594774      6.458000
  C      -2.553890     -0.488306      6.247716
  C      -1.116537      3.036271      6.254954
  C      -1.821779      4.345207      5.895066
  N      -2.916977      3.949977      5.039282
  H      -2.072607     -1.422414      5.917861
  H      -3.111318     -0.701815      7.174251
  H      -0.770214      0.567203      5.627828
  H      -0.945830      0.462016      7.408081
  H      -2.202312      4.872787      6.784737
  H      -1.130657      5.022959      5.369978
  H      -0.516225      3.127977      7.173985
  H      -0.464831      2.730125      5.427201
  H      -4.869719      2.814034      8.365609
  H      -4.088392      3.974066      7.277696
  H      -3.210735      1.155378      8.057062
  H      -2.329159      2.655941      8.415068
  C      -4.020743      5.180348     -1.031918
  C      -3.995507      4.300674      0.192797
  O      -3.109061      4.406204      1.039594
  C      -5.082605      3.291100      0.365646
  C      -6.275747      3.329115     -0.373105
  C      -7.268893      2.382111     -0.147278
  C      -7.065339      1.390822      0.807236
  F      -8.046397      0.490620      0.980361
  C      -5.893111      1.323991      1.584605
  C      -5.683039      0.251779      2.597542
  O      -6.266442     -0.827343      2.574693
  N      -4.720730      0.532324      3.572366
  C      -4.325069     -0.442365      4.414435
  C      -4.915209      2.288069      1.326296
  C      -7.134027      9.520942     -1.617783
  C      -6.793426      8.255136     -0.865787
  O      -7.006484      7.150722     -1.366198
  C      -6.183184      8.371127      0.491087
  C      -5.728908      9.593352      1.017720
  C      -5.121345      9.637006      2.267975
  C      -4.956259      8.456305      2.990626
  F      -4.378809      8.555364      4.203665
  C      -5.403364      7.216633      2.507108
  C      -5.244793      5.887365      3.181943
  O      -6.032368      4.974332      2.924496
  N      -4.144483      5.779100      4.028468
  C      -3.785675      4.551138      4.287617
  C      -6.032077      7.212227      1.259076
  C     -13.231416     -1.754919      3.193578
  C     -12.084566     -1.593853      4.170892
  O     -11.923002     -2.406555      5.079078
  C     -11.163228     -0.433533      3.999532
  C     -11.291423      0.479451      2.936684
  C     -10.397519      1.534911      2.807731
  C      -9.365889      1.669936      3.733773
  F      -8.512808      2.701180      3.555752
  C      -9.211118      0.800369      4.822847
  C      -8.171972      0.962556      5.905987
  O      -8.463658      0.591240      7.056690
  N      -6.965941      1.466365      5.487169
  C      -6.211801      1.973978      6.455357
  C     -10.134840     -0.241915      4.932083
  H      -4.922971      5.812983     -1.041373
  H      -3.130403      5.818329     -1.035268
  H      -4.052313      4.569960     -1.947071
  H      -6.445325      4.112205     -1.113191
  H      -8.209281      2.396963     -0.698411
  H      -4.701192     -1.472872      4.387051
  H      -3.954015      2.247742      1.842748
  H      -7.782662     10.178078     -1.019478
  H      -6.219525     10.091366     -1.843824
  H      -7.634168      9.257458     -2.555752
  H      -5.840693     10.518044      0.450935
  H      -4.767616     10.573486      2.699998
  H      -4.449854      3.764759      3.734612
  H      -6.409304      6.263418      0.877506
  H     -13.837627     -2.615392      3.496605
  H     -12.849391     -1.918666      2.174021
  H     -13.859126     -0.851848      3.161454
  H     -12.089283      0.367675      2.202120
  H     -10.475150      2.256098      1.993162
  H      -6.672364      2.153340      7.447417
  H     -10.051335     -0.925635      5.777575
  N      -2.048604      1.771598      3.551375
87
Coordinates from ORCA-job orca E -6668.826250385456
  N      -3.388858      0.047318      5.265687
  Mo     -3.350089      1.993950      4.539383
  N      -4.935192      2.305243      6.299146
  C      -4.273637      2.897840      7.439515
  C      -2.955806      2.164809      7.682043
  N      -2.114751      1.967033      6.439384
  C      -1.451013      0.620724      6.487063
  C      -2.503080     -0.475395      6.272324
  C      -1.102533      3.063225      6.279113
  C      -1.813289      4.365291      5.903084
  N      -2.898168      3.953633      5.042270
  H      -2.012457     -1.405733      5.946107
  H      -3.060631     -0.693542      7.198275
  H      -0.723573      0.599471      5.666216
  H      -0.920750      0.500142      7.444885
  H      -2.202759      4.900809      6.783765
  H      -1.121589      5.040290      5.374897
  H      -0.515729      3.167218      7.205873
  H      -0.434731      2.758260      5.464223
  H      -4.870239      2.811800      8.366442
  H      -4.095963      3.973043      7.274216
  H      -3.191655      1.167374      8.070436
  H      -2.331885      2.680495      8.429375
  C      -4.088290      5.124395     -1.063391
  C      -4.038101      4.264503      0.174916
  O      -3.125289      4.371380      0.992800
  C      -5.125898      3.262126      0.388352
  C      -6.340777      3.301739     -0.313993
  C      -7.332005      2.361981     -0.051717
  C      -7.104548      1.373972      0.901153
  F      -8.084409      0.480447      1.110192
  C      -5.908372      1.305118      1.641494
  C      -5.672795      0.237105      2.651484
  O      -6.259535     -0.840450      2.650719
  N      -4.683441      0.519387      3.599497
  C      -4.282755     -0.445450      4.447360
  C      -4.934167      2.263701      1.349220
  C      -7.173875      9.485792     -1.616269
  C      -6.830704      8.224480     -0.858273
  O      -7.050305      7.116867     -1.348803
  C      -6.198638      8.348183      0.487962
  C      -5.728980      9.571840      0.997793
  C      -5.103285      9.621877      2.238778
  C      -4.935219      8.446142      2.968881
  F      -4.339074      8.550338      4.172291
  C      -5.397003      7.205463      2.502085
  C      -5.238321      5.881801      3.187211
  O      -6.036571      4.972281      2.947808
  N      -4.131907      5.773690      4.025287
  C      -3.768710      4.546587      4.284815
  C      -6.043521      7.194653      1.263079
  C     -13.220271     -1.669508      3.053841
  C     -12.072316     -1.560521      4.036793
  O     -11.900652     -2.427181      4.891611
  C     -11.155871     -0.388052      3.930221
  C     -11.304339      0.594718      2.934515
  C     -10.416642      1.660950      2.864496
  C      -9.370383      1.737097      3.780815
  F      -8.532299      2.787945      3.660291
  C      -9.191066      0.791701      4.803034
  C      -8.126735      0.874726      5.871568
  O      -8.360250      0.360872      6.980349
  N      -6.944591      1.442110      5.477683
  C      -6.193309      1.930851      6.454587
  C     -10.110749     -0.258759      4.854846
  H      -4.996718      5.748242     -1.072663
  H      -3.203368      5.769182     -1.091448
  H      -4.126743      4.496177     -1.966392
  H      -6.528814      4.082487     -1.052264
  H      -8.289417      2.379024     -0.572828
  H      -4.653740     -1.478214      4.428226
  H      -3.958058      2.221157      1.837017
  H      -7.815357     10.148726     -1.016537
  H      -6.260453     10.052769     -1.855336
  H      -7.683609      9.216453     -2.547485
  H      -5.843757     10.492404      0.424716
  H      -4.737147     10.559501      2.658031
  H      -4.427729      3.757124      3.734832
  H      -6.432970      6.245422      0.895587
  H     -13.814313     -2.556548      3.298997
  H     -12.840312     -1.757117      2.024045
  H     -13.859838     -0.774561      3.086663
  H     -12.114665      0.530506      2.207684
  H     -10.510944      2.436836      2.103538
  H      -6.653736      2.075385      7.453318
  H     -10.006976     -1.001337      5.646940
  N      -2.012467      1.778680      3.559710
87
Coordinates from ORCA-job orca E -6668.826528293196
  N      -3.335371      0.045934      5.270082
  Mo     -3.312807      1.993414      4.541975
  N      -4.937929      2.286050      6.276032
  C      -4.296426      2.883598      7.424455
  C      -2.971064      2.170559      7.685905
  N      -2.109153      1.985044      6.454974
  C      -1.425033      0.649481      6.515449
  C      -2.454538     -0.464952      6.287453
  C      -1.108262      3.095142      6.312620
  C      -1.829655      4.387419      5.920410
  N      -2.893565      3.957118      5.042988
  H      -1.944686     -1.387528      5.969195
  H      -3.020545     -0.693982      7.205984
  H      -0.683984      0.640620      5.706709
  H      -0.909436      0.538963      7.482549
  H      -2.239337      4.922576      6.791812
  H      -1.137383      5.068149      5.400196
  H      -0.540484      3.209437      7.249977
  H      -0.420491      2.798413      5.511685
  H      -4.902707      2.790241      8.344691
  H      -4.132054      3.961777      7.261993
  H      -3.196728      1.169133      8.070132
  H      -2.366439      2.695714      8.442283
  C      -4.095654      5.127392     -1.072494
  C      -4.021066      4.262944      0.162077
  O      -3.095655      4.371714      0.964964
  C      -5.105326      3.259208      0.391934
  C      -6.333131      3.301480     -0.286870
  C      -7.319468      2.360110     -0.010645
  C      -7.073709      1.366750      0.932170
  F      -8.047598      0.470507      1.155638
  C      -5.863067      1.295413      1.648766
  C      -5.606687      0.218639      2.643343
  O      -6.184921     -0.863334      2.638295
  N      -4.614750      0.503745      3.589134
  C      -4.215637     -0.455428      4.443473
  C      -4.895105      2.256674      1.344858
  C      -7.197985      9.458871     -1.625513
  C      -6.846635      8.199412     -0.868356
  O      -7.073644      7.090043     -1.351016
  C      -6.208927      8.327808      0.475140
  C      -5.737186      9.552601      0.980347
  C      -5.107814      9.605364      2.219221
  C      -4.937736      8.431488      2.951737
  F      -4.337431      8.537676      4.152755
  C      -5.401470      7.189498      2.489467
  C      -5.241336      5.867989      3.178177
  O      -6.039358      4.957286      2.940250
  N      -4.136930      5.764023      4.018550
  C      -3.764321      4.538357      4.276262
  C      -6.051978      7.176117      1.252480
  C     -13.289899     -1.586342      3.037225
  C     -12.119397     -1.530836      3.997605
  O     -11.941501     -2.430383      4.816151
  C     -11.192944     -0.363053      3.918900
  C     -11.363061      0.668737      2.978345
  C     -10.467855      1.730330      2.933623
  C      -9.392603      1.752401      3.819418
  F      -8.557612      2.808157      3.729436
  C      -9.185904      0.751164      4.782733
  C      -8.080365      0.756659      5.811507
  O      -8.274529      0.184964      6.899520
  N      -6.928592      1.392719      5.439606
  C      -6.186533      1.875377      6.423130
  C     -10.115873     -0.291174      4.812003
  H      -5.016207      5.733306     -1.077008
  H      -3.222874      5.788166     -1.105173
  H      -4.126783      4.499767     -1.976396
  H      -6.534999      4.085930     -1.017549
  H      -8.286882      2.379386     -0.512939
  H      -4.576195     -1.491992      4.417580
  H      -3.910884      2.213812      1.816439
  H      -7.837022     10.120046     -1.021189
  H      -6.287346     10.027578     -1.870987
  H      -7.713512      9.187941     -2.553097
  H      -5.853950     10.471740      0.405326
  H      -4.739958     10.543924      2.635040
  H      -4.406187      3.743751      3.720694
  H      -6.444197      6.226352      0.889504
  H     -13.883734     -2.481439      3.251636
  H     -12.933774     -1.624325      1.995908
  H     -13.923514     -0.691220      3.129883
  H     -12.197109      0.648266      2.276123
  H     -10.578831      2.544741      2.216599
  H      -6.647140      1.978200      7.427590
  H      -9.990245     -1.075607      5.559458
  N      -1.964867      1.800790      3.573120
87
Coordinates from ORCA-job orca E -6668.826842425111
  N      -3.366983      0.050919      5.271020
  Mo     -3.324336      1.996966      4.537813
  N      -4.957145      2.319835      6.260465
  C      -4.309638      2.906509      7.411586
  C      -2.993047      2.179252      7.678274
  N      -2.128651      1.982586      6.451660
  C      -1.456997      0.640861      6.518919
  C      -2.495074     -0.465568      6.293699
  C      -1.114838      3.082173      6.312809
  C      -1.821620      4.380226      5.911756
  N      -2.884060      3.957340      5.029301
  H      -1.991027     -1.393233      5.980821
  H      -3.065638     -0.688926      7.210574
  H      -0.715313      0.622840      5.710922
  H      -0.943931      0.527762      7.487175
  H      -2.230674      4.922425      6.779172
  H      -1.119639      5.052590      5.393753
  H      -0.550739      3.192095      7.252538
  H      -0.427390      2.775926      5.515137
  H      -4.920336      2.819938      8.329553
  H      -4.133732      3.983617      7.251722
  H      -3.231059      1.180297      8.061622
  H      -2.385973      2.698144      8.436790
  C      -4.096383      5.115396     -1.094545
  C      -4.008717      4.238595      0.130883
  O      -3.059720      4.318973      0.908751
  C      -5.114989      3.266424      0.388229
  C      -6.361185      3.348467     -0.251566
  C      -7.367223      2.436869      0.052965
  C      -7.122410      1.433021      0.984727
  F      -8.116555      0.568547      1.241645
  C      -5.891990      1.322405      1.661232
  C      -5.635191      0.234439      2.643272
  O      -6.223193     -0.841729      2.636762
  N      -4.636970      0.512222      3.584120
  C      -4.249340     -0.446144      4.445096
  C      -4.905731      2.254949      1.331614
  C      -7.157965      9.490889     -1.625992
  C      -6.820203      8.228923     -0.866646
  O      -7.083517      7.121635     -1.334397
  C      -6.164724      8.354362      0.468817
  C      -5.664131      9.572943      0.960622
  C      -5.021628      9.621601      2.192661
  C      -4.867010      8.449696      2.931371
  F      -4.253954      8.552547      4.126126
  C      -5.359188      7.213501      2.482455
  C      -5.218264      5.893830      3.179347
  O      -6.028527      4.993122      2.947036
  N      -4.108470      5.776115      4.010131
  C      -3.750746      4.544618      4.263610
  C      -6.022252      7.204899      1.252136
  C     -13.225750     -1.725648      3.038020
  C     -12.054434     -1.632101      3.994564
  O     -11.843946     -2.524931      4.812107
  C     -11.175170     -0.427548      3.921712
  C     -11.392074      0.604911      2.992365
  C     -10.543182      1.704420      2.956476
  C      -9.466628      1.763949      3.839994
  F      -8.686555      2.862310      3.766758
  C      -9.210085      0.758575      4.786954
  C      -8.098592      0.785295      5.806985
  O      -8.257357      0.170145      6.876641
  N      -6.960839      1.445834      5.434489
  C      -6.206229      1.911614      6.414436
  C     -10.096392     -0.321408      4.808285
  H      -5.006753      5.735881     -1.076613
  H      -3.213617      5.761753     -1.141067
  H      -4.155833      4.495390     -2.002363
  H      -6.561594      4.140820     -0.973831
  H      -8.349349      2.488682     -0.417185
  H      -4.622878     -1.478277      4.422758
  H      -3.910572      2.183016      1.776205
  H      -7.773916     10.167305     -1.014779
  H      -6.239218     10.038797     -1.887539
  H      -7.692965      9.226917     -2.544372
  H      -5.769140     10.490359      0.380887
  H      -4.631964     10.555667      2.598358
  H      -4.398404      3.756046      3.708995
  H      -6.436994      6.260625      0.900066
  H     -13.780020     -2.648054      3.241710
  H     -12.872918     -1.733541      1.995105
  H     -13.896751     -0.860265      3.146589
  H     -12.227642      0.557259      2.293628
  H     -10.692407      2.522278      2.250921
  H      -6.652819      1.994553      7.427122
  H      -9.932359     -1.108274      5.545553
  N      -1.982116      1.794453      3.565974
87
Coordinates from ORCA-job orca E -6668.827071643402
  N      -3.368699      0.047953      5.286496
  Mo     -3.320227      1.987159      4.538063
  N      -4.953823      2.337156      6.251706
  C      -4.302233      2.920473      7.403586
  C      -2.990237      2.186149      7.673852
  N      -2.124411      1.982512      6.450925
  C      -1.454626      0.640063      6.526011
  C      -2.496337     -0.465340      6.310702
  C      -1.108729      3.080179      6.307660
  C      -1.814651      4.375918      5.898673
  N      -2.875611      3.950508      5.015800
  H      -1.991945     -1.393450      5.999092
  H      -3.064422     -0.687115      7.228854
  H      -0.717049      0.613920      5.714458
  H      -0.937109      0.530427      7.492247
  H      -2.225842      4.920756      6.763730
  H      -1.112001      5.047306      5.380606
  H      -0.544254      3.191605      7.246460
  H      -0.424119      2.768810      5.509208
  H      -4.915419      2.838684      8.320133
  H      -4.121508      3.996725      7.243701
  H      -3.235567      1.189103      8.057711
  H      -2.382027      2.702356      8.433183
  C      -4.125258      5.098865     -1.088136
  C      -4.034104      4.229766      0.142382
  O      -3.066944      4.291587      0.899190
  C      -5.141066      3.262943      0.411886
  C      -6.395791      3.353467     -0.209587
  C      -7.402969      2.448156      0.108643
  C      -7.150177      1.441895      1.035128
  F      -8.144465      0.582161      1.307098
  C      -5.910967      1.322258      1.692194
  C      -5.645839      0.228020      2.666303
  O      -6.219301     -0.855037      2.645916
  N      -4.644981      0.506322      3.602897
  C      -4.256217     -0.451349      4.467355
  C      -4.923649      2.248474      1.350663
  C      -7.158722      9.464930     -1.635428
  C      -6.842030      8.206348     -0.861291
  O      -7.101465      7.097406     -1.326470
  C      -6.173672      8.337247      0.467295
  C      -5.659477      9.555460      0.945091
  C      -5.005550      9.608389      2.170832
  C      -4.852458      8.440829      2.916417
  F      -4.227918      8.548691      4.104788
  C      -5.357802      7.204892      2.481407
  C      -5.217399      5.887825      3.184280
  O      -6.038818      4.992817      2.973056
  N      -4.098939      5.769106      4.002714
  C      -3.745103      4.535774      4.252578
  C      -6.032424      7.192594      1.257724
  C     -13.164691     -1.729401      2.951534
  C     -11.998270     -1.641277      3.914593
  O     -11.752769     -2.567630      4.683024
  C     -11.149630     -0.413106      3.888313
  C     -11.402978      0.656247      3.011435
  C     -10.585121      1.779431      3.022413
  C      -9.501975      1.826128      3.898841
  F      -8.751236      2.947978      3.875899
  C      -9.208035      0.783324      4.790851
  C      -8.087250      0.789714      5.798340
  O      -8.223585      0.128404      6.843286
  N      -6.961144      1.473570      5.431125
  C      -6.199588      1.923940      6.413076
  C     -10.064354     -0.320747      4.767784
  H      -5.032270      5.723041     -1.071479
  H      -3.239562      5.740373     -1.143735
  H      -4.191298      4.472998     -1.991470
  H      -6.602255      4.147055     -0.928424
  H      -8.391556      2.507625     -0.346291
  H      -4.641682     -1.479034      4.455826
  H      -3.923462      2.170826      1.782988
  H      -7.770585     10.153529     -1.034273
  H      -6.231047      9.998664     -1.894243
  H      -7.690028      9.200255     -2.555505
  H      -5.762336     10.469195      0.359660
  H      -4.605589     10.542466      2.565748
  H      -4.392761      3.746134      3.699784
  H      -6.456045      6.248348      0.916071
  H     -13.682415     -2.682380      3.103232
  H     -12.812831     -1.665684      1.910503
  H     -13.869133     -0.898858      3.107185
  H     -12.243393      0.619879      2.318338
  H     -10.763674      2.626892      2.360350
  H      -6.636336      1.991645      7.430906
  H      -9.871548     -1.136202      5.465634
  N      -1.980694      1.777462      3.564346
87
Coordinates from ORCA-job orca E -6668.827275826753
  N      -3.359086      0.044320      5.304801
  Mo     -3.309473      1.976973      4.541751
  N      -4.948049      2.351920      6.241815
  C      -4.296106      2.934565      7.394752
  C      -2.987398      2.196591      7.672388
  N      -2.116109      1.985806      6.455059
  C      -1.444711      0.644162      6.540520
  C      -2.486870     -0.462572      6.332038
  C      -1.101158      3.083769      6.308865
  C      -1.807566      4.375371      5.889904
  N      -2.862879      3.944325      5.003638
  H      -1.982086     -1.392133      6.025124
  H      -3.054907     -0.679708      7.250993
  H      -0.708069      0.611111      5.728368
  H      -0.925905      0.541200      7.506633
  H      -2.224333      4.922997      6.750641
  H      -1.103797      5.046437      5.373008
  H      -0.539868      3.199637      7.248761
  H      -0.414945      2.768704      5.513026
  H      -4.912866      2.856564      8.309211
  H      -4.112792      4.009838      7.233629
  H      -3.238602      1.202150      8.058933
  H      -2.380996      2.713293      8.432858
  C      -4.170560      5.068950     -1.098849
  C      -4.063481      4.203426      0.132549
  O      -3.090863      4.273676      0.881686
  C      -5.167326      3.239454      0.421378
  C      -6.429768      3.327871     -0.184629
  C      -7.433817      2.425744      0.151332
  C      -7.169771      1.424836      1.079962
  F      -8.159457      0.565322      1.369623
  C      -5.923084      1.307493      1.721546
  C      -5.647777      0.214786      2.695586
  O      -6.209040     -0.874149      2.671153
  N      -4.644848      0.498080      3.627478
  C      -4.253367     -0.457679      4.494617
  C      -4.938371      2.229949      1.363630
  C      -7.176705      9.456489     -1.624920
  C      -6.849849      8.198282     -0.854335
  O      -7.122011      7.089306     -1.311947
  C      -6.176654      8.330475      0.471768
  C      -5.658169      9.548121      0.945931
  C      -4.998498      9.600926      2.168766
  C      -4.844833      8.433995      2.915121
  F      -4.214296      8.542149      4.100470
  C      -5.354631      7.198764      2.483745
  C      -5.212099      5.881067      3.185649
  O      -6.040901      4.990290      2.987092
  N      -4.087533      5.759833      3.994751
  C      -3.736450      4.525170      4.241910
  C      -6.034571      7.186734      1.263275
  C     -13.126808     -1.703085      2.873736
  C     -11.959066     -1.631122      3.836338
  O     -11.709402     -2.571699      4.585705
  C     -11.126012     -0.392146      3.847028
  C     -11.395995      0.702632      3.006983
  C     -10.593607      1.835737      3.053915
  C      -9.508900      1.867788      3.928630
  F      -8.768240      2.997426      3.940165
  C      -9.199841      0.801355      4.785264
  C      -8.075051      0.792447      5.787500
  O      -8.205468      0.117117      6.824323
  N      -6.955059      1.487294      5.424102
  C      -6.189629      1.929189      6.407780
  C     -10.040791     -0.313629      4.727766
  H      -5.084282      5.682426     -1.082383
  H      -3.292180      5.719967     -1.159598
  H      -4.231686      4.439466     -1.999912
  H      -6.644908      4.117141     -0.905584
  H      -8.427895      2.484280     -0.291310
  H      -4.647209     -1.482060      4.493282
  H      -3.933347      2.153721      1.784850
  H      -7.782396     10.144211     -1.016712
  H      -6.252197      9.990511     -1.893427
  H      -7.717883      9.192020     -2.539146
  H      -5.761064     10.461339      0.359997
  H      -4.594605     10.534501      2.560477
  H      -4.381850      3.732434      3.690971
  H      -6.460078      6.242430      0.924096
  H     -13.631951     -2.666957      2.995579
  H     -12.779763     -1.599995      1.834532
  H     -13.841389     -0.887540      3.059589
  H     -12.237039      0.678177      2.314308
  H     -10.785632      2.702645      2.421720
  H      -6.620045      1.984444      7.428902
  H      -9.835275     -1.148193      5.398671
  N      -1.971634      1.763542      3.564262
87
Coordinates from ORCA-job orca E -6668.827515497465
  N      -3.346411      0.038223      5.327801
  Mo     -3.293041      1.960492      4.538887
  N      -4.945173      2.377344      6.208061
  C      -4.298242      2.963065      7.363662
  C      -2.996168      2.220887      7.661621
  N      -2.110764      1.994664      6.457627
  C      -1.439122      0.654972      6.567435
  C      -2.479716     -0.454968      6.366025
  C      -1.095720      3.091761      6.306891
  C      -1.800447      4.376596      5.867693
  N      -2.843566      3.934010      4.973930
  H      -1.972345     -1.387409      6.072364
  H      -3.053645     -0.661634      7.283712
  H      -0.697964      0.608944      5.759979
  H      -0.925358      0.566333      7.537417
  H      -2.228280      4.931032      6.718614
  H      -1.092818      5.045576      5.353169
  H      -0.542348      3.217768      7.250109
  H      -0.403606      2.768666      5.519262
  H      -4.924593      2.893342      8.272300
  H      -4.110305      4.036031      7.197240
  H      -3.258818      1.232262      8.055084
  H      -2.396481      2.741082      8.425296
  C      -4.219139      5.034146     -1.095743
  C      -4.089328      4.157846      0.125190
  O      -3.105029      4.225229      0.859592
  C      -5.189559      3.195558      0.432104
  C      -6.462736      3.285691     -0.151193
  C      -7.462288      2.384753      0.201987
  C      -7.182805      1.383807      1.125707
  F      -8.166049      0.522515      1.432493
  C      -5.925970      1.266283      1.745964
  C      -5.635606      0.174432      2.717509
  O      -6.196462     -0.915003      2.702320
  N      -4.635224      0.469219      3.647386
  C      -4.245552     -0.474328      4.528808
  C      -4.944739      2.185484      1.370751
  C      -7.186881      9.497458     -1.601246
  C      -6.854617      8.231266     -0.846228
  O      -7.133647      7.127061     -1.311681
  C      -6.170744      8.349801      0.475908
  C      -5.648608      9.562331      0.958990
  C      -4.982723      9.602832      2.179348
  C      -4.827171      8.428932      2.914315
  F      -4.191470      8.525272      4.098329
  C      -5.338998      7.198457      2.473129
  C      -5.196062      5.874303      3.163344
  O      -6.027627      4.986916      2.960759
  N      -4.067121      5.744120      3.965507
  C      -3.722396      4.507094      4.211396
  C      -6.024128      7.198273      1.255537
  C     -13.093345     -1.696837      2.808274
  C     -11.926874     -1.632619      3.772672
  O     -11.661770     -2.588646      4.497032
  C     -11.112801     -0.381760      3.815281
  C     -11.406936      0.735770      3.013332
  C     -10.622129      1.879257      3.090233
  C      -9.530267      1.899322      3.955428
  F      -8.799155      3.034996      3.993093
  C      -9.200264      0.813467      4.777971
  C      -8.066853      0.799300      5.771083
  O      -8.192135      0.131315      6.813421
  N      -6.952875      1.498167      5.398885
  C      -6.181567      1.939681      6.379543
  C     -10.023845     -0.313094      4.692699
  H      -5.138343      5.638577     -1.066824
  H      -3.347206      5.693616     -1.160035
  H      -4.281705      4.410726     -2.001092
  H      -6.690061      4.074950     -0.868503
  H      -8.463720      2.445338     -0.223555
  H      -4.647222     -1.495462      4.545781
  H      -3.933029      2.107823      1.775447
  H      -7.786404     10.179393     -0.980492
  H      -6.263914     10.032872     -1.872226
  H      -7.736494      9.243124     -2.513339
  H      -5.754168     10.481672      0.383061
  H      -4.576588     10.532534      2.577987
  H      -4.362019      3.709208      3.663600
  H      -6.452386      6.257504      0.910232
  H     -13.576607     -2.675545      2.896334
  H     -12.751980     -1.547291      1.772954
  H     -13.825782     -0.905139      3.026292
  H     -12.252588      0.720249      2.325848
  H     -10.833101      2.763163      2.487724
  H      -6.604646      1.984544      7.404109
  H      -9.800965     -1.164310      5.336640
  N      -1.958120      1.737842      3.560102
87
Coordinates from ORCA-job orca E -6668.827715269635
  N      -3.333491      0.032222      5.356334
  Mo     -3.283953      1.943589      4.540514
  N      -4.938364      2.403582      6.188305
  C      -4.289275      2.992431      7.342071
  C      -2.991478      2.245936      7.651443
  N      -2.098847      2.003338      6.455025
  C      -1.427269      0.666087      6.587822
  C      -2.466707     -0.447158      6.400496
  C      -1.083576      3.098213      6.291484
  C      -1.786739      4.377051      5.835240
  N      -2.824654      3.922831      4.942430
  H      -1.959891     -1.383479      6.118701
  H      -3.041138     -0.640497      7.321057
  H      -0.683721      0.606867      5.783252
  H      -0.915516      0.594927      7.560196
  H      -2.218010      4.941417      6.677806
  H      -1.077165      5.040856      5.316315
  H      -0.532162      3.236098      7.234466
  H      -0.389626      2.764677      5.509871
  H      -4.918154      2.931661      8.249647
  H      -4.096662      4.062795      7.167910
  H      -3.262097      1.262886      8.053279
  H      -2.393121      2.769666      8.414093
  C      -4.286893      4.980714     -1.093176
  C      -4.139043      4.105842      0.126356
  O      -3.137907      4.165834      0.838935
  C      -5.232794      3.141967      0.451868
  C      -6.513994      3.226293     -0.114338
  C      -7.507480      2.325358      0.256518
  C      -7.213694      1.329909      1.181616
  F      -8.190771      0.467904      1.506169
  C      -5.949013      1.219980      1.787215
  C      -5.646242      0.139588      2.767649
  O      -6.203411     -0.952127      2.767966
  N      -4.635515      0.443452      3.683314
  C      -4.243099     -0.488549      4.574447
  C      -4.973169      2.137070      1.392551
  C      -7.199445      9.522381     -1.576865
  C      -6.864956      8.252066     -0.829824
  O      -7.155055      7.150790     -1.295995
  C      -6.171509      8.362374      0.487806
  C      -5.643556      9.571235      0.974011
  C      -4.970966      9.604088      2.191195
  C      -4.814614      8.426149      2.919689
  F      -4.172550      8.514682      4.101228
  C      -5.331773      7.199591      2.475079
  C      -5.191471      5.872032      3.159425
  O      -6.025221      4.987714      2.950988
  N      -4.053399      5.729730      3.946733
  C      -3.715982      4.489578      4.188209
  C      -6.023399      7.206945      1.261265
  C     -13.031607     -1.667622      2.696518
  C     -11.869979     -1.618492      3.667530
  O     -11.595006     -2.593376      4.362841
  C     -11.080092     -0.355239      3.761599
  C     -11.392256      0.786944      3.001644
  C     -10.627997      1.940587      3.122848
  C      -9.537446      1.945421      3.989079
  F      -8.822375      3.088826      4.070698
  C      -9.191977      0.836098      4.773054
  C      -8.057763      0.815037      5.766105
  O      -8.185712      0.151543      6.810748
  N      -6.944973      1.512603      5.389091
  C      -6.169762      1.953737      6.367674
  C      -9.995885     -0.300228      4.646706
  H      -5.206980      5.583794     -1.055438
  H      -3.416877      5.641591     -1.169286
  H      -4.357545      4.354622     -1.996442
  H      -6.752517      4.010982     -0.833110
  H      -8.514400      2.382403     -0.156609
  H      -4.650132     -1.507049      4.611253
  H      -3.956048      2.063007      1.784085
  H      -7.790235     10.204751     -0.948017
  H      -6.277285     10.055578     -1.855367
  H      -7.759182      9.272890     -2.484243
  H      -5.749816     10.493964      0.403364
  H      -4.560308     10.530955      2.592144
  H      -4.356468      3.687457      3.649675
  H      -6.456531      6.269273      0.914205
  H     -13.492497     -2.660060      2.741212
  H     -12.693154     -1.463945      1.669543
  H     -13.782656     -0.903411      2.948388
  H     -12.236361      0.782263      2.311845
  H     -10.854105      2.842935      2.553480
  H      -6.586064      1.989119      7.395367
  H      -9.760690     -1.171241      5.259298
  N      -1.964262      1.708191      3.544179
87
Coordinates from ORCA-job orca E -6668.827948193488
  N      -3.314440      0.021715      5.397191
  Mo     -3.268312      1.917843      4.544256
  N      -4.923790      2.430008      6.168043
  C      -4.272318      3.027667      7.316465
  C      -2.980267      2.276713      7.641612
  N      -2.080451      2.011801      6.454049
  C      -1.409687      0.678782      6.617540
  C      -2.446384     -0.439421      6.448540
  C      -1.064386      3.102684      6.272098
  C      -1.764428      4.374115      5.792700
  N      -2.798669      3.904119      4.904451
  H      -1.939166     -1.379796      6.181993
  H      -3.020631     -0.616254      7.372976
  H      -0.660859      0.603407      5.818970
  H      -0.902907      0.631195      7.593995
  H      -2.197421      4.953888      6.623752
  H      -1.052251      5.028475      5.264996
  H      -0.514402      3.257749      7.213773
  H      -0.367974      2.754180      5.499388
  H      -4.903534      2.983018      8.223297
  H      -4.071470      4.093623      7.127216
  H      -3.259547      1.301112      8.055611
  H      -2.382813      2.806646      8.401044
  C      -4.401404      4.932175     -1.062898
  C      -4.215416      4.041922      0.139976
  O      -3.200253      4.108001      0.832590
  C      -5.292112      3.062613      0.479542
  C      -6.578655      3.124948     -0.076929
  C      -7.555873      2.209665      0.303054
  C      -7.241574      1.223036      1.231049
  F      -8.203848      0.347734      1.563608
  C      -5.971896      1.137684      1.831516
  C      -5.650916      0.077554      2.827205
  O      -6.208701     -1.013916      2.860263
  N      -4.630154      0.399131      3.726687
  C      -4.235301     -0.511452      4.636098
  C      -5.011483      2.065885      1.422879
  C      -7.225992      9.574486     -1.532207
  C      -6.887724      8.294374     -0.803908
  O      -7.187534      7.199759     -1.280124
  C      -6.178773      8.385637      0.506534
  C      -5.645018      9.587565      1.004152
  C      -4.958750      9.603150      2.214129
  C      -4.794373      8.414693      2.923846
  F      -4.138640      8.485499      4.099307
  C      -5.317333      7.195087      2.467759
  C      -5.171870      5.858270      3.132610
  O      -6.019462      4.984290      2.932791
  N      -4.030014      5.706204      3.912522
  C      -3.701827      4.463849      4.156704
  C      -6.022834      7.219598      1.262160
  C     -12.959548     -1.623254      2.572300
  C     -11.815855     -1.578511      3.564670
  O     -11.538358     -2.565168      4.242774
  C     -11.043699     -0.308160      3.698026
  C     -11.356002      0.844938      2.954653
  C     -10.605357      2.004320      3.107253
  C      -9.526559      2.001836      3.987519
  F      -8.822574      3.148845      4.101087
  C      -9.182456      0.880813      4.756896
  C      -8.058641      0.863455      5.763372
  O      -8.205125      0.218545      6.816604
  N      -6.933000      1.535878      5.376902
  C      -6.156055      1.982351      6.352126
  C      -9.973520     -0.259513      4.601680
  H      -5.328548      5.523017     -0.997687
  H      -3.541941      5.605752     -1.147987
  H      -4.481682      4.316787     -1.972997
  H      -6.833470      3.902192     -0.798280
  H      -8.565627      2.249009     -0.105543
  H      -4.643772     -1.528138      4.699773
  H      -3.990038      2.007980      1.805826
  H      -7.806018     10.253065     -0.889060
  H      -6.305861     10.108018     -1.817562
  H      -7.798584      9.335885     -2.434669
  H      -5.757128     10.518533      0.447771
  H      -4.543063     10.524284      2.623546
  H      -4.345232      3.657838      3.632322
  H      -6.460402      6.287351      0.906521
  H     -13.402162     -2.625023      2.584070
  H     -12.610105     -1.384776      1.556495
  H     -13.729064     -0.880312      2.833281
  H     -12.191003      0.844229      2.253559
  H     -10.833462      2.914596      2.550963
  H      -6.573104      2.026028      7.379184
  H      -9.740634     -1.140805      5.200689
  N      -1.963994      1.659898      3.532506
87
Coordinates from ORCA-job orca E -6668.828247732161
  N      -3.272361      0.006265      5.438013
  Mo     -3.247965      1.889314      4.552935
  N      -4.896369      2.436382      6.170045
  C      -4.237327      3.041289      7.310084
  C      -2.944885      2.291172      7.637186
  N      -2.045696      2.015687      6.449579
  C      -1.365626      0.691302      6.634404
  C      -2.392712     -0.437391      6.487400
  C      -1.036045      3.108709      6.247609
  C      -1.742269      4.371079      5.754197
  N      -2.778600      3.883982      4.877403
  H      -1.881036     -1.377159      6.227908
  H      -2.957290     -0.606149      7.419553
  H      -0.614054      0.609408      5.838781
  H      -0.859481      0.667107      7.612361
  H      -2.172501      4.962403      6.578445
  H      -1.034040      5.019542      5.213758
  H      -0.482066      3.280415      7.184518
  H      -0.339669      2.751420      5.478956
  H      -4.863226      3.008130      8.220968
  H      -4.032040      4.104246      7.107840
  H      -3.222311      1.318105      8.058528
  H      -2.344706      2.826140      8.391088
  C      -4.499364      4.858799     -1.034089
  C      -4.284355      3.969091      0.165075
  O      -3.261785      4.052310      0.844750
  C      -5.345699      2.977855      0.521617
  C      -6.631996      3.009785     -0.037228
  C      -7.592324      2.079068      0.348894
  C      -7.262941      1.107941      1.288609
  F      -8.209452      0.216169      1.620113
  C      -5.993430      1.055530      1.895969
  C      -5.657191      0.020220      2.910022
  O      -6.216635     -1.069007      2.981318
  N      -4.615562      0.355167      3.783374
  C      -4.206275     -0.538260      4.700223
  C      -5.050965      1.998348      1.477524
  C      -7.311863      9.559384     -1.478098
  C      -6.975943      8.279381     -0.748271
  O      -7.291429      7.185933     -1.216969
  C      -6.238620      8.368238      0.546135
  C      -5.691304      9.569082      1.032312
  C      -4.979556      9.583326      2.227218
  C      -4.801413      8.393890      2.932351
  F      -4.119057      8.462556      4.092668
  C      -5.336059      7.175146      2.486978
  C      -5.181911      5.837779      3.148896
  O      -6.027798      4.961716      2.947986
  N      -4.028457      5.682669      3.909815
  C      -3.701469      4.438487      4.148034
  C      -6.068828      7.201790      1.297735
  C     -12.883228     -1.496785      2.397910
  C     -11.773201     -1.466717      3.428870
  O     -11.513744     -2.467158      4.094225
  C     -11.001653     -0.201661      3.604423
  C     -11.283724      0.960054      2.863601
  C     -10.532856      2.115180      3.051458
  C      -9.482575      2.096395      3.965622
  F      -8.782786      3.240086      4.122079
  C      -9.166443      0.962030      4.729878
  C      -8.064797      0.934163      5.761314
  O      -8.250506      0.310960      6.820202
  N      -6.912194      1.564196      5.377187
  C      -6.135271      2.006142      6.353803
  C      -9.957938     -0.170509      4.540453
  H      -5.429163      5.443565     -0.951220
  H      -3.647164      5.539481     -1.133932
  H      -4.590830      4.243428     -1.943285
  H      -6.898218      3.773182     -0.769155
  H      -8.600448      2.092470     -0.065605
  H      -4.608987     -1.555639      4.787645
  H      -4.027663      1.961776      1.858777
  H      -7.872177     10.249824     -0.829869
  H      -6.391852     10.081733     -1.784663
  H      -7.903821      9.320352     -2.368028
  H      -5.813573     10.500397      0.478335
  H      -4.553531     10.503642      2.628156
  H      -4.350837      3.631161      3.640336
  H      -6.518273      6.271489      0.952014
  H     -13.322600     -2.499904      2.378164
  H     -12.502834     -1.238729      1.398008
  H     -13.663423     -0.760731      2.647087
  H     -12.098640      0.970521      2.139176
  H     -10.741271      3.032333      2.498978
  H      -6.558567      2.064930      7.377509
  H      -9.749957     -1.062511      5.133021
  N      -1.966777      1.619553      3.516458
87
Coordinates from ORCA-job orca E -6668.828562057555
  N      -3.218981     -0.009562      5.471030
  Mo     -3.217726      1.862370      4.558545
  N      -4.870849      2.432246      6.166634
  C      -4.211042      3.045511      7.300466
  C      -2.917908      2.300535      7.634237
  N      -2.014490      2.021248      6.449350
  C      -1.318862      0.708452      6.653758
  C      -2.328836     -0.435938      6.519316
  C      -1.013611      3.120309      6.238009
  C      -1.726815      4.371679      5.727006
  N      -2.760391      3.865874      4.856319
  H      -1.804465     -1.369715      6.263773
  H      -2.885275     -0.607750      7.455761
  H      -0.559756      0.628235      5.865121
  H      -0.819166      0.704209      7.635722
  H      -2.159537      4.973441      6.542255
  H      -1.021128      5.015257      5.177486
  H      -0.462523      3.308118      7.173624
  H      -0.311025      2.758680      5.476998
  H      -4.836213      3.022714      8.212102
  H      -4.002335      4.106330      7.087410
  H      -3.190953      1.327481      8.058501
  H      -2.320233      2.841130      8.385877
  C      -4.595344      4.785615     -1.006759
  C      -4.357562      3.909762      0.199628
  O      -3.321432      4.000859      0.856432
  C      -5.394932      2.894717      0.562042
  C      -6.677855      2.885997     -0.005157
  C      -7.611514      1.927265      0.377262
  C      -7.261492      0.969432      1.323979
  F      -8.183309      0.049785      1.643973
  C      -5.995579      0.959747      1.943655
  C      -5.639194     -0.052167      2.971542
  O      -6.194419     -1.140453      3.080025
  N      -4.584394      0.304114      3.824497
  C      -4.158609     -0.568887      4.750436
  C      -5.081012      1.929823      1.525027
  C      -7.397266      9.575301     -1.406243
  C      -7.057957      8.290307     -0.686370
  O      -7.391137      7.201288     -1.152446
  C      -6.294806      8.369187      0.593644
  C      -5.736539      9.566283      1.077085
  C      -4.999619      9.571323      2.256176
  C      -4.805616      8.376015      2.947332
  F      -4.096471      8.435858      4.091609
  C      -5.349775      7.159795      2.504056
  C      -5.180556      5.816287      3.150807
  O      -6.024252      4.938095      2.948044
  N      -4.024170      5.663089      3.905579
  C      -3.696369      4.417472      4.139762
  C      -6.109513      7.196798      1.331944
  C     -12.853931     -1.383626      2.291264
  C     -11.773462     -1.352442      3.353770
  O     -11.564710     -2.339107      4.056638
  C     -10.979209     -0.101117      3.524656
  C     -11.203929      1.042698      2.740084
  C     -10.433043      2.186660      2.923034
  C      -9.421390      2.171560      3.880732
  F      -8.712431      3.307828      4.043554
  C      -9.157094      1.048421      4.682624
  C      -8.082596      1.021143      5.742531
  O      -8.315314      0.439519      6.814360
  N      -6.897099      1.594936      5.362712
  C      -6.123113      2.036724      6.339985
  C      -9.967079     -0.069389      4.495373
  H      -5.524001      5.369603     -0.912022
  H      -3.747426      5.467932     -1.128238
  H      -4.701903      4.162135     -1.908672
  H      -6.960558      3.638242     -0.742260
  H      -8.615770      1.906115     -0.046099
  H      -4.549117     -1.589416      4.857569
  H      -4.057952      1.924749      1.909984
  H      -7.938120     10.269961     -0.746101
  H      -6.479819     10.091055     -1.731211
  H      -8.009485      9.342549     -2.284085
  H      -5.870630     10.501560      0.532595
  H      -4.565001     10.488375      2.655382
  H      -4.349266      3.612741      3.644447
  H      -6.568251      6.269916      0.988653
  H     -13.320051     -2.374709      2.288109
  H     -12.437556     -1.166928      1.295902
  H     -13.620444     -0.619597      2.494133
  H     -11.992535      1.049793      1.987144
  H     -10.600730      3.091388      2.338108
  H      -6.559692      2.125174      7.355992
  H      -9.803062     -0.952502      5.114442
  N      -1.946893      1.586992      3.511500
87
Coordinates from ORCA-job orca E -6668.828973525520
  N      -3.183440     -0.015906      5.489096
  Mo     -3.197332      1.843835      4.550208
  N      -4.868594      2.430178      6.141554
  C      -4.214727      3.052861      7.272730
  C      -2.921735      2.314637      7.619379
  N      -2.006877      2.034083      6.443317
  C      -1.294914      0.732691      6.667910
  C      -2.287493     -0.427231      6.538238
  C      -1.013358      3.139722      6.232300
  C      -1.730507      4.378513      5.698579
  N      -2.756080      3.855452      4.827502
  H      -1.746751     -1.352171      6.283792
  H      -2.839011     -0.609767      7.475130
  H      -0.527108      0.655390      5.887762
  H      -0.804392      0.743423      7.654525
  H      -2.171439      4.990023      6.502011
  H      -1.023993      5.017529      5.145024
  H      -0.472745      3.340818      7.170715
  H      -0.300492      2.775493      5.481848
  H      -4.845043      3.036696      8.181067
  H      -4.006308      4.113034      7.054137
  H      -3.193146      1.340851      8.042995
  H      -2.331965      2.860001      8.373348
  C      -4.666821      4.737350     -0.987401
  C      -4.404154      3.859611      0.213436
  O      -3.364009      3.963090      0.860768
  C      -5.426982      2.833516      0.583224
  C      -6.709458      2.800569      0.015021
  C      -7.625043      1.826657      0.400292
  C      -7.260222      0.878990      1.351920
  F      -8.165592     -0.055420      1.671658
  C      -5.995961      0.895869      1.975075
  C      -5.626459     -0.100475      3.011599
  O      -6.174082     -1.189255      3.142408
  N      -4.561436      0.271914      3.847384
  C      -4.125825     -0.586860      4.781422
  C      -5.099545      1.879655      1.551246
  C      -7.386748      9.651313     -1.365688
  C      -7.064444      8.355979     -0.656088
  O      -7.417231      7.275900     -1.127225
  C      -6.290992      8.415017      0.619307
  C      -5.716987      9.601542      1.109667
  C      -4.970181      9.587020      2.282037
  C      -4.781346      8.382796      2.958898
  F      -4.060786      8.425818      4.096409
  C      -5.340710      7.175261      2.508291
  C      -5.174200      5.821870      3.137455
  O      -6.014094      4.945188      2.914717
  N      -4.019424      5.658703      3.890768
  C      -3.698187      4.408802      4.119656
  C      -6.110358      7.233064      1.343386
  C     -12.854821     -1.377753      2.267637
  C     -11.789913     -1.331433      3.345406
  O     -11.596457     -2.305922      4.068886
  C     -10.984510     -0.084855      3.497909
  C     -11.191380      1.044257      2.689217
  C     -10.413952      2.186314      2.859512
  C      -9.415849      2.183917      3.832097
  F      -8.709111      3.321652      3.991929
  C      -9.163675      1.071107      4.651638
  C      -8.092666      1.046383      5.714030
  O      -8.333175      0.480387      6.791873
  N      -6.900062      1.607102      5.333215
  C      -6.128838      2.058639      6.307101
  C      -9.979027     -0.044397      4.474938
  H      -5.599376      5.311191     -0.877925
  H      -3.828009      5.429235     -1.116779
  H      -4.779139      4.118024     -1.891042
  H      -7.004879      3.545975     -0.723697
  H      -8.628448      1.784789     -0.022917
  H      -4.514024     -1.606474      4.905676
  H      -4.076395      1.895482      1.937215
  H      -7.912539     10.349974     -0.697992
  H      -6.462560     10.153637     -1.691802
  H      -8.007243      9.435323     -2.241822
  H      -5.846925     10.543231      0.575740
  H      -4.523553     10.495419      2.687170
  H      -4.354388      3.610819      3.629254
  H      -6.580465      6.314233      0.993607
  H     -13.328004     -2.365230      2.278149
  H     -12.421354     -1.186479      1.274510
  H     -13.618730     -0.604401      2.441436
  H     -11.971809      1.042541      1.928061
  H     -10.570184      3.081496      2.257748
  H      -6.572201      2.168728      7.318234
  H      -9.827047     -0.919708      5.107689
  N      -1.926043      1.565654      3.504741
87
Coordinates from ORCA-job orca E -6668.829488359449
  N      -3.171764     -0.021897      5.490497
  Mo     -3.195462      1.827096      4.532436
  N      -4.882944      2.422096      6.111111
  C      -4.235602      3.060863      7.237531
  C      -2.943907      2.327776      7.597382
  N      -2.018144      2.044825      6.431166
  C      -1.294560      0.751500      6.673774
  C      -2.275621     -0.419586      6.543677
  C      -1.028748      3.154751      6.222521
  C      -1.747386      4.381687      5.666841
  N      -2.766936      3.845704      4.795682
  H      -1.719102     -1.335951      6.290168
  H      -2.826658     -0.614137      7.477847
  H      -0.520334      0.674476      5.900541
  H      -0.812074      0.770295      7.663902
  H      -2.196054      5.002331      6.458874
  H      -1.039618      5.015883      5.109637
  H      -0.499719      3.364796      7.164569
  H      -0.307414      2.788085      5.480934
  H      -4.871939      3.051878      8.141874
  H      -4.029638      4.120717      7.014078
  H      -3.216855      1.354106      8.020444
  H      -2.361876      2.877232      8.353870
  C      -4.680562      4.738582     -0.949693
  C      -4.401673      3.833307      0.227199
  O      -3.360760      3.930987      0.872940
  C      -5.418782      2.799727      0.585322
  C      -6.699588      2.758813      0.011657
  C      -7.605005      1.773529      0.387898
  C      -7.235440      0.825707      1.337347
  F      -8.133115     -0.117466      1.651203
  C      -5.976029      0.852756      1.967677
  C      -5.605837     -0.141262      3.006613
  O      -6.143745     -1.233453      3.137447
  N      -4.545044      0.244329      3.842567
  C      -4.106781     -0.606347      4.784791
  C      -5.087272      1.844459      1.549487
  C      -7.335402      9.759457     -1.336755
  C      -7.037086      8.451099     -0.639986
  O      -7.406225      7.382185     -1.122173
  C      -6.262228      8.485870      0.636546
  C      -5.672633      9.658306      1.140424
  C      -4.924022      9.618337      2.311103
  C      -4.749316      8.403528      2.972317
  F      -4.026211      8.426359      4.108653
  C      -5.323934      7.208059      2.507211
  C      -5.166311      5.841611      3.112613
  O      -6.005673      4.971091      2.867904
  N      -4.017702      5.664095      3.871417
  C      -3.708656      4.408587      4.094860
  C      -6.094342      7.292498      1.344625
  C     -12.900083     -1.454832      2.355552
  C     -11.838389     -1.367373      3.433612
  O     -11.664652     -2.302099      4.211649
  C     -11.015069     -0.126098      3.522050
  C     -11.208591      0.965449      2.660362
  C     -10.419925      2.105648      2.780133
  C      -9.425184      2.141058      3.755548
  F      -8.707137      3.277978      3.866890
  C      -9.183516      1.066124      4.623965
  C      -8.117249      1.068736      5.689054
  O      -8.363931      0.541381      6.785146
  N      -6.920213      1.614415      5.300857
  C      -6.152188      2.084131      6.268913
  C     -10.010341     -0.049605      4.496566
  H      -5.610162      5.310043     -0.812074
  H      -3.843675      5.433783     -1.073298
  H      -4.806973      4.144019     -1.867286
  H      -7.000351      3.506271     -0.722248
  H      -8.607265      1.723402     -0.036427
  H      -4.494289     -1.624998      4.918467
  H      -4.066229      1.869828      1.941132
  H      -7.851822     10.458415     -0.662628
  H      -6.400487     10.247516     -1.652496
  H      -7.955721      9.566034     -2.217942
  H      -5.791473     10.607936      0.618847
  H      -4.465348     10.515245      2.727375
  H      -4.373573      3.623107      3.604583
  H      -6.573452      6.383611      0.981754
  H     -13.393149     -2.430256      2.420055
  H     -12.456230     -1.333046      1.356284
  H     -13.648859     -0.657606      2.477116
  H     -11.984721      0.935581      1.895788
  H     -10.564890      2.973572      2.137266
  H      -6.603409      2.234459      7.271375
  H      -9.867657     -0.895510      5.169696
  N      -1.917543      1.546891      3.497248
87
Coordinates from ORCA-job orca E -6668.829931758452
  N      -3.156034     -0.025367      5.510521
  Mo     -3.190200      1.807053      4.522480
  N      -4.887707      2.419834      6.084209
  C      -4.243529      3.076926      7.203775
  C      -2.951765      2.350206      7.576620
  N      -2.016324      2.060381      6.419916
  C      -1.282919      0.776507      6.685301
  C      -2.256185     -0.402957      6.566577
  C      -1.032736      3.173691      6.202596
  C      -1.755609      4.386573      5.624979
  N      -2.770406      3.833385      4.759039
  H      -1.690896     -1.316222      6.320167
  H      -2.805086     -0.595050      7.502487
  H      -0.505979      0.692102      5.915747
  H      -0.803978      0.811945      7.676228
  H      -2.210851      5.018045      6.404637
  H      -1.049287      5.015446      5.059838
  H      -0.512237      3.397466      7.145883
  H      -0.305142      2.801776      5.469636
  H      -4.882576      3.076808      8.106425
  H      -4.041559      4.135216      6.970947
  H      -3.226455      1.379275      8.004852
  H      -2.376513      2.907160      8.332902
  C      -4.747040      4.699445     -0.914986
  C      -4.445914      3.782115      0.246177
  O      -3.396045      3.876971      0.877824
  C      -5.452668      2.741362      0.610231
  C      -6.736899      2.687237      0.043805
  C      -7.629716      1.693586      0.426651
  C      -7.245673      0.752453      1.376824
  F      -8.131464     -0.199510      1.700418
  C      -5.984282      0.793602      2.000215
  C      -5.600822     -0.192705      3.042931
  O      -6.126923     -1.288845      3.182689
  N      -4.539841      0.210790      3.869107
  C      -4.092587     -0.625994      4.821020
  C      -5.105938      1.790700      1.573895
  C      -7.303062      9.862025     -1.297926
  C      -7.013476      8.540188     -0.622954
  O      -7.407605      7.483153     -1.110731
  C      -6.231780      8.549641      0.650550
  C      -5.625337      9.707578      1.166806
  C      -4.871888      9.641765      2.333645
  C      -4.710054      8.416551      2.978587
  F      -3.982622      8.417862      4.112771
  C      -5.300801      7.234660      2.499976
  C      -5.155586      5.857129      3.084136
  O      -6.001130      4.996817      2.824957
  N      -4.008686      5.661661      3.841825
  C      -3.716041      4.401665      4.066803
  C      -6.074717      7.345248      1.342136
  C     -12.889078     -1.491902      2.345399
  C     -11.836590     -1.385048      3.430128
  O     -11.664428     -2.306521      4.223804
  C     -11.014154     -0.141729      3.500410
  C     -11.212955      0.941520      2.628083
  C     -10.428436      2.084592      2.736653
  C      -9.430154      2.132339      3.707161
  F      -8.705387      3.267460      3.798717
  C      -9.185955      1.070512      4.588447
  C      -8.125024      1.085387      5.657915
  O      -8.376060      0.576126      6.762354
  N      -6.926854      1.624312      5.269726
  C      -6.161812      2.102536      6.237470
  C     -10.010934     -0.049876      4.474488
  H      -5.675667      5.266453     -0.754633
  H      -3.914600      5.399183     -1.043504
  H      -4.886812      4.116621     -1.837993
  H      -7.049270      3.429565     -0.690295
  H      -8.634099      1.631918      0.008896
  H      -4.479834     -1.641642      4.975098
  H      -4.082533      1.825729      1.958752
  H      -7.805564     10.556222     -0.608570
  H      -6.364309     10.342236     -1.613820
  H      -7.933167      9.690228     -2.176563
  H      -5.734355     10.665577      0.658721
  H      -4.399950     10.526966      2.759905
  H      -4.391119      3.624989      3.581534
  H      -6.565134      6.447029      0.968814
  H     -13.382210     -2.466434      2.422476
  H     -12.435360     -1.388376      1.348452
  H     -13.639206     -0.693090      2.445363
  H     -11.987399      0.901428      1.862294
  H     -10.575618      2.946170      2.085192
  H      -6.619156      2.281700      7.232210
  H      -9.865295     -0.885639      5.159462
  N      -1.914427      1.518602      3.487762
87
Coordinates from ORCA-job orca E -6668.830361373303
  N      -3.160119     -0.025343      5.517467
  Mo     -3.201170      1.793717      4.506700
  N      -4.905787      2.407805      6.058589
  C      -4.266066      3.091324      7.167386
  C      -2.971726      2.375564      7.552337
  N      -2.029050      2.077784      6.403670
  C      -1.291847      0.801309      6.689621
  C      -2.261054     -0.383184      6.580350
  C      -1.049877      3.193080      6.175208
  C      -1.777457      4.395268      5.582812
  N      -2.790997      3.827711      4.724407
  H      -1.691218     -1.296868      6.346281
  H      -2.813651     -0.565201      7.516599
  H      -0.512511      0.707701      5.923423
  H      -0.816911      0.853095      7.681283
  H      -2.236461      5.035284      6.353126
  H      -1.074625      5.020330      5.008781
  H      -0.535632      3.429005      7.119234
  H      -0.317695      2.816542      5.449535
  H      -4.904974      3.099308      8.070239
  H      -4.073522      4.147721      6.920505
  H      -3.246636      1.408965      7.989715
  H      -2.403279      2.943374      8.306110
  C      -4.745569      4.683503     -0.896030
  C      -4.437583      3.750975      0.249266
  O      -3.388400      3.844522      0.883248
  C      -5.438330      2.699858      0.602078
  C      -6.715884      2.633278      0.022004
  C      -7.604285      1.632036      0.395654
  C      -7.222350      0.697125      1.352503
  F      -8.104215     -0.261106      1.673746
  C      -5.967448      0.748433      1.986868
  C      -5.585242     -0.235259      3.035050
  O      -6.104520     -1.334989      3.172541
  N      -4.538779      0.181725      3.870737
  C      -4.090468     -0.642752      4.834538
  C      -5.090939      1.751454      1.568946
  C      -7.226532     10.001187     -1.268987
  C      -6.953659      8.662631     -0.620709
  O      -7.348802      7.618848     -1.134978
  C      -6.182831      8.639415      0.659801
  C      -5.576428      9.781778      1.209349
  C      -4.836323      9.684063      2.383015
  C      -4.688251      8.443897      3.002181
  F      -3.975554      8.417839      4.146020
  C      -5.278433      7.277023      2.489148
  C      -5.148169      5.885746      3.042765
  O      -5.995197      5.035622      2.753248
  N      -4.011441      5.670460      3.811290
  C      -3.736514      4.406559      4.038314
  C      -6.037696      7.418858      1.324981
  C     -12.939453     -1.572286      2.441944
  C     -11.877087     -1.442412      3.513562
  O     -11.709896     -2.335281      4.340188
  C     -11.046386     -0.202188      3.537929
  C     -11.249893      0.858910      2.637247
  C     -10.457518      1.998234      2.705022
  C      -9.444110      2.065322      3.657605
  F      -8.701019      3.192141      3.697057
  C      -9.200122      1.032900      4.571492
  C      -8.140513      1.075970      5.641712
  O      -8.392467      0.594179      6.759690
  N      -6.943925      1.606843      5.245569
  C      -6.183581      2.106600      6.208318
  C     -10.035261     -0.085668      4.500452
  H      -5.675678      5.244678     -0.721442
  H      -3.916597      5.388816     -1.016861
  H      -4.887345      4.114943     -1.827708
  H      -7.026490      3.370938     -0.717640
  H      -8.603744      1.560782     -0.032598
  H      -4.472482     -1.658572      4.998565
  H      -4.070110      1.792649      1.959817
  H      -7.735274     10.681474     -0.570209
  H      -6.280023     10.482087     -1.560182
  H      -7.845489      9.853899     -2.160007
  H      -5.674776     10.752384      0.723155
  H      -4.364541     10.556568      2.835249
  H      -4.424588      3.644145      3.555129
  H      -6.526701      6.531821      0.924812
  H     -13.448004     -2.535093      2.558926
  H     -12.489003     -1.514975      1.439523
  H     -13.675376     -0.757490      2.514765
  H     -12.031724      0.802752      1.879813
  H     -10.605318      2.842919      2.030864
  H      -6.649098      2.323015      7.191311
  H      -9.887242     -0.897064      5.213753
  N      -1.922534      1.501534      3.476667
87
Coordinates from ORCA-job orca E -6668.829899855853
  N      -3.128863     -0.029296      5.544084
  Mo     -3.206555      1.764946      4.489173
  N      -4.923068      2.394689      6.024407
  C      -4.288628      3.114898      7.116092
  C      -2.988287      2.420880      7.517246
  N      -2.038180      2.112750      6.378653
  C      -1.277042      0.857538      6.700818
  C      -2.222306     -0.349493      6.612732
  C      -1.075041      3.237946      6.130705
  C      -1.817710      4.413356      5.506939
  N      -2.824413      3.813275      4.659359
  H      -1.633245     -1.255303      6.393919
  H      -2.769843     -0.528049      7.552088
  H      -0.492516      0.760898      5.941036
  H      -0.808289      0.942229      7.694289
  H      -2.285677      5.067713      6.258804
  H      -1.121707      5.032829      4.918631
  H      -0.569713      3.501125      7.072974
  H      -0.334323      2.856314      5.416955
  H      -4.926084      3.135610      8.020296
  H      -4.109873      4.169460      6.847410
  H      -3.254161      1.458528      7.968915
  H      -2.429166      3.008567      8.263596
  C      -4.869662      4.619081     -0.852367
  C      -4.529225      3.674978      0.273820
  O      -3.480235      3.789926      0.903528
  C      -5.498183      2.589879      0.618950
  C      -6.768280      2.469335      0.021426
  C      -7.626776      1.434125      0.389525
  C      -7.220461      0.521775      1.360155
  F      -8.074812     -0.470117      1.678641
  C      -5.969521      0.628468      2.011238
  C      -5.556100     -0.329701      3.075653
  O      -6.047154     -1.441417      3.233430
  N      -4.519018      0.124917      3.899727
  C      -4.053887     -0.674520      4.881485
  C      -5.123148      1.660751      1.594684
  C      -7.112405     10.242342     -1.206472
  C      -6.878714      8.871802     -0.593306
  O      -7.318069      7.851106     -1.124443
  C      -6.105941      8.791804      0.685192
  C      -5.468745      9.905188      1.263721
  C      -4.732006      9.753258      2.434735
  C      -4.618010      8.488572      3.022511
  F      -3.907511      8.414486      4.166020
  C      -5.237558      7.347848      2.478926
  C      -5.140799      5.932238      2.995129
  O      -6.001299      5.104739      2.671257
  N      -4.015128      5.674289      3.766421
  C      -3.778357      4.398475      3.988404
  C      -5.991870      7.544977      1.317985
  C     -12.958127     -1.649870      2.476985
  C     -11.926439     -1.486461      3.567603
  O     -11.795345     -2.351370      4.439408
  C     -11.067423     -0.255819      3.545671
  C     -11.233292      0.776975      2.597750
  C     -10.422845      1.913765      2.625560
  C      -9.424111      2.001056      3.587364
  F      -8.657261      3.126550      3.578475
  C      -9.216945      0.996403      4.549889
  C      -8.182952      1.070061      5.625319
  O      -8.473568      0.637736      6.757634
  N      -6.966976      1.586736      5.220911
  C      -6.209895      2.114040      6.174094
  C     -10.073900     -0.115353      4.515562
  H      -5.811916      5.159050     -0.655033
  H      -4.055804      5.346361     -0.970160
  H      -5.010157      4.062769     -1.794099
  H      -7.098105      3.190321     -0.726958
  H      -8.618703      1.317965     -0.052588
  H      -4.421395     -1.691592      5.069437
  H      -4.102430      1.744606      1.994944
  H      -7.597758     10.922343     -0.486531
  H      -6.150423     10.699862     -1.490056
  H      -7.740140     10.140744     -2.098064
  H      -5.541129     10.894831      0.803343
  H      -4.236985     10.602423      2.910035
  H      -4.484048      3.651695      3.519083
  H      -6.502387      6.679592      0.893199
  H     -13.492034     -2.599528      2.630210
  H     -12.469938     -1.652925      1.485289
  H     -13.680588     -0.815274      2.486212
  H     -11.999563      0.703600      1.830159
  H     -10.542533      2.739586      1.912859
  H      -6.685474      2.372897      7.147538
  H      -9.955085     -0.901120      5.265254
  N      -1.922240      1.469832      3.462056
87
Coordinates from ORCA-job orca E -6668.827615024653
  N      -3.064583     -0.038033      5.603874
  Mo     -3.213314      1.723295      4.492055
  N      -4.906899      2.361577      6.029397
  C      -4.266648      3.135759      7.087339
  C      -2.945003      2.486887      7.488447
  N      -2.010190      2.163172      6.344248
  C      -1.212004      0.938046      6.699581
  C      -2.127062     -0.301305      6.669063
  C      -1.079239      3.306436      6.040693
  C      -1.863594      4.444129      5.393812
  N      -2.875919      3.791527      4.583231
  H      -1.521852     -1.200634      6.473388
  H      -2.653810     -0.458597      7.624788
  H      -0.437266      0.837574      5.930908
  H      -0.728317      1.074762      7.685201
  H      -2.330267      5.113344      6.131303
  H      -1.194071      5.062695      4.771633
  H      -0.563122      3.615170      6.967013
  H      -0.340875      2.920493      5.328816
  H      -4.883994      3.170647      8.005539
  H      -4.119418      4.186724      6.777332
  H      -3.179183      1.533458      7.976065
  H      -2.389717      3.114525      8.207645
  C      -5.090701      4.515359     -0.727473
  C      -4.704094      3.558078      0.374764
  O      -3.654570      3.683493      0.978341
  C      -5.623244      2.443647      0.728125
  C      -6.876904      2.273031      0.129011
  C      -7.689226      1.207885      0.499387
  C      -7.244738      0.316538      1.476048
  F      -8.051360     -0.705235      1.796927
  C      -6.000588      0.474853      2.128394
  C      -5.530784     -0.451965      3.202883
  O      -5.982449     -1.574202      3.389284
  N      -4.495002      0.032739      3.988277
  C      -3.987634     -0.721559      4.982790
  C      -5.204116      1.533863      1.705460
  C      -7.080637     10.395001     -1.155083
  C      -6.860919      9.007462     -0.570957
  O      -7.346244      8.006898     -1.102211
  C      -6.060398      8.889492      0.689950
  C      -5.384316      9.981422      1.271018
  C      -4.631655      9.796166      2.428467
  C      -4.542082      8.519671      3.003203
  F      -3.819127      8.416626      4.137570
  C      -5.200524      7.398595      2.457604
  C      -5.145428      5.972383      2.964818
  O      -6.040938      5.176358      2.647348
  N      -4.017451      5.661572      3.714165
  C      -3.851351      4.370354      3.929859
  C      -5.966199      7.629360      1.307309
  C     -12.939470     -1.536944      2.246541
  C     -11.948096     -1.403522      3.388572
  O     -11.854598     -2.269310      4.239998
  C     -11.059059     -0.215430      3.433182
  C     -11.189698      0.818685      2.516871
  C     -10.358081      1.923736      2.602845
  C      -9.362323      1.959813      3.599428
  F      -8.566985      3.054739      3.633915
  C      -9.189194      0.942738      4.541757
  C      -8.174856      0.993758      5.639134
  O      -8.487761      0.570281      6.737331
  N      -6.948086      1.507960      5.254664
  C      -6.196473      2.056929      6.199964
  C     -10.074553     -0.120749      4.441453
  H      -6.037782      5.022994     -0.500166
  H      -4.305785      5.265209     -0.853873
  H      -5.234718      3.977928     -1.671546
  H      -7.232426      2.976802     -0.625428
  H      -8.662328      1.051497      0.050050
  H      -4.320890     -1.735195      5.210493
  H      -4.185966      1.656712      2.100215
  H      -7.532284     11.073579     -0.410421
  H      -6.117230     10.837800     -1.457296
  H      -7.735612     10.320821     -2.031341
  H      -5.439497     10.981033      0.823731
  H      -4.107237     10.628955      2.905371
  H      -4.582720      3.635826      3.499882
  H      -6.505612      6.780249      0.879631
  H     -13.485774     -2.468350      2.352775
  H     -12.436747     -1.532294      1.278780
  H     -13.634065     -0.703619      2.242064
  H     -11.948440      0.778910      1.722691
  H     -10.452877      2.752597      1.914148
  H      -6.679514      2.334364      7.168389
  H      -9.980133     -0.909108      5.171218
  N      -1.939581      1.423566      3.451782
87
Coordinates from ORCA-job orca E -6668.823941083559
  N      -3.095884     -0.047455      5.604509
  Mo     -3.239394      1.716563      4.490322
  N      -4.909424      2.365314      6.041364
  C      -4.259530      3.125064      7.097892
  C      -2.940000      2.468532      7.485713
  N      -2.020459      2.139530      6.330561
  C      -1.234987      0.907805      6.674456
  C      -2.157023     -0.321409      6.663663
  C      -1.083683      3.273447      6.012540
  C      -1.861207      4.419153      5.372572
  N      -2.890340      3.781215      4.574325
  H      -1.564651     -1.226357      6.465696
  H      -2.675341     -0.469541      7.625765
  H      -0.470172      0.802423      5.895599
  H      -0.741075      1.040315      7.652915
  H      -2.313049      5.091844      6.115867
  H      -1.192053      5.030582      4.743481
  H      -0.554603      3.578282      6.929419
  H      -0.358336      2.876962      5.293016
  H      -4.872466      3.162839      8.018586
  H      -4.104501      4.174157      6.786336
  H      -3.175347      1.515698      7.974544
  H      -2.374066      3.090616      8.198604
  C      -4.999914      4.494648     -0.754733
  C      -4.604684      3.550208      0.358514
  O      -3.487155      3.666175      0.929154
  C      -5.564758      2.458835      0.751278
  C      -6.813670      2.322886      0.179084
  C      -7.649141      1.284761      0.564929
  C      -7.236939      0.385090      1.534501
  F      -8.056868     -0.607073      1.866816
  C      -6.013190      0.506866      2.166896
  C      -5.584857     -0.431926      3.228798
  O      -6.071955     -1.539806      3.416686
  N      -4.534180      0.033971      4.006747
  C      -4.029142     -0.722121      4.988957
  C      -5.189322      1.540813      1.729302
  C      -7.172584     10.283386     -1.117477
  C      -6.916257      8.923424     -0.535482
  O      -7.361725      7.933671     -1.075327
  C      -6.105651      8.826352      0.712776
  C      -5.456181      9.922582      1.288325
  C      -4.691684      9.760450      2.432944
  C      -4.564953      8.502692      3.002508
  F      -3.836521      8.418487      4.127756
  C      -5.200278      7.378605      2.466092
  C      -5.124963      5.971643      2.978398
  O      -6.012804      5.172667      2.673912
  N      -3.991603      5.666968      3.718085
  C      -3.865377      4.369212      3.923299
  C      -5.975571      7.585379      1.324385
  C     -12.869066     -1.532303      2.244825
  C     -11.866763     -1.373622      3.370431
  O     -11.731604     -2.238485      4.220041
  C     -11.025503     -0.152965      3.400790
  C     -11.204094      0.884947      2.482205
  C     -10.412023      2.011662      2.560913
  C      -9.409212      2.074019      3.545897
  F      -8.661212      3.171483      3.589179
  C      -9.187024      1.049169      4.483908
  C      -8.145839      1.076436      5.599200
  O      -8.432986      0.605649      6.748500
  N      -6.941281      1.563446      5.248338
  C      -6.197459      2.072384      6.209249
  C     -10.033903     -0.037324      4.394441
  H      -5.927401      5.021650     -0.498231
  H      -4.194537      5.228121     -0.919483
  H      -5.189422      3.943002     -1.693834
  H      -7.141395      3.032975     -0.574248
  H      -8.619833      1.158366      0.131564
  H      -4.376594     -1.733526      5.217863
  H      -4.180327      1.634138      2.108328
  H      -7.637133     10.937590     -0.381596
  H      -6.229469     10.749816     -1.414376
  H      -7.824254     10.189290     -1.990843
  H      -5.541013     10.907961      0.846126
  H      -4.188461     10.597289      2.903905
  H      -4.612078      3.648584      3.499779
  H      -6.496918      6.733532      0.902335
  H     -13.378662     -2.487255      2.362868
  H     -12.362450     -1.504987      1.267069
  H     -13.613727     -0.712294      2.248496
  H     -11.967758      0.820844      1.704846
  H     -10.541829      2.832215      1.883875
  H      -6.676392      2.334291      7.173824
  H      -9.896780     -0.842797      5.132407
  N      -1.981558      1.404772      3.439991
87
Coordinates from ORCA-job orca E -6668.826010829489
  N      -3.116280     -0.040008      5.588668
  Mo     -3.239941      1.722196      4.477859
  N      -4.938054      2.372135      6.004095
  C      -4.309540      3.124541      7.069797
  C      -2.996826      2.460591      7.477969
  N      -2.052918      2.132328      6.338028
  C      -1.276610      0.900524      6.690861
  C      -2.200486     -0.316615      6.656960
  C      -1.108991      3.258500      6.039170
  C      -1.870987      4.406025      5.391068
  N      -2.887609      3.779740      4.574956
  H      -1.608130     -1.222391      6.463482
  H      -2.736035     -0.464160      7.606896
  H      -0.496681      0.791409      5.926202
  H      -0.802906      1.026691      7.672910
  H      -2.335305      5.079528      6.128775
  H      -1.189947      5.014165      4.775920
  H      -0.597075      3.557447      6.964573
  H      -0.370737      2.860132      5.331014
  H      -4.940316      3.161369      7.976439
  H      -4.148198      4.169766      6.767000
  H      -3.246157      1.508018      7.958279
  H      -2.441994      3.075135      8.202688
  C      -4.907956      4.542951     -0.742816
  C      -4.539481      3.586787      0.360221
  O      -3.488392      3.679691      0.954743
  C      -5.509875      2.493048      0.702213
  C      -6.784005      2.364526      0.105242
  C      -7.638042      1.325071      0.464571
  C      -7.233864      0.417039      1.432700
  F      -8.082617     -0.573504      1.748070
  C      -5.995873      0.529249      2.087729
  C      -5.591109     -0.420477      3.154607
  O      -6.099129     -1.535935      3.322061
  N      -4.533739      0.048582      3.963988
  C      -4.045391     -0.718145      4.958619
  C      -5.148039      1.562943      1.674634
  C      -7.123125     10.351256     -1.117547
  C      -6.884567      8.976933     -0.544572
  O      -7.345613      7.985819     -1.092031
  C      -6.074836      8.862801      0.706538
  C      -5.419146      9.952678      1.297723
  C      -4.660697      9.774846      2.449082
  C      -4.545698      8.508391      3.007414
  F      -3.821266      8.406914      4.140151
  C      -5.183697      7.391885      2.452475
  C      -5.113703      5.979876      2.951818
  O      -6.007078      5.192350      2.627790
  N      -3.989797      5.673588      3.706773
  C      -3.850661      4.379685      3.914903
  C      -5.953719      7.612788      1.306817
  C     -12.900594     -1.666972      2.435819
  C     -11.879635     -1.488394      3.536151
  O     -11.741077     -2.370435      4.421266
  C     -11.035671     -0.241161      3.503969
  C     -11.223627      0.804520      2.550643
  C     -10.424649      1.947579      2.573147
  C      -9.422846      2.052541      3.501438
  F      -8.663280      3.165475      3.477515
  C      -9.202346      1.051367      4.457509
  C      -8.149228      1.104463      5.550783
  O      -8.414068      0.673834      6.677523
  N      -6.953849      1.576394      5.192254
  C      -6.216022      2.092951      6.154483
  C     -10.045287     -0.081301      4.450436
  H      -5.842139      5.066688     -0.518987
  H      -4.111252      5.269767     -0.862493
  H      -5.063328      4.009568     -1.686891
  H      -7.115459      3.083419     -0.641476
  H      -8.638078      1.205835      0.016956
  H      -4.404984     -1.740548      5.181576
  H      -4.129021      1.648248      2.071222
  H      -7.583162     11.011106     -0.371098
  H      -6.171341     10.811513     -1.414676
  H      -7.775424     10.268627     -1.993107
  H      -5.496402     10.944827      0.864555
  H      -4.153337     10.606266      2.933042
  H      -4.594921      3.666382      3.476518
  H      -6.477976      6.764878      0.872830
  H     -13.424970     -2.625727      2.587519
  H     -12.400127     -1.666253      1.449218
  H     -13.638631     -0.837795      2.433056
  H     -11.992522      0.721400      1.796880
  H     -10.560792      2.776637      1.861833
  H      -6.695782      2.363531      7.110841
  H      -9.906560     -0.869141      5.205553
  N      -1.964254      1.413706      3.450121
87
Coordinates from ORCA-job orca E -6668.825205210941
  N      -3.074749     -0.033538      5.601639
  Mo     -3.228113      1.719796      4.480018
  N      -4.926538      2.363167      6.006148
  C      -4.302744      3.133515      7.063851
  C      -2.978061      2.490777      7.473054
  N      -2.035619      2.164778      6.331741
  C      -1.236450      0.945857      6.690920
  C      -2.147341     -0.286615      6.668702
  C      -1.108873      3.302423      6.019776
  C      -1.892598      4.434481      5.366863
  N      -2.905670      3.785973      4.560282
  H      -1.540913     -1.186863      6.480518
  H      -2.678222     -0.434594      7.621569
  H      -0.458132      0.842136      5.924838
  H      -0.757673      1.087396      7.670162
  H      -2.362372      5.108004      6.102204
  H      -1.223295      5.048827      4.743878
  H      -0.594592      3.618410      6.940812
  H      -0.367847      2.909336      5.311745
  H      -4.929645      3.170240      7.972775
  H      -4.156013      4.177781      6.750845
  H      -3.210807      1.539412      7.963869
  H      -2.427648      3.120535      8.189244
  C      -4.999795      4.520911     -0.709033
  C      -4.617339      3.551712      0.383257
  O      -3.550402      3.646834      0.993558
  C      -5.565323      2.447335      0.713510
  C      -6.847826      2.291082      0.100853
  C      -7.676564      1.230639      0.452229
  C      -7.248135      0.329607      1.430195
  F      -8.087552     -0.683134      1.737704
  C      -5.990930      0.472702      2.099551
  C      -5.547672     -0.462237      3.176480
  O      -6.006313     -1.572351      3.362375
  N      -4.501141      0.020372      3.978959
  C      -3.994305     -0.727279      4.981172
  C      -5.168371      1.526855      1.689407
  C      -7.043016     10.482925     -1.140049
  C      -6.850991      9.083516     -0.571200
  O      -7.355411      8.089576     -1.122064
  C      -6.041648      8.935189      0.685757
  C      -5.348927     10.011798      1.285378
  C      -4.595809      9.803782      2.443069
  C      -4.522022      8.519070      2.998429
  F      -3.798692      8.388121      4.135601
  C      -5.195323      7.414529      2.433586
  C      -5.160720      5.989482      2.931444
  O      -6.077319      5.215696      2.597982
  N      -4.033826      5.664069      3.684342
  C      -3.877449      4.373059      3.900855
  C      -5.960206      7.665778      1.283349
  C     -12.950894     -1.649097      2.347542
  C     -11.957786     -1.490882      3.478082
  O     -11.872453     -2.328467      4.322938
  C     -11.074637     -0.278223      3.494769
  C     -11.199460      0.770798      2.551637
  C     -10.361666      1.891200      2.616978
  C      -9.377477      1.951687      3.596954
  F      -8.576404      3.063505      3.611736
  C      -9.217006      0.940744      4.549084
  C      -8.200354      1.004320      5.647855
  O      -8.520163      0.569465      6.783531
  N      -6.960955      1.517160      5.227658
  C      -6.204701      2.069321      6.167755
  C     -10.097200     -0.165658      4.494738
  H      -5.951775      5.040623     -0.470829
  H      -4.197439      5.257212     -0.817640
  H      -5.153440      3.993900     -1.671630
  H      -7.197220      3.002350     -0.651627
  H      -8.672438      1.085943     -0.009256
  H      -4.329604     -1.746955      5.215697
  H      -4.140126      1.636570      2.091429
  H      -7.483290     11.165715     -0.383302
  H      -6.067357     10.913529     -1.440615
  H      -7.702347     10.427769     -2.017095
  H      -5.395110     11.017401      0.853509
  H      -4.060501     10.624071      2.934904
  H      -4.614399      3.652303      3.473557
  H      -6.511144      6.829061      0.841743
  H     -13.497498     -2.593858      2.472783
  H     -12.431776     -1.650789      1.380814
  H     -13.663288     -0.817901      2.330006
  H     -11.954989      0.721267      1.762454
  H     -10.453114      2.734539      1.904003
  H      -6.679502      2.342599      7.134226
  H     -10.010094     -0.950978      5.235584
  N      -1.950923      1.421379      3.451330
87
Coordinates from ORCA-job orca E -6668.824902180056
  N      -3.054249     -0.041424      5.610728
  Mo     -3.227120      1.711398      4.484144
  N      -4.912608      2.351155      6.020530
  C      -4.280315      3.133744      7.072865
  C      -2.948636      2.502131      7.472851
  N      -2.018679      2.175062      6.322602
  C      -1.206965      0.959762      6.678541
  C      -2.112937     -0.283599      6.674081
  C      -1.102044      3.320030      5.992444
  C      -1.900298      4.443575      5.340596
  N      -2.919705      3.783537      4.548310
  H      -1.502542     -1.183538      6.484832
  H      -2.634532     -0.429860      7.636198
  H      -0.438271      0.856232      5.903013
  H      -0.715331      1.110890      7.655807
  H      -2.365523      5.117350      6.077437
  H      -1.241275      5.060274      4.706372
  H      -0.578638      3.645996      6.907076
  H      -0.367675      2.928056      5.277305
  H      -4.899796      3.172429      7.989525
  H      -4.141764      4.180285      6.750912
  H      -3.170972      1.552196      7.973312
  H      -2.393833      3.142070      8.180377
  C      -5.067199      4.482403     -0.713581
  C      -4.660728      3.519350      0.373484
  O      -3.560560      3.633742      0.948113
  C      -5.583074      2.411435      0.749597
  C      -6.834692      2.251821      0.169996
  C      -7.641049      1.190544      0.549010
  C      -7.207825      0.293022      1.523607
  F      -8.020945     -0.721421      1.856696
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  C      -5.524711     -0.491611      3.231697
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  N      -4.486451     -0.002018      4.011095
  C      -3.970219     -0.739614      5.003588
  C      -5.173390      1.495450      1.726425
  C      -7.062776     10.454678     -1.128353
  C      -6.862417      9.060559     -0.557756
  O      -7.349647      8.071703     -1.107886
  C      -6.061154      8.917435      0.696064
  C      -5.380737      9.995357      1.291664
  C      -4.631979      9.792719      2.444387
  C      -4.551418      8.511556      2.999953
  F      -3.832982      8.387221      4.131964
  C      -5.215284      7.404980      2.440533
  C      -5.175013      5.982651      2.940364
  O      -6.085061      5.201756      2.621795
  N      -4.043203      5.659522      3.683317
  C      -3.899554      4.364553      3.895385
  C      -5.975094      7.651177      1.293639
  C     -12.955958     -1.517337      2.233254
  C     -11.960705     -1.398135      3.376595
  O     -11.867905     -2.304894      4.260341
  C     -11.076127     -0.206802      3.421630
  C     -11.198695      0.825593      2.506906
  C     -10.364698      1.921013      2.598763
  C      -9.371318      1.945172      3.612784
  F      -8.569848      3.036312      3.658955
  C      -9.209352      0.927411      4.553053
  C      -8.198989      0.978519      5.648762
  O      -8.522305      0.546378      6.739593
  N      -6.956044      1.496895      5.248449
  C      -6.195462      2.045351      6.188461
  C     -10.092304     -0.131292      4.449004
  H      -6.006072      4.998098     -0.449339
  H      -4.269373      5.232609     -0.861907
  H      -5.244402      3.941282     -1.657500
  H      -7.185712      2.959554     -0.582428
  H      -8.609268      1.044111      0.112087
  H      -4.295071     -1.750316      5.242803
  H      -4.156354      1.610067      2.104214
  H      -7.510833     11.128001     -0.378580
  H      -6.092243     10.891152     -1.421746
  H      -7.714068     10.398718     -2.005781
  H      -5.431201     10.998537      0.858911
  H      -4.104754     10.613883      2.932720
  H      -4.640622      3.644017      3.476337
  H      -6.516365      6.813404      0.852715
  H     -13.505143     -2.453844      2.351761
  H     -12.437912     -1.514983      1.255523
  H     -13.662175     -0.669127      2.224785
  H     -11.954384      0.789654      1.711475
  H     -10.452238      2.749209      1.913150
  H      -6.669336      2.314346      7.157438
  H     -10.005183     -0.923466      5.180411
  N      -1.954962      1.415727      3.443295
87
Coordinates from ORCA-job orca E -6668.827057300617
  N      -3.088651     -0.045790      5.599068
  Mo     -3.240579      1.710876      4.476618
  N      -4.932756      2.355268      6.001669
  C      -4.305095      3.125527      7.063044
  C      -2.982211      2.481684      7.469959
  N      -2.044984      2.153008      6.324801
  C      -1.248360      0.932967      6.681512
  C      -2.159301     -0.299777      6.667215
  C      -1.117757      3.289557      6.003501
  C      -1.899907      4.420816      5.352040
  N      -2.919663      3.776117      4.551061
  H      -1.556484     -1.202576      6.479368
  H      -2.688485     -0.442939      7.625208
  H      -0.473727      0.825695      5.911284
  H      -0.764710      1.078239      7.662087
  H      -2.364083      5.095130      6.087774
  H      -1.231293      5.032657      4.725173
  H      -0.598812      3.607882      6.921448
  H      -0.381303      2.893420      5.292488
  H      -4.933052      3.164157      7.973918
  H      -4.155196      4.172100      6.747800
  H      -3.216911      1.531469      7.963948
  H      -2.427983      3.112559      8.184983
  C      -4.979288      4.505410     -0.721109
  C      -4.584790      3.546335      0.365383
  O      -3.527751      3.653159      0.929509
  C      -5.527770      2.440270      0.731092
  C      -6.777891      2.298667      0.150041
  C      -7.611850      1.247408      0.518545
  C      -7.196267      0.345757      1.484826
  F      -8.020292     -0.653682      1.809010
  C      -5.969965      0.472439      2.126119
  C      -5.553752     -0.469830      3.193115
  O      -6.063616     -1.594309      3.370493
  N      -4.508222      0.012405      3.988352
  C      -4.008596     -0.738919      4.981956
  C      -5.146488      1.514955      1.702019
  C      -7.084040     10.399944     -1.097480
  C      -6.857917      9.020478     -0.530149
  O      -7.311535      8.040979     -1.082372
  C      -6.063960      8.890623      0.718886
  C      -5.413860      9.973731      1.315711
  C      -4.668232      9.785967      2.464798
  C      -4.561171      8.514958      3.015455
  F      -3.846969      8.404930      4.145682
  C      -5.195184      7.403335      2.455158
  C      -5.129390      5.988239      2.949765
  O      -6.016277      5.201800      2.631843
  N      -4.008197      5.673519      3.695367
  C      -3.889253      4.374713      3.895567
  C      -5.952740      7.634480      1.311034
  C     -12.928104     -1.600188      2.393718
  C     -11.909036     -1.423164      3.490982
  O     -11.787904     -2.264259      4.377010
  C     -11.051942     -0.209951      3.465239
  C     -11.229959      0.806796      2.517700
  C     -10.429406      1.934058      2.530488
  C      -9.416953      2.021155      3.480626
  F      -8.653655      3.119855      3.447543
  C      -9.198543      1.016787      4.456428
  C      -8.149423      1.068334      5.552760
  O      -8.423956      0.636129      6.692478
  N      -6.950060      1.538508      5.188041
  C      -6.216123      2.059772      6.150881
  C     -10.054961     -0.067671      4.426889
  H      -5.905106      5.019746     -0.469240
  H      -4.190837      5.246776     -0.865898
  H      -5.152765      3.968187     -1.653557
  H      -7.116623      3.012868     -0.596151
  H      -8.590393      1.116704      0.080306
  H      -4.347742     -1.758229      5.214595
  H      -4.129356      1.612204      2.084031
  H      -7.546592     11.053686     -0.355528
  H      -6.132758     10.858999     -1.382825
  H      -7.725009     10.327596     -1.975938
  H      -5.484199     10.970342      0.887004
  H      -4.163496     10.612310      2.953218
  H      -4.641312      3.669825      3.464420
  H      -6.472507      6.791473      0.869043
  H     -13.463861     -2.533825      2.545625
  H     -12.430986     -1.618029      1.422499
  H     -13.644594     -0.773462      2.375449
  H     -12.002347      0.726791      1.763009
  H     -10.557689      2.741408      1.824420
  H      -6.702668      2.325730      7.109777
  H      -9.925236     -0.850458      5.188746
  N      -1.962810      1.409883      3.445079
87
Coordinates from ORCA-job orca E -6668.826116490674
  N      -3.087733     -0.040049      5.611357
  Mo     -3.243873      1.708613      4.476431
  N      -4.942564      2.362347      5.992980
  C      -4.322494      3.135299      7.048424
  C      -2.998808      2.496106      7.464341
  N      -2.056829      2.162916      6.326258
  C      -1.257726      0.948197      6.693594
  C      -2.163289     -0.284551      6.682929
  C      -1.131274      3.297663      6.004360
  C      -1.914028      4.424915      5.343162
  N      -2.930812      3.774690      4.541767
  H      -1.556482     -1.182896      6.504738
  H      -2.694076     -0.425598      7.634453
  H      -0.479838      0.841096      5.928052
  H      -0.778748      1.097785      7.671439
  H      -2.381578      5.103754      6.074228
  H      -1.244736      5.034596      4.716178
  H      -0.616227      3.622007      6.920827
  H      -0.391423      2.898275      5.299920
  H      -4.952866      3.177619      7.954111
  H      -4.173528      4.178109      6.728915
  H      -3.230025      1.547879      7.961431
  H      -2.449567      3.130100      8.175016
  C      -4.980458      4.507114     -0.695545
  C      -4.582960      3.528092      0.390556
  O      -3.476002      3.617458      1.000074
  C      -5.545861      2.426193      0.716918
  C      -6.828815      2.277405      0.097728
  C      -7.664766      1.222448      0.439541
  C      -7.240253      0.324518      1.416370
  F      -8.074986     -0.675427      1.717157
  C      -5.988050      0.458109      2.091183
  C      -5.552547     -0.477172      3.170307
  O      -6.026371     -1.596923      3.344605
  N      -4.508962      0.003499      3.981109
  C      -4.006694     -0.742513      4.989740
  C      -5.159969      1.504339      1.689916
  C      -7.033330     10.505628     -1.102709
  C      -6.835915      9.110840     -0.550949
  O      -7.330778      8.137116     -1.117416
  C      -6.030017      8.950646      0.704436
  C      -5.347227     10.019290      1.318697
  C      -4.596576      9.805814      2.475708
  C      -4.516980      8.523903      3.016225
  F      -3.797349      8.387830      4.154923
  C      -5.181223      7.425934      2.437503
  C      -5.142515      6.002355      2.923971
  O      -6.054986      5.235388      2.588250
  N      -4.022611      5.669014      3.673754
  C      -3.897146      4.373578      3.880682
  C      -5.942567      7.682972      1.286142
  C     -12.946358     -1.689658      2.436937
  C     -11.930473     -1.506823      3.551700
  O     -11.815032     -2.339289      4.423806
  C     -11.061545     -0.281161      3.516350
  C     -11.220796      0.749359      2.544209
  C     -10.394844      1.881150      2.561540
  C      -9.396602      1.983293      3.502435
  F      -8.619279      3.083910      3.472020
  C      -9.202318      0.996898      4.473519
  C      -8.154841      1.062268      5.570915
  O      -8.423905      0.647306      6.702681
  N      -6.953514      1.535181      5.190491
  C      -6.219762      2.073777      6.143819
  C     -10.072851     -0.119578      4.468006
  H      -5.932183      5.020053     -0.437606
  H      -4.176839      5.241087     -0.800931
  H      -5.146540      3.993814     -1.672569
  H      -7.170401      2.988882     -0.654344
  H      -8.660460      1.082814     -0.030218
  H      -4.342340     -1.768240      5.228220
  H      -4.132786      1.605754      2.096724
  H      -7.478223     11.170775     -0.343217
  H      -6.064820     10.944436     -1.392323
  H      -7.689965     10.454371     -1.984110
  H      -5.398338     11.023302      0.898955
  H      -4.068727     10.620888      2.977278
  H      -4.648498      3.670173      3.451842
  H      -6.485239      6.851135      0.832025
  H     -13.481539     -2.642730      2.599669
  H     -12.444368     -1.712598      1.442867
  H     -13.670367     -0.844876      2.415626
  H     -11.992433      0.670193      1.778494
  H     -10.511861      2.698554      1.836207
  H      -6.702573      2.345442      7.103539
  H      -9.958417     -0.891282      5.230510
  N      -1.962002      1.407590      3.454599
87
Coordinates from ORCA-job orca E -6668.823980238400
  N      -3.053503     -0.038605      5.626602
  Mo     -3.243486      1.698662      4.474531
  N      -4.925115      2.350791      6.003033
  C      -4.299003      3.145701      7.042559
  C      -2.962313      2.527989      7.448117
  N      -2.033462      2.191232      6.301068
  C      -1.214486      0.988473      6.671885
  C      -2.109613     -0.258506      6.689818
  C      -1.125391      3.334344      5.948929
  C      -1.931097      4.445952      5.285805
  N      -2.954041      3.772798      4.509057
  H      -1.494589     -1.154237      6.513919
  H      -2.627079     -0.393094      7.652620
  H      -0.447331      0.880799      5.896106
  H      -0.722177      1.156871      7.641858
  H      -2.394183      5.128965      6.016137
  H      -1.278370      5.057217      4.639912
  H      -0.599110      3.677637      6.853815
  H      -0.392352      2.934393      5.238069
  H      -4.917114      3.191262      7.957014
  H      -4.166756      4.186513      6.707481
  H      -3.175444      1.583588      7.961266
  H      -2.410464      3.179245      8.143414
  C      -5.047240      4.483748     -0.649838
  C      -4.652450      3.496433      0.419364
  O      -3.593455      3.584262      0.995811
  C      -5.582579      2.383912      0.767659
  C      -6.850697      2.220297      0.167851
  C      -7.668715      1.150713      0.530761
  C      -7.242106      0.249717      1.507532
  F      -8.073011     -0.764662      1.827937
  C      -5.991813      0.399730      2.163160
  C      -5.535624     -0.525356      3.238401
  O      -5.965067     -1.622317      3.444450
  N      -4.495163     -0.032656      4.021667
  C      -3.969887     -0.754693      5.027379
  C      -5.183169      1.460867      1.740131
  C      -6.991296     10.578182     -1.123353
  C      -6.822065      9.171274     -0.576364
  O      -7.339690      8.195895     -1.152135
  C      -6.019540      8.989989      0.684273
  C      -5.315312     10.047534      1.308152
  C      -4.570713      9.813125      2.468934
  C      -4.518728      8.521103      3.003949
  F      -3.805409      8.363673      4.145505
  C      -5.205787      7.434953      2.415913
  C      -5.197682      6.005015      2.897098
  O      -6.136982      5.250406      2.555201
  N      -4.067006      5.653010      3.640406
  C      -3.935305      4.358316      3.856527
  C      -5.959350      7.712259      1.261469
  C     -12.967674     -1.618595      2.263944
  C     -11.978307     -1.480526      3.409439
  O     -11.901381     -2.364501      4.272623
  C     -11.085873     -0.273674      3.452717
  C     -11.191926      0.784922      2.519753
  C     -10.337584      1.891392      2.616220
  C      -9.356682      1.924299      3.616702
  F      -8.541511      3.016616      3.664436
  C      -9.214526      0.906986      4.556325
  C      -8.203622      0.960646      5.662846
  O      -8.536768      0.510479      6.813496
  N      -6.957370      1.481578      5.241877
  C      -6.200876      2.045300      6.174822
  C     -10.110532     -0.185936      4.473643
  H      -5.980056      4.994945     -0.385134
  H      -4.258859      5.224537     -0.772068
  H      -5.217486      3.973137     -1.602876
  H      -7.198220      2.931665     -0.583247
  H      -8.651011      1.000642      0.077430
  H      -4.286085     -1.770985      5.281978
  H      -4.164625      1.574168      2.127685
  H      -7.428081     11.251634     -0.359098
  H      -6.007591     11.001113     -1.410573
  H      -7.648039     10.545748     -2.006601
  H      -5.345274     11.058085      0.892510
  H      -4.027163     10.618118      2.977762
  H      -4.687143      3.648309      3.447664
  H      -6.516595      6.890361      0.799726
  H     -13.521629     -2.560855      2.382400
  H     -12.447116     -1.620240      1.292840
  H     -13.671662     -0.776027      2.247715
  H     -11.944383      0.752608      1.718940
  H     -10.414663      2.739230      1.915424
  H      -6.672428      2.319326      7.142885
  H     -10.035519     -0.982333      5.209410
  N      -1.974901      1.397600      3.438985
87
Coordinates from ORCA-job orca E -6668.827733822133
  N      -3.056026     -0.044392      5.621016
  Mo     -3.238918      1.699163      4.479121
  N      -4.921746      2.348971      6.009768
  C      -4.292187      3.140583      7.058059
  C      -2.958256      2.516190      7.459710
  N      -2.030889      2.180327      6.308110
  C      -1.215359      0.972999      6.672009
  C      -2.114539     -0.271317      6.684169
  C      -1.120472      3.322364      5.957042
  C      -1.921583      4.435242      5.297474
  N      -2.947292      3.771524      4.519107
  H      -1.502683     -1.172326      6.502711
  H      -2.634401     -0.406342      7.650271
  H      -0.449051      0.862292      5.893916
  H      -0.721064      1.137339      7.644489
  H      -2.382781      5.116399      6.029495
  H      -1.266570      5.044845      4.653570
  H      -0.593349      3.661011      6.863619
  H      -0.388714      2.922455      5.242401
  H      -4.913012      3.185087      7.974798
  H      -4.156421      4.184513      6.727434
  H      -3.177334      1.570913      7.971237
  H      -2.402057      3.164734      8.159471
  C      -5.093177      4.465860     -0.694845
  C      -4.648243      3.506014      0.376941
  O      -3.560115      3.623081      0.915133
  C      -5.565186      2.386193      0.766401
  C      -6.817733      2.219047      0.206063
  C      -7.621862      1.149498      0.591607
  C      -7.181375      0.254991      1.560824
  F      -7.989885     -0.765621      1.907748
  C      -5.954576      0.407402      2.184053
  C      -5.521983     -0.525256      3.250143
  O      -6.009565     -1.648919      3.441430
  N      -4.481753     -0.021721      4.028145
  C      -3.967043     -0.753976      5.023194
  C      -5.151074      1.468274      1.739308
  C      -7.028637     10.491102     -1.091157
  C      -6.831824      9.099741     -0.532903
  O      -7.308994      8.123114     -1.090414
  C      -6.039103      8.944924      0.714304
  C      -5.370278     10.013171      1.319898
  C      -4.630838      9.801314      2.467690
  C      -4.548601      8.519888      3.008048
  F      -3.840059      8.385823      4.137342
  C      -5.200898      7.423037      2.437711
  C      -5.160139      6.001013      2.922355
  O      -6.067768      5.228643      2.600593
  N      -4.034166      5.666172      3.661958
  C      -3.923431      4.365505      3.869641
  C      -5.951284      7.677946      1.296095
  C     -12.938234     -1.551511      2.270520
  C     -11.946787     -1.406048      3.397387
  O     -11.858431     -2.265211      4.277102
  C     -11.071961     -0.206652      3.415761
  C     -11.209747      0.818924      2.493816
  C     -10.392426      1.920209      2.557089
  C      -9.395530      1.968072      3.548664
  F      -8.603601      3.066471      3.566615
  C      -9.218402      0.950872      4.502029
  C      -8.201232      0.998420      5.596068
  O      -8.519443      0.559111      6.684167
  N      -6.961830      1.499616      5.221839
  C      -6.206158      2.043314      6.169668
  C     -10.086710     -0.112801      4.425431
  H      -6.030899      4.966225     -0.400533
  H      -4.307307      5.224462     -0.858943
  H      -5.290192      3.928743     -1.635069
  H      -7.181233      2.924564     -0.541067
  H      -8.598065      0.998854      0.167361
  H      -4.288408     -1.768175      5.269262
  H      -4.129973      1.586426      2.103199
  H      -7.477672     11.151337     -0.343421
  H      -6.065048     10.932861     -1.374808
  H      -7.670596     10.439733     -1.967160
  H      -5.422301     11.016732      0.898984
  H      -4.112315     10.614559      2.963726
  H      -4.683896      3.664593      3.453813
  H      -6.483473      6.846897      0.845288
  H     -13.487183     -2.478636      2.395593
  H     -12.414699     -1.561020      1.315060
  H     -13.644232     -0.718129      2.244787
  H     -11.965855      0.767093      1.719204
  H     -10.492386      2.746341      1.864588
  H      -6.683725      2.312874      7.131498
  H      -9.989636     -0.906152      5.170120
  N      -1.961596      1.400689      3.439514
87
Coordinates from ORCA-job orca E -6668.828200795684
  N      -3.070430     -0.043677      5.621445
  Mo     -3.240370      1.698683      4.478456
  N      -4.939837      2.350887      5.986969
  C      -4.324262      3.133251      7.041532
  C      -2.995583      2.506243      7.459999
  N      -2.053216      2.172126      6.321945
  C      -1.244384      0.965996      6.696003
  C      -2.141058     -0.273678      6.695039
  C      -1.135714      3.310766      5.986602
  C      -1.927366      4.428380      5.321040
  N      -2.946463      3.768600      4.528650
  H      -1.526631     -1.170744      6.523685
  H      -2.671665     -0.410439      7.650139
  H      -0.466242      0.858821      5.930079
  H      -0.763122      1.127858      7.672931
  H      -2.394823      5.110298      6.048530
  H      -1.263765      5.037725      4.687754
  H      -0.617795      3.647163      6.898701
  H      -0.394971      2.910787      5.283016
  H      -4.955808      3.175568      7.947153
  H      -4.181871      4.175778      6.716449
  H      -3.219516      1.559769      7.964520
  H      -2.449320      3.149746      8.166945
  C      -5.044531      4.480059     -0.661474
  C      -4.647223      3.494578      0.401433
  O      -3.556282      3.591413      0.996120
  C      -5.578315      2.387350      0.730765
  C      -6.833606      2.232888      0.114773
  C      -7.642607      1.176651      0.452092
  C      -7.209995      0.284523      1.427467
  F      -8.019551     -0.716265      1.728777
  C      -5.975339      0.423070      2.099388
  C      -5.530390     -0.509764      3.180019
  O      -6.007183     -1.643030      3.350675
  N      -4.490255     -0.021019      3.992464
  C      -3.983048     -0.756088      5.005648
  C      -5.178282      1.470214      1.701749
  C      -7.007454     10.535702     -1.088080
  C      -6.809821      9.135068     -0.541197
  O      -7.293901      8.168797     -1.108694
  C      -6.015626      8.967838      0.713625
  C      -5.347977     10.035351      1.335001
  C      -4.609737      9.817966      2.493333
  C      -4.527521      8.531944      3.028405
  F      -3.819977      8.392708      4.170325
  C      -5.176268      7.434040      2.441884
  C      -5.131850      6.008272      2.924221
  O      -6.028507      5.240130      2.587757
  N      -4.020137      5.672036      3.670581
  C      -3.912694      4.372872      3.871282
  C      -5.925873      7.694694      1.288705
  C     -12.954955     -1.651715      2.437790
  C     -11.936066     -1.465336      3.550718
  O     -11.818848     -2.301049      4.456026
  C     -11.062629     -0.254580      3.499490
  C     -11.228146      0.746889      2.516037
  C     -10.407797      1.867836      2.503049
  C      -9.395189      1.974989      3.445584
  F      -8.620029      3.070152      3.381260
  C      -9.191906      0.996519      4.447346
  C      -8.139725      1.061936      5.553895
  O      -8.403026      0.654012      6.703350
  N      -6.945345      1.518603      5.175189
  C      -6.220092      2.056546      6.134171
  C     -10.064538     -0.091555      4.454185
  H      -5.981322      4.979663     -0.410771
  H      -4.264368      5.223718     -0.764663
  H      -5.198101      3.975007     -1.616912
  H      -7.181825      2.940301     -0.636878
  H      -8.619294      1.031927     -0.017260
  H      -4.306855     -1.782687      5.248139
  H      -4.155928      1.577641      2.104053
  H      -7.458350     11.196648     -0.328500
  H      -6.042339     10.978778     -1.370017
  H      -7.655185     10.488615     -1.972430
  H      -5.401544     11.044003      0.919159
  H      -4.092458     10.632564      3.001711
  H      -4.672905      3.679983      3.444964
  H      -6.457349      6.862758      0.825824
  H     -13.498966     -2.591808      2.612728
  H     -12.460002     -1.698046      1.444908
  H     -13.661561     -0.799767      2.403631
  H     -12.008256      0.660615      1.754303
  H     -10.527876      2.661514      1.768990
  H      -6.709923      2.327679      7.092687
  H      -9.951260     -0.844376      5.227299
  N      -1.953360      1.402615      3.459773
87
Coordinates from ORCA-job orca E -6668.826074983964
  N      -3.065974     -0.043400      5.623108
  Mo     -3.259755      1.690094      4.461053
  N      -4.953805      2.342100      5.974006
  C      -4.340346      3.141082      7.014864
  C      -3.003543      2.532222      7.432186
  N      -2.065290      2.193876      6.292598
  C      -1.242381      0.996772      6.673987
  C      -2.130936     -0.253179      6.694002
  C      -1.161109      3.338251      5.937524
  C      -1.967380      4.442211      5.264210
  N      -2.988784      3.765499      4.487633
  H      -1.512761     -1.145981      6.527206
  H      -2.653460     -0.383603      7.652442
  H      -0.470525      0.888837      5.902623
  H      -0.756431      1.172484      7.646254
  H      -2.434830      5.127490      5.989513
  H      -1.314337      5.052018      4.618179
  H      -0.640576      3.689361      6.842045
  H      -0.423072      2.936056      5.232636
  H      -4.966650      3.186843      7.923240
  H      -4.208686      4.181239      6.676975
  H      -3.214105      1.589726      7.949178
  H      -2.458939      3.190007      8.125812
  C      -4.982665      4.490816     -0.665730
  C      -4.571070      3.498020      0.393906
  O      -3.471211      3.600337      0.962478
  C      -5.526928      2.369325      0.745724
  C      -6.808055      2.199021      0.144261
  C      -7.653804      1.119576      0.504212
  C      -7.239072      0.220331      1.478110
  F      -8.089990     -0.794436      1.795519
  C      -5.978275      0.374788      2.135877
  C      -5.531522     -0.549229      3.213734
  O      -5.962327     -1.653017      3.420394
  N      -4.496916     -0.049627      4.005859
  C      -3.974587     -0.768321      5.017879
  C      -5.146185      1.441881      1.715547
  C      -6.943604     10.632930     -1.091481
  C      -6.774488      9.224863     -0.565540
  O      -7.268825      8.269210     -1.167535
  C      -5.995632      9.024258      0.702941
  C      -5.314262     10.071969      1.357719
  C      -4.590534      9.823687      2.525475
  C      -4.538050      8.528187      3.036676
  F      -3.847370      8.357866      4.187109
  C      -5.203840      7.450445      2.418247
  C      -5.194872      6.016062      2.877068
  O      -6.123653      5.265528      2.518527
  N      -4.075217      5.657744      3.624682
  C      -3.963894      4.360514      3.831878
  C      -5.935655      7.741696      1.255896
  C     -12.989704     -1.678215      2.420599
  C     -11.979525     -1.502423      3.528461
  O     -11.890096     -2.331872      4.391702
  C     -11.089831     -0.294573      3.508578
  C     -11.211595      0.739811      2.550616
  C     -10.355463      1.858655      2.586169
  C      -9.365042      1.924409      3.543035
  F      -8.557624      2.998945      3.535725
  C      -9.207624      0.935132      4.500152
  C      -8.173743      0.996762      5.586468
  O      -8.471400      0.583893      6.726343
  N      -6.957697      1.482897      5.188319
  C      -6.227568      2.039437      6.132930
  C     -10.106804     -0.163785      4.472718
  H      -5.917837      4.998537     -0.370853
  H      -4.184210      5.243895     -0.796932
  H      -5.171716      3.975429     -1.631625
  H      -7.142504      2.913025     -0.605070
  H      -8.644899      0.964166      0.048719
  H      -4.286372     -1.789510      5.274676
  H      -4.122468      1.555969      2.104587
  H      -7.399167     11.284948     -0.329768
  H      -5.961798     11.067663     -1.350510
  H      -7.582148     10.610524     -1.987591
  H      -5.345129     11.085579      0.960846
  H      -4.064632     10.621567      3.057483
  H      -4.724641      3.663071      3.418052
  H      -6.474354      6.926270      0.768479
  H     -13.543137     -2.614871      2.580606
  H     -12.477306     -1.707219      1.445923
  H     -13.702744     -0.837487      2.388684
  H     -11.976879      0.682254      1.778662
  H     -10.443226      2.677828      1.873546
  H      -6.712087      2.315041      7.094335
  H     -10.015979     -0.948388      5.231323
  N      -1.982351      1.390701      3.437353
87
Coordinates from ORCA-job orca E -6668.828437598497
  N      -3.040721     -0.042217      5.643324
  Mo     -3.248927      1.685375      4.477430
  N      -4.921302      2.346297      6.009036
  C      -4.290478      3.153982      7.042259
  C      -2.947712      2.546024      7.441143
  N      -2.029329      2.200598      6.287551
  C      -1.201643      1.005579      6.662345
  C      -2.089701     -0.245785      6.702122
  C      -1.130171      3.342394      5.908317
  C      -1.944188      4.441939      5.240390
  N      -2.978454      3.762903      4.484823
  H      -1.472400     -1.142653      6.531334
  H      -2.600616     -0.370332      7.672041
  H      -0.442181      0.890533      5.879262
  H      -0.699718      1.187639      7.625926
  H      -2.399350      5.132611      5.967771
  H      -1.300060      5.046297      4.580046
  H      -0.594920      3.698528      6.802359
  H      -0.404635      2.935049      5.193317
  H      -4.904088      3.204281      7.961905
  H      -4.166618      4.194331      6.697635
  H      -3.153806      1.606643      7.968159
  H      -2.391182      3.207507      8.125379
  C      -5.160381      4.443084     -0.626107
  C      -4.682589      3.464854      0.436149
  O      -3.613217      3.551496      0.975176
  C      -5.591186      2.347295      0.808129
  C      -6.856671      2.174321      0.235953
  C      -7.649021      1.098523      0.612997
  C      -7.195313      0.204795      1.584622
  F      -7.994762     -0.817848      1.925193
  C      -5.959864      0.363011      2.216891
  C      -5.511420     -0.560532      3.286747
  O      -5.977653     -1.673609      3.488114
  N      -4.476518     -0.051755      4.055699
  C      -3.952039     -0.768484      5.059316
  C      -5.163943      1.430196      1.777391
  C      -6.965787     10.592455     -1.093391
  C      -6.807222      9.190080     -0.546513
  O      -7.328150      8.222116     -1.115106
  C      -6.004675      9.006592      0.702760
  C      -5.302260     10.057033      1.323436
  C      -4.561466      9.819037      2.476559
  C      -4.510319      8.530554      3.005830
  F      -3.801097      8.369880      4.140849
  C      -5.193622      7.451241      2.418717
  C      -5.187151      6.023361      2.891693
  O      -6.127818      5.274477      2.555360
  N      -4.057831      5.659019      3.627909
  C      -3.960137      4.358272      3.841297
  C      -5.944798      7.732316      1.273353
  C     -12.943177     -1.591384      2.210967
  C     -11.960570     -1.453613      3.362039
  O     -11.885391     -2.318640      4.237380
  C     -11.080197     -0.250340      3.401571
  C     -11.203785      0.800787      2.470003
  C     -10.371684      1.909667      2.559450
  C      -9.384482      1.943199      3.569296
  F      -8.583105      3.045074      3.613607
  C      -9.222312      0.914180      4.521094
  C      -8.215286      0.962066      5.632057
  O      -8.546122      0.501009      6.739183
  N      -6.963714      1.479382      5.243295
  C      -6.200888      2.037555      6.179180
  C     -10.102041     -0.165952      4.431838
  H      -6.108501      4.931921     -0.303769
  H      -4.379449      5.196432     -0.778913
  H      -5.375069      3.936474     -1.594679
  H      -7.232350      2.877931     -0.510346
  H      -8.629951      0.943460      0.179131
  H      -4.263563     -1.783418      5.319577
  H      -4.140214      1.549836      2.143320
  H      -7.391561     11.264492     -0.333442
  H      -5.985385     11.007877     -1.382428
  H      -7.620191     10.563610     -1.969257
  H      -5.331297     11.064928      0.912199
  H      -4.019827     10.617935      2.983249
  H      -4.731370      3.665904      3.441099
  H      -6.500605      6.915797      0.812359
  H     -13.493791     -2.523572      2.328794
  H     -12.416326     -1.601302      1.246216
  H     -13.646617     -0.747012      2.183290
  H     -11.955098      0.762136      1.676632
  H     -10.462279      2.759408      1.858226
  H      -6.670592      2.310588      7.141796
  H     -10.014221     -0.970502      5.180629
  N      -1.975356      1.387279      3.435911
87
Coordinates from ORCA-job orca E -6668.827523134004
  N      -3.044654     -0.043272      5.629028
  Mo     -3.238388      1.689774      4.473233
  N      -4.934288      2.341616      5.982902
  C      -4.319830      3.141226      7.029596
  C      -2.983079      2.530754      7.445413
  N      -2.045321      2.192200      6.303649
  C      -1.222119      0.996720      6.683669
  C      -2.108634     -0.252221      6.700517
  C      -1.141442      3.335504      5.946006
  C      -1.946627      4.438107      5.274513
  N      -2.970485      3.764845      4.499642
  H      -1.487614     -1.148810      6.534249
  H      -2.634559     -0.381196      7.662313
  H      -0.448823      0.886579      5.912906
  H      -0.735673      1.174233      7.656057
  H      -2.412246      5.124973      5.998622
  H      -1.293130      5.045213      4.628330
  H      -0.619160      3.687359      6.850502
  H      -0.402932      2.933010      5.240342
  H      -4.947893      3.185924      7.939298
  H      -4.189093      4.182480      6.694149
  H      -3.195767      1.588508      7.963688
  H      -2.436770      3.189163      8.141783
  C      -5.069340      4.457073     -0.657959
  C      -4.662228      3.473910      0.385785
  O      -3.562687      3.591708      0.944908
  C      -5.584138      2.347410      0.744579
  C      -6.831513      2.173750      0.153630
  C      -7.629219      1.102639      0.510931
  C      -7.186344      0.214779      1.486089
  F      -7.991354     -0.802195      1.812265
  C      -5.957232      0.371925      2.135562
  C      -5.509716     -0.555925      3.213351
  O      -5.984924     -1.691814      3.392597
  N      -4.467670     -0.046018      4.014959
  C      -3.949061     -0.768237      5.026472
  C      -5.169282      1.432864      1.717436
  C      -6.960593     10.588639     -1.078002
  C      -6.769848      9.182774     -0.543210
  O      -7.237520      8.221154     -1.127474
  C      -6.000715      9.000881      0.718414
  C      -5.351791     10.060087      1.361669
  C      -4.637172      9.827515      2.525246
  C      -4.560749      8.534082      3.044142
  F      -3.877947      8.378984      4.192095
  C      -5.192498      7.444984      2.435570
  C      -5.152221      6.014015      2.899884
  O      -6.048790      5.247817      2.551858
  N      -4.040078      5.669900      3.646051
  C      -3.941971      4.368190      3.848543
  C      -5.917734      7.719912      1.277606
  C     -12.983416     -1.602545      2.382186
  C     -11.982986     -1.428262      3.497138
  O     -11.896691     -2.289201      4.416896
  C     -11.089479     -0.233374      3.471230
  C     -11.220578      0.753846      2.522743
  C     -10.385794      1.842327      2.536258
  C      -9.382090      1.929689      3.487661
  F      -8.576278      3.013786      3.444566
  C      -9.213844      0.959853      4.465363
  C      -8.179085      1.019114      5.563738
  O      -8.479704      0.607244      6.701186
  N      -6.956045      1.489312      5.184103
  C      -6.215870      2.040625      6.135325
  C     -10.098998     -0.097392      4.444801
  H      -5.997437      4.954204     -0.388443
  H      -4.294183      5.216619     -0.779672
  H      -5.231928      3.940265     -1.593397
  H      -7.190772      2.877116     -0.597590
  H      -8.604752      0.943311      0.061302
  H      -4.261496     -1.793299      5.276288
  H      -4.143770      1.555764      2.098688
  H      -7.426623     11.235932     -0.322417
  H      -5.994004     11.037391     -1.336432
  H      -7.587676     10.553820     -1.970539
  H      -5.400771     11.074148      0.958159
  H      -4.134144     10.634308      3.050720
  H      -4.710002      3.680098      3.431636
  H      -6.433015      6.894234      0.794952
  H     -13.550785     -2.526468      2.538983
  H     -12.466735     -1.649393      1.423886
  H     -13.671081     -0.762423      2.335604
  H     -11.987813      0.681643      1.763030
  H     -10.480451      2.634115      1.821367
  H      -6.701109      2.317619      7.093781
  H     -10.013109     -0.842537      5.196730
  N      -1.950099      1.397513      3.450223
87
Coordinates from ORCA-job orca E -6668.824809581544
  N      -3.065296     -0.048208      5.628115
  Mo     -3.257006      1.684142      4.465319
  N      -4.958417      2.336129      5.967278
  C      -4.350947      3.135290      7.012673
  C      -3.014585      2.528915      7.436321
  N      -2.071507      2.189625      6.300025
  C      -1.247768      0.995093      6.686204
  C      -2.134056     -0.253795      6.704740
  C      -1.166939      3.332852      5.943663
  C      -1.971740      4.434513      5.267026
  N      -2.995156      3.760044      4.490709
  H      -1.513015     -1.147097      6.544238
  H      -2.662134     -0.381120      7.661642
  H      -0.472051      0.885861      5.917774
  H      -0.764792      1.173598      7.659921
  H      -2.439589      5.121747      5.989794
  H      -1.317416      5.042362      4.621765
  H      -0.647485      3.686934      6.848430
  H      -0.426257      2.929004      5.241197
  H      -4.982828      3.179525      7.917578
  H      -4.219060      4.175636      6.676120
  H      -3.225734      1.587102      7.955070
  H      -2.473262      3.188980      8.131512
  C      -5.034416      4.474023     -0.657196
  C      -4.617901      3.475366      0.385672
  O      -3.495881      3.578754      0.953755
  C      -5.551272      2.355240      0.734937
  C      -6.806332      2.192234      0.130576
  C      -7.622325      1.125439      0.477618
  C      -7.199094      0.231512      1.448954
  F      -8.023408     -0.773935      1.758207
  C      -5.962733      0.378496      2.111993
  C      -5.518723     -0.550035      3.192273
  O      -5.962541     -1.666934      3.384463
  N      -4.485295     -0.055424      4.000873
  C      -3.968704     -0.775419      5.018052
  C      -5.159701      1.433895      1.702952
  C      -6.921157     10.637607     -1.076979
  C      -6.748194      9.227837     -0.549355
  O      -7.225934      8.278577     -1.145731
  C      -5.979911      9.027909      0.717584
  C      -5.319404     10.078369      1.373181
  C      -4.606524      9.834364      2.541830
  C      -4.543212      8.538040      3.053276
  F      -3.862545      8.373003      4.206742
  C      -5.186273      7.455690      2.432623
  C      -5.159420      6.022181      2.892036
  O      -6.058791      5.265715      2.538688
  N      -4.053535      5.668822      3.638298
  C      -3.962628      4.368046      3.835613
  C      -5.909794      7.742714      1.269152
  C     -12.987911     -1.698958      2.498027
  C     -11.963994     -1.500632      3.595958
  O     -11.856891     -2.301966      4.487717
  C     -11.083196     -0.290448      3.524389
  C     -11.240261      0.729976      2.515141
  C     -10.402023      1.850349      2.493972
  C      -9.389272      1.941920      3.445810
  F      -8.601873      3.029318      3.376172
  C      -9.196309      0.955562      4.460474
  C      -8.145641      1.027675      5.550672
  O      -8.405912      0.646501      6.664814
  N      -6.953738      1.485272      5.162200
  C      -6.237409      2.035920      6.115770
  C     -10.080598     -0.139194      4.481199
  H      -5.955786      4.969142     -0.368259
  H      -4.252555      5.224682     -0.781534
  H      -5.216169      3.975686     -1.609729
  H      -7.146691      2.903187     -0.617676
  H      -8.598649      0.974443      0.018099
  H      -4.279687     -1.799298      5.271353
  H      -4.141845      1.545249      2.093518
  H      -7.384078     11.288290     -0.318938
  H      -5.945179     11.076770     -1.329143
  H      -7.550300     10.613206     -1.975738
  H      -5.358541     11.094578      0.975636
  H      -4.095486     10.635789      3.076488
  H      -4.733270      3.685031      3.416520
  H      -6.434017      6.923293      0.777460
  H     -13.536552     -2.634394      2.693479
  H     -12.487887     -1.758681      1.505851
  H     -13.702518     -0.844535      2.452589
  H     -12.023475      0.653350      1.747572
  H     -10.514412      2.651416      1.747286
  H      -6.732359      2.311959      7.074218
  H      -9.968547     -0.908751      5.273546
  N      -1.969762      1.391567      3.451337
87
Coordinates from ORCA-job orca E -6668.828313812303
  N      -3.041047     -0.043068      5.640743
  Mo     -3.261833      1.678116      4.464655
  N      -4.944087      2.333786      5.982476
  C      -4.327463      3.148788      7.013815
  C      -2.981020      2.555257      7.423218
  N      -2.054480      2.210850      6.276767
  C      -1.218030      1.025434      6.661830
  C      -2.094595     -0.232613      6.705470
  C      -1.162953      3.356180      5.893239
  C      -1.982683      4.446803      5.216346
  N      -3.013944      3.758198      4.462815
  H      -1.470384     -1.124221      6.544629
  H      -2.608969     -0.354193      7.671340
  H      -0.454243      0.913180      5.883201
  H      -0.722121      1.217723      7.626156
  H      -2.443180      5.139813      5.938806
  H      -1.340908      5.051093      4.554089
  H      -0.633079      3.722792      6.785986
  H      -0.432186      2.948648      5.184737
  H      -4.946325      3.197169      7.928152
  H      -4.210574      4.187903      6.664988
  H      -3.180233      1.618077      7.955061
  H      -2.433931      3.224896      8.104374
  C      -5.103115      4.445280     -0.604006
  C      -4.634578      3.452678      0.450965
  O      -3.556348      3.530691      1.005426
  C      -5.558393      2.330699      0.801255
  C      -6.842074      2.154899      0.207132
  C      -7.654020      1.071779      0.567512
  C      -7.208975      0.176363      1.539769
  F      -8.026820     -0.844423      1.863251
  C      -5.953107      0.337576      2.190647
  C      -5.500367     -0.581854      3.266620
  O      -5.950454     -1.688897      3.474583
  N      -4.473620     -0.070452      4.042245
  C      -3.944790     -0.780209      5.053198
  C      -5.142311      1.409401      1.766579
  C      -6.900779     10.677131     -1.091517
  C      -6.761796      9.264992     -0.562683
  O      -7.287690      8.309420     -1.158052
  C      -5.977183      9.055826      0.700745
  C      -5.274229     10.094771      1.354576
  C      -4.551496      9.835263      2.521867
  C      -4.518907      8.538223      3.031933
  F      -3.828362      8.355411      4.181574
  C      -5.202637      7.469400      2.411454
  C      -5.212005      6.033808      2.864472
  O      -6.161089      5.297302      2.506120
  N      -4.089195      5.654430      3.605852
  C      -3.995875      4.354646      3.816964
  C      -5.935387      7.771931      1.252161
  C     -12.976220     -1.638000      2.321675
  C     -11.975075     -1.482498      3.450491
  O     -11.889270     -2.315051      4.318342
  C     -11.090672     -0.291572      3.456674
  C     -11.216503      0.747194      2.508446
  C     -10.366736      1.862807      2.563014
  C      -9.373580      1.909747      3.540835
  F      -8.567126      2.986235      3.554551
  C      -9.210818      0.901363      4.501938
  C      -8.189019      0.962288      5.595558
  O      -8.506271      0.514896      6.736332
  N      -6.957170      1.462510      5.204459
  C      -6.216996      2.022175      6.144272
  C     -10.106915     -0.182460      4.448268
  H      -6.057426      4.936895     -0.275548
  H      -4.316842      5.200650     -0.739493
  H      -5.316194      3.943331     -1.591186
  H      -7.207690      2.862803     -0.538616
  H      -8.643764      0.914697      0.118354
  H      -4.246250     -1.798620      5.316725
  H      -4.112602      1.527541      2.143111
  H      -7.333740     11.343940     -0.326630
  H      -5.910310     11.089061     -1.361223
  H      -7.545697     10.665081     -1.981273
  H      -5.289359     11.108976      0.958724
  H      -4.010969     10.625374      3.052818
  H      -4.768342      3.667272      3.415277
  H      -6.489280      6.964287      0.765318
  H     -13.527974     -2.565504      2.469404
  H     -12.458670     -1.666410      1.342588
  H     -13.686899     -0.785422      2.287915
  H     -11.977801      0.693995      1.735716
  H     -10.455433      2.690638      1.858105
  H      -6.696638      2.295692      7.102419
  H     -10.016293     -0.975845      5.209334
  N      -1.981063      1.387730      3.433221
87
Coordinates from ORCA-job orca E -6668.828537025702
  N      -3.038036     -0.040112      5.641740
  Mo     -3.249342      1.682354      4.469708
  N      -4.928327      2.346848      5.990854
  C      -4.303013      3.159034      7.023241
  C      -2.960175      2.557114      7.428376
  N      -2.037726      2.207705      6.279402
  C      -1.207437      1.018543      6.663003
  C      -2.090736     -0.234124      6.706188
  C      -1.141296      3.349556      5.895456
  C      -1.956433      4.442419      5.220638
  N      -2.993317      3.760972      4.469926
  H      -1.468344     -1.129412      6.543209
  H      -2.605315     -0.355468      7.675344
  H      -0.444750      0.902289      5.883034
  H      -0.709236      1.206752      7.627176
  H      -2.411136      5.137564      5.943491
  H      -1.313112      5.043489      4.557538
  H      -0.607301      3.712454      6.787563
  H      -0.412838      2.939999      5.183995
  H      -4.921204      3.210811      7.940172
  H      -4.178672      4.198312      6.675959
  H      -3.162538      1.619970      7.960895
  H      -2.406380      3.225663      8.108727
  C      -5.118320      4.444901     -0.631935
  C      -4.689915      3.451933      0.401540
  O      -3.601016      3.559005      0.933455
  C      -5.602651      2.322494      0.778164
  C      -6.847985      2.139674      0.199818
  C      -7.641099      1.058953      0.573614
  C      -7.195410      0.172783      1.550622
  F      -7.994004     -0.850157      1.895167
  C      -5.970069      0.338250      2.185710
  C      -5.519456     -0.586073      3.258651
  O      -5.978930     -1.717200      3.441199
  N      -4.474864     -0.066689      4.043780
  C      -3.945154     -0.775424      5.053744
  C      -5.185831      1.408456      1.753705
  C      -6.904768     10.642299     -1.073139
  C      -6.740432      9.234458     -0.546489
  O      -7.224943      8.277642     -1.143807
  C      -5.975854      9.037124      0.717856
  C      -5.312927     10.084372      1.373266
  C      -4.604798      9.836377      2.539024
  C      -4.549283      8.540988      3.047168
  F      -3.873883      8.369932      4.197173
  C      -5.195511      7.464132      2.426080
  C      -5.177963      6.029880      2.878673
  O      -6.097319      5.276181      2.519852
  N      -4.059097      5.669029      3.620568
  C      -3.969212      4.366072      3.827064
  C      -5.912867      7.754388      1.266820
  C     -12.974465     -1.645442      2.299408
  C     -11.994325     -1.474806      3.443993
  O     -11.930727     -2.342341      4.360704
  C     -11.098462     -0.259992      3.444507
  C     -11.215715      0.757560      2.490397
  C     -10.375985      1.856412      2.538523
  C      -9.384885      1.925764      3.527921
  F      -8.573904      3.025382      3.525348
  C      -9.234918      0.943111      4.494267
  C      -8.212416      0.990608      5.618265
  O      -8.529750      0.563087      6.754041
  N      -6.969986      1.481502      5.225371
  C      -6.210226      2.047347      6.159797
  C     -10.120438     -0.132862      4.447555
  H      -6.043951      4.938006     -0.334698
  H      -4.346612      5.211132     -0.767951
  H      -5.301648      3.934560     -1.573225
  H      -7.209080      2.840619     -0.552393
  H      -8.611708      0.892882      0.134971
  H      -4.252507     -1.798038      5.314292
  H      -4.165720      1.537082      2.124278
  H      -7.362601     11.290871     -0.317118
  H      -5.927831     11.077120     -1.324549
  H      -7.529136     10.621220     -1.968204
  H      -5.345949     11.098880      0.977789
  H      -4.092389     10.632733      3.072731
  H      -4.749645      3.684786      3.426130
  H      -6.436934      6.938408      0.774871
  H     -13.546655     -2.573310      2.433934
  H     -12.449299     -1.688242      1.348209
  H     -13.649847     -0.806619      2.249193
  H     -11.977856      0.710343      1.695023
  H     -10.463645      2.685210      1.812555
  H      -6.681043      2.331099      7.121705
  H     -10.044168     -0.902040      5.205698
  N      -1.970825      1.383946      3.437136
87
Coordinates from ORCA-job orca E -6668.828180759107
  N      -3.034945     -0.049837      5.644190
  Mo     -3.242598      1.674772      4.471613
  N      -4.946875      2.327223      5.969307
  C      -4.343786      3.136685      7.012737
  C      -3.001014      2.542433      7.438715
  N      -2.057277      2.199003      6.300602
  C      -1.224325      1.012351      6.693037
  C      -2.101890     -0.240969      6.721202
  C      -1.160926      3.343495      5.929584
  C      -1.973702      4.436922      5.248067
  N      -3.000498      3.753798      4.482427
  H      -1.477982     -1.134991      6.569523
  H      -2.629908     -0.358259      7.679459
  H      -0.447972      0.901058      5.924450
  H      -0.740704      1.203988      7.664709
  H      -2.440380      5.129804      5.967327
  H      -1.324819      5.041277      4.594693
  H      -0.638912      3.709927      6.829913
  H      -0.419005      2.936110      5.228740
  H      -4.974560      3.181619      7.918892
  H      -4.219869      4.175641      6.669610
  H      -3.204120      1.603814      7.967287
  H      -2.462175      3.212837      8.128325
  C      -5.111092      4.427873     -0.655261
  C      -4.635417      3.440818      0.389752
  O      -3.531004      3.538885      0.936704
  C      -5.552487      2.322669      0.749647
  C      -6.815318      2.152105      0.159698
  C      -7.616328      1.087101      0.514587
  C      -7.170840      0.199733      1.487466
  F      -7.987151     -0.808746      1.809417
  C      -5.930293      0.353032      2.137867
  C      -5.476538     -0.571161      3.218821
  O      -5.930515     -1.696558      3.413458
  N      -4.450371     -0.071470      4.022398
  C      -3.931074     -0.784269      5.042220
  C      -5.136173      1.409069      1.719203
  C      -6.922405     10.635579     -1.069402
  C      -6.744544      9.226930     -0.542723
  O      -7.202498      8.280935     -1.142468
  C      -5.988786      9.024367      0.725269
  C      -5.351944     10.072691      1.388466
  C      -4.652051      9.827671      2.558743
  C      -4.577025      8.530565      3.063968
  F      -3.910430      8.362425      4.220092
  C      -5.194557      7.450750      2.434590
  C      -5.152969      6.018264      2.887349
  O      -6.039380      5.256706      2.529108
  N      -4.049470      5.665681      3.633414
  C      -3.969988      4.362988      3.830459
  C      -5.907469      7.737979      1.270599
  C     -12.996883     -1.581700      2.432210
  C     -11.971137     -1.427163      3.532939
  O     -11.867544     -2.275015      4.443446
  C     -11.083658     -0.237021      3.482240
  C     -11.226607      0.759174      2.519015
  C     -10.391202      1.847780      2.510440
  C      -9.381599      1.931405      3.444434
  F      -8.586481      3.004970      3.384599
  C      -9.196046      0.945247      4.437015
  C      -8.154253      1.007411      5.513641
  O      -8.445255      0.600903      6.634162
  N      -6.944628      1.467619      5.146179
  C      -6.228556      2.018030      6.109111
  C     -10.080763     -0.112279      4.438327
  H      -6.043521      4.910179     -0.336834
  H      -4.334911      5.176351     -0.799087
  H      -5.321314      3.935670     -1.615133
  H      -7.178033      2.856179     -0.588513
  H      -8.604519      0.930506      0.064386
  H      -4.231129     -1.810208      5.301576
  H      -4.107449      1.525830      2.096610
  H      -7.397207     11.280210     -0.317873
  H      -5.950867     11.080491     -1.309970
  H      -7.538934     10.610887     -1.971831
  H      -5.400103     11.090123      0.995257
  H      -4.159239     10.627620      3.100377
  H      -4.746952      3.685469      3.417618
  H      -6.414904      6.919553      0.772223
  H     -13.552175     -2.510538      2.619157
  H     -12.490122     -1.628198      1.441884
  H     -13.713528     -0.713836      2.398089
  H     -11.998963      0.683019      1.776789
  H     -10.492254      2.627473      1.797580
  H      -6.730863      2.291353      7.062823
  H      -9.978447     -0.873383      5.203880
  N      -1.949073      1.387068      3.458839
87
Coordinates from ORCA-job orca E -6668.826506695773
  N      -3.055767     -0.045230      5.642132
  Mo     -3.279118      1.671047      4.458597
  N      -4.962865      2.326931      5.967885
  C      -4.352528      3.147269      6.996775
  C      -3.004136      2.563124      7.410154
  N      -2.076462      2.216218      6.267951
  C      -1.236477      1.035833      6.660042
  C      -2.111398     -0.223100      6.711417
  C      -1.188191      3.361657      5.876019
  C      -2.010518      4.445128      5.193473
  N      -3.045674      3.753742      4.447717
  H      -1.483297     -1.112896      6.558324
  H      -2.627751     -0.340334      7.676704
  H      -0.474239      0.921209      5.881194
  H      -0.740154      1.232749      7.621932
  H      -2.469420      5.140622      5.913062
  H      -1.371792      5.047757      4.526677
  H      -0.658244      3.733950      6.765322
  H      -0.458839      2.952144      5.168416
  H      -4.974401      3.194166      7.908227
  H      -4.240624      4.185355      6.645934
  H      -3.198933      1.628814      7.947938
  H      -2.461090      3.239592      8.086304
  C      -5.090378      4.455708     -0.591199
  C      -4.641537      3.445095      0.438465
  O      -3.513220      3.528913      0.993200
  C      -5.569921      2.318558      0.786771
  C      -6.842104      2.145191      0.183716
  C      -7.641730      1.064953      0.530967
  C      -7.204570      0.169495      1.501354
  F      -8.009630     -0.847413      1.813751
  C      -5.962277      0.327881      2.163922
  C      -5.517936     -0.596214      3.245310
  O      -5.979962     -1.715367      3.446654
  N      -4.485609     -0.082276      4.034113
  C      -3.955784     -0.791712      5.051560
  C      -5.160575      1.395097      1.750561
  C      -6.828309     10.755384     -1.090275
  C      -6.710101      9.330998     -0.569903
  O      -7.244311      8.383211     -1.174297
  C      -5.936947      9.105272      0.701366
  C      -5.231115     10.138781      1.372307
  C      -4.521823      9.865853      2.548780
  C      -4.505842      8.559428      3.051359
  F      -3.828883      8.365440      4.212240
  C      -5.192001      7.494269      2.412783
  C      -5.213964      6.051769      2.857620
  O      -6.159747      5.325107      2.495369
  N      -4.100936      5.660218      3.598104
  C      -4.023780      4.358327      3.803023
  C      -5.911052      7.810274      1.244014
  C     -12.987855     -1.735689      2.416994
  C     -11.981424     -1.533975      3.524741
  O     -11.891454     -2.327770      4.396363
  C     -11.095098     -0.340077      3.498038
  C     -11.228373      0.678863      2.526112
  C     -10.379367      1.809446      2.542567
  C      -9.377411      1.882894      3.511683
  F      -8.574382      2.978752      3.484150
  C      -9.201731      0.882482      4.506492
  C      -8.172159      0.968119      5.589928
  O      -8.460082      0.562587      6.712328
  N      -6.962888      1.454535      5.190048
  C      -6.234287      2.019073      6.130171
  C     -10.101142     -0.209439      4.482529
  H      -6.026194      4.946073     -0.264081
  H      -4.307181      5.213291     -0.715975
  H      -5.293744      3.967123     -1.566487
  H      -7.198222      2.855854     -0.561677
  H      -8.618178      0.908882      0.073990
  H      -4.256446     -1.812253      5.317183
  H      -4.136061      1.512495      2.133802
  H      -7.261484     11.427273     -0.318476
  H      -5.827246     11.158991     -1.350412
  H      -7.468076     10.756839     -1.987906
  H      -5.233959     11.160575      0.983079
  H      -3.979332     10.652575      3.094135
  H      -4.804609      3.680744      3.400807
  H      -6.465879      7.005343      0.740682
  H     -13.540663     -2.656741      2.587335
  H     -12.481316     -1.790365      1.447512
  H     -13.691719     -0.896742      2.365020
  H     -11.996350      0.603535      1.761179
  H     -10.478476      2.628833      1.812794
  H      -6.717098      2.297135      7.089045
  H     -10.006586     -0.973340      5.250954
  N      -1.993045      1.388587      3.434979
87
Coordinates from ORCA-job orca E -6668.828689430926
  N      -3.014222     -0.045979      5.646125
  Mo     -3.250109      1.669502      4.461763
  N      -4.933426      2.331163      5.980513
  C      -4.315350      3.154650      7.007374
  C      -2.964755      2.570600      7.414770
  N      -2.042001      2.219213      6.266394
  C      -1.198028      1.040681      6.657403
  C      -2.066045     -0.224267      6.711646
  C      -1.156554      3.365078      5.867946
  C      -1.981854      4.447093      5.185518
  N      -3.021543      3.753480      4.446632
  H      -1.435238     -1.116238      6.556524
  H      -2.580576     -0.341452      7.681634
  H      -0.434159      0.927413      5.878002
  H      -0.700835      1.243824      7.621077
  H      -2.436483      5.148055      5.904027
  H      -1.344858      5.044509      4.513246
  H      -0.622096      3.742246      6.754541
  H      -0.426649      2.952681      5.159638
  H      -4.932351      3.206428      7.924895
  H      -4.201991      4.193253      6.651790
  H      -3.155827      1.637133      7.957127
  H      -2.415439      3.250814      8.087190
  C      -5.116384      4.428645     -0.603357
  C      -4.672097      3.433640      0.429844
  O      -3.597316      3.538954      0.961247
  C      -5.584440      2.292372      0.800201
  C      -6.854385      2.093108      0.220698
  C      -7.657882      0.996570      0.595731
  C      -7.195409      0.113486      1.570586
  F      -8.007316     -0.918461      1.916875
  C      -5.941498      0.296744      2.204715
  C      -5.467730     -0.614050      3.276639
  O      -5.888971     -1.728065      3.471869
  N      -4.443226     -0.090779      4.052747
  C      -3.911056     -0.787921      5.063288
  C      -5.153624      1.381525      1.770478
  C      -6.866989     10.684840     -1.063970
  C      -6.721886      9.275944     -0.545775
  O      -7.205721      8.325382     -1.160669
  C      -5.970247      9.063119      0.723709
  C      -5.311236     10.100962      1.401438
  C      -4.617338      9.837782      2.573341
  C      -4.569607      8.538164      3.064242
  F      -3.909207      8.350103      4.219932
  C      -5.210578      7.470430      2.419365
  C      -5.202549      6.032511      2.852327
  O      -6.129857      5.288110      2.474909
  N      -4.086133      5.658632      3.597149
  C      -4.002712      4.355690      3.805499
  C      -5.915793      7.776309      1.255809
  C     -12.995427     -1.622180      2.310335
  C     -12.009108     -1.448572      3.451964
  O     -11.939129     -2.283886      4.355564
  C     -11.115779     -0.249565      3.440637
  C     -11.236135      0.773112      2.461988
  C     -10.381415      1.865552      2.507316
  C      -9.383927      1.915922      3.511643
  F      -8.566155      2.980180      3.521839
  C      -9.235749      0.941834      4.484631
  C      -8.206662      0.987504      5.611979
  O      -8.515279      0.555240      6.755036
  N      -6.966698      1.463231      5.216054
  C      -6.212207      2.028105      6.146896
  C     -10.132719     -0.127454      4.444461
  H      -6.050907      4.913892     -0.285795
  H      -4.340749      5.200390     -0.741375
  H      -5.310262      3.921141     -1.559533
  H      -7.233034      2.791257     -0.526539
  H      -8.649147      0.820623      0.159519
  H      -4.203144     -1.806089      5.325339
  H      -4.116057      1.519360      2.133241
  H      -7.327121     11.329878     -0.313310
  H      -5.885222     11.113989     -1.299279
  H      -7.480123     10.674001     -1.965455
  H      -5.337900     11.117353      1.019370
  H      -4.110763     10.625638      3.123003
  H      -4.785643      3.677911      3.411102
  H      -6.437101      6.969775      0.748285
  H     -13.559455     -2.551378      2.467132
  H     -12.465807     -1.675487      1.339225
  H     -13.688006     -0.769828      2.252583
  H     -12.006687      0.733077      1.660532
  H     -10.466840      2.692621      1.771057
  H      -6.686555      2.312720      7.104526
  H     -10.052056     -0.909072      5.225721
  N      -1.964930      1.378069      3.429119
87
Coordinates from ORCA-job orca E -6668.829010817473
  N      -3.047799     -0.040453      5.652244
  Mo     -3.265005      1.672733      4.465078
  N      -4.950874      2.340213      5.972177
  C      -4.336196      3.160422      7.002095
  C      -2.989844      2.570120      7.417851
  N      -2.060927      2.213307      6.274322
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  C      -2.105718     -0.219628      6.722868
  C      -1.167100      3.351143      5.878500
  C      -1.983354      4.437928      5.194055
  N      -3.023927      3.751763      4.452137
  H      -1.484549     -1.114301      6.575778
  H      -2.624626     -0.326059      7.687412
  H      -0.460633      0.910047      5.895263
  H      -0.733148      1.230790      7.634547
  H      -2.436892      5.141229      5.910854
  H      -1.341515      5.032610      4.523888
  H      -0.634504      3.724862      6.767641
  H      -0.436075      2.934539      5.173215
  H      -4.957479      3.212292      7.914986
  H      -4.217517      4.197194      6.649375
  H      -3.187277      1.637613      7.960000
  H      -2.442878      3.247576      8.092657
  C      -5.139780      4.421471     -0.628683
  C      -4.664037      3.421756      0.399419
  O      -3.562239      3.503139      0.926644
  C      -5.575075      2.309045      0.770029
  C      -6.814180      2.142747      0.186379
  C      -7.609272      1.077050      0.551946
  C      -7.175935      0.187065      1.527913
  F      -7.980480     -0.820130      1.863184
  C      -5.958456      0.335430      2.168839
  C      -5.519161     -0.592825      3.246432
  O      -5.989535     -1.717616      3.442303
  N      -4.480226     -0.080689      4.041131
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  C      -5.167066      1.391662      1.742180
  C      -6.850402     10.717078     -1.071286
  C      -6.703230      9.300347     -0.553758
  O      -7.194524      8.360096     -1.162375
  C      -5.948775      9.078378      0.718547
  C      -5.288387     10.113127      1.395142
  C      -4.593852      9.848424      2.569963
  C      -4.548113      8.547017      3.065286
  F      -3.886755      8.359038      4.225686
  C      -5.188156      7.481173      2.421691
  C      -5.175589      6.043229      2.862531
  O      -6.089941      5.297797      2.492025
  N      -4.065814      5.669433      3.606096
  C      -3.996420      4.366414      3.809727
  C      -5.894383      7.787646      1.254469
  C     -12.985988     -1.668438      2.382182
  C     -11.981283     -1.513040      3.508557
  O     -11.902603     -2.381619      4.426543
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  C     -11.211066      0.707263      2.533554
  C     -10.372826      1.815110      2.549585
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  F      -8.580162      3.001468      3.449996
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  C      -8.192216      0.976426      5.557725
  O      -8.504833      0.550661      6.690065
  N      -6.964529      1.468210      5.178058
  C      -6.231490      2.034694      6.126210
  C     -10.103443     -0.170201      4.449848
  H      -6.066515      4.914719     -0.290521
  H      -4.357795      5.167331     -0.775212
  H      -5.366928      3.932574     -1.591912
  H      -7.167668      2.847825     -0.564731
  H      -8.576193      0.923870      0.107833
  H      -4.255582     -1.815115      5.332296
  H      -4.154169      1.504329      2.113536
  H      -7.310659     11.369778     -0.310449
  H      -5.863397     11.141430     -1.313212
  H      -7.472144     10.710241     -1.975214
  H      -5.314306     11.133440      1.009759
  H      -4.084038     10.637092      3.121076
  H      -4.787720      3.696859      3.410968
  H      -6.417532      6.980016      0.746230
  H     -13.556432     -2.590020      2.536771
  H     -12.474808     -1.713000      1.416917
  H     -13.673154     -0.817626      2.339835
  H     -11.974443      0.640588      1.772207
  H     -10.462415      2.617651      1.839178
  H      -6.719498      2.313798      7.082713
  H     -10.014575     -0.943696      5.212588
  N      -1.981657      1.380428      3.445476
87
Coordinates from ORCA-job orca E -6668.827530497927
  N      -3.033896     -0.050379      5.648166
  Mo     -3.260275      1.663985      4.462161
  N      -4.953780      2.322876      5.963604
  C      -4.349222      3.143996      6.996707
  C      -3.000417      2.564099      7.416007
  N      -2.068259      2.215987      6.277498
  C      -1.224602      1.038266      6.674892
  C      -2.095979     -0.223723      6.723658
  C      -1.180817      3.363119      5.887111
  C      -2.004111      4.442400      5.197314
  N      -3.041568      3.751587      4.452063
  H      -1.460784     -1.111445      6.574478
  H      -2.617667     -0.345061      7.685381
  H      -0.458375      0.924984      5.899414
  H      -0.731933      1.236031      7.638627
  H      -2.463840      5.140445      5.914249
  H      -1.364497      5.043046      4.531358
  H      -0.652932      3.738500      6.776903
  H      -0.448883      2.952032      5.181481
  H      -4.977003      3.189733      7.904374
  H      -4.237191      4.182463      6.647602
  H      -3.193475      1.629710      7.954948
  H      -2.460366      3.244446      8.092155
  C      -5.102651      4.432015     -0.622866
  C      -4.638002      3.434396      0.404140
  O      -3.505866      3.543626      0.951354
  C      -5.558716      2.296090      0.756715
  C      -6.843680      2.106795      0.161306
  C      -7.640551      1.025664      0.510255
  C      -7.185302      0.143512      1.482062
  F      -7.995694     -0.876587      1.804924
  C      -5.932476      0.314284      2.138253
  C      -5.486396     -0.608659      3.225154
  O      -5.961633     -1.758762      3.407193
  N      -4.452728     -0.088116      4.029457
  C      -3.924210     -0.797482      5.051867
  C      -5.133720      1.382370      1.723335
  C      -6.825238     10.731723     -1.068300
  C      -6.684813      9.311651     -0.555767
  O      -7.159258      8.371979     -1.174800
  C      -5.945597      9.089545      0.724878
  C      -5.295940     10.128069      1.414914
  C      -4.612030      9.861226      2.596852
  C      -4.566652      8.552903      3.086313
  F      -3.915762      8.364663      4.254885
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  C      -5.186640      6.038051      2.866068
  O      -6.092394      5.295198      2.500608
  N      -4.085344      5.668049      3.610577
  C      -4.013365      4.363867      3.807771
  C      -5.894390      7.791276      1.254678
  C     -13.004269     -1.674977      2.451731
  C     -11.994410     -1.465143      3.558552
  O     -11.900602     -2.273529      4.479223
  C     -11.103637     -0.279510      3.498102
  C     -11.246789      0.700463      2.506751
  C     -10.407086      1.799277      2.490454
  C      -9.392751      1.890523      3.456920
  F      -8.598404      2.984375      3.393425
  C      -9.202543      0.916042      4.479777
  C      -8.165900      1.004894      5.562321
  O      -8.447394      0.618443      6.684752
  N      -6.958446      1.463921      5.169418
  C      -6.232998      2.025281      6.117015
  C     -10.095732     -0.144522      4.480014
  H      -6.035328      4.904828     -0.302384
  H      -4.338127      5.199782     -0.751395
  H      -5.295276      3.941345     -1.581526
  H      -7.215643      2.809679     -0.583576
  H      -8.635088      0.854720      0.058368
  H      -4.222873     -1.820366      5.315699
  H      -4.094769      1.514093      2.103208
  H      -7.296672     11.380263     -0.310964
  H      -5.835138     11.160307     -1.288790
  H      -7.431907     10.728376     -1.982165
  H      -5.320734     11.152545      1.034917
  H      -4.110779     10.653009      3.158749
  H      -4.797939      3.694745      3.401654
  H      -6.407975      6.979801      0.732693
  H     -13.561082     -2.598486      2.648801
  H     -12.495456     -1.753808      1.473692
  H     -13.708659     -0.821053      2.386434
  H     -12.022053      0.614390      1.750091
  H     -10.518844      2.585830      1.744234
  H      -6.721791      2.307848      7.074380
  H      -9.996313     -0.872523      5.252996
  N      -1.963520      1.385723      3.447713
87
Coordinates from ORCA-job orca E -6668.825964528048
  N      -3.015992     -0.048415      5.646848
  Mo     -3.265282      1.663936      4.458007
  N      -4.945795      2.314690      5.973320
  C      -4.335618      3.149183      6.996208
  C      -2.978415      2.580186      7.405136
  N      -2.055366      2.228624      6.254872
  C      -1.203252      1.057957      6.649369
  C      -2.063389     -0.211291      6.712196
  C      -1.179111      3.375990      5.841272
  C      -2.012162      4.450714      5.157604
  N      -3.055187      3.747921      4.431212
  H      -1.430394     -1.102284      6.564362
  H      -2.577380     -0.318523      7.684440
  H      -0.439936      0.943824      5.868915
  H      -0.705745      1.273356      7.610877
  H      -2.464908      5.155700      5.873814
  H      -1.381898      5.045756      4.475847
  H      -0.642483      3.764848      6.723321
  H      -0.448810      2.962505      5.133805
  H      -4.950580      3.198163      7.914870
  H      -4.233600      4.186246      6.634161
  H      -3.161047      1.650715      7.956976
  H      -2.434265      3.270625      8.071958
  C      -5.156733      4.417337     -0.570756
  C      -4.709991      3.411145      0.453045
  O      -3.607562      3.499388      0.983099
  C      -5.614586      2.279235      0.826943
  C      -6.879504      2.087077      0.244067
  C      -7.659104      0.996197      0.610711
  C      -7.189231      0.107724      1.579809
  F      -7.976972     -0.921290      1.910915
  C      -5.940199      0.285369      2.220750
  C      -5.451721     -0.623991      3.290468
  O      -5.848839     -1.720699      3.499416
  N      -4.443720     -0.110226      4.060340
  C      -3.907018     -0.799345      5.070166
  C      -5.174070      1.366992      1.792946
  C      -6.798222     10.749908     -1.082192
  C      -6.677932      9.332375     -0.563740
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  C      -5.936055      9.103927      0.712501
  C      -5.268080     10.134075      1.401113
  C      -4.587247      9.858183      2.581700
  C      -4.560220      8.551914      3.070541
  F      -3.912827      8.350598      4.234590
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  C      -5.219759      6.050665      2.840709
  O      -6.153506      5.317855      2.454442
  N      -4.108743      5.654026      3.584890
  C      -4.041260      4.350671      3.792569
  C      -5.901707      7.809802      1.242198
  C     -12.991544     -1.652032      2.333401
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  F      -8.552863      2.956985      3.514599
  C      -9.223786      0.894808      4.485176
  C      -8.190944      0.946108      5.588750
  O      -8.492596      0.520567      6.706069
  N      -6.961397      1.425711      5.196924
  C      -6.220677      1.995214      6.132852
  C     -10.127659     -0.169938      4.442233
  H      -6.078711      4.905216     -0.243995
  H      -4.384730      5.179611     -0.709596
  H      -5.360870      3.923714     -1.523624
  H      -7.259665      2.788106     -0.501534
  H      -8.637158      0.827975      0.170126
  H      -4.186193     -1.816633      5.337810
  H      -4.143141      1.497739      2.152002
  H      -7.253706     11.406654     -0.330007
  H      -5.806116     11.166247     -1.316322
  H      -7.409152     10.748213     -1.986977
  H      -5.278479     11.155657      1.021155
  H      -4.075020     10.640585      3.140048
  H      -4.829507      3.677109      3.402868
  H      -6.429579      7.009873      0.725892
  H     -13.552261     -2.584428      2.491716
  H     -12.456963     -1.694083      1.361567
  H     -13.695865     -0.799656      2.284541
  H     -11.995018      0.695050      1.718188
  H     -10.454911      2.672240      1.808676
  H      -6.706578      2.276669      7.086462
  H     -10.048425     -0.956006      5.210345
  N      -1.980224      1.381626      3.424823
87
Coordinates from ORCA-job orca E -6668.829363255857
  N      -3.036172     -0.039286      5.653764
  Mo     -3.270881      1.664794      4.456362
  N      -4.954086      2.336564      5.964789
  C      -4.340132      3.163745      6.987673
  C      -2.989067      2.584786      7.400107
  N      -2.065238      2.225627      6.256504
  C      -1.222391      1.051474      6.657616
  C      -2.091552     -0.207420      6.723769
  C      -1.179357      3.365977      5.848353
  C      -2.004325      4.442769      5.158636
  N      -3.050376      3.749205      4.429697
  H      -1.460959     -1.097243      6.578810
  H      -2.606173     -0.317096      7.691433
  H      -0.461814      0.931581      5.876364
  H      -0.722322      1.258837      7.615953
  H      -2.455121      5.149859      5.873015
  H      -1.369100      5.035132      4.480714
  H      -0.643149      3.747315      6.730441
  H      -0.453109      2.946771      5.141419
  H      -4.959377      3.215353      7.901559
  H      -4.229447      4.200721      6.630843
  H      -3.177469      1.654771      7.948862
  H      -2.441900      3.269566      8.065999
  C      -5.109458      4.421015     -0.602909
  C      -4.634750      3.415084      0.420240
  O      -3.555786      3.498531      0.947277
  C      -5.555996      2.284975      0.778828
  C      -6.807919      2.104063      0.189237
  C      -7.619368      1.018673      0.553492
  C      -7.189502      0.129778      1.532380
  F      -8.008687     -0.888213      1.869654
  C      -5.956339      0.294177      2.175863
  C      -5.511706     -0.623323      3.255199
  O      -5.963683     -1.739403      3.455740
  N      -4.471780     -0.094366      4.044612
  C      -3.935974     -0.792099      5.066919
  C      -5.152949      1.366248      1.748925
  C      -6.802480     10.766018     -1.059109
  C      -6.681408      9.346130     -0.550701
  O      -7.185398      8.409432     -1.174813
  C      -5.937037      9.110692      0.727010
  C      -5.268565     10.136669      1.421060
  C      -4.583941      9.857374      2.600507
  C      -4.555724      8.552250      3.082026
  F      -3.904134      8.348573      4.246818
  C      -5.204361      7.495074      2.420612
  C      -5.208286      6.052155      2.845759
  O      -6.141749      5.318161      2.464494
  N      -4.095352      5.666665      3.588908
  C      -4.026437      4.362970      3.792156
  C      -5.899996      7.816702      1.249549
  C     -13.007547     -1.694099      2.393443
  C     -12.003984     -1.518471      3.527892
  O     -11.926509     -2.362138      4.455566
  C     -11.106064     -0.321512      3.492263
  C     -11.233198      0.695012      2.503940
  C     -10.380362      1.799540      2.520683
  C      -9.384797      1.885783      3.486321
  F      -8.576684      2.959874      3.459964
  C      -9.226646      0.915289      4.470489
  C      -8.197500      0.986933      5.576190
  O      -8.507501      0.568600      6.736258
  N      -6.970101      1.469873      5.186725
  C      -6.232516      2.039163      6.125421
  C     -10.118220     -0.176186      4.467022
  H      -6.049990      4.908373     -0.251866
  H      -4.319209      5.180833     -0.740623
  H      -5.335163      3.931177     -1.584669
  H      -7.160388      2.808922     -0.560486
  H      -8.595205      0.855347      0.107344
  H      -4.237072     -1.819051      5.337486
  H      -4.133344      1.490767      2.123023
  H      -7.257596     11.419706     -0.299246
  H      -5.806914     11.178178     -1.288489
  H      -7.416702     10.771828     -1.968274
  H      -5.281044     11.158626      1.046189
  H      -4.070188     10.637493      3.163844
  H      -4.821144      3.696819      3.398500
  H      -6.426238      7.017460      0.727293
  H     -13.576092     -2.599422      2.557929
  H     -12.506637     -1.763115      1.433224
  H     -13.684474     -0.849905      2.329593
  H     -12.006304      0.634477      1.717822
  H     -10.465931      2.600846      1.792423
  H      -6.713004      2.323719      7.081753
  H     -10.027843     -0.954811      5.260259
  N      -1.981089      1.378759      3.435831
87
Coordinates from ORCA-job orca E -6668.829434055173
  N      -3.032907     -0.046706      5.656546
  Mo     -3.267694      1.662783      4.461087
  N      -4.947882      2.330082      5.970843
  C      -4.335329      3.162672      6.994162
  C      -2.981666      2.586772      7.406940
  N      -2.059332      2.225809      6.260883
  C      -1.214759      1.050470      6.661583
  C      -2.086322     -0.209031      6.726407
  C      -1.174627      3.367044      5.848281
  C      -2.001971      4.443513      5.158672
  N      -3.050525      3.748444      4.433018
  H      -1.458312     -1.101364      6.585607
  H      -2.602790     -0.312101      7.692702
  H      -0.452260      0.928527      5.882451
  H      -0.717186      1.259319      7.621680
  H      -2.450403      5.151848      5.873931
  H      -1.368562      5.035109      4.477643
  H      -0.637376      3.752492      6.729987
  H      -0.447229      2.947908      5.140680
  H      -4.954138      3.215550      7.909491
  H      -4.227021      4.198628      6.633492
  H      -3.168900      1.658602      7.960115
  H      -2.435729      3.276098      8.071590
  C      -5.177884      4.406572     -0.603270
  C      -4.705081      3.407053      0.413857
  O      -3.582389      3.504832      0.930080
  C      -5.604737      2.280003      0.791024
  C      -6.868432      2.093715      0.211578
  C      -7.646172      1.015444      0.574480
  C      -7.181550      0.132797      1.544817
  F      -7.970517     -0.887200      1.879476
  C      -5.945857      0.300690      2.184739
  C      -5.492650     -0.622381      3.265036
  O      -5.974961     -1.773387      3.453914
  N      -4.461237     -0.102985      4.054985
  C      -3.927060     -0.801073      5.075754
  C      -5.167663      1.368723      1.759341
  C      -6.783547     10.756021     -1.070206
  C      -6.649626      9.336001     -0.562899
  O      -7.123267      8.402672     -1.188414
  C      -5.924087      9.104357      0.720998
  C      -5.283279     10.134359      1.421626
  C      -4.614519      9.859699      2.606626
  C      -4.575346      8.552321      3.087955
  F      -3.940585      8.353913      4.259112
  C      -5.198666      7.490500      2.420818
  C      -5.192558      6.047570      2.848807
  O      -6.103189      5.308338      2.468539
  N      -4.089069      5.667608      3.592239
  C      -4.026783      4.363324      3.795723
  C      -5.879106      7.807079      1.243324
  C     -12.976743     -1.672008      2.370355
  C     -11.982370     -1.492099      3.489339
  O     -11.904145     -2.343300      4.404242
  C     -11.091628     -0.288916      3.466582
  C     -11.212186      0.713285      2.513346
  C     -10.373513      1.818387      2.532016
  C      -9.378038      1.891441      3.497510
  F      -8.575638      2.986229      3.470475
  C      -9.214415      0.902685      4.479023
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  O      -8.504862      0.548437      6.695002
  N      -6.962358      1.453798      5.186556
  C      -6.227514      2.023904      6.128849
  C     -10.107414     -0.161593      4.445334
  H      -6.095089      4.885323     -0.274039
  H      -4.419312      5.168060     -0.749556
  H      -5.386727      3.917076     -1.546749
  H      -7.246621      2.793819     -0.535092
  H      -8.629331      0.846662      0.133209
  H      -4.213997     -1.823756      5.349146
  H      -4.135969      1.496494      2.124306
  H      -7.260265     11.399380     -0.316183
  H      -5.791766     11.182947     -1.283409
  H      -7.382533     10.758422     -1.986494
  H      -5.303433     11.158508      1.047330
  H      -4.120597     10.644658      3.176452
  H      -4.821710      3.698905      3.404694
  H      -6.387239      7.002279      0.714332
  H     -13.539997     -2.623559      2.547058
  H     -12.433429     -1.715911      1.385300
  H     -13.695228     -0.806161      2.326351
  H     -11.973682      0.644769      1.751281
  H     -10.471114      2.636293      1.802464
  H      -6.713771      2.307831      7.084774
  H     -10.023775     -0.914725      5.198424
  N      -1.982909      1.377685      3.439030
87
Coordinates from ORCA-job orca E -6668.827248139402
  N      -3.020935     -0.049085      5.651759
  Mo     -3.260693      1.662187      4.461952
  N      -4.956935      2.314623      5.961322
  C      -4.357875      3.145884      6.990200
  C      -3.003489      2.577888      7.410694
  N      -2.069091      2.226296      6.269978
  C      -1.219108      1.055268      6.672167
  C      -2.080768     -0.212015      6.726363
  C      -1.188509      3.371752      5.863692
  C      -2.014998      4.445507      5.171072
  N      -3.057180      3.748199      4.438204
  H      -1.444099     -1.101546      6.582802
  H      -2.604485     -0.322520      7.691697
  H      -0.449858      0.940579      5.897592
  H      -0.728374      1.268033      7.636232
  H      -2.471607      5.152215      5.883325
  H      -1.378523      5.037746      4.494229
  H      -0.658847      3.759251      6.749648
  H      -0.453506      2.955978      5.161626
  H      -4.982611      3.190840      7.901071
  H      -4.253949      4.183006      6.633588
  H      -3.190251      1.648304      7.960184
  H      -2.465435      3.267690      8.081453
  C      -5.162064      4.410451     -0.620273
  C      -4.677170      3.410521      0.405626
  O      -3.535112      3.517741      0.948229
  C      -5.584303      2.273623      0.775331
  C      -6.854891      2.075648      0.183911
  C      -7.638812      0.992908      0.544544
  C      -7.172423      0.115056      1.519175
  F      -7.973021     -0.907770      1.849265
  C      -5.921421      0.294545      2.169411
  C      -5.446084     -0.616316      3.251687
  O      -5.864346     -1.735516      3.455869
  N      -4.434099     -0.101735      4.044574
  C      -3.905775     -0.798438      5.062195
  C      -5.146478      1.367810      1.745721
  C      -6.780259     10.765653     -1.061018
  C      -6.656716      9.344543     -0.548166
  O      -7.141924      8.408019     -1.167280
  C      -5.925212      9.112586      0.730702
  C      -5.277220     10.144151      1.428116
  C      -4.605284      9.869436      2.612133
  C      -4.567613      8.559537      3.095426
  F      -3.928485      8.360713      4.265199
  C      -5.194657      7.495818      2.428737
  C      -5.187313      6.053544      2.852232
  O      -6.090956      5.315709      2.470625
  N      -4.090435      5.667298      3.598015
  C      -4.033250      4.362724      3.797221
  C      -5.880424      7.812735      1.253471
  C     -13.015683     -1.666639      2.429527
  C     -12.006554     -1.476922      3.544180
  O     -11.922547     -2.276974      4.451045
  C     -11.111859     -0.291389      3.492262
  C     -11.250903      0.699841      2.503573
  C     -10.404297      1.795915      2.486335
  C      -9.392043      1.882820      3.444792
  F      -8.585805      2.972136      3.378508
  C      -9.212840      0.904542      4.464903
  C      -8.165840      0.978829      5.555636
  O      -8.437183      0.589352      6.668612
  N      -6.960666      1.436690      5.163183
  C      -6.234442      2.004174      6.108652
  C     -10.108417     -0.159156      4.472124
  H      -6.094434      4.886402     -0.267300
  H      -4.385839      5.175081     -0.763690
  H      -5.384325      3.920786     -1.589474
  H      -7.233131      2.772497     -0.565219
  H      -8.627064      0.818605      0.097753
  H      -4.191407     -1.817785      5.325910
  H      -4.109691      1.502305      2.111947
  H      -7.246298     11.418677     -0.308160
  H      -5.789095     11.187080     -1.282849
  H      -7.382872     10.765735     -1.972179
  H      -5.296131     11.169505      1.053068
  H      -4.107540     10.655138      3.179563
  H      -4.825851      3.699927      3.396950
  H      -6.393711      7.008699      0.726648
  H     -13.584674     -2.556318      2.600340
  H     -12.529145     -1.749874      1.476799
  H     -13.682248     -0.829226      2.358337
  H     -12.027048      0.620357      1.752415
  H     -10.506235      2.582920      1.747075
  H      -6.729002      2.287749      7.060240
  H     -10.012082     -0.911010      5.256222
  N      -1.961704      1.384953      3.444196
87
Coordinates from ORCA-job orca E -6668.828513256241
  N      -3.032934     -0.042014      5.658429
  Mo     -3.277771      1.655433      4.451707
  N      -4.955377      2.327514      5.957888
  C      -4.344514      3.164686      6.973848
  C      -2.989923      2.596253      7.386767
  N      -2.069490      2.231609      6.243855
  C      -1.221859      1.063696      6.651104
  C      -2.086277     -0.197444      6.729079
  C      -1.189660      3.371024      5.822200
  C      -2.019897      4.439962      5.128671
  N      -3.070544      3.740386      4.411735
  H      -1.453301     -1.086985      6.591882
  H      -2.599885     -0.298507      7.698942
  H      -0.462872      0.940526      5.869333
  H      -0.720819      1.280246      7.606498
  H      -2.467191      5.151986      5.839624
  H      -1.389463      5.027528      4.442074
  H      -0.651744      3.760991      6.698874
  H      -0.465081      2.949085      5.116842
  H      -4.962032      3.218784      7.888531
  H      -4.240200      4.199664      6.609029
  H      -3.171520      1.671118      7.945385
  H      -2.443911      3.289581      8.043804
  C      -5.086915      4.417286     -0.572383
  C      -4.629483      3.402380      0.439814
  O      -3.552006      3.480775      0.967617
  C      -5.553332      2.266872      0.792189
  C      -6.800337      2.082141      0.193654
  C      -7.614186      0.989186      0.553035
  C      -7.191220      0.097129      1.531767
  F      -8.011842     -0.925208      1.862536
  C      -5.959257      0.265841      2.183344
  C      -5.509553     -0.648890      3.262915
  O      -5.941896     -1.751779      3.469927
  N      -4.471565     -0.113746      4.050254
  C      -3.930996     -0.805542      5.076908
  C      -5.156873      1.345416      1.761498
  C      -6.777010     10.815952     -1.059852
  C      -6.665251      9.389550     -0.561219
  O      -7.173016      8.452269     -1.200166
  C      -5.928618      9.141745      0.724575
  C      -5.261679     10.164288      1.438309
  C      -4.585851      9.872689      2.626444
  C      -4.564364      8.558681      3.097370
  F      -3.922466      8.342291      4.271021
  C      -5.211330      7.504562      2.415622
  C      -5.223298      6.055177      2.827785
  O      -6.163647      5.327959      2.435919
  N      -4.110821      5.657242      3.571513
  C      -4.049674      4.353470      3.776018
  C      -5.898178      7.838607      1.236602
  C     -13.019141     -1.705687      2.416937
  C     -12.016421     -1.509418      3.543108
  O     -11.936673     -2.297105      4.439988
  C     -11.120049     -0.320042      3.494838
  C     -11.246824      0.686023      2.495892
  C     -10.383411      1.773553      2.509153
  C      -9.380096      1.854969      3.483071
  F      -8.565941      2.924381      3.447266
  C      -9.223148      0.894251      4.479875
  C      -8.189884      0.978144      5.579866
  O      -8.492377      0.578773      6.732514
  N      -6.966873      1.448239      5.186145
  C      -6.232334      2.026288      6.120868
  C     -10.122886     -0.182257      4.482020
  H      -6.022119      4.904721     -0.228153
  H      -4.304053      5.178628     -0.697240
  H      -5.299821      3.933913     -1.548927
  H      -7.146766      2.788930     -0.556147
  H      -8.580784      0.825695      0.101873
  H      -4.228147     -1.835607      5.352306
  H      -4.141128      1.471535      2.138403
  H      -7.235291     11.467057     -0.296362
  H      -5.778286     11.228106     -1.278622
  H      -7.385250     10.829766     -1.975868
  H      -5.269098     11.192299      1.072305
  H      -4.074865     10.649121      3.204193
  H      -4.850256      3.690761      3.387373
  H      -6.422490      7.043588      0.699216
  H     -13.580902     -2.634212      2.609363
  H     -12.498944     -1.782621      1.431179
  H     -13.720816     -0.842026      2.348196
  H     -12.026124      0.627159      1.708852
  H     -10.464204      2.556545      1.783348
  H      -6.715399      2.318043      7.075116
  H     -10.038181     -0.942565      5.274278
  N      -1.985566      1.372078      3.428108
87
Coordinates from ORCA-job orca E -6668.828478907373
  N      -3.022020     -0.043138      5.654199
  Mo     -3.273793      1.659562      4.452626
  N      -4.951433      2.326976      5.966590
  C      -4.338454      3.167483      6.983487
  C      -2.979080      2.601253      7.392570
  N      -2.060453      2.237710      6.243432
  C      -1.207282      1.068979      6.645875
  C      -2.070661     -0.195729      6.721084
  C      -1.183185      3.380511      5.818361
  C      -2.019170      4.449950      5.126376
  N      -3.072530      3.747193      4.413420
  H      -1.438891     -1.085752      6.582918
  H      -2.583039     -0.295910      7.689695
  H      -0.447283      0.947688      5.864008
  H      -0.706465      1.286142      7.602723
  H      -2.464607      5.163291      5.839302
  H      -1.392112      5.038070      4.436516
  H      -0.642366      3.774797      6.694439
  H      -0.457310      2.959200      5.110284
  H      -4.952973      3.220472      7.901551
  H      -4.237276      4.202785      6.618226
  H      -3.157666      1.675406      7.952778
  H      -2.432891      3.297776      8.049884
  C      -5.183398      4.397410     -0.578292
  C      -4.702201      3.391103      0.433832
  O      -3.601086      3.475980      0.938637
  C      -5.602284      2.267757      0.812822
  C      -6.874496      2.079730      0.239879
  C      -7.652588      0.994476      0.606766
  C      -7.178936      0.110071      1.574820
  F      -7.966288     -0.913565      1.912759
  C      -5.938210      0.281769      2.208007
  C      -5.475682     -0.634960      3.282726
  O      -5.934527     -1.769164      3.476351
  N      -4.454239     -0.113218      4.061072
  C      -3.913100     -0.802248      5.079294
  C      -5.158921      1.356140      1.778008
  C      -6.725347     10.792678     -1.072148
  C      -6.618235      9.372087     -0.566833
  O      -7.101960      8.444358     -1.203847
  C      -5.908444      9.126764      0.722402
  C      -5.263965     10.144509      1.435484
  C      -4.610338      9.856696      2.624087
  C      -4.589022      8.550645      3.095152
  F      -3.968402      8.337340      4.268214
  C      -5.215642      7.501769      2.415291
  C      -5.225151      6.057498      2.830916
  O      -6.152305      5.326291      2.432339
  N      -4.117383      5.665648      3.576030
  C      -4.054038      4.361617      3.782117
  C      -5.881615      7.831392      1.235739
  C     -12.988778     -1.685437      2.355755
  C     -11.996263     -1.516856      3.477886
  O     -11.926632     -2.389299      4.399004
  C     -11.102490     -0.310651      3.463686
  C     -11.212621      0.707833      2.511662
  C     -10.366478      1.826336      2.538201
  C      -9.379097      1.884283      3.510169
  F      -8.572851      2.963054      3.503543
  C      -9.227075      0.888126      4.479141
  C      -8.210018      0.945060      5.578552
  O      -8.542472      0.504573      6.726931
  N      -6.966669      1.444610      5.189778
  C      -6.229649      2.018218      6.127447
  C     -10.124922     -0.186167      4.440722
  H      -6.100961      4.879061     -0.232990
  H      -4.414405      5.156419     -0.729816
  H      -5.408357      3.912882     -1.531203
  H      -7.261193      2.779262     -0.503498
  H      -8.641938      0.824667      0.171004
  H      -4.190716     -1.823148      5.356418
  H      -4.123521      1.483521      2.135475
  H      -7.200377     11.439853     -0.325031
  H      -5.724610     11.204065     -1.274403
  H      -7.314100     10.806510     -1.993293
  H      -5.269631     11.167331      1.067892
  H      -4.114900     10.630980      3.202255
  H      -4.852754      3.699532      3.399454
  H      -6.391103      7.037291      0.698385
  H     -13.562151     -2.606956      2.511505
  H     -12.460113     -1.733001      1.400787
  H     -13.684329     -0.838141      2.302845
  H     -11.969666      0.647272      1.743091
  H     -10.455083      2.669986      1.803314
  H      -6.713910      2.303539      7.081649
  H     -10.044647     -0.965630      5.205461
  N      -1.992255      1.378224      3.429708
87
Coordinates from ORCA-job orca E -6668.828788019541
  N      -3.030908     -0.043721      5.663192
  Mo     -3.268570      1.663478      4.469107
  N      -4.955148      2.329120      5.972220
  C      -4.348450      3.162201      6.995750
  C      -2.993292      2.593572      7.409734
  N      -2.068367      2.232663      6.266306
  C      -1.222930      1.061096      6.669855
  C      -2.088752     -0.203645      6.736831
  C      -1.185552      3.372370      5.846055
  C      -2.010747      4.445147      5.152121
  N      -3.064086      3.750675      4.432720
  H      -1.453352     -1.094723      6.595799
  H      -2.609730     -0.309182      7.705482
  H      -0.461648      0.940347      5.889151
  H      -0.723562      1.276232      7.628385
  H      -2.456624      5.157971      5.863573
  H      -1.376708      5.030372      4.466663
  H      -0.647458      3.761936      6.725226
  H      -0.459301      2.949207      5.140152
  H      -4.969020      3.209931      7.909847
  H      -4.244970      4.198547      6.636015
  H      -3.178363      1.667739      7.966382
  H      -2.449044      3.286630      8.072332
  C      -5.236393      4.404641     -0.627986
  C      -4.738967      3.408195      0.388523
  O      -3.599619      3.533492      0.918547
  C      -5.627794      2.259764      0.766663
  C      -6.875796      2.045514      0.173018
  C      -7.647385      0.960861      0.539763
  C      -7.185275      0.097196      1.524411
  F      -7.972158     -0.928603      1.866123
  C      -5.948881      0.288976      2.172487
  C      -5.479541     -0.622360      3.260317
  O      -5.935516     -1.772985      3.456662
  N      -4.449063     -0.096846      4.057483
  C      -3.919595     -0.793793      5.076007
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  O      -7.142945      8.426298     -1.138015
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  C      -4.565041      9.884664      2.607028
  C      -4.537292      8.574990      3.093354
  F      -3.893487      8.377519      4.259658
  C      -5.176139      7.510865      2.434869
  C      -5.176403      6.068837      2.864634
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  C     -10.105924     -0.154485      4.467109
  H      -6.166829      4.874613     -0.264808
  H      -4.466022      5.177609     -0.777858
  H      -5.461976      3.911277     -1.591679
  H      -7.247731      2.733510     -0.585496
  H      -8.622329      0.771382      0.090313
  H      -4.213084     -1.815275      5.341497
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  H      -5.751388     11.192773     -1.276386
  H      -7.358177     10.784477     -1.949195
  H      -5.252798     11.184431      1.050926
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  H      -4.839912      3.719080      3.404194
  H      -6.388131      7.020607      0.741270
  H     -13.550575     -2.628314      2.557775
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  H     -10.472541      2.540368      1.760801
  H      -6.720969      2.312180      7.082907
  H     -10.015534     -0.898802      5.252979
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87
Coordinates from ORCA-job orca E -6668.830459699540
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  N      -4.954153      2.319154      5.948668
  C      -4.350513      3.162840      6.964088
  C      -2.994410      2.599433      7.384609
  N      -2.069172      2.228963      6.244581
  C      -1.219822      1.062288      6.659514
  C      -2.083815     -0.196873      6.737305
  C      -1.189999      3.365647      5.818162
  C      -2.019115      4.432323      5.117502
  N      -3.072250      3.731321      4.404296
  H      -1.452935     -1.087265      6.608662
  H      -2.601122     -0.289046      7.702543
  H      -0.456255      0.934925      5.882237
  H      -0.723469      1.284160      7.616140
  H      -2.465766      5.150942      5.824326
  H      -1.387451      5.013665      4.426786
  H      -0.654353      3.761311      6.694654
  H      -0.461968      2.939206      5.117534
  H      -4.970746      3.218511      7.876489
  H      -4.248188      4.196192      6.595360
  H      -3.174803      1.677658      7.949376
  H      -2.451600      3.297676      8.038644
  C      -5.079904      4.390047     -0.587910
  C      -4.608691      3.377242      0.425986
  O      -3.492531      3.451959      0.961437
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  C      -6.790240      2.074326      0.183308
  C      -7.601105      0.993865      0.543159
  C      -7.173001      0.103668      1.523904
  F      -7.997594     -0.910741      1.852300
  C      -5.936018      0.265974      2.179133
  C      -5.487561     -0.651226      3.261441
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  C      -6.769381     10.836455     -1.060377
  C      -6.632400      9.410484     -0.576021
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  C      -4.664883      9.866143      2.680173
  C      -4.620783      8.546448      3.131562
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  N      -4.104059      5.650481      3.561660
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  O      -8.502678      0.584184      6.678935
  N      -6.958196      1.431150      5.158821
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  C     -10.119946     -0.179186      4.489099
  H      -6.006630      4.873987     -0.248512
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  H      -4.215411     -1.845412      5.361250
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  H      -7.269564     11.459988     -0.305705
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  H      -7.347741     10.854898     -1.998827
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  H      -4.192549     10.638729      3.284769
  H      -4.853654      3.689479      3.379280
  H      -6.366062      7.048580      0.657789
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  H      -6.728876      2.313678      7.046719
  H     -10.039246     -0.910542      5.264819
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87
Coordinates from ORCA-job orca E -6668.829762070558
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  N      -4.964409      2.324071      5.957532
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  C      -2.988989      2.617507      7.375129
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  C      -2.073317     -0.180667      6.720121
  C      -1.203542      3.396968      5.789423
  C      -2.046892      4.457199      5.093404
  N      -3.105627      3.748183      4.393833
  H      -1.433852     -1.067302      6.585268
  H      -2.584549     -0.281510      7.692430
  H      -0.460191      0.968820      5.847055
  H      -0.709240      1.314081      7.586209
  H      -2.488757      5.174331      5.803052
  H      -1.426226      5.042667      4.395320
  H      -0.659397      3.798562      6.659578
  H      -0.481246      2.974115      5.080233
  H      -4.964725      3.222172      7.888388
  H      -4.259693      4.206757      6.600433
  H      -3.159001      1.694595      7.942465
  H      -2.443900      3.322425      8.024326
  C      -5.169185      4.407870     -0.554055
  C      -4.701837      3.390429      0.449333
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  C      -6.885329      2.053001      0.239603
  C      -7.665116      0.953577      0.600833
  C      -7.194264      0.069427      1.568751
  F      -7.979541     -0.962236      1.903127
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  C      -5.201406     10.183924      1.445028
  C      -4.553651      9.883008      2.636165
  C      -4.561968      8.572401      3.103975
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  C      -5.250318      6.083234      2.826849
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  N      -4.142841      5.670171      3.566220
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  C      -8.198155      0.948540      5.599161
  O      -8.493299      0.523543      6.755720
  N      -6.977535      1.438854      5.195333
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  C     -10.129919     -0.206660      4.459424
  H      -6.089735      4.890380     -0.194845
  H      -4.383579      5.175638     -0.700853
  H      -5.398592      3.923187     -1.521828
  H      -7.267697      2.752672     -0.502835
  H      -8.647850      0.777492      0.161078
  H      -4.184546     -1.821644      5.353680
  H      -4.143678      1.473908      2.143111
  H      -7.099572     11.522497     -0.317444
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  H      -7.234175     10.885697     -1.985480
  H      -5.184170     11.209375      1.080323
  H      -4.040855     10.650103      3.217823
  H      -4.896011      3.707505      3.389272
  H      -6.398467      7.087794      0.693826
  H     -13.564606     -2.696706      2.548754
  H     -12.493147     -1.828646      1.404216
  H     -13.699866     -0.918588      2.322140
  H     -11.996589      0.558718      1.751619
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  H      -6.719458      2.303196      7.083240
  H     -10.037329     -0.996438      5.252818
  N      -2.006041      1.380591      3.420362
87
Coordinates from ORCA-job orca E -6668.830264244236
  N      -3.023709     -0.044715      5.662672
  Mo     -3.271542      1.657799      4.455108
  N      -4.958117      2.329209      5.958419
  C      -4.354764      3.176462      6.974165
  C      -2.995182      2.616663      7.392800
  N      -2.072695      2.241940      6.248430
  C      -1.224166      1.075598      6.661760
  C      -2.084403     -0.189366      6.738742
  C      -1.192692      3.377482      5.814308
  C      -2.020947      4.445886      5.114011
  N      -3.079531      3.744972      4.406740
  H      -1.453747     -1.084264      6.616709
  H      -2.608084     -0.274402      7.704640
  H      -0.459474      0.949609      5.884921
  H      -0.730884      1.302587      7.621078
  H      -2.460890      5.168808      5.820573
  H      -1.389706      5.021964      4.418601
  H      -0.653149      3.779092      6.688737
  H      -0.465117      2.947603      5.112653
  H      -4.973305      3.232384      7.890426
  H      -4.255628      4.209653      6.601640
  H      -3.173887      1.698095      7.963824
  H      -2.451761      3.321442      8.044920
  C      -5.277674      4.386973     -0.591700
  C      -4.763034      3.379268      0.408961
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  C      -6.865142      2.007959      0.182523
  C      -7.631798      0.914579      0.550489
  C      -7.167374      0.053457      1.540015
  F      -7.955728     -0.977846      1.883298
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  C      -5.464383     -0.648179      3.280560
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  N      -4.439550     -0.116351      4.065058
  C      -3.911448     -0.803721      5.087737
  C      -5.177621      1.340143      1.764175
  C      -6.691564     10.845591     -1.036436
  C      -6.597982      9.414062     -0.539573
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  C      -4.592394      9.889555      2.648384
  C      -4.568859      8.573285      3.111015
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  C      -5.193521      6.071536      2.827126
  O      -6.106876      5.342716      2.431029
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  C      -5.852479      7.854773      1.243010
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  C      -9.345287      1.827405      3.471745
  F      -8.522086      2.882157      3.434747
  C      -9.212695      0.891107      4.457041
  C      -8.199514      0.982836      5.550632
  O      -8.527458      0.589188      6.691761
  N      -6.964448      1.444247      5.171620
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  C     -10.116181     -0.179289      4.466689
  H      -6.204011      4.846355     -0.228850
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  H      -5.501450      3.912175     -1.549787
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  H      -4.198536     -1.830611      5.363394
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  H      -7.157549     11.499632     -0.281393
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  H      -7.281601     10.863733     -1.952569
  H      -5.251352     11.213775      1.100792
  H      -4.100932     10.666847      3.234445
  H      -4.862494      3.715284      3.394562
  H      -6.362724      7.058055      0.698089
  H     -13.563152     -2.590264      2.581267
  H     -12.462293     -1.766815      1.428608
  H     -13.664263     -0.816015      2.326381
  H     -11.976610      0.626011      1.713348
  H     -10.420316      2.557232      1.744893
  H      -6.729705      2.321683      7.054005
  H     -10.043045     -0.936053      5.260559
  N      -1.974044      1.381984      3.436915
87
Coordinates from ORCA-job orca E -6668.830651933484
  N      -3.030708     -0.041179      5.667921
  Mo     -3.274904      1.651121      4.454730
  N      -4.954908      2.327570      5.954820
  C      -4.348192      3.176122      6.966123
  C      -2.990488      2.616160      7.383773
  N      -2.069066      2.238367      6.243940
  C      -1.221966      1.071084      6.661703
  C      -2.090916     -0.186531      6.744101
  C      -1.187791      3.370355      5.806651
  C      -2.015088      4.434883      5.102551
  N      -3.078247      3.737578      4.401182
  H      -1.460844     -1.079163      6.617968
  H      -2.611071     -0.273879      7.710218
  H      -0.460050      0.938528      5.883219
  H      -0.723473      1.294599      7.616756
  H      -2.453316      5.160296      5.806691
  H      -1.384171      5.007623      4.403555
  H      -0.648520      3.768696      6.679417
  H      -0.463233      2.937959      5.105088
  H      -4.966237      3.232833      7.880293
  H      -4.248227      4.208324      6.594246
  H      -3.169792      1.698302      7.955727
  H      -2.445142      3.319283      8.031546
  C      -5.152923      4.374325     -0.619825
  C      -4.667026      3.370890      0.393253
  O      -3.539717      3.465342      0.917780
  C      -5.583220      2.239917      0.769899
  C      -6.837094      2.041362      0.178138
  C      -7.626210      0.962345      0.547660
  C      -7.180042      0.089888      1.533192
  F      -7.979561     -0.927492      1.873608
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  C      -5.494035     -0.644132      3.270014
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  N      -4.460523     -0.115266      4.059535
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  C      -5.166492      1.336359      1.750364
  C      -6.713293     10.857902     -1.038951
  C      -6.589101      9.431071     -0.554251
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  C      -5.888859      9.170330      0.744544
  C      -5.273056     10.185313      1.489692
  C      -4.628917      9.885815      2.688657
  C      -4.589599      8.567748      3.139477
  F      -3.980681      8.343972      4.325742
  C      -5.186571      7.520008      2.426820
  C      -5.181139      6.069095      2.820924
  O      -6.087820      5.340636      2.415302
  N      -4.085476      5.670024      3.568413
  C      -4.052689      4.365086      3.771796
  C      -5.842245      7.860930      1.236337
  C     -13.016346     -1.740584      2.453058
  C     -12.019427     -1.509012      3.559885
  O     -11.940605     -2.318975      4.502375
  C     -11.122981     -0.320987      3.499475
  C     -11.257209      0.649841      2.505923
  C     -10.414464      1.746768      2.477783
  C      -9.409809      1.859964      3.430756
  F      -8.609323      2.964351      3.349359
  C      -9.227804      0.883807      4.474043
  C      -8.189010      0.973888      5.576486
  O      -8.475010      0.596776      6.699173
  N      -6.969587      1.438583      5.176541
  C      -6.236630      2.029645      6.111229
  C     -10.122838     -0.173852      4.482149
  H      -6.078578      4.859233     -0.254789
  H      -4.373177      5.131025     -0.761871
  H      -5.387586      3.891009     -1.589742
  H      -7.199347      2.734060     -0.579824
  H      -8.597767      0.786019      0.099662
  H      -4.220566     -1.829150      5.372901
  H      -4.136612      1.468820      2.115837
  H      -7.207246     11.487629     -0.284322
  H      -5.719274     11.286351     -1.217144
  H      -7.290644     10.878023     -1.974411
  H      -5.294312     11.217467      1.140359
  H      -4.156030     10.658674      3.292342
  H      -4.867759      3.718572      3.386268
  H      -6.330598      7.068318      0.672461
  H     -13.588317     -2.672587      2.656036
  H     -12.484439     -1.830191      1.491106
  H     -13.714776     -0.896046      2.366702
  H     -12.033931      0.565291      1.746396
  H     -10.514241      2.519526      1.732432
  H      -6.725475      2.333652      7.060415
  H     -10.037824     -0.886177      5.251125
  N      -1.980542      1.369198      3.437486
87
Coordinates from ORCA-job orca E -6668.829473965611
  N      -3.025400     -0.038781      5.656366
  Mo     -3.290704      1.649280      4.435765
  N      -4.966606      2.318789      5.939064
  C      -4.362265      3.176064      6.944931
  C      -2.997521      2.631193      7.359463
  N      -2.079544      2.254571      6.217586
  C      -1.221072      1.096457      6.638242
  C      -2.079415     -0.169970      6.731603
  C      -1.208105      3.392753      5.772143
  C      -2.048623      4.448138      5.067480
  N      -3.111642      3.738478      4.375578
  H      -1.442793     -1.059156      6.613666
  H      -2.596807     -0.254969      7.699985
  H      -0.461086      0.968883      5.857800
  H      -0.720683      1.328284      7.591180
  H      -2.487514      5.174232      5.770255
  H      -1.426162      5.023887      4.363163
  H      -0.666351      3.800459      6.639641
  H      -0.484278      2.963559      5.069782
  H      -4.976483      3.230799      7.861224
  H      -4.272608      4.208222      6.569145
  H      -3.164346      1.714591      7.937123
  H      -2.455769      3.344023      7.999945
  C      -5.114058      4.402283     -0.536442
  C      -4.652891      3.374837      0.454583
  O      -3.545156      3.451345      0.973545
  C      -5.574060      2.231824      0.806272
  C      -6.841196      2.029939      0.206684
  C      -7.630687      0.928612      0.556503
  C      -7.181323      0.043279      1.531555
  F      -7.982837     -0.987659      1.853789
  C      -5.947594      0.227418      2.189701
  C      -5.489554     -0.675872      3.275686
  O      -5.918462     -1.772977      3.497421
  N      -4.461334     -0.139261      4.052878
  C      -3.914177     -0.814948      5.085502
  C      -5.158833      1.316493      1.773941
  C      -6.636759     10.912751     -1.058469
  C      -6.565733      9.481082     -0.569184
  O      -7.069414      8.563898     -1.228924
  C      -5.874686      9.204019      0.733826
  C      -5.231903     10.207579      1.485430
  C      -4.598339      9.891595      2.688724
  C      -4.593757      8.570524      3.135606
  F      -3.991648      8.329427      4.322618
  C      -5.218031      7.534484      2.416290
  C      -5.242254      6.079815      2.802751
  O      -6.174699      5.366316      2.380809
  N      -4.139738      5.663641      3.550163
  C      -4.096698      4.359129      3.752622
  C      -5.865124      7.892668      1.223745
  C     -13.040699     -1.731844      2.452335
  C     -12.021301     -1.553823      3.580968
  O     -11.927280     -2.332752      4.483397
  C     -11.132530     -0.365418      3.512884
  C     -11.257770      0.609621      2.520812
  C     -10.405580      1.712452      2.499048
  C      -9.400107      1.814291      3.457582
  F      -8.594579      2.898684      3.391555
  C      -9.231019      0.847133      4.484587
  C      -8.198478      0.945590      5.580744
  O      -8.499296      0.563945      6.719503
  N      -6.973219      1.417998      5.171028
  C      -6.245770      2.012588      6.101435
  C     -10.130951     -0.221948      4.497884
  H      -6.031893      4.874712     -0.194479
  H      -4.351339      5.167870     -0.655921
  H      -5.318024      3.938429     -1.497460
  H      -7.210877      2.730318     -0.540638
  H      -8.606813      0.752002      0.102748
  H      -4.185448     -1.835923      5.368794
  H      -4.136652      1.451688      2.148911
  H      -7.109756     11.563987     -0.307788
  H      -5.624516     11.308185     -1.242027
  H      -7.215423     10.946250     -1.991927
  H      -5.223928     11.240341      1.138041
  H      -4.106767     10.653866      3.294968
  H      -4.911467      3.707977      3.376164
  H      -6.371402      7.111732      0.657107
  H     -13.597410     -2.621916      2.648903
  H     -12.558330     -1.827920      1.477078
  H     -13.725965     -0.869772      2.371792
  H     -12.027186      0.517774      1.768148
  H     -10.498269      2.498350      1.753237
  H      -6.736235      2.312895      7.052363
  H     -10.033327     -1.000843      5.318768
  N      -1.999148      1.373951      3.414154
87
Coordinates from ORCA-job orca E -6668.831218347361
  N      -3.036861     -0.040423      5.657182
  Mo     -3.298125      1.656663      4.443907
  N      -4.973456      2.328736      5.954036
  C      -4.364821      3.180437      6.962255
  C      -2.999841      2.629888      7.372887
  N      -2.085813      2.252344      6.225250
  C      -1.232027      1.090357      6.639414
  C      -2.090173     -0.177339      6.731369
  C      -1.211104      3.389145      5.778484
  C      -2.048544      4.451068      5.076986
  N      -3.116360      3.745418      4.387021
  H      -1.454581     -1.069071      6.610871
  H      -2.608184     -0.263228      7.701787
  H      -0.473887      0.964020      5.856306
  H      -0.730138      1.320925      7.593722
  H      -2.481145      5.178746      5.782587
  H      -1.425775      5.024737      4.371450
  H      -0.664752      3.796490      6.645678
  H      -0.489501      2.957270      5.073345
  H      -4.977465      3.235252      7.881652
  H      -4.272263      4.213513      6.587073
  H      -3.168675      1.713352      7.950507
  H      -2.454401      3.341358      8.014824
  C      -5.240265      4.380313     -0.575321
  C      -4.732814      3.369711      0.430191
  O      -3.635736      3.451552      0.929919
  C      -5.630647      2.232702      0.805307
  C      -6.888232      2.025365      0.214874
  C      -7.662473      0.931681      0.578678
  C      -7.196337      0.057481      1.557599
  F      -7.985420     -0.969083      1.894742
  C      -5.955502      0.247024      2.203192
  C      -5.485518     -0.655319      3.287967
  O      -5.936068     -1.777843      3.499958
  N      -4.463620     -0.126954      4.062833
  C      -3.922591     -0.805782      5.085331
  C      -5.190088      1.330097      1.777331
  C      -6.598652     10.897158     -1.049451
  C      -6.545393      9.466107     -0.551155
  O      -7.061001      8.545735     -1.194201
  C      -5.848947      9.197984      0.739796
  C      -5.190168     10.205291      1.470355
  C      -4.554669      9.898732      2.665001
  C      -4.562742      8.583271      3.123796
  F      -3.956777      8.349222      4.302792
  C      -5.201179      7.543798      2.423837
  C      -5.237722      6.094566      2.825377
  O      -6.173081      5.382436      2.418592
  N      -4.139671      5.675005      3.564739
  C      -4.101032      4.368609      3.765966
  C      -5.851129      7.892415      1.239436
  C     -12.967455     -1.810379      2.429687
  C     -11.982562     -1.577275      3.528534
  O     -11.906445     -2.395811      4.435764
  C     -11.098281     -0.355549      3.486768
  C     -11.224686      0.664649      2.494584
  C     -10.368798      1.771745      2.511981
  C      -9.367056      1.836399      3.495948
  F      -8.556967      2.896169      3.483359
  C      -9.217312      0.880737      4.470160
  C      -8.192111      0.968736      5.564467
  O      -8.496264      0.554999      6.716057
  N      -6.974831      1.444125      5.179750
  C      -6.248311      2.023167      6.113187
  C     -10.115178     -0.201600      4.459607
  H      -6.166574      4.858824     -0.192902
  H      -4.458781      5.144935     -0.735851
  H      -5.492394      3.896859     -1.549856
  H      -7.266664      2.717835     -0.537257
  H      -8.642046      0.749828      0.132262
  H      -4.196900     -1.827162      5.363722
  H      -4.161281      1.471829      2.141384
  H      -7.058295     11.561310     -0.302123
  H      -5.581745     11.281246     -1.244459
  H      -7.180066     10.928762     -1.972719
  H      -5.172914     11.234853      1.112259
  H      -4.050682     10.664677      3.256874
  H      -4.912919      3.719977      3.392294
  H      -6.371825      7.107849      0.687500
  H     -13.532380     -2.753300      2.610581
  H     -12.425841     -1.871196      1.478518
  H     -13.674953     -0.980802      2.361491
  H     -11.996441      0.600061      1.715951
  H     -10.457340      2.583722      1.773871
  H      -6.735416      2.313590      7.062188
  H     -10.029595     -0.971556      5.243608
  N      -2.008803      1.379311      3.420190
87
Coordinates from ORCA-job orca E -6668.829259071642
  N      -3.022876     -0.037656      5.668155
  Mo     -3.275271      1.654896      4.455452
  N      -4.953920      2.328667      5.959521
  C      -4.347458      3.182738      6.968835
  C      -2.984754      2.629989      7.382946
  N      -2.066753      2.249830      6.239015
  C      -1.216027      1.085203      6.655915
  C      -2.081410     -0.176400      6.744236
  C      -1.189088      3.383367      5.794236
  C      -2.021121      4.444815      5.089198
  N      -3.089556      3.743919      4.397160
  H      -1.447981     -1.070276      6.622266
  H      -2.601763     -0.261209      7.712590
  H      -0.456417      0.952816      5.875331
  H      -0.714902      1.313103      7.609697
  H      -2.454781      5.174220      5.792668
  H      -1.394207      5.014694      4.384645
  H      -0.645886      3.787427      6.663557
  H      -0.466143      2.949371      5.090613
  H      -4.963410      3.238047      7.886106
  H      -4.253531      4.215283      6.594828
  H      -3.157957      1.714384      7.960575
  H      -2.439406      3.340377      8.026126
  C      -5.245033      4.363857     -0.620722
  C      -4.741213      3.365090      0.382838
  O      -3.613210      3.474355      0.881396
  C      -5.622450      2.228153      0.777232
  C      -6.869848      2.015259      0.197100
  C      -7.639673      0.928827      0.575102
  C      -7.172312      0.064164      1.560757
  F      -7.959306     -0.962688      1.914273
  C      -5.940545      0.256934      2.197409
  C      -5.479503     -0.651884      3.287351
  O      -5.943081     -1.800227      3.496640
  N      -4.446349     -0.117435      4.069760
  C      -3.909277     -0.800441      5.095428
  C      -5.176983      1.333773      1.758994
  C      -6.652720     10.862315     -1.042158
  C      -6.552139      9.434277     -0.552402
  O      -7.017809      8.517067     -1.203288
  C      -5.868171      9.175591      0.746142
  C      -5.256226     10.191767      1.488937
  C      -4.626853      9.894028      2.687046
  C      -4.597772      8.576590      3.138909
  F      -4.001219      8.352481      4.324233
  C      -5.192262      7.528139      2.428519
  C      -5.192100      6.077292      2.823897
  O      -6.098222      5.348418      2.420338
  N      -4.100119      5.678399      3.569488
  C      -4.067190      4.371893      3.774266
  C      -5.833969      7.866900      1.238989
  C     -13.003820     -1.691189      2.387185
  C     -11.999716     -1.537187      3.537731
  O     -11.921126     -2.379981      4.480855
  C     -11.102274     -0.351687      3.500234
  C     -11.227734      0.635184      2.519501
  C     -10.384176      1.734554      2.514572
  C      -9.393337      1.838054      3.469004
  F      -8.594643      2.945816      3.413084
  C      -9.226827      0.866001      4.477060
  C      -8.202610      0.952823      5.578031
  O      -8.514231      0.554250      6.717023
  N      -6.970252      1.433792      5.184418
  C      -6.234364      2.025969      6.116280
  C     -10.115250     -0.207069      4.476850
  H      -6.165696      4.833375     -0.257864
  H      -4.489864      5.137720     -0.776002
  H      -5.472230      3.875377     -1.571077
  H      -7.249524      2.701990     -0.560878
  H      -8.617082      0.739769      0.135720
  H      -4.197002     -1.824642      5.378718
  H      -4.144042      1.481539      2.116488
  H      -7.145442     11.499777     -0.295724
  H      -5.652522     11.281343     -1.214086
  H      -7.217908     10.884569     -1.976809
  H      -5.268720     11.224222      1.136625
  H      -4.156275     10.667737      3.290068
  H      -4.881563      3.727192      3.395908
  H      -6.319328      7.072250      0.674197
  H     -13.575830     -2.601729      2.563726
  H     -12.499478     -1.770730      1.395741
  H     -13.680423     -0.817334      2.322274
  H     -11.998441      0.562808      1.750760
  H     -10.478146      2.525351      1.775248
  H      -6.721371      2.327276      7.063980
  H     -10.032778     -0.933284      5.238391
  N      -1.981284      1.378089      3.436074
87
Coordinates from ORCA-job orca E -6668.829992352833
  N      -3.037047     -0.040157      5.674217
  Mo     -3.283384      1.645601      4.445307
  N      -4.959413      2.332553      5.941528
  C      -4.354915      3.188680      6.945755
  C      -2.994973      2.635657      7.367158
  N      -2.075892      2.244329      6.230201
  C      -1.230716      1.079732      6.660214
  C      -2.100975     -0.173979      6.755007
  C      -1.193376      3.369081      5.781467
  C      -2.019421      4.429923      5.068908
  N      -3.090249      3.731073      4.379482
  H      -1.474258     -1.069037      6.645889
  H      -2.624012     -0.245957      7.718321
  H      -0.468128      0.939371      5.884228
  H      -0.733387      1.311346      7.613830
  H      -2.450688      5.165953      5.767358
  H      -1.389089      4.992620      4.361608
  H      -0.651911      3.775112      6.649176
  H      -0.470582      2.928055      5.084434
  H      -4.972189      3.250759      7.859405
  H      -4.257314      4.218186      6.565876
  H      -3.169660      1.724665      7.950669
  H      -2.449683      3.347116      8.003823
  C      -5.143764      4.376485     -0.584224
  C      -4.660244      3.359535      0.418136
  O      -3.524681      3.447092      0.949290
  C      -5.574772      2.225781      0.777228
  C      -6.831897      2.029292      0.172609
  C      -7.626293      0.944884      0.527639
  C      -7.186111      0.066396      1.512973
  F      -7.991337     -0.952132      1.839363
  C      -5.955072      0.242930      2.174297
  C      -5.505263     -0.663386      3.270719
  O      -5.958099     -1.774666      3.498282
  N      -4.466602     -0.131312      4.059310
  C      -3.932294     -0.815024      5.100020
  C      -5.163612      1.317521      1.754375
  C      -6.668492     10.913965     -1.038569
  C      -6.574423      9.480511     -0.558072
  O      -7.056901      8.571603     -1.224974
  C      -5.880049      9.201792      0.747197
  C      -5.258953     10.208095      1.510546
  C      -4.622313      9.893267      2.716209
  C      -4.593245      8.568050      3.154124
  F      -3.990205      8.327243      4.345915
  C      -5.194605      7.528511      2.423059
  C      -5.194767      6.072076      2.803711
  O      -6.107638      5.350874      2.384906
  N      -4.097754      5.664066      3.550871
  C      -4.066935      4.359872      3.753714
  C      -5.845629      7.885045      1.227658
  C     -13.013851     -1.776191      2.491558
  C     -12.017916     -1.515502      3.579058
  O     -11.926646     -2.313923      4.517671
  C     -11.131773     -0.319048      3.497160
  C     -11.261646      0.633774      2.501968
  C     -10.415244      1.719004      2.467682
  C      -9.406730      1.831245      3.422490
  F      -8.602311      2.911669      3.343188
  C      -9.231112      0.879097      4.464091
  C      -8.195104      0.978246      5.570851
  O      -8.486431      0.611891      6.692857
  N      -6.969255      1.435649      5.165793
  C      -6.240130      2.032806      6.099220
  C     -10.129124     -0.173049      4.482138
  H      -6.067847      4.847609     -0.231164
  H      -4.379099      5.135598     -0.709491
  H      -5.358876      3.912294     -1.551028
  H      -7.193614      2.725766     -0.582991
  H      -8.598804      0.771670      0.069594
  H      -4.221586     -1.844032      5.386731
  H      -4.139792      1.448651      2.131178
  H      -7.157405     11.554331     -0.281200
  H      -5.661659     11.324520     -1.212157
  H      -7.244381     10.945985     -1.979874
  H      -5.271031     11.244886      1.170516
  H      -4.147047     10.659000      3.333267
  H      -4.888999      3.716486      3.376237
  H      -6.338046      7.100233      0.650460
  H     -13.578444     -2.702985      2.706641
  H     -12.469198     -1.865349      1.546782
  H     -13.733987     -0.950930      2.392541
  H     -12.036481      0.539481      1.749587
  H     -10.516436      2.487175      1.713558
  H      -6.732428      2.339981      7.047971
  H     -10.023558     -0.942384      5.312349
  N      -1.986280      1.359789      3.428050
87
Coordinates from ORCA-job orca E -6668.829031946398
  N      -3.042318     -0.037567      5.653793
  Mo     -3.307510      1.652601      4.431222
  N      -4.981064      2.328956      5.937844
  C      -4.374997      3.187979      6.940772
  C      -3.008872      2.643885      7.353703
  N      -2.094727      2.259871      6.209077
  C      -1.239337      1.100874      6.630999
  C      -2.097597     -0.166440      6.730447
  C      -1.221892      3.394427      5.754626
  C      -2.061260      4.449975      5.047139
  N      -3.132401      3.741794      4.365620
  H      -1.461072     -1.058024      6.616880
  H      -2.617560     -0.247072      7.700559
  H      -0.481547      0.969988      5.848187
  H      -0.736922      1.336247      7.583395
  H      -2.492140      5.182892      5.748060
  H      -1.440307      5.018441      4.335807
  H      -0.675985      3.806536      6.618753
  H      -0.501002      2.959155      5.051894
  H      -4.987601      3.244950      7.859443
  H      -4.285830      4.219563      6.561268
  H      -3.174669      1.731288      7.938421
  H      -2.464524      3.361260      7.988647
  C      -5.172022      4.389166     -0.560075
  C      -4.684306      3.368804      0.440534
  O      -3.587199      3.444600      0.948317
  C      -5.599758      2.228581      0.807515
  C      -6.864404      2.022207      0.213832
  C      -7.651506      0.922578      0.574978
  C      -7.195758      0.043416      1.551254
  F      -7.992900     -0.986179      1.882995
  C      -5.956460      0.231570      2.200438
  C      -5.490167     -0.667624      3.282925
  O      -5.915679     -1.758870      3.504228
  N      -4.469493     -0.136443      4.055979
  C      -3.927598     -0.810343      5.082638
  C      -5.176118      1.319557      1.776949
  C      -6.557409     10.937968     -1.046725
  C      -6.513781      9.508115     -0.557737
  O      -7.022153      8.596284     -1.218285
  C      -5.838103      9.224698      0.743750
  C      -5.191032     10.220750      1.497410
  C      -4.571982      9.899154      2.699702
  C      -4.584931      8.580124      3.142503
  F      -3.995479      8.331299      4.328067
  C      -5.213276      7.551882      2.420298
  C      -5.253875      6.099801      2.803953
  O      -6.190411      5.395161      2.381854
  N      -4.155225      5.672313      3.545676
  C      -4.118480      4.366911      3.746496
  C      -5.846951      7.915583      1.229279
  C     -13.000342     -1.820627      2.467239
  C     -11.993321     -1.609098      3.585975
  O     -11.901146     -2.385164      4.476316
  C     -11.110842     -0.403634      3.527490
  C     -11.248025      0.602151      2.521654
  C     -10.398030      1.723015      2.508651
  C      -9.388904      1.812488      3.479773
  F      -8.586732      2.893250      3.434464
  C      -9.222000      0.851585      4.483787
  C      -8.189189      0.955868      5.573003
  O      -8.477941      0.560454      6.717600
  N      -6.980069      1.432619      5.171570
  C      -6.256659      2.021154      6.100069
  C     -10.116998     -0.236502      4.493998
  H      -6.095581      4.868613     -0.181961
  H      -4.385222      5.152652     -0.707520
  H      -5.416218      3.912817     -1.538582
  H      -7.236323      2.717837     -0.535801
  H      -8.629760      0.743439      0.127313
  H      -4.199597     -1.828272      5.362611
  H      -4.151530      1.456599      2.143108
  H      -7.027815     11.595032     -0.305820
  H      -5.538609     11.319603     -1.219549
  H      -7.123334     10.977532     -1.980603
  H      -5.169008     11.251904      1.152128
  H      -4.078022     10.655533      3.307974
  H      -4.937145      3.721566      3.375646
  H      -6.357479      7.141368      0.660664
  H     -13.553302     -2.734445      2.659395
  H     -12.498938     -1.901601      1.494304
  H     -13.698772     -0.973118      2.395947
  H     -12.023398      0.518201      1.756768
  H     -10.497486      2.529352      1.758353
  H      -6.745366      2.315614      7.049533
  H     -10.027403     -0.981993      5.273414
  N      -2.017379      1.374058      3.409237
87
Coordinates from ORCA-job orca E -6668.829498322406
  N      -3.022230     -0.033927      5.661282
  Mo     -3.291147      1.652128      4.446893
  N      -4.963120      2.322623      5.955991
  C      -4.356005      3.187809      6.957551
  C      -2.986892      2.647188      7.366879
  N      -2.076483      2.262597      6.218582
  C      -1.218515      1.105552      6.634715
  C      -2.075202     -0.162348      6.735663
  C      -1.206952      3.398322      5.759074
  C      -2.049889      4.452663      5.054918
  N      -3.123958      3.742019      4.378986
  H      -1.437249     -1.055456      6.618123
  H      -2.592360     -0.241992      7.708288
  H      -0.462668      0.974440      5.850619
  H      -0.713781      1.342907      7.584506
  H      -2.477638      5.185627      5.757056
  H      -1.431767      5.019587      4.339898
  H      -0.658466      3.812726      6.621536
  H      -0.486782      2.963840      5.053858
  H      -4.966537      3.245286      7.879199
  H      -4.270701      4.218826      6.574526
  H      -3.149426      1.736068      7.954976
  H      -2.441205      3.368194      8.000535
  C      -5.292042      4.364107     -0.561645
  C      -4.799852      3.356753      0.429108
  O      -3.700306      3.455197      0.916078
  C      -5.669726      2.219085      0.817879
  C      -6.920562      1.999888      0.237297
  C      -7.678374      0.903265      0.610732
  C      -7.194982      0.037561      1.591929
  F      -7.969901     -0.998535      1.940057
  C      -5.955612      0.239635      2.227320
  C      -5.477840     -0.661602      3.311531
  O      -5.937786     -1.799985      3.523949
  N      -4.450183     -0.124805      4.076087
  C      -3.904850     -0.797868      5.097949
  C      -5.206935      1.325791      1.793914
  C      -6.561087     10.916639     -1.053382
  C      -6.512582      9.480981     -0.557991
  O      -7.017209      8.559046     -1.206218
  C      -5.829726      9.211689      0.736954
  C      -5.186240     10.220465      1.476262
  C      -4.563028      9.911201      2.672770
  C      -4.569807      8.591159      3.125658
  F      -3.976923      8.354033      4.308371
  C      -5.194054      7.550408      2.417058
  C      -5.231829      6.096381      2.813622
  O      -6.169567      5.385431      2.408738
  N      -4.137853      5.674157      3.554032
  C      -4.109195      4.366456      3.762431
  C      -5.829759      7.901163      1.230074
  C     -12.967658     -1.766352      2.366074
  C     -11.984273     -1.575515      3.493976
  O     -11.897109     -2.426237      4.406499
  C     -11.099790     -0.369167      3.471430
  C     -11.223837      0.658167      2.493103
  C     -10.368782      1.755227      2.530679
  C      -9.379455      1.823529      3.508532
  F      -8.569935      2.905129      3.508592
  C      -9.225465      0.840942      4.482655
  C      -8.210810      0.921874      5.583880
  O      -8.540159      0.505455      6.737435
  N      -6.974487      1.410230      5.196225
  C      -6.239702      2.008272      6.120173
  C     -10.111964     -0.246907      4.464052
  H      -6.214215      4.828242     -0.212970
  H      -4.549458      5.146588     -0.704252
  H      -5.499626      3.879593     -1.508273
  H      -7.311941      2.685166     -0.517388
  H      -8.655326      0.709453      0.169978
  H      -4.182611     -1.815954      5.386024
  H      -4.168918      1.478765      2.147390
  H      -7.028620     11.578731     -0.307581
  H      -5.543129     11.302626     -1.233500
  H      -7.126567     10.952029     -1.982859
  H      -5.171836     11.254524      1.122257
  H      -4.070103     10.677591      3.273099
  H      -4.923369      3.722536      3.395010
  H      -6.337858      7.114224      0.667664
  H     -13.525189     -2.692460      2.530360
  H     -12.430351     -1.813828      1.409540
  H     -13.675647     -0.932630      2.303741
  H     -11.988841      0.597611      1.718098
  H     -10.442299      2.538347      1.831076
  H      -6.725215      2.309551      7.065782
  H     -10.023617     -1.009895      5.228314
  N      -2.000533      1.384659      3.424415
87
Coordinates from ORCA-job orca E -6668.830086214009
  N      -3.038376     -0.038675      5.678659
  Mo     -3.286102      1.644787      4.451925
  N      -4.960726      2.334634      5.948880
  C      -4.355251      3.193208      6.951309
  C      -2.994049      2.641444      7.371464
  N      -2.077090      2.247156      6.233245
  C      -1.231610      1.082392      6.661995
  C      -2.101714     -0.172641      6.759623
  C      -1.194749      3.371567      5.779019
  C      -2.022110      4.431314      5.064712
  N      -3.098649      3.732451      4.382528
  H      -1.472601     -1.067891      6.648632
  H      -2.624371     -0.246397      7.724611
  H      -0.471288      0.940982      5.883972
  H      -0.730804      1.315062      7.614271
  H      -2.448759      5.170937      5.762204
  H      -1.393653      4.989901      4.352633
  H      -0.650758      3.779986      6.644736
  H      -0.473842      2.927872      5.080836
  H      -4.972166      3.255882      7.865690
  H      -4.258552      4.222355      6.569905
  H      -3.167677      1.732168      7.958176
  H      -2.447570      3.355572      8.005590
  C      -5.190553      4.349952     -0.634333
  C      -4.680916      3.351608      0.378483
  O      -3.544956      3.449176      0.886304
  C      -5.595112      2.222412      0.767957
  C      -6.848149      2.023559      0.177856
  C      -7.639031      0.946142      0.549954
  C      -7.192096      0.075768      1.537334
  F      -7.992601     -0.938873      1.880230
  C      -5.962317      0.253828      2.184549
  C      -5.510428     -0.655972      3.279823
  O      -5.975119     -1.787542      3.502001
  N      -4.468282     -0.123922      4.066976
  C      -3.933875     -0.807823      5.105061
  C      -5.178401      1.321898      1.751701
  C      -6.644684     10.904392     -1.032078
  C      -6.547737      9.472597     -0.554416
  O      -7.010197      8.567889     -1.224749
  C      -5.869958      9.196381      0.753601
  C      -5.266314     10.203974      1.521050
  C      -4.642051      9.892254      2.727568
  C      -4.609704      8.568901      3.162955
  F      -4.019235      8.330412      4.356873
  C      -5.195256      7.527992      2.428459
  C      -5.192199      6.072912      2.809577
  O      -6.097868      5.348406      2.395475
  N      -4.099801      5.669283      3.555676
  C      -4.074336      4.364324      3.759583
  C      -5.832383      7.880931      1.230746
  C     -12.992819     -1.738027      2.447465
  C     -11.989360     -1.536199      3.576948
  O     -11.903571     -2.358533      4.523424
  C     -11.099742     -0.346896      3.516723
  C     -11.232708      0.606940      2.537828
  C     -10.394206      1.708061      2.506169
  C      -9.394039      1.822138      3.454422
  F      -8.606300      2.919122      3.375513
  C      -9.217454      0.877076      4.466214
  C      -8.184031      0.976688      5.563954
  O      -8.479773      0.596644      6.704727
  N      -6.964392      1.438949      5.172530
  C      -6.239535      2.035515      6.105744
  C     -10.106629     -0.185128      4.478047
  H      -6.117960      4.823394     -0.262706
  H      -4.422753      5.115676     -0.787139
  H      -5.429233      3.864484     -1.601933
  H      -7.209111      2.714813     -0.582551
  H      -8.614028      0.769733      0.102540
  H      -4.228747     -1.834408      5.394405
  H      -4.149733      1.454823      2.116290
  H      -7.146513     11.536300     -0.281870
  H      -5.640756     11.321891     -1.187793
  H      -7.203863     10.936638     -1.979357
  H      -5.281698     11.240458      1.182499
  H      -4.179144     10.659408      3.348717
  H      -4.897376      3.724624      3.384674
  H      -6.311275      7.093865      0.648008
  H     -13.561833     -2.662007      2.641774
  H     -12.475408     -1.823092      1.466101
  H     -13.686323     -0.880163      2.371265
  H     -12.012736      0.523903      1.777264
  H     -10.511786      2.524446      1.723083
  H      -6.731107      2.344767      7.050809
  H     -10.004655     -0.930132      5.274049
  N      -1.988854      1.361797      3.436782
87
Coordinates from ORCA-job orca E -6668.829956961840
  N      -3.047209     -0.037719      5.659558
  Mo     -3.307065      1.650938      4.428171
  N      -4.973448      2.338443      5.937003
  C      -4.363447      3.200659      6.934584
  C      -2.997593      2.655116      7.346772
  N      -2.087976      2.260362      6.203009
  C      -1.237395      1.097705      6.631661
  C      -2.104409     -0.163524      6.737344
  C      -1.210989      3.387492      5.740020
  C      -2.046284      4.443548      5.028396
  N      -3.126590      3.740495      4.356536
  H      -1.474823     -1.058392      6.631540
  H      -2.626045     -0.233851      7.705004
  H      -0.480767      0.957747      5.849156
  H      -0.732952      1.334447      7.583254
  H      -2.468598      5.184390      5.726956
  H      -1.424981      5.003464      4.310291
  H      -0.661711      3.800863      6.600815
  H      -0.493950      2.944641      5.037928
  H      -4.973702      3.262177      7.853956
  H      -4.273331      4.230350      6.551323
  H      -3.164555      1.746959      7.938096
  H      -2.449592      3.374566      7.974333
  C      -5.167682      4.379568     -0.578218
  C      -4.668451      3.363402      0.429573
  O      -3.525831      3.440747      0.949024
  C      -5.586344      2.224396      0.794930
  C      -6.854395      2.020763      0.196021
  C      -7.643626      0.927991      0.552367
  C      -7.195021      0.048992      1.531534
  F      -8.002504     -0.975638      1.861219
  C      -5.958400      0.232074      2.188064
  C      -5.510229     -0.668068      3.281755
  O      -5.957622     -1.767686      3.512744
  N      -4.478184     -0.138266      4.058717
  C      -3.939471     -0.814349      5.090074
  C      -5.167257      1.315018      1.766153
  C      -6.538035     10.951730     -1.048683
  C      -6.483661      9.522277     -0.567159
  O      -6.964998      8.621828     -1.240746
  C      -5.833439      9.231398      0.748511
  C      -5.220776     10.224487      1.525741
  C      -4.621876      9.898130      2.739920
  C      -4.621183      8.575425      3.171050
  F      -4.052190      8.322270      4.367703
  C      -5.216923      7.549481      2.426933
  C      -5.239558      6.096074      2.799968
  O      -6.156198      5.386167      2.370939
  N      -4.143666      5.675372      3.543412
  C      -4.111678      4.370893      3.741984
  C      -5.831603      7.917346      1.223790
  C     -12.999128     -1.844482      2.480099
  C     -12.002129     -1.614781      3.598338
  O     -11.917650     -2.401863      4.509882
  C     -11.122431     -0.390511      3.530198
  C     -11.262925      0.611833      2.516005
  C     -10.419302      1.721432      2.498146
  C      -9.411017      1.822746      3.471269
  F      -8.602379      2.897405      3.424622
  C      -9.237067      0.854361      4.503670
  C      -8.205747      0.958816      5.609409
  O      -8.488805      0.582608      6.721249
  N      -6.986795      1.437092      5.184610
  C      -6.250969      2.034459      6.106120
  C     -10.130180     -0.228562      4.511506
  H      -6.092273      4.840199     -0.214151
  H      -4.403242      5.147972     -0.717754
  H      -5.394222      3.912516     -1.549647
  H      -7.226735      2.716321     -0.554864
  H      -8.627028      0.752110      0.101068
  H      -4.216423     -1.833182      5.372812
  H      -4.145519      1.447976      2.137119
  H      -7.035182     11.595521     -0.314174
  H      -5.521551     11.345267     -1.194946
  H      -7.086103     10.992820     -1.997834
  H      -5.208100     11.258150      1.190746
  H      -4.154183     10.653492      3.365876
  H      -4.938792      3.729341      3.374220
  H      -6.315642      7.144040      0.636438
  H     -13.559396     -2.764774      2.672875
  H     -12.485463     -1.929940      1.517645
  H     -13.698340     -1.001721      2.399501
  H     -12.029868      0.508955      1.762515
  H     -10.508589      2.486893      1.764581
  H      -6.734556      2.336314      7.059407
  H     -10.043365     -0.974236      5.301160
  N      -2.016172      1.365207      3.402715
87
Coordinates from ORCA-job orca E -6668.831605919042
  N      -3.028792     -0.029690      5.648329
  Mo     -3.297900      1.656205      4.435129
  N      -4.985074      2.315557      5.930449
  C      -4.392897      3.178895      6.938696
  C      -3.022848      2.648250      7.358394
  N      -2.100988      2.269503      6.218163
  C      -1.240066      1.115877      6.638786
  C      -2.092587     -0.154197      6.730688
  C      -1.232393      3.408391      5.767609
  C      -2.074888      4.458198      5.056202
  N      -3.144695      3.746990      4.375267
  H      -1.449543     -1.044049      6.621154
  H      -2.620017     -0.237219      7.695689
  H      -0.477891      0.989803      5.860185
  H      -0.742810      1.350588      7.591094
  H      -2.509357      5.191140      5.754525
  H      -1.453720      5.026001      4.345988
  H      -0.692378      3.824234      6.633065
  H      -0.505590      2.976670      5.068364
  H      -5.012483      3.228566      7.852583
  H      -4.311571      4.210815      6.562027
  H      -3.183449      1.736022      7.944273
  H      -2.487405      3.372516      7.994708
  C      -5.209649      4.377170     -0.577758
  C      -4.748526      3.369069      0.417519
  O      -3.655364      3.466547      0.918411
  C      -5.637051      2.226008      0.793075
  C      -6.882154      2.006001      0.197137
  C      -7.647066      0.902274      0.558112
  C      -7.176183      0.031221      1.537043
  F      -7.954056     -1.007040      1.871331
  C      -5.939348      0.233115      2.184060
  C      -5.456227     -0.665704      3.265309
  O      -5.875608     -1.782401      3.469498
  N      -4.443977     -0.127574      4.043816
  C      -3.899381     -0.799887      5.071906
  C      -5.189431      1.326615      1.765260
  C      -6.495909     10.972756     -1.044827
  C      -6.493109      9.532849     -0.545536
  O      -7.035920      8.617746     -1.194035
  C      -5.811894      9.249084      0.751594
  C      -5.142818     10.247373      1.496810
  C      -4.525087      9.924534      2.698415
  C      -4.559126      8.601256      3.147326
  F      -3.967589      8.351231      4.332609
  C      -5.205338      7.569937      2.430420
  C      -5.259855      6.113262      2.818013
  O      -6.205820      5.413736      2.406542
  N      -4.165932      5.679942      3.559111
  C      -4.129215      4.372033      3.756398
  C      -5.839383      7.935351      1.241558
  C     -13.011302     -1.832037      2.518651
  C     -12.002940     -1.601513      3.605905
  O     -11.898517     -2.391212      4.527950
  C     -11.123217     -0.414578      3.527937
  C     -11.268540      0.568800      2.523281
  C     -10.421198      1.661298      2.498792
  C      -9.413445      1.767725      3.449406
  F      -8.625091      2.870308      3.371271
  C      -9.232249      0.814610      4.463517
  C      -8.199091      0.932126      5.535117
  O      -8.506727      0.552478      6.697104
  N      -6.980799      1.402499      5.151126
  C      -6.261124      1.999949      6.083850
  C     -10.115862     -0.263644      4.497094
  H      -6.132992      4.865117     -0.222542
  H      -4.430330      5.152322     -0.721521
  H      -5.427132      3.873625     -1.534777
  H      -7.262528      2.694458     -0.556545
  H      -8.617869      0.711156      0.109574
  H      -4.168827     -1.819216      5.353031
  H      -4.157863      1.477860      2.128776
  H      -6.944579     11.655982     -0.297553
  H      -5.462775     11.328575     -1.231624
  H      -7.065553     11.019746     -1.974637
  H      -5.105378     11.282420      1.146300
  H      -4.015609     10.682970      3.302648
  H      -4.942662      3.727401      3.381673
  H      -6.366506      7.158145      0.676132
  H     -13.561484     -2.744684      2.733957
  H     -12.494280     -1.918382      1.560934
  H     -13.728593     -0.995767      2.435695
  H     -12.052585      0.490813      1.761477
  H     -10.524723      2.450024      1.746482
  H      -6.756130      2.298347      7.027352
  H     -10.013042     -1.008641      5.292061
  N      -1.993582      1.397844      3.425074
87
Coordinates from ORCA-job orca E -6668.831696123268
  N      -3.041129     -0.042401      5.684754
  Mo     -3.291946      1.638040      4.444131
  N      -4.955276      2.344967      5.952940
  C      -4.339327      3.214084      6.943534
  C      -2.974811      2.664645      7.356881
  N      -2.070742      2.254607      6.212271
  C      -1.226946      1.090897      6.646795
  C      -2.098642     -0.163309      6.764535
  C      -1.189484      3.372728      5.735881
  C      -2.018912      4.429259      5.016164
  N      -3.106092      3.726514      4.353451
  H      -1.473701     -1.062358      6.664583
  H      -2.617744     -0.220112      7.734479
  H      -0.473257      0.939083      5.863296
  H      -0.719234      1.334603      7.595740
  H      -2.433435      5.180591      5.709159
  H      -1.395622      4.976236      4.289419
  H      -0.636176      3.791524      6.593640
  H      -0.475200      2.918419      5.036011
  H      -4.947273      3.285854      7.865892
  H      -4.245294      4.241121      6.550332
  H      -3.143383      1.763072      7.958263
  H      -2.420839      3.387593      7.977287
  C      -5.253744      4.334753     -0.593069
  C      -4.722349      3.323302      0.408639
  O      -3.613184      3.400592      0.901914
  C      -5.609928      2.197931      0.795019
  C      -6.864886      1.992672      0.207562
  C      -7.652847      0.909122      0.586475
  C      -7.199299      0.041804      1.578452
  F      -8.001142     -0.977807      1.929982
  C      -5.961120      0.228444      2.221037
  C      -5.507368     -0.673315      3.318248
  O      -5.979052     -1.803202      3.542843
  N      -4.469985     -0.139435      4.089166
  C      -3.937189     -0.815577      5.123026
  C      -5.178162      1.301792      1.779705
  C      -6.607064     10.936926     -1.026697
  C      -6.506612      9.505524     -0.563384
  O      -6.946652      8.601940     -1.252970
  C      -5.850825      9.219377      0.749217
  C      -5.269975     10.219869      1.535127
  C      -4.664797      9.897034      2.744399
  C      -4.628709      8.571301      3.164827
  F      -4.059827      8.319931      4.362244
  C      -5.193887      7.538307      2.412105
  C      -5.193328      6.079353      2.776753
  O      -6.104353      5.358249      2.344454
  N      -4.102199      5.664393      3.522626
  C      -4.085762      4.359191      3.735159
  C      -5.811451      7.902054      1.212060
  C     -12.982102     -1.755565      2.371266
  C     -11.994915     -1.561446      3.517558
  O     -11.926818     -2.387075      4.442202
  C     -11.100985     -0.355325      3.491198
  C     -11.213221      0.629861      2.515901
  C     -10.360241      1.744813      2.527422
  C      -9.372255      1.836589      3.507739
  F      -8.564434      2.921234      3.487545
  C      -9.223071      0.880777      4.493785
  C      -8.199292      0.970358      5.609924
  O      -8.507534      0.571568      6.770090
  N      -6.971764      1.446267      5.203705
  C      -6.233104      2.047049      6.122382
  C     -10.120019     -0.198576      4.475352
  H      -6.180694      4.790000     -0.221882
  H      -4.509158      5.100596     -0.738076
  H      -5.487769      3.876873     -1.558530
  H      -7.234756      2.680674     -0.553965
  H      -8.629639      0.727959      0.141887
  H      -4.235346     -1.843508      5.421270
  H      -4.146006      1.441414      2.140281
  H      -7.126682     11.550064     -0.286438
  H      -5.610713     11.365001     -1.154368
  H      -7.143564     10.976122     -1.980836
  H      -5.287904     11.258749      1.207408
  H      -4.220294     10.657361      3.379276
  H      -4.914039      3.723453      3.375525
  H      -6.275020      7.121088      0.615979
  H     -13.554302     -2.683222      2.540443
  H     -12.461302     -1.827335      1.392483
  H     -13.659247     -0.902502      2.305448
  H     -11.980478      0.554197      1.734668
  H     -10.443468      2.550674      1.782701
  H      -6.714767      2.362188      7.069181
  H     -10.036624     -0.953267      5.256989
  N      -2.003787      1.345204      3.423584
87
Coordinates from ORCA-job orca E -6668.830330903828
  N      -3.041492     -0.029284      5.668254
  Mo     -3.299836      1.653094      4.444748
  N      -4.970193      2.333352      5.946168
  C      -4.366274      3.191107      6.949265
  C      -3.000303      2.648496      7.362937
  N      -2.087228      2.258593      6.222374
  C      -1.235854      1.097210      6.645895
  C      -2.102375     -0.159941      6.747089
  C      -1.209113      3.384474      5.764610
  C      -2.040547      4.439965      5.051593
  N      -3.122965      3.741202      4.379355
  H      -1.469261     -1.053426      6.636695
  H      -2.624210     -0.236704      7.713087
  H      -0.479902      0.959833      5.864369
  H      -0.729758      1.328034      7.593794
  H      -2.462824      5.181608      5.748659
  H      -1.415737      4.996496      4.334928
  H      -0.663033      3.793947      6.626242
  H      -0.491539      2.941718      5.064817
  H      -4.981154      3.246404      7.863932
  H      -4.277627      4.221990      6.573034
  H      -3.166258      1.738601      7.950241
  H      -2.455236      3.366319      7.992717
  C      -5.164708      4.350211     -0.652228
  C      -4.687378      3.369332      0.376735
  O      -3.543002      3.486121      0.887754
  C      -5.622743      2.232439      0.775181
  C      -6.891253      2.026701      0.188071
  C      -7.662205      0.942927      0.550239
  C      -7.196910      0.072077      1.528823
  F      -7.969241     -0.950631      1.860162
  C      -5.974882      0.254984      2.178775
  C      -5.511903     -0.657061      3.266140
  O      -5.961149     -1.789135      3.476795
  N      -4.474062     -0.122421      4.056764
  C      -3.928294     -0.803181      5.091012
  C      -5.200704      1.330539      1.754761
  C      -6.544484     10.926935     -1.049142
  C      -6.505583      9.497562     -0.553467
  O      -7.000162      8.597707     -1.214829
  C      -5.848443      9.214098      0.762899
  C      -5.230460     10.212652      1.532630
  C      -4.624444      9.894684      2.746115
  C      -4.620959      8.572986      3.183558
  F      -4.043309      8.328014      4.381083
  C      -5.220090      7.540603      2.446738
  C      -5.230543      6.087484      2.826503
  O      -6.139976      5.370270      2.409998
  N      -4.134333      5.679579      3.569140
  C      -4.103357      4.374493      3.764098
  C      -5.843272      7.900401      1.244248
  C     -12.982404     -1.799748      2.493821
  C     -11.973434     -1.594762      3.614984
  O     -11.872037     -2.408388      4.548443
  C     -11.100609     -0.378737      3.530934
  C     -11.253947      0.606619      2.527622
  C     -10.426449      1.715582      2.489307
  C      -9.415514      1.815891      3.450889
  F      -8.623189      2.881879      3.396804
  C      -9.226186      0.857067      4.473449
  C      -8.196751      0.961538      5.567104
  O      -8.492612      0.578155      6.682758
  N      -6.973294      1.439738      5.168087
  C      -6.248795      2.031901      6.104185
  C     -10.107989     -0.212870      4.486801
  H      -6.084731      4.841524     -0.295307
  H      -4.381591      5.114562     -0.813968
  H      -5.396194      3.833964     -1.604498
  H      -7.264624      2.716667     -0.568199
  H      -8.637799      0.762522      0.102565
  H      -4.202246     -1.823252      5.372374
  H      -4.172321      1.465902      2.119170
  H      -7.033229     11.587919     -0.310642
  H      -5.518961     11.307148     -1.204450
  H      -7.096678     10.964394     -2.000440
  H      -5.219939     11.246517      1.191791
  H      -4.151910     10.655650      3.368563
  H      -4.930891      3.735248      3.390255
  H      -6.330983      7.121416      0.659100
  H     -13.538231     -2.715569      2.692698
  H     -12.467354     -1.880189      1.520974
  H     -13.694396     -0.952508      2.414349
  H     -12.024617      0.507258      1.784650
  H     -10.537594      2.495349      1.740798
  H      -6.740572      2.331356      7.052881
  H     -10.006415     -0.950927      5.273001
  N      -2.000425      1.380223      3.429240
87
Coordinates from ORCA-job orca E -6668.831488889786
  N      -3.042067     -0.033177      5.647876
  Mo     -3.307951      1.653228      4.422237
  N      -4.991925      2.324250      5.918322
  C      -4.397097      3.193794      6.920584
  C      -3.027685      2.663081      7.342301
  N      -2.107436      2.273929      6.203786
  C      -1.249206      1.118083      6.634050
  C      -2.106755     -0.151370      6.732844
  C      -1.236478      3.408453      5.744652
  C      -2.076673      4.456148      5.025558
  N      -3.152276      3.745620      4.352383
  H      -1.466154     -1.043057      6.631357
  H      -2.637061     -0.226986      7.697742
  H      -0.487704      0.984168      5.854962
  H      -0.750332      1.357619      7.587466
  H      -2.506397      5.197181      5.719095
  H      -1.455286      5.016430      4.308836
  H      -0.695428      3.828586      6.608195
  H      -0.510896      2.970193      5.047536
  H      -5.015016      3.248972      7.835948
  H      -4.315198      4.224382      6.537831
  H      -3.189811      1.755776      7.935981
  H      -2.490302      3.391440      7.971803
  C      -5.232362      4.398935     -0.555410
  C      -4.709154      3.374975      0.431709
  O      -3.576732      3.463584      0.938744
  C      -5.589978      2.223852      0.794373
  C      -6.836540      2.004272      0.193934
  C      -7.617450      0.898444      0.551478
  C      -7.161914      0.023376      1.528587
  F      -7.976677     -1.012882      1.868326
  C      -5.921328      0.221978      2.178129
  C      -5.462178     -0.677366      3.263394
  O      -5.885227     -1.785463      3.476617
  N      -4.452227     -0.140874      4.043528
  C      -3.913915     -0.809099      5.072121
  C      -5.153478      1.317621      1.761495
  C      -6.456362     10.995411     -1.036585
  C      -6.453918      9.558270     -0.548167
  O      -6.983461      8.655678     -1.207088
  C      -5.792692      9.263720      0.755027
  C      -5.138650     10.253901      1.517011
  C      -4.537102      9.922809      2.723327
  C      -4.572179      8.598712      3.159822
  F      -3.996513      8.341255      4.349021
  C      -5.203681      7.575164      2.426357
  C      -5.255886      6.118820      2.800151
  O      -6.188627      5.422210      2.376084
  N      -4.165667      5.682535      3.540694
  C      -4.136325      4.375966      3.736554
  C      -5.822765      7.948430      1.233347
  C     -13.026926     -1.877265      2.537752
  C     -12.022366     -1.623283      3.626911
  O     -11.928644     -2.399933      4.556852
  C     -11.136272     -0.433930      3.547852
  C     -11.284558      0.535797      2.539261
  C     -10.438717      1.629920      2.504001
  C      -9.430838      1.765073      3.439197
  F      -8.645831      2.890459      3.331229
  C      -9.241638      0.813156      4.477069
  C      -8.200337      0.939667      5.553021
  O      -8.485442      0.581815      6.698437
  N      -6.992414      1.408227      5.150101
  C      -6.268601      2.012167      6.075716
  C     -10.124933     -0.274190      4.523156
  H      -6.160334      4.841620     -0.177657
  H      -4.481313      5.185376     -0.696617
  H      -5.457741      3.936518     -1.526881
  H      -7.215322      2.697080     -0.554798
  H      -8.603720      0.710325      0.105010
  H      -4.179885     -1.822075      5.351797
  H      -4.135017      1.465591      2.131551
  H      -6.920131     11.667971     -0.296478
  H      -5.423377     11.355737     -1.202466
  H      -7.012226     11.046642     -1.973728
  H      -5.099013     11.288865      1.176717
  H      -4.039392     10.675643      3.339730
  H      -4.958317      3.736415      3.366307
  H      -6.338496      7.177437      0.655450
  H     -13.585518     -2.801810      2.759060
  H     -12.512507     -1.977878      1.576408
  H     -13.732994     -1.035828      2.450364
  H     -12.072670      0.446709      1.777863
  H     -10.546357      2.402682      1.748835
  H      -6.760909      2.317192      7.019277
  H     -10.021044     -1.014397      5.327657
  N      -2.003554      1.384024      3.411569
87
Coordinates from ORCA-job orca E -6668.831236692257
  N      -3.032407     -0.039926      5.684136
  Mo     -3.293828      1.633665      4.439784
  N      -4.959278      2.335943      5.945910
  C      -4.348582      3.211675      6.933131
  C      -2.979265      2.674240      7.347050
  N      -2.075617      2.264520      6.202816
  C      -1.224400      1.108542      6.639572
  C      -2.088630     -0.150068      6.764157
  C      -1.201567      3.385769      5.719845
  C      -2.039468      4.434374      4.997496
  N      -3.126475      3.722875      4.342523
  H      -1.458510     -1.046949      6.671217
  H      -2.608375     -0.202979      7.733804
  H      -0.470689      0.959009      5.856000
  H      -0.716754      1.359340      7.585183
  H      -2.454606      5.187705      5.686988
  H      -1.420931      4.980151      4.266311
  H      -0.648731      3.813421      6.573917
  H      -0.485149      2.933079      5.022158
  H      -4.955961      3.282519      7.855495
  H      -4.261599      4.237339      6.536033
  H      -3.139191      1.775021      7.954027
  H      -2.429328      3.405308      7.962046
  C      -5.215523      4.305884     -0.588902
  C      -4.757746      3.303317      0.416841
  O      -3.678928      3.386160      0.919434
  C      -5.656146      2.181508      0.801419
  C      -6.904975      1.969166      0.202713
  C      -7.682238      0.878906      0.575553
  C      -7.221121      0.013498      1.570410
  F      -8.001051     -1.014501      1.908500
  C      -5.978088      0.209939      2.220579
  C      -5.494905     -0.685097      3.314272
  O      -5.939320     -1.802189      3.538882
  N      -4.462990     -0.146029      4.083938
  C      -3.922741     -0.818862      5.123049
  C      -5.214060      1.291182      1.786972
  C      -6.542918     11.009453     -1.028744
  C      -6.460535      9.567925     -0.573966
  O      -6.895943      8.666794     -1.283721
  C      -5.826549      9.264146      0.749840
  C      -5.249709     10.256443      1.556508
  C      -4.663184      9.915261      2.774996
  C      -4.641579      8.580158      3.184127
  F      -4.092086      8.309667      4.390289
  C      -5.204454      7.555194      2.411010
  C      -5.220815      6.088460      2.764359
  O      -6.145575      5.378542      2.318269
  N      -4.130387      5.656916      3.511742
  C      -4.110781      4.351078      3.725261
  C      -5.802635      7.937625      1.202303
  C     -12.985699     -1.784850      2.420722
  C     -11.992402     -1.582624      3.548061
  O     -11.913024     -2.381306      4.459069
  C     -11.107403     -0.376100      3.500563
  C     -11.220353      0.614633      2.507466
  C     -10.364490      1.720791      2.513612
  C      -9.372918      1.804879      3.502704
  F      -8.561572      2.884294      3.477953
  C      -9.226160      0.852824      4.498151
  C      -8.205786      0.954374      5.607819
  O      -8.519086      0.561680      6.765069
  N      -6.973452      1.427092      5.198249
  C      -6.236375      2.032079      6.116000
  C     -10.123844     -0.221147      4.488469
  H      -6.138726      4.807770     -0.240154
  H      -4.431082      5.060381     -0.729118
  H      -5.439921      3.807342     -1.548767
  H      -7.272831      2.652843     -0.563829
  H      -8.642524      0.692016      0.120470
  H      -4.219687     -1.854127      5.425734
  H      -4.171680      1.437074      2.146904
  H      -7.074554     11.621884     -0.292708
  H      -5.541504     11.431305     -1.132501
  H      -7.059625     11.063428     -1.994853
  H      -5.256167     11.301782      1.237524
  H      -4.223377     10.667667      3.424899
  H      -4.936767      3.713789      3.370153
  H      -6.262421      7.164952      0.591077
  H     -13.545802     -2.696027      2.605657
  H     -12.469940     -1.863287      1.456538
  H     -13.677890     -0.938372      2.343299
  H     -11.983700      0.532911      1.731874
  H     -10.442961      2.515381      1.769443
  H      -6.721351      2.347958      7.062507
  H     -10.043512     -0.974893      5.277789
  N      -2.000567      1.348986      3.422072
87
Coordinates from ORCA-job orca E -6668.832855862011
  N      -3.055824     -0.027599      5.665720
  Mo     -3.306989      1.657490      4.443792
  N      -4.974840      2.337896      5.949990
  C      -4.368425      3.198363      6.951174
  C      -3.002776      2.654191      7.363002
  N      -2.093146      2.258194      6.219701
  C      -1.249212      1.093388      6.642847
  C      -2.120480     -0.159021      6.746428
  C      -1.210593      3.378745      5.756612
  C      -2.036013      4.436591      5.040729
  N      -3.125243      3.742738      4.376054
  H      -1.491863     -1.056253      6.638002
  H      -2.644225     -0.229562      7.713172
  H      -0.494330      0.949637      5.860130
  H      -0.742984      1.323790      7.591199
  H      -2.450793      5.184775      5.735414
  H      -1.409650      4.984009      4.318195
  H      -0.662769      3.788936      6.617513
  H      -0.494300      2.930018      5.057020
  H      -4.982219      3.255485      7.868159
  H      -4.279071      4.229071      6.572504
  H      -3.170188      1.746973      7.954630
  H      -2.454301      3.373799      7.990248
  C      -5.229870      4.368855     -0.634840
  C      -4.683213      3.369539      0.370509
  O      -3.553582      3.465119      0.850541
  C      -5.586695      2.235412      0.774298
  C      -6.854248      2.034649      0.207009
  C      -7.637394      0.950740      0.586365
  C      -7.175144      0.077929      1.562774
  F      -7.968323     -0.940691      1.917375
  C      -5.950732      0.258034      2.194421
  C      -5.501627     -0.654243      3.278256
  O      -5.956302     -1.786493      3.483643
  N      -4.475198     -0.120740      4.061415
  C      -3.936113     -0.798006      5.090822
  C      -5.163726      1.331580      1.752722
  C      -6.537690     10.911805     -1.043250
  C      -6.527273      9.483701     -0.534796
  O      -7.067243      8.573521     -1.172449
  C      -5.845927      9.210667      0.765323
  C      -5.202123     10.214131      1.513744
  C      -4.581105      9.904549      2.715773
  C      -4.586449      8.587357      3.161862
  F      -3.992149      8.349684      4.348495
  C      -5.207122      7.550828      2.442787
  C      -5.224339      6.099748      2.826039
  O      -6.144128      5.382608      2.418000
  N      -4.127410      5.687574      3.565574
  C      -4.103941      4.380951      3.763061
  C      -5.846124      7.902220      1.253111
  C     -12.979829     -1.815395      2.454993
  C     -11.975412     -1.606710      3.579053
  O     -11.878557     -2.428617      4.513194
  C     -11.101765     -0.392163      3.515920
  C     -11.254023      0.590486      2.529371
  C     -10.427228      1.712182      2.503558
  C      -9.418557      1.813935      3.466688
  F      -8.628885      2.882922      3.428074
  C      -9.228868      0.856074      4.469791
  C      -8.194816      0.954114      5.570809
  O      -8.488732      0.552585      6.718604
  N      -6.977780      1.441116      5.176892
  C      -6.252591      2.035310      6.108792
  C     -10.107993     -0.219684      4.471987
  H      -6.152656      4.812049     -0.257227
  H      -4.497212      5.146058     -0.795862
  H      -5.464125      3.900533     -1.588463
  H      -7.233602      2.727147     -0.543511
  H      -8.624756      0.775363      0.157784
  H      -4.210529     -1.816982      5.373123
  H      -4.137668      1.466210      2.107404
  H      -6.991056     11.595547     -0.299682
  H      -5.505170     11.270656     -1.230107
  H      -7.108589     10.946433     -1.976138
  H      -5.186787     11.245337      1.165280
  H      -4.089731     10.668754      3.323373
  H      -4.934449      3.746881      3.392258
  H      -6.353180      7.119302      0.682402
  H     -13.537696     -2.742208      2.642800
  H     -12.467161     -1.889634      1.474965
  H     -13.676850     -0.969322      2.387718
  H     -12.027593      0.494787      1.778149
  H     -10.540390      2.507356      1.757569
  H      -6.741756      2.337348      7.054403
  H     -10.002936     -0.958368      5.249626
  N      -2.011129      1.380411      3.429046
87
Coordinates from ORCA-job orca E -6668.830971351943
  N      -3.045669     -0.031580      5.663753
  Mo     -3.306113      1.648491      4.423663
  N      -4.982862      2.340932      5.919568
  C      -4.383006      3.214337      6.914371
  C      -3.015127      2.679253      7.337272
  N      -2.099174      2.275834      6.201049
  C      -1.245899      1.117565      6.640282
  C      -2.110110     -0.145348      6.749777
  C      -1.223155      3.400982      5.732340
  C      -2.057894      4.448307      5.004747
  N      -3.141492      3.740034      4.340405
  H      -1.474104     -1.039719      6.655241
  H      -2.639058     -0.211116      7.714292
  H      -0.487571      0.972703      5.861016
  H      -0.742754      1.361332      7.590800
  H      -2.480054      5.200121      5.692689
  H      -1.434639      4.996651      4.280394
  H      -0.679771      3.823848      6.592916
  H      -0.501330      2.952292      5.038747
  H      -4.998790      3.278105      7.830077
  H      -4.297949      4.242259      6.525275
  H      -3.179551      1.777598      7.938599
  H      -2.472866      3.409110      7.958431
  C      -5.180492      4.347900     -0.607820
  C      -4.706895      3.342793      0.402780
  O      -3.563589      3.442394      0.927687
  C      -5.622567      2.203209      0.778106
  C      -6.884692      1.990125      0.175233
  C      -7.657706      0.899775      0.531367
  C      -7.193466      0.029783      1.513641
  F      -7.982653     -0.998511      1.844394
  C      -5.955126      0.220576      2.170781
  C      -5.490192     -0.685087      3.262285
  O      -5.932684     -1.812186      3.475741
  N      -4.463245     -0.144376      4.052046
  C      -3.924586     -0.814476      5.089251
  C      -5.189219      1.302554      1.754626
  C      -6.454673     11.017280     -1.027702
  C      -6.404706      9.581919     -0.566659
  O      -6.853668      8.699261     -1.265036
  C      -5.794765      9.271186      0.761416
  C      -5.214976     10.253087      1.571018
  C      -4.648138      9.908696      2.792950
  C      -4.647851      8.578643      3.200087
  F      -4.111943      8.306958      4.406705
  C      -5.213217      7.563136      2.424333
  C      -5.233076      6.102787      2.774419
  O      -6.136040      5.395778      2.323148
  N      -4.147438      5.678126      3.523246
  C      -4.123068      4.373592      3.724212
  C      -5.795362      7.948518      1.213156
  C     -13.018391     -1.847696      2.535315
  C     -12.010231     -1.617675      3.638701
  O     -11.922236     -2.410849      4.577966
  C     -11.119335     -0.429050      3.565216
  C     -11.261970      0.546703      2.557922
  C     -10.413084      1.639576      2.530208
  C      -9.411173      1.770139      3.467310
  F      -8.621814      2.893876      3.364609
  C      -9.231246      0.820642      4.497252
  C      -8.201206      0.950565      5.570153
  O      -8.492720      0.583960      6.698154
  N      -6.986632      1.431016      5.158434
  C      -6.258841      2.037519      6.080575
  C     -10.115383     -0.274013      4.540806
  H      -6.106467      4.831124     -0.246065
  H      -4.391926      5.116830     -0.751375
  H      -5.408428      3.850025     -1.578090
  H      -7.261222      2.679441     -0.580961
  H      -8.640898      0.714347      0.077625
  H      -4.195522     -1.832267      5.373734
  H      -4.162710      1.444520      2.125729
  H      -6.984473     11.642194     -0.302109
  H      -5.438465     11.418078     -1.125735
  H      -6.965069     11.074206     -1.996687
  H      -5.201432     11.293328      1.254092
  H      -4.205040     10.655624      3.444937
  H      -4.951268      3.737495      3.357593
  H      -6.256407      7.182800      0.598843
  H     -13.584379     -2.770014      2.750202
  H     -12.502474     -1.944324      1.564075
  H     -13.721305     -0.997223      2.451667
  H     -12.049069      0.467285      1.787412
  H     -10.517359      2.413846      1.775627
  H      -6.747460      2.347605      7.025408
  H     -10.013589     -1.020717      5.348268
  N      -2.001282      1.368150      3.415527
87
Coordinates from ORCA-job orca E -6668.833938524847
  N      -3.037067     -0.037702      5.676121
  Mo     -3.302957      1.634960      4.432136
  N      -4.975718      2.328190      5.930902
  C      -4.373296      3.207266      6.920849
  C      -3.002265      2.678943      7.340272
  N      -2.093080      2.272159      6.200300
  C      -1.236805      1.118500      6.639360
  C      -2.097439     -0.145955      6.760659
  C      -1.221502      3.397851      5.720651
  C      -2.062404      4.441288      4.992896
  N      -3.148657      3.726746      4.338376
  H      -1.461069     -1.040017      6.669557
  H      -2.622279     -0.204802      7.727948
  H      -0.480659      0.973183      5.857482
  H      -0.731056      1.369305      7.586795
  H      -2.480929      5.195130      5.679441
  H      -1.443818      4.987375      4.262191
  H      -0.673629      3.828411      6.575893
  H      -0.500971      2.948050      5.026377
  H      -4.985243      3.274617      7.839881
  H      -4.290486      4.233670      6.524142
  H      -3.159263      1.779830      7.948094
  H      -2.458563      3.414697      7.955052
  C      -5.233188      4.343401     -0.557746
  C      -4.744115      3.325388      0.432373
  O      -3.626924      3.406782      0.939236
  C      -5.627165      2.193270      0.803847
  C      -6.864186      1.980970      0.201643
  C      -7.653688      0.886940      0.570854
  C      -7.206559      0.015677      1.559814
  F      -8.014974     -1.012236      1.901549
  C      -5.956081      0.208789      2.206055
  C      -5.478538     -0.689539      3.292788
  O      -5.903945     -1.800198      3.512128
  N      -4.457184     -0.149961      4.068237
  C      -3.916144     -0.818540      5.106171
  C      -5.188393      1.294924      1.779603
  C      -6.487163     11.028716     -1.024865
  C      -6.470491      9.586852     -0.549153
  O      -6.970655      8.690936     -1.232667
  C      -5.810599      9.279174      0.759668
  C      -5.178287     10.265755      1.544220
  C      -4.574537      9.921985      2.753248
  C      -4.587997      8.588372      3.171958
  F      -4.016368      8.317303      4.367053
  C      -5.200973      7.567862      2.417994
  C      -5.240665      6.103085      2.777191
  O      -6.174759      5.405862      2.345424
  N      -4.150433      5.662288      3.518205
  C      -4.133241      4.355637      3.721950
  C      -5.819400      7.953877      1.220784
  C     -12.996047     -1.856649      2.490840
  C     -11.993137     -1.621093      3.594065
  O     -11.895998     -2.401382      4.517449
  C     -11.121607     -0.404549      3.509578
  C     -11.257875      0.568587      2.504292
  C     -10.420081      1.678409      2.476119
  C      -9.415626      1.788010      3.451085
  F      -8.621115      2.886322      3.390847
  C      -9.239845      0.837894      4.474817
  C      -8.204814      0.950350      5.575162
  O      -8.496269      0.581654      6.716335
  N      -6.985821      1.411260      5.174011
  C      -6.255117      2.018476      6.095837
  C     -10.127215     -0.233434      4.485952
  H      -6.159962      4.814902     -0.194723
  H      -4.465288      5.115357     -0.695832
  H      -5.455326      3.863666     -1.525176
  H      -7.228952      2.669666     -0.558358
  H      -8.621375      0.703045      0.120015
  H      -4.200324     -1.844102      5.401069
  H      -4.155546      1.439834      2.142680
  H      -6.971148     11.685451     -0.283426
  H      -5.460889     11.401843     -1.165929
  H      -7.028919     11.086668     -1.976394
  H      -5.156127     11.308649      1.217957
  H      -4.093527     10.671267      3.386797
  H      -4.960463      3.720069      3.364619
  H      -6.320418      7.186238      0.625929
  H     -13.544327     -2.767787      2.701416
  H     -12.486269     -1.948194      1.532896
  H     -13.707340     -1.017713      2.402839
  H     -12.024484      0.461173      1.751338
  H     -10.519315      2.456065      1.723547
  H      -6.746224      2.333942      7.039273
  H     -10.033960     -0.972464      5.281424
  N      -1.998920      1.355995      3.422163
87
Coordinates from ORCA-job orca E -6668.836384813219
  N      -3.047126     -0.027912      5.671216
  Mo     -3.306471      1.646991      4.430786
  N      -4.978262      2.337708      5.931001
  C      -4.376678      3.215120      6.920883
  C      -3.006933      2.684481      7.340173
  N      -2.096967      2.276382      6.201145
  C      -1.245959      1.119464      6.639290
  C      -2.111677     -0.139670      6.757057
  C      -1.221181      3.397797      5.722995
  C      -2.055876      4.444115      4.995073
  N      -3.145980      3.736297      4.342061
  H      -1.478533     -1.036186      6.666267
  H      -2.639604     -0.197396      7.722838
  H      -0.489557      0.971311      5.858610
  H      -0.740930      1.365973      7.586463
  H      -2.470640      5.200759      5.680887
  H      -1.434455      4.985282      4.263689
  H      -0.673841      3.824532      6.578579
  H      -0.501713      2.945246      5.029396
  H      -4.989392      3.281481      7.838613
  H      -4.293262      4.241075      6.526588
  H      -3.166792      1.785758      7.947049
  H      -2.462369      3.418230      7.955339
  C      -5.181645      4.306060     -0.658264
  C      -4.691284      3.304982      0.353748
  O      -3.566589      3.389937      0.848267
  C      -5.600102      2.185551      0.757683
  C      -6.857831      1.979462      0.172577
  C      -7.646321      0.899025      0.555915
  C      -7.190748      0.034745      1.545733
  F      -7.990004     -0.983145      1.899057
  C      -5.949343      0.221779      2.186119
  C      -5.485810     -0.679014      3.278202
  O      -5.929342     -1.798603      3.495620
  N      -4.462776     -0.138601      4.060760
  C      -3.925090     -0.808132      5.098371
  C      -5.170712      1.292983      1.745179
  C      -6.463731     11.017665     -1.015437
  C      -6.422663      9.576290     -0.554791
  O      -6.883984      8.679680     -1.255707
  C      -5.807874      9.272577      0.773509
  C      -5.227770     10.263089      1.584814
  C      -4.659500      9.923648      2.808270
  C      -4.656976      8.590638      3.215074
  F      -4.120116      8.322887      4.424241
  C      -5.220795      7.566977      2.436387
  C      -5.240533      6.103506      2.784731
  O      -6.149540      5.393910      2.331900
  N      -4.152283      5.675573      3.530670
  C      -4.130224      4.369149      3.729597
  C      -5.804820      7.947489      1.224139
  C     -13.023317     -1.824991      2.518658
  C     -12.002751     -1.617707      3.618588
  O     -11.898599     -2.423997      4.537717
  C     -11.120731     -0.412115      3.543965
  C     -11.257963      0.565085      2.542986
  C     -10.414086      1.670051      2.515083
  C      -9.411203      1.778923      3.479119
  F      -8.615359      2.870805      3.417916
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  C      -8.200072      0.941217      5.588503
  O      -8.492688      0.565023      6.732968
  N      -6.983080      1.417411      5.179074
  C      -6.254389      2.028830      6.097497
  C     -10.122320     -0.248747      4.513034
  H      -6.099650      4.792315     -0.295835
  H      -4.408207      5.065718     -0.818394
  H      -5.417962      3.812397     -1.614309
  H      -7.227189      2.662040     -0.592317
  H      -8.626269      0.718347      0.114294
  H      -4.204120     -1.830176      5.388017
  H      -4.137242      1.427511      2.099743
  H      -6.989560     11.650648     -0.285231
  H      -5.443973     11.419104     -1.117552
  H      -6.974093     11.070595     -1.983006
  H      -5.217541     11.305933      1.267552
  H      -4.217887     10.675842      3.462195
  H      -4.961486      3.734733      3.370862
  H      -6.264717      7.175568      0.606824
  H     -13.582715     -2.745440      2.719308
  H     -12.524588     -1.901513      1.540353
  H     -13.723415     -0.977609      2.459622
  H     -12.035126      0.469866      1.782718
  H     -10.513201      2.451874      1.762286
  H      -6.742871      2.341938      7.041792
  H     -10.026142     -0.991303      5.307806
  N      -2.002802      1.368117      3.422369
87
Coordinates from ORCA-job orca E -6668.831716697863
  N      -3.059856     -0.027121      5.709899
  Mo     -3.289046      1.608696      4.413602
  N      -4.967237      2.362833      5.874397
  C      -4.367502      3.266609      6.840743
  C      -3.007196      2.737502      7.290540
  N      -2.090654      2.282186      6.174941
  C      -1.257434      1.131385      6.659262
  C      -2.138789     -0.111999      6.809241
  C      -1.197734      3.376319      5.668891
  C      -2.011967      4.405815      4.896968
  N      -3.105092      3.690834      4.257897
  H      -1.515060     -1.018227      6.756269
  H      -2.678755     -0.130957      7.770007
  H      -0.495283      0.948527      5.891804
  H      -0.758996      1.402759      7.602287
  H      -2.423846      5.191482      5.551137
  H      -1.376140      4.912265      4.153429
  H      -0.655626      3.825368      6.515431
  H      -0.475821      2.892669      4.999317
  H      -4.988762      3.368186      7.749044
  H      -4.270529      4.278167      6.414918
  H      -3.182085      1.861662      7.925712
  H      -2.460943      3.486121      7.885445
  C      -5.376592      4.404941     -0.432636
  C      -4.845975      3.407661      0.566984
  O      -3.759066      3.568655      1.125155
  C      -5.690429      2.207535      0.891541
  C      -6.922832      1.947478      0.265804
  C      -7.652544      0.811047      0.589284
  C      -7.169776     -0.058437      1.560883
  F      -7.913746     -1.129250      1.861691
  C      -5.961587      0.172410      2.235242
  C      -5.486526     -0.729569      3.319441
  O      -5.920435     -1.859175      3.535940
  N      -4.461074     -0.177281      4.091974
  C      -3.936065     -0.819330      5.151738
  C      -5.234178      1.301360      1.853898
  C      -6.401399     11.105710     -0.967065
  C      -6.333384      9.645210     -0.580976
  O      -6.735371      8.773613     -1.345844
  C      -5.755241      9.290053      0.749592
  C      -5.236474     10.252358      1.631313
  C      -4.699829      9.866442      2.853333
  C      -4.666814      8.515771      3.187742
  F      -4.160892      8.199570      4.397374
  C      -5.168694      7.519325      2.337516
  C      -5.150753      6.041939      2.612332
  O      -6.038473      5.330801      2.126778
  N      -4.085237      5.619265      3.392179
  C      -4.075672      4.317224      3.617391
  C      -5.723997      7.944716      1.128671
  C     -13.008823     -1.849006      2.519838
  C     -11.975258     -1.634441      3.608893
  O     -11.867571     -2.433713      4.542621
  C     -11.092621     -0.432799      3.516798
  C     -11.227213      0.520851      2.493463
  C     -10.385352      1.625960      2.444624
  C      -9.390838      1.762028      3.407756
  F      -8.601097      2.852657      3.327174
  C      -9.219430      0.838278      4.448402
  C      -8.195262      0.981258      5.543870
  O      -8.498141      0.628796      6.695397
  N      -6.971104      1.439609      5.130404
  C      -6.246883      2.071883      6.037309
  C     -10.101535     -0.244652      4.486152
  H      -6.351628      4.786865     -0.100963
  H      -4.670806      5.235394     -0.521043
  H      -5.519767      3.938674     -1.418140
  H      -7.318538      2.637805     -0.479154
  H      -8.613378      0.591238      0.118838
  H      -4.221944     -1.827460      5.468554
  H      -4.226604      1.487314      2.249650
  H      -6.978117     11.682425     -0.228411
  H      -5.390957     11.543573     -1.003655
  H      -6.871947     11.193325     -1.951383
  H      -5.250550     11.309656      1.370750
  H      -4.306083     10.595467      3.561426
  H      -4.910756      3.682085      3.263648
  H      -6.138466      7.194355      0.456356
  H     -13.570386     -2.769495      2.734016
  H     -12.521112     -1.934725      1.532147
  H     -13.704749     -0.999234      2.463909
  H     -12.001056      0.410409      1.729309
  H     -10.483166      2.391524      1.672880
  H      -6.741474      2.418672      6.966008
  H     -10.007556     -0.967205      5.297494
  N      -1.977903      1.283999      3.430058
87
Coordinates from ORCA-job orca E -6668.836526528647
  N      -3.082642     -0.028466      5.671019
  Mo     -3.321245      1.641450      4.420454
  N      -4.985920      2.356055      5.916842
  C      -4.376876      3.235628      6.900145
  C      -3.012049      2.695367      7.323356
  N      -2.106486      2.268295      6.187732
  C      -1.270022      1.104204      6.634257
  C      -2.151587     -0.142634      6.759982
  C      -1.217399      3.375473      5.701668
  C      -2.038812      4.425749      4.964814
  N      -3.139236      3.727048      4.319642
  H      -1.529602     -1.047889      6.678658
  H      -2.683042     -0.185381      7.724693
  H      -0.515065      0.941037      5.855200
  H      -0.762567      1.350925      7.579836
  H      -2.443111      5.194420      5.643476
  H      -1.410582      4.951167      4.227827
  H      -0.666339      3.802539      6.554528
  H      -0.502241      2.909161      5.012812
  H      -4.988990      3.313656      7.817266
  H      -4.284274      4.258032      6.498999
  H      -3.180761      1.803588      7.937925
  H      -2.459918      3.428871      7.931949
  C      -5.123636      4.324205     -0.654937
  C      -4.658856      3.322807      0.370421
  O      -3.540917      3.394743      0.876771
  C      -5.588878      2.215778      0.768169
  C      -6.848713      2.028338      0.177276
  C      -7.650413      0.955498      0.550291
  C      -7.208188      0.078960      1.536098
  F      -8.018512     -0.931910      1.878563
  C      -5.971358      0.248349      2.184779
  C      -5.526263     -0.660518      3.277662
  O      -5.987364     -1.774743      3.494477
  N      -4.496078     -0.133126      4.059014
  C      -3.966333     -0.803636      5.099777
  C      -5.177836      1.313878      1.754845
  C      -6.429624     11.044815     -1.010897
  C      -6.375530      9.598148     -0.570985
  O      -6.792408      8.703592     -1.301555
  C      -5.789425      9.284405      0.767593
  C      -5.250792     10.272233      1.609658
  C      -4.706661      9.923962      2.841127
  C      -4.686613      8.584986      3.225348
  F      -4.173344      8.305795      4.441886
  C      -5.209928      7.564672      2.416188
  C      -5.211649      6.096879      2.740767
  O      -6.114145      5.385361      2.279621
  N      -4.131940      5.672429      3.500727
  C      -4.118597      4.367220      3.706934
  C      -5.770653      7.952598      1.196212
  C     -13.010957     -1.893679      2.570294
  C     -11.967381     -1.680462      3.647776
  O     -11.833992     -2.491317      4.561069
  C     -11.107729     -0.460860      3.567622
  C     -11.269287      0.510254      2.564154
  C     -10.446322      1.630333      2.528716
  C      -9.442714      1.763685      3.485792
  F      -8.672350      2.871407      3.418900
  C      -9.244520      0.822550      4.506091
  C      -8.209587      0.960953      5.593516
  O      -8.492469      0.580979      6.740668
  N      -6.995313      1.438905      5.174699
  C      -6.263474      2.056139      6.086637
  C     -10.108655     -0.274648      4.531270
  H      -6.039697      4.824580     -0.308197
  H      -4.338739      5.071975     -0.808154
  H      -5.352559      3.829494     -1.611411
  H      -7.207037      2.719390     -0.585489
  H      -8.630654      0.789687      0.103629
  H      -4.254138     -1.821480      5.392942
  H      -4.146622      1.436062      2.118778
  H      -6.994072     11.655205     -0.290381
  H      -5.415408     11.468807     -1.070200
  H      -6.906213     11.102471     -1.995029
  H      -5.254613     11.320252      1.310261
  H      -4.297402     10.673736      3.518496
  H      -4.955968      3.739128      3.350280
  H      -6.198498      7.181047      0.554878
  H     -13.550828     -2.825184      2.774430
  H     -12.536233     -1.952120      1.578175
  H     -13.724123     -1.056405      2.539028
  H     -12.047970      0.400420      1.808085
  H     -10.564848      2.408213      1.773809
  H      -6.748910      2.377475      7.029736
  H      -9.993812     -1.011806      5.327259
  N      -2.018967      1.343299      3.416415
87
Coordinates from ORCA-job orca E -6668.836566989581
  N      -3.058281     -0.014396      5.679985
  Mo     -3.307920      1.644807      4.417004
  N      -4.982879      2.352150      5.906153
  C      -4.385320      3.245938      6.883748
  C      -3.015954      2.723135      7.314124
  N      -2.104324      2.294798      6.183927
  C      -1.259177      1.141087      6.641005
  C      -2.130575     -0.111972      6.773428
  C      -1.222959      3.405253      5.691741
  C      -2.050561      4.442780      4.943690
  N      -3.145493      3.731406      4.302578
  H      -1.500877     -1.012775      6.702552
  H      -2.665770     -0.150903      7.736254
  H      -0.501046      0.978803      5.864828
  H      -0.756033      1.398915      7.586058
  H      -2.461429      5.214979      5.614328
  H      -1.424241      4.965470      4.203086
  H      -0.678354      3.844003      6.542979
  H      -0.501490      2.939301      5.009346
  H      -5.000201      3.324566      7.799057
  H      -4.302290      4.266195      6.474963
  H      -3.176896      1.835305      7.936485
  H      -2.472299      3.467654      7.917053
  C      -5.203129      4.253046     -0.706345
  C      -4.716046      3.283642      0.338440
  O      -3.602087      3.390680      0.845462
  C      -5.621354      2.164901      0.754980
  C      -6.881907      1.950277      0.176190
  C      -7.663319      0.869068      0.567793
  C      -7.197904      0.009664      1.558184
  F      -7.986689     -1.014184      1.914630
  C      -5.957381      0.205434      2.193228
  C      -5.488077     -0.689525      3.287176
  O      -5.931748     -1.807619      3.513820
  N      -4.464256     -0.144383      4.063742
  C      -3.931526     -0.802295      5.110560
  C      -5.185487      1.279884      1.745704
  C      -6.348210     11.108570     -0.982632
  C      -6.283715      9.653129     -0.573346
  O      -6.670446      8.768980     -1.333359
  C      -5.748935      9.319274      0.782030
  C      -5.255317     10.295980      1.664196
  C      -4.758329      9.929188      2.910332
  C      -4.740644      8.583043      3.269734
  F      -4.274805      8.284111      4.500802
  C      -5.221004      7.573461      2.421167
  C      -5.226515      6.100570      2.724726
  O      -6.091344      5.386881      2.198020
  N      -4.151528      5.669895      3.488903
  C      -4.129031      4.363179      3.687767
  C      -5.734757      7.979475      1.186148
  C     -13.047375     -1.851864      2.571507
  C     -11.992108     -1.662771      3.641362
  O     -11.857760     -2.487490      4.540715
  C     -11.115201     -0.455567      3.565248
  C     -11.264004      0.521208      2.564955
  C     -10.424618      1.629015      2.532634
  C      -9.418788      1.745023      3.489636
  F      -8.630812      2.841111      3.425320
  C      -9.232671      0.797107      4.505934
  C      -8.190148      0.916635      5.588278
  O      -8.480344      0.566859      6.743090
  N      -6.980427      1.405054      5.169327
  C      -6.256433      2.036439      6.078072
  C     -10.111992     -0.287807      4.528643
  H      -6.133566      4.734165     -0.371417
  H      -4.437573      5.018299     -0.871639
  H      -5.415986      3.734189     -1.653617
  H      -7.258253      2.628606     -0.589224
  H      -8.644215      0.683138      0.131786
  H      -4.209637     -1.821668      5.409422
  H      -4.151256      1.420707      2.095619
  H      -6.949123     11.692734     -0.269525
  H      -5.340493     11.551478     -0.995625
  H      -6.790276     11.180545     -1.981875
  H      -5.258106     11.349785      1.384905
  H      -4.384863     10.669823      3.618113
  H      -4.962823      3.729873      3.332625
  H      -6.130458      7.217448      0.514268
  H     -13.594216     -2.779743      2.768696
  H     -12.583749     -1.901967      1.574715
  H     -13.752184     -1.006819      2.558992
  H     -12.043940      0.425614      1.809495
  H     -10.532063      2.410453      1.779912
  H      -6.746925      2.360236      7.017792
  H     -10.005850     -1.030094      5.320676
  N      -1.997383      1.351917      3.422214
87
Coordinates from ORCA-job orca E -6668.836824407699
  N      -3.096899     -0.003615      5.704728
  Mo     -3.323803      1.632928      4.408111
  N      -4.993424      2.385874      5.881585
  C      -4.388672      3.294943      6.840479
  C      -3.025103      2.768061      7.283963
  N      -2.117181      2.304728      6.164727
  C      -1.287229      1.150341      6.647365
  C      -2.174482     -0.088612      6.803600
  C      -1.221621      3.393514      5.650393
  C      -2.034739      4.424473      4.877434
  N      -3.139716      3.714374      4.252019
  H      -1.555848     -0.998544      6.755401
  H      -2.713935     -0.099553      7.764803
  H      -0.529842      0.962684      5.876210
  H      -0.782605      1.421397      7.587870
  H      -2.435486      5.217873      5.529200
  H      -1.400538      4.920695      4.125443
  H      -0.673894      3.844429      6.493223
  H      -0.504001      2.904035      4.980602
  H      -5.003925      3.399079      7.752983
  H      -4.295040      4.305348      6.410137
  H      -3.195755      1.896347      7.926168
  H      -2.474267      3.520478      7.870298
  C      -5.150060      4.172376     -0.752419
  C      -4.685451      3.222193      0.319740
  O      -3.578093      3.329345      0.839494
  C      -5.605382      2.116899      0.741509
  C      -6.862677      1.905356      0.153133
  C      -7.657739      0.837438      0.552229
  C      -7.209363     -0.012574      1.558841
  F      -8.010470     -1.023995      1.921720
  C      -5.973287      0.180261      2.202018
  C      -5.522348     -0.700329      3.314458
  O      -5.975214     -1.812327      3.554661
  N      -4.496559     -0.151593      4.085390
  C      -3.975572     -0.793989      5.147279
  C      -5.187039      1.241110      1.747188
  C      -6.339123     11.224705     -0.885999
  C      -6.259164      9.755868     -0.531899
  O      -6.620743      8.896410     -1.331422
  C      -5.732845      9.376821      0.814875
  C      -5.262645     10.325101      1.739627
  C      -4.773658      9.917090      2.975975
  C      -4.741256      8.558481      3.282938
  F      -4.284320      8.216518      4.506202
  C      -5.198834      7.576431      2.391253
  C      -5.189406      6.093733      2.643601
  O      -6.063161      5.391387      2.116619
  N      -4.124023      5.653042      3.415500
  C      -4.116986      4.348386      3.629098
  C      -5.704266      8.022628      1.166874
  C     -13.029394     -1.913937      2.619398
  C     -11.968480     -1.699845      3.678960
  O     -11.819495     -2.511928      4.588056
  C     -11.107907     -0.482837      3.584911
  C     -11.265965      0.472230      2.565075
  C     -10.441293      1.590320      2.515106
  C      -9.442095      1.739639      3.473370
  F      -8.669928      2.845582      3.391406
  C      -9.247932      0.814624      4.508763
  C      -8.213262      0.971644      5.593145
  O      -8.500410      0.628739      6.751211
  N      -6.999067      1.440767      5.164468
  C      -6.269005      2.083039      6.060647
  C     -10.111652     -0.282664      4.549328
  H      -6.082336      4.665385     -0.441469
  H      -4.376980      4.928987     -0.922033
  H      -5.352158      3.634910     -1.691602
  H      -7.225858      2.577055     -0.624436
  H      -8.636456      0.655145      0.109823
  H      -4.263878     -1.805008      5.464158
  H      -4.155189      1.377881      2.106028
  H      -6.960007     11.771696     -0.160721
  H      -5.338469     11.682941     -0.865535
  H      -6.766664     11.328822     -1.888700
  H      -5.278045     11.388856      1.501597
  H      -4.418387     10.634661      3.716080
  H      -4.960239      3.720947      3.286129
  H      -6.081983      7.282568      0.461602
  H     -13.562219     -2.846993      2.830217
  H     -12.574106     -1.967741      1.618841
  H     -13.744942     -1.078002      2.605507
  H     -12.040736      0.352384      1.807730
  H     -10.556012      2.355311      1.746482
  H      -6.756740      2.430898      6.993200
  H      -9.998542     -1.008172      5.355675
  N      -2.011960      1.306541      3.425808
87
Coordinates from ORCA-job orca E -6668.836868895687
  N      -3.127153      0.001824      5.701682
  Mo     -3.343342      1.630314      4.392676
  N      -5.006517      2.401308      5.865131
  C      -4.396374      3.315429      6.815899
  C      -3.034121      2.786204      7.260920
  N      -2.131683      2.307844      6.143831
  C      -1.309009      1.151045      6.633640
  C      -2.205431     -0.079838      6.801442
  C      -1.229798      3.386364      5.618640
  C      -2.036616      4.415689      4.836481
  N      -3.149225      3.708949      4.220530
  H      -1.593644     -0.994796      6.762112
  H      -2.744993     -0.077671      7.762681
  H      -0.555236      0.952072      5.861857
  H      -0.800167      1.425726      7.570750
  H      -2.430226      5.219110      5.480205
  H      -1.399662      4.898622      4.078248
  H      -0.678757      3.841580      6.456967
  H      -0.515648      2.886034      4.953310
  H      -5.009444      3.428737      7.728755
  H      -4.299478      4.322197      6.377880
  H      -3.207425      1.921393      7.911740
  H      -2.478294      3.541496      7.838779
  C      -5.093179      4.170545     -0.752039
  C      -4.642765      3.202221      0.309973
  O      -3.525276      3.272496      0.814506
  C      -5.590767      2.123617      0.740788
  C      -6.860130      1.947538      0.166324
  C      -7.678885      0.899656      0.571167
  C      -7.242450      0.034631      1.570635
  F      -8.068433     -0.953143      1.942770
  C      -5.995465      0.194294      2.201561
  C      -5.554858     -0.692931      3.312505
  O      -6.023330     -1.797485      3.558116
  N      -4.524993     -0.149947      4.081514
  C      -4.009260     -0.788048      5.148802
  C      -5.186374      1.235020      1.740349
  C      -6.263539     11.276691     -0.875152
  C      -6.180133      9.802733     -0.543800
  O      -6.490533      8.953754     -1.375288
  C      -5.696601      9.405073      0.813652
  C      -5.276584     10.341951      1.773513
  C      -4.829644      9.917442      3.020271
  C      -4.789249      8.553843      3.302779
  F      -4.377492      8.194264      4.537272
  C      -5.197252      7.582664      2.375696
  C      -5.180554      6.096042      2.605489
  O      -6.028146      5.392841      2.038840
  N      -4.123961      5.652132      3.385366
  C      -4.125621      4.348444      3.600898
  C      -5.660506      8.044679      1.140644
  C     -13.012259     -1.995233      2.670084
  C     -11.938108     -1.768430      3.713555
  O     -11.768543     -2.577190      4.622405
  C     -11.099090     -0.537106      3.612237
  C     -11.277670      0.411220      2.589464
  C     -10.471964      1.542840      2.531817
  C      -9.471726      1.712884      3.485568
  F      -8.719324      2.832021      3.397494
  C      -9.258638      0.795601      4.524274
  C      -8.224312      0.977389      5.605126
  O      -8.500434      0.631109      6.764824
  N      -7.014260      1.447278      5.166376
  C      -6.280852      2.098906      6.053167
  C     -10.103077     -0.316155      4.572326
  H      -6.005250      4.690561     -0.425677
  H      -4.299690      4.903785     -0.930415
  H      -5.325100      3.642432     -1.689860
  H      -7.213063      2.629736     -0.606700
  H      -8.666955      0.744799      0.138905
  H      -4.302648     -1.795572      5.472047
  H      -4.147812      1.344252      2.089572
  H      -6.922973     11.802060     -0.168198
  H      -5.271333     11.747887     -0.802914
  H      -6.648554     11.393719     -1.893571
  H      -5.299659     11.409768      1.555261
  H      -4.514797     10.625743      3.787032
  H      -4.974358      3.726776      3.262416
  H      -5.998017      7.313246      0.406278
  H     -13.528519     -2.936301      2.887266
  H     -12.573077     -2.040417      1.661851
  H     -13.739375     -1.169042      2.670434
  H     -12.053272      0.275791      1.835244
  H     -10.602784      2.302624      1.760566
  H      -6.763922      2.452383      6.986025
  H      -9.975057     -1.036536      5.381326
  N      -2.030784      1.289021      3.416540
87
Coordinates from ORCA-job orca E -6668.836934166115
  N      -3.134626      0.004889      5.710809
  Mo     -3.340855      1.618627      4.381373
  N      -5.008090      2.405250      5.844139
  C      -4.400490      3.331242      6.785238
  C      -3.038814      2.808602      7.239334
  N      -2.135775      2.314911      6.130053
  C      -1.317366      1.161432      6.635069
  C      -2.218825     -0.063932      6.816499
  C      -1.230503      3.384891      5.592563
  C      -2.032421      4.404980      4.792688
  N      -3.147551      3.694228      4.185315
  H      -1.609982     -0.981376      6.793782
  H      -2.763069     -0.045979      7.774961
  H      -0.563852      0.950930      5.866199
  H      -0.808851      1.445932      7.569358
  H      -2.425089      5.219800      5.422385
  H      -1.391669      4.873288      4.028559
  H      -0.681895      3.851087      6.426434
  H      -0.514656      2.873920      4.937400
  H      -5.015456      3.454524      7.695502
  H      -4.303546      4.332952      6.335748
  H      -3.212898      1.952959      7.902030
  H      -2.483998      3.572118      7.807316
  C      -4.970540      4.123466     -0.777230
  C      -4.552208      3.163004      0.304904
  O      -3.446297      3.229009      0.834374
  C      -5.517941      2.095160      0.724874
  C      -6.778500      1.925581      0.129900
  C      -7.610027      0.882481      0.522263
  C      -7.195119      0.014869      1.529076
  F      -8.031406     -0.969988      1.886035
  C      -5.959441      0.170615      2.182465
  C      -5.540546     -0.712167      3.305349
  O      -6.012569     -1.815459      3.549374
  N      -4.518252     -0.165321      4.080840
  C      -4.012178     -0.791589      5.160245
  C      -5.137052      1.206812      1.733706
  C      -6.298886     11.314364     -0.823701
  C      -6.176481      9.834867     -0.530517
  O      -6.439045      9.000270     -1.392714
  C      -5.718678      9.414224      0.829084
  C      -5.355733     10.336241      1.826138
  C      -4.935066      9.891123      3.075133
  C      -4.865130      8.522031      3.322901
  F      -4.483266      8.139319      4.560570
  C      -5.215740      7.565281      2.357883
  C      -5.169342      6.074277      2.554691
  O      -5.990449      5.364796      1.957824
  N      -4.120337      5.635563      3.344887
  C      -4.125114      4.333543      3.565922
  C      -5.652478      8.046684      1.120726
  C     -13.081433     -1.940640      2.727260
  C     -11.985401     -1.735351      3.752245
  O     -11.810689     -2.552490      4.652633
  C     -11.132945     -0.513592      3.644923
  C     -11.308512      0.437288      2.624076
  C     -10.489455      1.559251      2.559978
  C      -9.479946      1.716539      3.506858
  F      -8.714427      2.826277      3.415184
  C      -9.269029      0.795472      4.542524
  C      -8.221765      0.965542      5.613329
  O      -8.494932      0.639953      6.779763
  N      -7.015227      1.433780      5.163807
  C      -6.280461      2.098761      6.039728
  C     -10.126322     -0.305480      4.596629
  H      -5.884461      4.655392     -0.476478
  H      -4.166778      4.847476     -0.946730
  H      -5.186337      3.585818     -1.713606
  H      -7.113614      2.607446     -0.651162
  H      -8.591547      0.732925      0.073790
  H      -4.306551     -1.796465      5.491583
  H      -4.103629      1.310475      2.100418
  H      -6.995687     11.797366     -0.122211
  H      -5.325957     11.816535     -0.709853
  H      -6.658857     11.447564     -1.849345
  H      -5.404039     11.408550      1.635574
  H      -4.665071     10.587138      3.869768
  H      -4.975737      3.713153      3.231942
  H      -5.944221      7.326372      0.355553
  H     -13.604460     -2.877210      2.946736
  H     -12.663622     -1.982365      1.710007
  H     -13.798125     -1.105556      2.749602
  H     -12.091169      0.311472      1.875796
  H     -10.616177      2.319762      1.788752
  H      -6.761446      2.460087      6.970660
  H     -10.000331     -1.028384      5.403658
  N      -2.019021      1.265301      3.422308
87
Coordinates from ORCA-job orca E -6668.837027407214
  N      -3.132864      0.010481      5.750504
  Mo     -3.319068      1.600766      4.389068
  N      -4.992743      2.419005      5.828983
  C      -4.389199      3.359462      6.758608
  C      -3.031359      2.842287      7.230086
  N      -2.125145      2.323741      6.135292
  C      -1.315969      1.174639      6.665204
  C      -2.226412     -0.041180      6.864820
  C      -1.210475      3.377881      5.581971
  C      -2.000291      4.385301      4.754228
  N      -3.118543      3.670829      4.156108
  H      -1.623223     -0.962657      6.866138
  H      -2.778002     -0.000099      7.818376
  H      -0.561210      0.945602      5.902960
  H      -0.809670      1.473159      7.596301
  H      -2.391310      5.217015      5.362370
  H      -1.350911      4.830967      3.983882
  H      -0.665877      3.858899      6.410016
  H      -0.492341      2.849362      4.943578
  H      -5.009828      3.499333      7.662574
  H      -4.286965      4.353279      6.292936
  H      -3.211473      2.000885      7.909211
  H      -2.477467      3.615693      7.785529
  C      -4.978085      4.024861     -0.842392
  C      -4.565576      3.106330      0.277860
  O      -3.460173      3.188366      0.807233
  C      -5.533121      2.054208      0.733749
  C      -6.802901      1.882174      0.160382
  C      -7.633074      0.848063      0.579402
  C      -7.205066     -0.010959      1.587923
  F      -8.035042     -0.995106      1.962987
  C      -5.959538      0.147516      2.221093
  C      -5.527097     -0.732000      3.342768
  O      -6.001906     -1.830712      3.598464
  N      -4.501499     -0.182808      4.111459
  C      -4.005819     -0.793519      5.204799
  C      -5.140992      1.177731      1.749560
  C      -6.391821     11.343974     -0.737953
  C      -6.214478      9.861576     -0.490196
  O      -6.476820      9.042696     -1.367611
  C      -5.743103      9.416642      0.856966
  C      -5.400547     10.320858      1.877515
  C      -4.968709      9.853961      3.114920
  C      -4.869540      8.480913      3.327385
  F      -4.476114      8.073133      4.553802
  C      -5.198238      7.541883      2.337764
  C      -5.122553      6.048340      2.501380
  O      -5.935807      5.336920      1.896032
  N      -4.080661      5.610783      3.299871
  C      -4.093746      4.310983      3.532484
  C      -5.645948      8.043613      1.113094
  C     -13.080287     -1.870528      2.674100
  C     -11.991404     -1.676903      3.708556
  O     -11.822689     -2.504566      4.600074
  C     -11.123953     -0.465117      3.608468
  C     -11.279207      0.487167      2.585735
  C     -10.447093      1.599837      2.528797
  C      -9.445078      1.745867      3.485460
  F      -8.666444      2.847711      3.401947
  C      -9.252912      0.821655      4.522510
  C      -8.207461      0.979404      5.597425
  O      -8.494664      0.680205      6.767060
  N      -6.996596      1.438912      5.151942
  C      -6.266073      2.115112      6.023061
  C     -10.123032     -0.269044      4.569107
  H      -5.888060      4.575006     -0.563457
  H      -4.169525      4.735940     -1.041659
  H      -5.196560      3.449936     -1.755808
  H      -7.146772      2.554912     -0.624727
  H      -8.621862      0.696610      0.147366
  H      -4.306244     -1.791325      5.550882
  H      -4.098610      1.275959      2.092468
  H      -7.096243     11.781415     -0.014211
  H      -5.436042     11.877624     -0.621443
  H      -6.769995     11.493993     -1.754653
  H      -5.473409     11.396311      1.714438
  H      -4.713112     10.535610      3.926677
  H      -4.949216      3.693833      3.206604
  H      -5.923013      7.336698      0.329369
  H     -13.609017     -2.806236      2.883691
  H     -12.656785     -1.907071      1.659216
  H     -13.793089     -1.032042      2.698289
  H     -12.056301      0.370119      1.830311
  H     -10.558399      2.361184      1.756226
  H      -6.752070      2.490214      6.945915
  H     -10.011959     -0.994297      5.376351
  N      -1.983986      1.223317      3.457879
87
Coordinates from ORCA-job orca E -6668.837191893275
  N      -3.158468      0.019153      5.765453
  Mo     -3.331159      1.594534      4.383702
  N      -4.997013      2.439604      5.819453
  C      -4.387282      3.387696      6.737124
  C      -3.031473      2.869044      7.212191
  N      -2.132389      2.329783      6.122113
  C      -1.331533      1.180042      6.663590
  C      -2.252299     -0.024899      6.880250
  C      -1.210333      3.369140      5.553289
  C      -1.992987      4.371195      4.712189
  N      -3.120020      3.659596      4.125935
  H      -1.657183     -0.951524      6.894578
  H      -2.803334      0.034335      7.833128
  H      -0.581748      0.935167      5.901424
  H      -0.819799      1.485298      7.589482
  H      -2.375719      5.215190      5.308428
  H      -1.340488      4.799247      3.934467
  H      -0.661577      3.857621      6.374154
  H      -0.496701      2.826392      4.921849
  H      -5.005762      3.541347      7.640287
  H      -4.280351      4.375481      6.259665
  H      -3.214819      2.038749      7.903971
  H      -2.471599      3.646967      7.755191
  C      -4.968152      3.965728     -0.885673
  C      -4.575608      3.081323      0.268327
  O      -3.482517      3.183819      0.819074
  C      -5.546066      2.034389      0.730158
  C      -6.811339      1.854732      0.149520
  C      -7.643870      0.825050      0.574457
  C      -7.221799     -0.023325      1.594186
  F      -8.050518     -1.007849      1.970816
  C      -5.980778      0.141782      2.233342
  C      -5.554515     -0.730985      3.363154
  O      -6.030179     -1.828615      3.621116
  N      -4.523800     -0.184373      4.126078
  C      -4.033823     -0.786388      5.226932
  C      -5.159710      1.168166      1.757379
  C      -6.362099     11.394110     -0.691859
  C      -6.195499      9.907818     -0.460787
  O      -6.447007      9.101573     -1.352924
  C      -5.730677      9.444408      0.882381
  C      -5.393780     10.334869      1.916649
  C      -4.968953      9.851951      3.150331
  C      -4.870891      8.476354      3.344686
  F      -4.481870      8.051334      4.566798
  C      -5.193554      7.550748      2.340827
  C      -5.121464      6.055689      2.489096
  O      -5.914622      5.352521      1.847628
  N      -4.078104      5.606489      3.279534
  C      -4.096337      4.305997      3.509247
  C      -5.634623      8.067967      1.120424
  C     -13.038899     -1.918773      2.676644
  C     -11.951582     -1.708570      3.709543
  O     -11.768905     -2.533547      4.600793
  C     -11.106066     -0.481228      3.611177
  C     -11.276181      0.467900      2.588077
  C     -10.464622      1.595813      2.532947
  C      -9.467676      1.759990      3.491711
  F      -8.710037      2.876763      3.410322
  C      -9.260984      0.839377      4.529409
  C      -8.221374      1.018336      5.606805
  O      -8.502052      0.704239      6.774115
  N      -7.007706      1.464970      5.156826
  C      -6.270457      2.142142      6.021247
  C     -10.111188     -0.266855      4.574199
  H      -5.882731      4.523908     -0.639610
  H      -4.156019      4.670609     -1.091656
  H      -5.169624      3.363188     -1.784834
  H      -7.151035      2.519866     -0.643968
  H      -8.629474      0.668200      0.137188
  H      -4.340189     -1.778605      5.583393
  H      -4.117601      1.266894      2.102243
  H      -7.073356     11.825450      0.028939
  H      -5.405563     11.922168     -0.557151
  H      -6.727539     11.558816     -1.710919
  H      -5.465408     11.412364      1.767104
  H      -4.717364     10.523004      3.972129
  H      -4.960314      3.695328      3.194221
  H      -5.909241      7.371977      0.326372
  H     -13.551147     -2.863767      2.885533
  H     -12.617685     -1.946018      1.660525
  H     -13.765692     -1.092513      2.704465
  H     -12.049402      0.336877      1.831167
  H     -10.589175      2.355506      1.760708
  H      -6.752157      2.528503      6.941782
  H      -9.989132     -0.990017      5.381509
  N      -1.991716      1.195759      3.467691
87
Coordinates from ORCA-job orca E -6668.837425376132
  N      -3.191263      0.032926      5.787475
  Mo     -3.338516      1.577266      4.366031
  N      -5.003818      2.464880      5.779652
  C      -4.393459      3.432403      6.676002
  C      -3.042257      2.918286      7.168473
  N      -2.145401      2.343732      6.095542
  C      -1.357855      1.198690      6.666545
  C      -2.292175      0.008945      6.908591
  C      -1.212138      3.360285      5.504362
  C      -1.982497      4.347090      4.633965
  N      -3.115902      3.633039      4.061117
  H      -1.706811     -0.923017      6.951383
  H      -2.848582      0.098925      7.855869
  H      -0.609536      0.927898      5.911856
  H      -0.845308      1.520419      7.586327
  H      -2.359583      5.210303      5.205638
  H      -1.322139      4.747449      3.848110
  H      -0.663494      3.865589      6.315004
  H      -0.499942      2.795753      4.890661
  H      -5.014496      3.610933      7.572761
  H      -4.279736      4.407731      6.174881
  H      -3.232592      2.108973      7.882855
  H      -2.478750      3.707331      7.691288
  C      -4.821215      3.887148     -0.911430
  C      -4.458523      2.994141      0.245043
  O      -3.360879      3.058425      0.792725
  C      -5.465371      1.984719      0.712771
  C      -6.736633      1.844368      0.133776
  C      -7.603031      0.845754      0.565053
  C      -7.210050     -0.008872      1.591178
  F      -8.073087     -0.958600      1.978635
  C      -5.965611      0.121303      2.231011
  C      -5.569867     -0.744173      3.376960
  O      -6.068317     -1.828904      3.647313
  N      -4.539339     -0.198595      4.139485
  C      -4.065736     -0.779486      5.259035
  C      -5.109340      1.113357      1.746084
  C      -6.390326     11.474610     -0.583394
  C      -6.211228      9.982596     -0.405867
  O      -6.414868      9.210487     -1.339084
  C      -5.760495      9.473877      0.925604
  C      -5.464573     10.328120      2.001679
  C      -5.051235      9.804986      3.222664
  C      -4.922777      8.425442      3.361656
  F      -4.545919      7.958994      4.572520
  C      -5.204626      7.534758      2.314916
  C      -5.100165      6.036930      2.407803
  O      -5.864003      5.341011      1.723598
  N      -4.066723      5.580638      3.207301
  C      -4.091304      4.281397      3.442691
  C      -5.635532      8.091243      1.108363
  C     -13.080548     -1.917927      2.749446
  C     -11.981067     -1.701017      3.768160
  O     -11.810674     -2.502059      4.683672
  C     -11.124734     -0.483965      3.640773
  C     -11.286306      0.441841      2.595345
  C     -10.464350      1.560651      2.513034
  C      -9.466646      1.738983      3.467854
  F      -8.697536      2.845771      3.358762
  C      -9.269094      0.842536      4.528092
  C      -8.229756      1.041487      5.602158
  O      -8.515353      0.763078      6.777232
  N      -7.014238      1.472839      5.142625
  C      -6.276768      2.171664      5.989460
  C     -10.128486     -0.255210      4.599106
  H      -5.706689      4.489016     -0.661184
  H      -3.979466      4.552425     -1.129915
  H      -5.058453      3.287474     -1.803599
  H      -7.054486      2.516059     -0.663343
  H      -8.593844      0.719981      0.129273
  H      -4.381605     -1.761615      5.634243
  H      -4.064314      1.179417      2.091740
  H      -7.129496     11.867298      0.131263
  H      -5.446181     12.009481     -0.398136
  H      -6.726923     11.675183     -1.605972
  H      -5.559132     11.408849      1.894663
  H      -4.831174     10.447369      4.075707
  H      -4.961593      3.675057      3.138074
  H      -5.878430      7.423603      0.281156
  H     -13.606097     -2.849460      2.985144
  H     -12.669346     -1.975889      1.730330
  H     -13.793634     -1.079427      2.764158
  H     -12.060729      0.299745      1.841331
  H     -10.582294      2.302563      1.722585
  H      -6.758103      2.579358      6.901007
  H     -10.013790     -0.959732      5.423847
  N      -1.987119      1.145568      3.482888
87
Coordinates from ORCA-job orca E -6668.837621581973
  N      -3.205269      0.044025      5.823558
  Mo     -3.328524      1.550057      4.355790
  N      -4.993834      2.483689      5.745106
  C      -4.383539      3.472087      6.617933
  C      -3.036033      2.966544      7.127829
  N      -2.142337      2.355867      6.073486
  C      -1.366051      1.219893      6.677400
  C      -2.312248      0.046098      6.949811
  C      -1.200578      3.348811      5.456603
  C      -1.961577      4.314745      4.554598
  N      -3.099733      3.594341      3.996571
  H      -1.735784     -0.889345      7.024984
  H      -2.873551      0.170370      7.890237
  H      -0.619652      0.921092      5.931510
  H      -0.852482      1.562281      7.589072
  H      -2.335159      5.196992      5.098628
  H      -1.294568      4.686715      3.760384
  H      -0.652437      3.875022      6.254179
  H      -0.488991      2.762921      4.862381
  H      -5.007082      3.677012      7.507224
  H      -4.263995      4.433208      6.091064
  H      -3.230867      2.180779      7.866890
  H      -2.469365      3.768472      7.627185
  C      -4.674818      3.779937     -0.934043
  C      -4.331963      2.872034      0.216114
  O      -3.229040      2.900147      0.756201
  C      -5.371697      1.904715      0.699181
  C      -6.651486      1.806491      0.130942
  C      -7.550932      0.843900      0.577283
  C      -7.182948     -0.014108      1.609729
  F      -8.078025     -0.925966      2.014871
  C      -5.932098      0.080664      2.243350
  C      -5.562984     -0.773030      3.406874
  O      -6.085837     -1.841252      3.695426
  N      -4.533571     -0.225190      4.167278
  C      -4.076650     -0.778989      5.307945
  C      -5.041892      1.032598      1.740626
  C      -6.504329     11.507096     -0.462025
  C      -6.275406     10.016042     -0.343420
  O      -6.460050      9.274121     -1.304516
  C      -5.828796      9.467908      0.973859
  C      -5.574982     10.287664      2.086708
  C      -5.160562      9.730402      3.292079
  C      -4.988266      8.351366      3.378134
  F      -4.612679      7.850541      4.575777
  C      -5.227769      7.493816      2.293205
  C      -5.074372      5.997496      2.330307
  O      -5.798433      5.303210      1.601878
  N      -4.050563      5.540680      3.140164
  C      -4.077543      4.243409      3.379978
  C      -5.662016      8.083482      1.103677
  C     -13.117293     -1.834841      2.753534
  C     -12.018961     -1.622871      3.774539
  O     -11.853396     -2.424605      4.690025
  C     -11.147512     -0.417102      3.639843
  C     -11.300062      0.507329      2.592085
  C     -10.465160      1.616294      2.504291
  C      -9.462915      1.784805      3.456257
  F      -8.681341      2.882958      3.342535
  C      -9.273411      0.888959      4.518738
  C      -8.231129      1.082370      5.591360
  O      -8.519980      0.816818      6.768445
  N      -7.009699      1.489753      5.126720
  C      -6.267913      2.200058      5.960158
  C     -10.146004     -0.197658      4.595097
  H      -5.524500      4.424801     -0.665997
  H      -3.806525      4.403968     -1.170250
  H      -4.959211      3.191299     -1.819703
  H      -6.950373      2.482562     -0.669795
  H      -8.548934      0.751121      0.149928
  H      -4.400880     -1.749783      5.705328
  H      -3.991626      1.061248      2.078280
  H      -7.261688     11.845071      0.261641
  H      -5.580534     12.065571     -0.247368
  H      -6.840730     11.737405     -1.478451
  H      -5.703081     11.368249      2.020570
  H      -4.972778     10.345557      4.172437
  H      -4.951553      3.638961      3.084290
  H      -5.871777      7.442282      0.247125
  H     -13.650649     -2.761297      2.991140
  H     -12.704536     -1.899381      1.735534
  H     -13.823982     -0.990874      2.763752
  H     -12.078163      0.371861      1.840640
  H     -10.576702      2.357372      1.712204
  H      -6.748575      2.630491      6.861699
  H     -10.039006     -0.900841      5.422137
  N      -1.961540      1.083725      3.514683
87
Coordinates from ORCA-job orca E -6668.837869913361
  N      -3.213180      0.057092      5.857930
  Mo     -3.314445      1.528544      4.349427
  N      -4.985111      2.498804      5.711545
  C      -4.379829      3.507380      6.563785
  C      -3.035987      3.012954      7.093534
  N      -2.140878      2.371260      6.059472
  C      -1.374360      1.246430      6.695771
  C      -2.328032      0.083925      6.990087
  C      -1.191600      3.343930      5.423337
  C      -1.944080      4.289784      4.493295
  N      -3.083523      3.562155      3.944647
  H      -1.756887     -0.851964      7.094286
  H      -2.896737      0.235528      7.921986
  H      -0.624760      0.924861      5.962589
  H      -0.865394      1.608441      7.602377
  H      -2.317564      5.186393      5.013193
  H      -1.270547      4.639632      3.694504
  H      -0.645997      3.889086      6.209831
  H      -0.478584      2.741236      4.847641
  H      -5.008748      3.736165      7.443362
  H      -4.255000      4.454591      6.013087
  H      -3.235029      2.249057      7.853973
  H      -2.469016      3.827025      7.572558
  C      -4.585819      3.686794     -0.964578
  C      -4.254696      2.784584      0.193357
  O      -3.149957      2.800994      0.730773
  C      -5.307863      1.838375      0.688114
  C      -6.589843      1.756566      0.122796
  C      -7.506320      0.815933      0.581923
  C      -7.152168     -0.036542      1.623314
  F      -8.060527     -0.930434      2.038398
  C      -5.900196      0.044871      2.256247
  C      -5.549084     -0.796807      3.434793
  O      -6.085345     -1.855388      3.733924
  N      -4.520540     -0.247028      4.193214
  C      -4.077895     -0.777157      5.351238
  C      -4.992769      0.974668      1.742375
  C      -6.609256     11.525434     -0.349778
  C      -6.373346     10.033168     -0.264929
  O      -6.575299      9.308996     -1.235898
  C      -5.894325      9.462308      1.031276
  C      -5.626200     10.262277      2.155048
  C      -5.179306      9.686005      3.339524
  C      -4.987110      8.307953      3.393023
  F      -4.579049      7.790295      4.572685
  C      -5.238290      7.469447      2.295117
  C      -5.059562      5.975812      2.293399
  O      -5.767678      5.287631      1.544292
  N      -4.038628      5.509879      3.099304
  C      -4.065727      4.212996      3.334362
  C      -5.706852      8.077858      1.128222
  C     -13.154708     -1.764126      2.752143
  C     -12.065928     -1.548415      3.782630
  O     -11.924047     -2.333255      4.716483
  C     -11.170863     -0.361849      3.630836
  C     -11.302780      0.549098      2.568842
  C     -10.447234      1.640941      2.466545
  C      -9.444702      1.804516      3.418997
  F      -8.642647      2.886104      3.290918
  C      -9.273824      0.921252      4.494987
  C      -8.229373      1.110084      5.566846
  O      -8.528297      0.874500      6.747555
  N      -7.001314      1.496856      5.101364
  C      -6.261669      2.223040      5.923518
  C     -10.167548     -0.146839      4.585450
  H      -5.413169      4.358700     -0.691915
  H      -3.703394      4.284016     -1.217364
  H      -4.898262      3.097244     -1.840022
  H      -6.877978      2.429405     -0.684535
  H      -8.506869      0.736581      0.157516
  H      -4.408741     -1.737965      5.766750
  H      -3.940949      0.985262      2.077856
  H      -7.352210     11.846721      0.396085
  H      -5.682427     12.081999     -0.143436
  H      -6.967712     11.774037     -1.354258
  H      -5.769133     11.342220      2.114039
  H      -4.980940     10.285589      4.228255
  H      -4.941432      3.609134      3.043164
  H      -5.926754      7.450975      0.263278
  H     -13.707420     -2.675735      3.002864
  H     -12.729269     -1.858435      1.741657
  H     -13.847050     -0.908560      2.733424
  H     -12.081679      0.416077      1.817655
  H     -10.542947      2.372122      1.663316
  H      -6.746973      2.673082      6.813039
  H     -10.076167     -0.839579      5.423190
  N      -1.930133      1.035900      3.552026
87
Coordinates from ORCA-job orca E -6668.838111754070
  N      -3.231393      0.072104      5.897506
  Mo     -3.303321      1.505573      4.345885
  N      -4.976218      2.521581      5.674921
  C      -4.373234      3.550118      6.503397
  C      -3.036353      3.063227      7.056886
  N      -2.140741      2.384155      6.047068
  C      -1.390461      1.270880      6.721237
  C      -2.355422      0.122825      7.036084
  C      -1.178722      3.330153      5.391845
  C      -1.917033      4.256551      4.431017
  N      -3.060651      3.525837      3.892413
  H      -1.792485     -0.814007      7.170878
  H      -2.932657      0.303801      7.957561
  H      -0.634325      0.922783      6.006803
  H      -0.889284      1.653286      7.623795
  H      -2.286386      5.169636      4.924366
  H      -1.235114      4.580031      3.628310
  H      -0.633720      3.893562      6.165855
  H      -0.466516      2.706359      4.838011
  H      -5.008106      3.809248      7.370186
  H      -4.237104      4.479969      5.926160
  H      -3.243465      2.324446      7.839497
  H      -2.465828      3.887481      7.513659
  C      -4.520892      3.607749     -0.987689
  C      -4.192935      2.702306      0.169094
  O      -3.083202      2.704394      0.696499
  C      -5.256579      1.775780      0.678322
  C      -6.538062      1.702250      0.111127
  C      -7.467716      0.779833      0.580757
  C      -7.126867     -0.061927      1.634843
  F      -8.044664     -0.942128      2.057447
  C      -5.876631      0.013590      2.271652
  C      -5.545886     -0.814283      3.467120
  O      -6.096544     -1.862898      3.775644
  N      -4.517749     -0.264894      4.224502
  C      -4.092200     -0.771027      5.400340
  C      -4.955026      0.925479      1.749003
  C      -6.731862     11.530381     -0.229979
  C      -6.485543     10.038376     -0.173514
  O      -6.725020      9.324574     -1.143435
  C      -5.952297      9.453998      1.095547
  C      -5.648357     10.241214      2.219277
  C      -5.152856      9.652693      3.377978
  C      -4.948041      8.275601      3.406205
  F      -4.492810      7.749332      4.564404
  C      -5.232076      7.449497      2.306333
  C      -5.040306      5.958461      2.270558
  O      -5.738681      5.279454      1.504692
  N      -4.017865      5.479359      3.065181
  C      -4.047158      4.182742      3.292304
  C      -5.747943      8.070678      1.166047
  C     -13.174318     -1.713193      2.746426
  C     -12.096180     -1.484342      3.785283
  O     -11.981128     -2.241364      4.745428
  C     -11.184350     -0.313136      3.613974
  C     -11.299672      0.578662      2.533898
  C     -10.429835      1.657252      2.414559
  C      -9.429377      1.825945      3.368169
  F      -8.612515      2.893883      3.222120
  C      -9.273830      0.961824      4.461409
  C      -8.230839      1.156208      5.533743
  O      -8.539380      0.947898      6.717073
  N      -6.994640      1.519000      5.068826
  C      -6.257323      2.261311      5.879151
  C     -10.182382     -0.092409      4.568888
  H      -5.322561      4.303346     -0.696882
  H      -3.627271      4.179823     -1.258538
  H      -4.869323      3.027639     -1.855497
  H      -6.814776      2.366170     -0.707378
  H      -8.467677      0.706124      0.153870
  H      -4.433724     -1.719758      5.834360
  H      -3.903921      0.925751      2.087788
  H      -7.444156     11.839003      0.550212
  H      -5.798844     12.087514     -0.055191
  H      -7.132871     11.789421     -1.215476
  H      -5.802278     11.320179      2.198823
  H      -4.927225     10.241786      4.267202
  H      -4.926532      3.582070      3.006886
  H      -5.994087      7.451772      0.302125
  H     -13.745397     -2.608180      3.015476
  H     -12.734425     -1.844328      1.746184
  H     -13.853119     -0.848517      2.690777
  H     -12.077480      0.440670      1.782398
  H     -10.513042      2.374768      1.597701
  H      -6.748642      2.737089      6.751871
  H     -10.103591     -0.769828      5.420306
  N      -1.904464      0.982259      3.593890
87
Coordinates from ORCA-job orca E -6668.838324437846
  N      -3.259117      0.091543      5.939558
  Mo     -3.297734      1.480239      4.341881
  N      -4.963312      2.553297      5.637600
  C      -4.355264      3.600318      6.437934
  C      -3.026810      3.116668      7.012479
  N      -2.137045      2.393994      6.027553
  C      -1.407791      1.292117      6.741219
  C      -2.390000      0.165946      7.082219
  C      -1.158743      3.305110      5.348500
  C      -1.878819      4.211065      4.353967
  N      -3.032545      3.482667      3.831388
  H      -1.840268     -0.773341      7.249654
  H      -2.972342      0.382153      7.993021
  H      -0.648646      0.911962      6.046307
  H      -0.910158      1.695142      7.636769
  H      -2.236786      5.144759      4.816039
  H      -1.188101      4.499158      3.545442
  H      -0.609881      3.886537      6.106393
  H      -0.451942      2.654311      4.819583
  H      -4.992325      3.894215      7.291965
  H      -4.204640      4.510304      5.833203
  H      -3.243700      2.406318      7.818403
  H      -2.447089      3.948365      7.443198
  C      -4.436383      3.517836     -1.004522
  C      -4.123141      2.610295      0.155253
  O      -3.010982      2.590559      0.676974
  C      -5.205081      1.711751      0.676894
  C      -6.484386      1.650485      0.103325
  C      -7.431818      0.750394      0.580637
  C      -7.110997     -0.080333      1.649627
  F      -8.043914     -0.940972      2.078510
  C      -5.864155     -0.014570      2.293861
  C      -5.558455     -0.826824      3.507579
  O      -6.128151     -1.861635      3.828510
  N      -4.529410     -0.278652      4.262651
  C      -4.121948     -0.757454      5.457059
  C      -4.923669      0.874326      1.763822
  C      -6.874218     11.523312     -0.095207
  C      -6.602304     10.034746     -0.076061
  O      -6.849253      9.337757     -1.056085
  C      -6.019794      9.434626      1.164038
  C      -5.702057     10.203268      2.296932
  C      -5.164943      9.599350      3.428768
  C      -4.933207      8.226166      3.422084
  F      -4.439999      7.686265      4.558224
  C      -5.227933      7.418736      2.311131
  C      -5.012932      5.932927      2.233659
  O      -5.694782      5.263602      1.444972
  N      -3.987102      5.444331      3.017766
  C      -4.021791      4.148766      3.241603
  C      -5.783964      8.055347      1.198061
  C     -13.179628     -1.652728      2.731120
  C     -12.117620     -1.406354      3.782487
  O     -12.018522     -2.146260      4.757746
  C     -11.189953     -0.250155      3.595333
  C     -11.287199      0.621951      2.497201
  C     -10.404438      1.688230      2.364178
  C      -9.408824      1.863614      3.321481
  F      -8.578145      2.918980      3.160872
  C      -9.270769      1.018983      4.431791
  C      -8.232058      1.221581      5.506287
  O      -8.551011      1.043439      6.691872
  N      -6.987700      1.557292      5.042166
  C      -6.248871      2.314223      5.837691
  C     -10.192254     -0.022818      4.553180
  H      -5.209134      4.241263     -0.702025
  H      -3.527932      4.058329     -1.290258
  H      -4.818611      2.948445     -1.864790
  H      -6.744403      2.305040     -0.727954
  H      -8.429719      0.685492      0.147564
  H      -4.477297     -1.690799      5.912648
  H      -3.873790      0.859963      2.107663
  H      -7.571227     11.804020      0.708855
  H      -5.945620     12.091406      0.068038
  H      -7.304085     11.795807     -1.064706
  H      -5.878731     11.278884      2.305103
  H      -4.928582     10.172899      4.325336
  H      -4.908469      3.554610      2.967228
  H      -6.039110      7.448501      0.327950
  H     -13.761311     -2.537616      3.010818
  H     -12.722393     -1.810268      1.742357
  H     -13.851862     -0.785774      2.642789
  H     -12.061329      0.478511      1.742955
  H     -10.474138      2.391796      1.533951
  H      -6.742607      2.821564      6.691028
  H     -10.127108     -0.684564      5.417898
  N      -1.891198      0.917753      3.633261
87
Coordinates from ORCA-job orca E -6668.838511411705
  N      -3.293405      0.117194      5.980222
  Mo     -3.298099      1.457754      4.337736
  N      -4.950345      2.591980      5.600384
  C      -4.332895      3.655104      6.371222
  C      -3.013771      3.171948      6.964882
  N      -2.133889      2.404427      6.004863
  C      -1.426987      1.313976      6.756051
  C      -2.428866      0.213624      7.124769
  C      -1.138482      3.277210      5.301252
  C      -1.838726      4.162062      4.273007
  N      -3.004627      3.439233      3.767777
  H      -1.894473     -0.728365      7.323433
  H      -3.012993      0.465730      8.025316
  H      -0.667875      0.901334      6.079728
  H      -0.929325      1.735938      7.642946
  H      -2.181775      5.116837      4.702259
  H      -1.139050      4.410975      3.459257
  H      -0.583767      3.875340      6.041859
  H      -0.439474      2.598000      4.798747
  H      -4.969883      3.984697      7.212253
  H      -4.166500      4.544393      5.740223
  H      -3.241184      2.491367      7.793407
  H      -2.421548      4.008355      7.368239
  C      -4.346350      3.426296     -1.013832
  C      -4.051218      2.510594      0.144549
  O      -2.939692      2.467628      0.665690
  C      -5.154048      1.642316      0.674387
  C      -6.429187      1.593152      0.090514
  C      -7.395681      0.716425      0.572901
  C      -7.098958     -0.100584      1.659474
  F      -8.049769     -0.938530      2.093505
  C      -5.857647     -0.043284      2.315078
  C      -5.579543     -0.835264      3.549266
  O      -6.169605     -1.853743      3.885252
  N      -4.550933     -0.286025      4.302322
  C      -4.161874     -0.735359      5.514697
  C      -4.896447      0.819038      1.777748
  C      -7.015289     11.513574      0.049826
  C      -6.703434     10.032974      0.022125
  O      -6.953241      9.355995     -0.971034
  C      -6.082611      9.414411      1.234594
  C      -5.763353     10.159396      2.383017
  C      -5.192339      9.537385      3.488015
  C      -4.929769      8.170425      3.440671
  F      -4.406029      7.612814      4.554502
  C      -5.224090      7.386817      2.312936
  C      -4.983136      5.908350      2.189692
  O      -5.647356      5.251403      1.376123
  N      -3.953858      5.410412      2.964798
  C      -3.995179      4.115781      3.187779
  C      -5.813315      8.041298      1.226965
  C     -13.182865     -1.593671      2.724498
  C     -12.126869     -1.334236      3.778691
  O     -12.050070     -2.046677      4.776195
  C     -11.187596     -0.190353      3.575249
  C     -11.267266      0.657319      2.456359
  C     -10.374058      1.712704      2.307876
  C      -9.385873      1.901576      3.270311
  F      -8.543706      2.945559      3.093583
  C      -9.266230      1.081863      4.401038
  C      -8.235494      1.300999      5.479440
  O      -8.566339      1.157481      6.666606
  N      -6.982932      1.607420      5.017720
  C      -6.240436      2.377721      5.796959
  C     -10.197780      0.050716      4.537704
  H      -5.091577      4.173526     -0.698626
  H      -3.423777      3.937172     -1.308471
  H      -4.757698      2.873449     -1.871002
  H      -6.670043      2.237628     -0.754219
  H      -8.389822      0.659885      0.130279
  H      -4.531815     -1.651873      5.992275
  H      -3.847990      0.788594      2.127357
  H      -7.703787     11.753664      0.874179
  H      -6.098646     12.101181      0.211784
  H      -7.470604     11.801021     -0.903563
  H      -5.964955     11.229894      2.424201
  H      -4.953208     10.091306      4.396170
  H      -4.889681      3.529121      2.924815
  H      -6.068118      7.450286      0.345914
  H     -13.779578     -2.462533      3.021938
  H     -12.717742     -1.784506      1.745331
  H     -13.841999     -0.720319      2.605791
  H     -12.035189      0.503363      1.698064
  H     -10.430120      2.398230      1.461602
  H      -6.734386      2.919648      6.628547
  H     -10.146396     -0.591254      5.417994
  N      -1.888943      0.853778      3.669473
87
Coordinates from ORCA-job orca E -6668.838637301354
  N      -3.321257      0.149288      6.011451
  Mo     -3.304169      1.446876      4.333009
  N      -4.943088      2.630404      5.570015
  C      -4.317335      3.705656      6.316513
  C      -3.004513      3.224188      6.923324
  N      -2.134414      2.422868      5.982202
  C      -1.440810      1.343127      6.759246
  C      -2.456474      0.264232      7.153939
  C      -1.129033      3.266470      5.257505
  C      -1.816748      4.130649      4.203019
  N      -2.989931      3.409489      3.711172
  H      -1.932987     -0.678922      7.375159
  H      -3.037607      0.543923      8.048253
  H      -0.685501      0.907328      6.093405
  H      -0.938476      1.779304      7.636810
  H      -2.149850      5.100558      4.605693
  H      -1.110507      4.348771      3.386049
  H      -0.570843      3.879324      5.983501
  H      -0.435231      2.566924      4.776659
  H      -4.953495      4.061331      7.147531
  H      -4.141252      4.579331      5.666253
  H      -3.238189      2.567855      7.769740
  H      -2.401808      4.064000      7.303007
  C      -4.286896      3.335434     -1.021986
  C      -4.000633      2.408560      0.129112
  O      -2.888578      2.345887      0.646326
  C      -5.117415      1.561704      0.664105
  C      -6.387410      1.513877      0.069108
  C      -7.366083      0.654141      0.557019
  C      -7.088542     -0.143125      1.663509
  F      -8.052626     -0.962147      2.104285
  C      -5.853789     -0.082555      2.331288
  C      -5.595911     -0.846750      3.587035
  O      -6.198749     -1.851169      3.941677
  N      -4.571285     -0.286993      4.336631
  C      -4.194880     -0.707696      5.562722
  C      -4.878465      0.757346      1.784536
  C      -7.089720     11.533959      0.185286
  C      -6.753985     10.060299      0.111032
  O      -6.991434      9.411257     -0.903587
  C      -6.121746      9.414075      1.303186
  C      -5.813235     10.126922      2.474945
  C      -5.229784      9.478754      3.557949
  C      -4.944779      8.118362      3.466658
  F      -4.407985      7.534394      4.560865
  C      -5.228030      7.366493      2.315165
  C      -4.965781      5.895949      2.145071
  O      -5.611875      5.256321      1.303929
  N      -3.937453      5.386519      2.916806
  C      -3.982702      4.092048      3.139805
  C      -5.830270      8.046821      1.251621
  C     -13.186209     -1.557129      2.734821
  C     -12.139309     -1.273995      3.791866
  O     -12.076455     -1.959403      4.809061
  C     -11.186522     -0.146284      3.563573
  C     -11.246141      0.666270      2.417474
  C     -10.341009      1.707920      2.245993
  C      -9.361478      1.918218      3.212955
  F      -8.506131      2.947245      3.012422
  C      -9.262897      1.133788      4.370446
  C      -8.243748      1.379852      5.453770
  O      -8.588807      1.276478      6.641232
  N      -6.983253      1.657303      4.997117
  C      -6.237169      2.438650      5.761871
  C     -10.205185      0.115602      4.528902
  H      -5.014129      4.094134     -0.691409
  H      -3.356860      3.828846     -1.322833
  H      -4.719241      2.799240     -1.879044
  H      -6.614008      2.145257     -0.789370
  H      -8.355426      0.597154      0.104110
  H      -4.572963     -1.610718      6.059343
  H      -3.831245      0.719906      2.139619
  H      -7.783291     11.737384      1.015277
  H      -6.182775     12.130508      0.367864
  H      -7.547736     11.844472     -0.759571
  H      -6.031631     11.192267      2.551091
  H      -4.996291     10.006614      4.483008
  H      -4.880722      3.508676      2.882690
  H      -6.075596      7.479311      0.353319
  H     -13.793928     -2.410695      3.052941
  H     -12.712046     -1.783610      1.767728
  H     -13.835623     -0.681997      2.581032
  H     -12.006783      0.495972      1.655639
  H     -10.381143      2.366890      1.377957
  H      -6.730847      3.012003      6.572132
  H     -10.169861     -0.497836      5.429983
  N      -1.895462      0.812537      3.692887
87
Coordinates from ORCA-job orca E -6668.838683872313
  N      -3.325428      0.165445      6.019677
  Mo     -3.305404      1.446424      4.329059
  N      -4.939137      2.644432      5.560456
  C      -4.311059      3.723484      6.299617
  C      -2.997876      3.244086      6.907072
  N      -2.132021      2.434516      5.969982
  C      -1.438462      1.357689      6.751312
  C      -2.457602      0.287224      7.159028
  C      -1.126967      3.270917      5.235787
  C      -1.814854      4.126046      4.174143
  N      -2.988195      3.402019      3.686349
  H      -1.937343     -0.656218      7.387170
  H      -3.034147      0.577190      8.052833
  H      -0.689499      0.914935      6.083212
  H      -0.929212      1.797278      7.623220
  H      -2.147621      5.099303      4.568628
  H      -1.107468      4.335898      3.355899
  H      -0.568579      3.889847      5.956371
  H      -0.433769      2.567041      4.760310
  H      -4.946249      4.083074      7.129607
  H      -4.136567      4.594275      5.644934
  H      -3.231129      2.594813      7.759049
  H      -2.392666      4.085773      7.278614
  C      -4.250817      3.283321     -1.027742
  C      -3.974235      2.360966      0.128505
  O      -2.864499      2.292548      0.649866
  C      -5.098670      1.523078      0.662121
  C      -6.365063      1.473297      0.059332
  C      -7.349387      0.621432      0.549801
  C      -7.081774     -0.165875      1.666123
  F      -8.052371     -0.975774      2.109573
  C      -5.850779     -0.103029      2.340260
  C      -5.598763     -0.854184      3.604433
  O      -6.204120     -1.853688      3.968755
  N      -4.575194     -0.286442      4.349447
  C      -4.199190     -0.695380      5.579000
  C      -4.870174      0.729046      1.791626
  C      -7.104888     11.551068      0.241736
  C      -6.756232     10.082031      0.143071
  O      -6.979451      9.450203     -0.885516
  C      -6.137612      9.416740      1.331798
  C      -5.849919     10.108693      2.521148
  C      -5.276769      9.443631      3.599272
  C      -4.980364      8.087498      3.484938
  F      -4.452858      7.485717      4.574281
  C      -5.243216      7.355923      2.315560
  C      -4.966725      5.890113      2.123363
  O      -5.600692      5.258491      1.267622
  N      -3.940167      5.377977      2.894822
  C      -3.983806      4.083836      3.118195
  C      -5.836836      8.052489      1.257707
  C     -13.204255     -1.525154      2.749461
  C     -12.152109     -1.240898      3.801043
  O     -12.096359     -1.913328      4.827369
  C     -11.188627     -0.125305      3.558622
  C     -11.235751      0.668630      2.399184
  C     -10.320436      1.699281      2.214683
  C      -9.344099      1.917557      3.183192
  F      -8.479533      2.936199      2.970299
  C      -9.258504      1.151797      4.354387
  C      -8.245549      1.409899      5.441108
  O      -8.600028      1.328475      6.627577
  N      -6.981357      1.675382      4.988610
  C      -6.234734      2.460384      5.749191
  C     -10.209912      0.144308      4.524360
  H      -4.976853      4.046248     -0.704419
  H      -3.317451      3.770857     -1.327923
  H      -4.681818      2.744263     -1.883849
  H      -6.584898      2.097430     -0.806223
  H      -8.336077      0.563391      0.091220
  H      -4.576918     -1.593956      6.083950
  H      -3.824862      0.692044      2.152351
  H      -7.810575     11.732750      1.066535
  H      -6.205733     12.151803      0.447337
  H      -7.553576     11.876312     -0.702710
  H      -6.076722     11.170856      2.615122
  H      -5.058911      9.954917      4.537337
  H      -4.881810      3.499396      2.862964
  H      -6.066951      7.501947      0.345112
  H     -13.821610     -2.366909      3.080325
  H     -12.735561     -1.770488      1.784319
  H     -13.842852     -0.643890      2.585536
  H     -11.994036      0.492430      1.636240
  H     -10.350193      2.343294      1.335110
  H      -6.728742      3.043545      6.552214
  H     -10.184796     -0.453865      5.436063
  N      -1.897454      0.803675      3.696325
87
Coordinates from ORCA-job orca E -6668.838702487205
  N      -3.320925      0.172006      6.023008
  Mo     -3.302768      1.450430      4.332280
  N      -4.933905      2.652482      5.562586
  C      -4.305040      3.729720      6.303352
  C      -2.992464      3.247931      6.910732
  N      -2.127235      2.440012      5.972305
  C      -1.430941      1.361646      6.749475
  C      -2.449672      0.291875      7.159889
  C      -1.124401      3.278997      5.237103
  C      -1.814585      4.133160      4.176537
  N      -2.983465      3.405089      3.684399
  H      -1.929114     -0.652381      7.384531
  H      -3.021629      0.580612      8.056880
  H      -0.685638      0.920552      6.076377
  H      -0.917319      1.798736      7.620188
  H      -2.151391      5.104128      4.573054
  H      -1.106384      4.346692      3.359867
  H      -0.567708      3.898393      5.958560
  H      -0.429907      2.577145      4.760549
  H      -4.941071      4.086801      7.133793
  H      -4.131177      4.602564      5.651164
  H      -3.226534      2.597526      7.761582
  H      -2.386840      4.088858      7.283285
  C      -4.269503      3.274063     -1.023355
  C      -3.982381      2.334839      0.116029
  O      -2.868784      2.260139      0.628311
  C      -5.104910      1.495905      0.652766
  C      -6.370445      1.435011      0.048953
  C      -7.349680      0.580094      0.544069
  C      -7.080033     -0.196103      1.667946
  F      -8.048289     -1.005897      2.117057
  C      -5.850268     -0.121313      2.343116
  C      -5.592891     -0.862543      3.611915
  O      -6.195964     -1.860137      3.985150
  N      -4.572942     -0.284478      4.355021
  C      -4.194155     -0.690980      5.583443
  C      -4.873847      0.710803      1.787509
  C      -7.092729     11.560791      0.253587
  C      -6.746061     10.091683      0.151342
  O      -6.953068      9.467236     -0.885131
  C      -6.139251      9.419879      1.342396
  C      -5.863106     10.104678      2.538529
  C      -5.299950      9.433126      3.617821
  C      -5.001181      8.078042      3.497526
  F      -4.483259      7.469476      4.587934
  C      -5.252820      7.353306      2.321442
  C      -4.972906      5.888157      2.124245
  O      -5.607054      5.257445      1.268705
  N      -3.945174      5.377175      2.894939
  C      -3.982060      4.082774      3.117740
  C      -5.837679      8.056105      1.262825
  C     -13.207199     -1.514157      2.756494
  C     -12.147088     -1.229961      3.800073
  O     -12.086730     -1.899395      4.828066
  C     -11.184349     -0.115489      3.549788
  C     -11.232915      0.671559      2.385872
  C     -10.317290      1.700645      2.193944
  C      -9.339539      1.924750      3.159922
  F      -8.475846      2.942244      2.939922
  C      -9.253505      1.166677      4.336225
  C      -8.244246      1.433591      5.424609
  O      -8.604027      1.359232      6.610015
  N      -6.977783      1.694815      4.976247
  C      -6.232355      2.477911      5.740303
  C     -10.204948      0.160473      4.512901
  H      -4.997498      4.028443     -0.684708
  H      -3.340321      3.769609     -1.323466
  H      -4.703933      2.746036     -1.884766
  H      -6.593196      2.050934     -0.821760
  H      -8.334846      0.511816      0.083522
  H      -4.568986     -1.590178      6.089486
  H      -3.827796      0.681469      2.146277
  H      -7.807885     11.739800      1.070731
  H      -6.195260     12.159243      0.472898
  H      -7.529351     11.892005     -0.694474
  H      -6.091281     11.166131      2.637266
  H      -5.090807      9.938396      4.561110
  H      -4.875971      3.493404      2.858546
  H      -6.060185      7.512159      0.344519
  H     -13.825602     -2.352070      3.095231
  H     -12.746180     -1.765723      1.789291
  H     -13.842924     -0.630710      2.593025
  H     -11.992159      0.491176      1.624733
  H     -10.347581      2.338812      1.310215
  H      -6.728879      3.066464      6.537758
  H     -10.179276     -0.431283      5.428853
  N      -1.897239      0.811415      3.691463
87
Coordinates from ORCA-job orca E -6668.838725521624
  N      -3.325734      0.175874      6.023174
  Mo     -3.302725      1.450938      4.330180
  N      -4.933743      2.654682      5.559672
  C      -4.305082      3.734709      6.296697
  C      -2.992546      3.253833      6.905100
  N      -2.128387      2.442197      5.969941
  C      -1.434352      1.363255      6.749306
  C      -2.455090      0.295991      7.160646
  C      -1.124030      3.277885      5.232853
  C      -1.813596      4.131832      4.171601
  N      -2.982771      3.403924      3.678830
  H      -1.936711     -0.648716      7.388345
  H      -3.027399      0.588226      8.056244
  H      -0.690918      0.918961      6.076172
  H      -0.919692      1.800646      7.619153
  H      -2.150391      5.103012      4.567292
  H      -1.104830      4.344477      3.355167
  H      -0.566079      3.897518      5.953059
  H      -0.431063      2.574258      4.756504
  H      -4.940640      4.093946      7.126592
  H      -4.132030      4.605208      5.641030
  H      -3.227812      2.606924      7.758099
  H      -2.386709      4.095611      7.275558
  C      -4.257157      3.266827     -1.030273
  C      -3.974460      2.331432      0.113147
  O      -2.860304      2.251146      0.623597
  C      -5.099401      1.495309      0.649434
  C      -6.364853      1.437738      0.045344
  C      -7.346589      0.585850      0.541118
  C      -7.079401     -0.191085      1.664911
  F      -8.049302     -0.999013      2.113815
  C      -5.850086     -0.119392      2.340877
  C      -5.595562     -0.859717      3.611137
  O      -6.198363     -1.857893      3.983125
  N      -4.574654     -0.282773      4.353984
  C      -4.196134     -0.688644      5.583188
  C      -4.871166      0.710291      1.785507
  C      -7.084552     11.566817      0.261609
  C      -6.736588     10.098330      0.154672
  O      -6.939481      9.477983     -0.885043
  C      -6.138901      9.420882      1.347111
  C      -5.872414     10.100473      2.548210
  C      -5.316938      9.424871      3.629112
  C      -5.015815      8.070837      3.504430
  F      -4.505620      7.457728      4.596068
  C      -5.257829      7.351179      2.322900
  C      -4.973044      5.887483      2.122230
  O      -5.602436      5.258003      1.262197
  N      -3.946201      5.376483      2.891739
  C      -3.982205      4.082413      3.112983
  C      -5.835212      8.057539      1.263109
  C     -13.212073     -1.515425      2.768758
  C     -12.153117     -1.226973      3.812426
  O     -12.091449     -1.894132      4.841695
  C     -11.187480     -0.116257      3.555789
  C     -11.232522      0.663969      2.387367
  C     -10.313804      1.689354      2.189816
  C      -9.336667      1.916565      3.155758
  F      -8.468995      2.929391      2.929712
  C      -9.253408      1.165221      4.336510
  C      -8.243476      1.434749      5.424001
  O      -8.604821      1.367351      6.609263
  N      -6.976839      1.694164      4.974755
  C      -6.232237      2.480470      5.736641
  C     -10.207718      0.162710      4.517933
  H      -4.981243      4.027280     -0.697055
  H      -3.325689      3.756270     -1.333369
  H      -4.693814      2.735010     -1.888470
  H      -6.586042      2.053468     -0.825937
  H      -8.332105      0.520485      0.080815
  H      -4.571671     -1.586866      6.090546
  H      -3.826033      0.679818      2.146328
  H      -7.804408     11.741396      1.075585
  H      -6.188925     12.165133      0.488490
  H      -7.516382     11.901970     -0.687270
  H      -6.102663     11.161177      2.649919
  H      -5.116378      9.926233      4.576299
  H      -4.876954      3.493735      2.855074
  H      -6.050999      7.518901      0.339759
  H     -13.831123     -2.351670      3.110523
  H     -12.750558     -1.771100      1.802866
  H     -13.847267     -0.632433      2.600979
  H     -11.991763      0.480787      1.626774
  H     -10.341116      2.321646      1.301822
  H      -6.729449      3.069683      6.533278
  H     -10.184156     -0.424307      5.437034
  N      -1.895132      0.808436      3.697585
87
Coordinates from ORCA-job orca E -6668.838731349901
  N      -3.328009      0.171671      6.019855
  Mo     -3.307206      1.450645      4.330451
  N      -4.933741      2.653500      5.565672
  C      -4.302342      3.731125      6.303922
  C      -2.989225      3.246637      6.908468
  N      -2.127789      2.436520      5.969551
  C      -1.433345      1.355162      6.745014
  C      -2.453939      0.287149      7.155297
  C      -1.124104      3.272903      5.232305
  C      -1.815395      4.131107      4.175595
  N      -2.985574      3.404790      3.682962
  H      -1.935901     -0.658651      7.378818
  H      -3.023932      0.577239      8.053207
  H      -0.691222      0.911836      6.069681
  H      -0.917084      1.790275      7.614995
  H      -2.151253      5.100852      4.575749
  H      -1.108467      4.347060      3.358499
  H      -0.562881      3.889596      5.952543
  H      -0.433846      2.569449      4.752003
  H      -4.935507      4.089527      7.136051
  H      -4.129253      4.602646      5.649759
  H      -3.224019      2.597474      7.760003
  H      -2.381824      4.086523      7.280611
  C      -4.261326      3.285496     -1.020059
  C      -3.979951      2.347054      0.121510
  O      -2.866692      2.266756      0.633931
  C      -5.104643      1.507612      0.653430
  C      -6.368216      1.447846      0.045621
  C      -7.349176      0.592594      0.537170
  C      -7.083087     -0.185905      1.660063
  F      -8.052160     -0.997102      2.104931
  C      -5.855395     -0.113347      2.338950
  C      -5.602236     -0.856653      3.607783
  O      -6.204942     -1.855870      3.977098
  N      -4.581244     -0.281431      4.351674
  C      -4.199741     -0.691520      5.578847
  C      -4.877243      0.720449      1.788220
  C      -7.076211     11.561938      0.242763
  C      -6.730987     10.092179      0.143817
  O      -6.937225      9.466048     -0.891780
  C      -6.134888      9.419799      1.339945
  C      -5.865572     10.105428      2.536993
  C      -5.312008      9.434114      3.621754
  C      -5.016429      8.078181      3.505010
  F      -4.508389      7.468853      4.599831
  C      -5.261686      7.352837      2.327910
  C      -4.983569      5.887177      2.135599
  O      -5.620265      5.254832      1.282894
  N      -3.951713      5.377992      2.899816
  C      -3.986067      4.083770      3.120159
  C      -5.836286      8.054798      1.263975
  C     -13.203754     -1.526087      2.769492
  C     -12.146128     -1.234769      3.813731
  O     -12.083886     -1.900941      4.843576
  C     -11.183542     -0.121331      3.557533
  C     -11.229061      0.657695      2.388191
  C     -10.312691      1.685142      2.190879
  C      -9.337361      1.915743      3.157797
  F      -8.471556      2.930279      2.931887
  C      -9.253862      1.166232      4.339434
  C      -8.244569      1.437799      5.426806
  O      -8.606040      1.369680      6.612029
  N      -6.977803      1.697762      4.977831
  C      -6.232558      2.481871      5.741606
  C     -10.205727      0.161182      4.520675
  H      -4.988463      4.043411     -0.687682
  H      -3.330137      3.778175     -1.318638
  H      -4.693377      2.754897     -1.881322
  H      -6.588684      2.064345     -0.825271
  H      -8.333279      0.525662      0.074077
  H      -4.574219     -1.591293      6.084194
  H      -3.833470      0.693442      2.152990
  H      -7.794580     11.742610      1.056767
  H      -6.179103     12.159911      0.464729
  H      -7.508868     11.892353     -0.707374
  H      -6.091767     11.167580      2.632486
  H      -5.109413      9.940284      4.565944
  H      -4.881460      3.495218      2.864061
  H      -6.054064      7.511786      0.343494
  H     -13.821628     -2.363147      3.111377
  H     -12.740679     -1.781805      1.804334
  H     -13.840364     -0.644421      2.600176
  H     -11.986876      0.471834      1.626896
  H     -10.340459      2.316564      1.302251
  H      -6.729387      3.071458      6.538147
  H     -10.181395     -0.425097      5.440150
  N      -1.902062      0.809513      3.691334
87
Coordinates from ORCA-job orca E -6668.838736717026
  N      -3.324170      0.173919      6.022644
  Mo     -3.304475      1.450641      4.332005
  N      -4.930628      2.651119      5.570829
  C      -4.300018      3.730472      6.307552
  C      -2.984799      3.248157      6.908921
  N      -2.124518      2.438707      5.969133
  C      -1.428537      1.358368      6.744607
  C      -2.448187      0.290160      7.156698
  C      -1.122604      3.274911      5.229474
  C      -1.816745      4.132640      4.174159
  N      -2.986443      3.404385      3.682675
  H      -1.930050     -0.655208      7.381345
  H      -3.017808      0.581869      8.054442
  H      -0.687498      0.914084      6.068630
  H      -0.911579      1.794962      7.613287
  H      -2.154238      5.101505      4.575110
  H      -1.111291      4.350691      3.356403
  H      -0.559466      3.892191      5.947708
  H      -0.433660      2.571297      4.747587
  H      -4.931514      4.088081      7.141268
  H      -4.129997      4.601574      5.652181
  H      -3.217542      2.599153      7.761230
  H      -2.378229      4.089035      7.280297
  C      -4.266882      3.274036     -1.029585
  C      -3.983077      2.340874      0.115863
  O      -2.868865      2.263477      0.626916
  C      -5.106311      1.502978      0.653161
  C      -6.372147      1.444104      0.050147
  C      -7.352263      0.590412      0.546177
  C      -7.082487     -0.187992      1.667971
  F      -8.050044     -0.998796      2.117024
  C      -5.852318     -0.116400      2.342340
  C      -5.596161     -0.859863      3.610626
  O      -6.198116     -1.859041      3.981051
  N      -4.576283     -0.282706      4.354171
  C      -4.192808     -0.692187      5.581518
  C      -4.875387      0.716613      1.788057
  C      -7.071123     11.560652      0.240914
  C      -6.725726     10.090962      0.140490
  O      -6.921622      9.468526     -0.899345
  C      -6.138683      9.414969      1.339037
  C      -5.880823     10.096774      2.540681
  C      -5.335839      9.422710      3.628300
  C      -5.037502      8.067751      3.509054
  F      -4.538100      7.454209      4.605584
  C      -5.271458      7.346374      2.327353
  C      -4.988799      5.882008      2.134661
  O      -5.623216      5.247907      1.281054
  N      -3.956203      5.375690      2.899194
  C      -3.988556      4.081736      3.120527
  C      -5.837342      8.050449      1.260596
  C     -13.201768     -1.510517      2.755869
  C     -12.140615     -1.229974      3.799505
  O     -12.077747     -1.903554      4.824447
  C     -11.179624     -0.113272      3.551726
  C     -11.226340      0.675139      2.388679
  C     -10.311043      1.704918      2.199053
  C      -9.335468      1.928479      3.167145
  F      -8.470878      2.946285      2.949251
  C      -9.250678      1.169892      4.342858
  C      -8.240227      1.433728      5.430887
  O      -8.601170      1.360505      6.615917
  N      -6.973896      1.695333      4.981854
  C      -6.228894      2.478237      5.747277
  C     -10.201522      0.162492      4.516745
  H      -4.994423      4.033173     -0.701601
  H      -3.336537      3.766303     -1.331440
  H      -4.698432      2.737622     -1.887531
  H      -6.595514      2.060068     -0.820353
  H      -8.338385      0.524442      0.087194
  H      -4.564351     -1.592889      6.087172
  H      -3.830689      0.689475      2.150067
  H      -7.796975     11.738778      1.048853
  H      -6.175924     12.157730      0.472910
  H      -7.495146     11.894116     -0.712021
  H      -6.109502     11.158237      2.637692
  H      -5.142994      9.926132      4.575983
  H      -4.884038      3.492233      2.866948
  H      -6.046581      7.511521      0.335734
  H     -13.820056     -2.349642      3.092005
  H     -12.741863     -1.758228      1.787115
  H     -13.837503     -0.626390      2.596206
  H     -11.984612      0.494664      1.626553
  H     -10.340177      2.343591      1.315658
  H      -6.726268      3.067141      6.543965
  H     -10.176212     -0.431204      5.431379
  N      -1.897286      0.808990      3.698030
87
Coordinates from ORCA-job orca E -6668.838742390441
  N      -3.326458      0.175195      6.022471
  Mo     -3.306177      1.451961      4.332239
  N      -4.931433      2.653547      5.570808
  C      -4.300653      3.732321      6.307876
  C      -2.985859      3.249062      6.909656
  N      -2.125745      2.439665      5.969499
  C      -1.429822      1.358870      6.744320
  C      -2.449437      0.290142      7.155870
  C      -1.123940      3.276273      5.230270
  C      -1.818264      4.134524      4.175666
  N      -2.987062      3.405706      3.682976
  H      -1.931255     -0.655568      7.378958
  H      -3.018328      0.580800      8.054384
  H      -0.688430      0.915214      6.068350
  H      -0.913059      1.794937      7.613428
  H      -2.156655      5.102638      4.577715
  H      -1.112646      4.354205      3.358477
  H      -0.560587      3.893118      5.948721
  H      -0.435190      2.572796      4.747882
  H      -4.932336      4.090134      7.141330
  H      -4.129909      4.603536      5.652792
  H      -3.219004      2.599794      7.761630
  H      -2.378943      4.089493      7.281458
  C      -4.273131      3.277725     -1.028148
  C      -3.986196      2.340454      0.113131
  O      -2.870873      2.261764      0.621375
  C      -5.107952      1.500430      0.649845
  C      -6.373445      1.439619      0.046383
  C      -7.352375      0.584343      0.541920
  C      -7.082081     -0.192774      1.664507
  F      -8.049214     -1.003892      2.113963
  C      -5.852302     -0.118766      2.339586
  C      -5.596270     -0.860394      3.608980
  O      -6.196502     -1.860681      3.979177
  N      -4.578152     -0.281328      4.353484
  C      -4.194407     -0.691387      5.580313
  C      -4.876149      0.714603      1.784709
  C      -7.061035     11.567306      0.242327
  C      -6.716878     10.097381      0.141384
  O      -6.911737      9.475871     -0.899242
  C      -6.133180      9.419686      1.340583
  C      -5.876210     10.100182      2.543177
  C      -5.334239      9.424365      3.631202
  C      -5.037819      8.069024      3.511437
  F      -4.541616      7.453454      4.608284
  C      -5.271181      7.348818      2.328945
  C      -4.990985      5.883891      2.136198
  O      -5.627652      5.250287      1.284017
  N      -3.957821      5.376743      2.900267
  C      -3.989589      4.082471      3.121393
  C      -5.834419      8.054636      1.261793
  C     -13.201926     -1.518422      2.765003
  C     -12.142143     -1.231512      3.808277
  O     -12.079404     -1.900158      4.836446
  C     -11.179876     -0.117318      3.554369
  C     -11.225306      0.664169      2.386579
  C     -10.309062      1.692043      2.191445
  C      -9.333907      1.920643      3.158846
  F      -8.468191      2.936111      2.935317
  C      -9.250514      1.169052      4.339135
  C      -8.241923      1.439413      5.427328
  O      -8.604569      1.371539      6.612222
  N      -6.974875      1.699058      4.979379
  C      -6.230405      2.482944      5.744502
  C     -10.202198      0.163361      4.518296
  H      -5.002130      4.033686     -0.696138
  H      -3.344119      3.773135     -1.328990
  H      -4.704474      2.744216     -1.887983
  H      -6.597401      2.055130     -0.824294
  H      -8.338064      0.516590      0.082371
  H      -4.564790     -1.593193      6.084909
  H      -3.831174      0.688381      2.146175
  H      -7.788106     11.745716      1.049098
  H      -6.165575     12.163204      0.476283
  H      -7.482997     11.901889     -0.711148
  H      -6.103144     11.162000      2.640610
  H      -5.142061      9.926786      4.579564
  H      -4.884280      3.492113      2.866777
  H      -6.043401      7.516823      0.336391
  H     -13.820968     -2.355133      3.105584
  H     -12.740535     -1.772646      1.798657
  H     -13.837078     -0.635138      2.598584
  H     -11.983216      0.479747      1.625080
  H     -10.337076      2.325480      1.304256
  H      -6.728597      3.073729      6.539244
  H     -10.178197     -0.424548      5.436699
  N      -1.899200      0.811413      3.696812
87
Coordinates from ORCA-job orca E -6668.838745699766
  N      -3.328375      0.176423      6.023220
  Mo     -3.307604      1.451602      4.331992
  N      -4.930792      2.655406      5.570994
  C      -4.299288      3.734025      6.307392
  C      -2.984356      3.250294      6.908571
  N      -2.125504      2.440030      5.967801
  C      -1.429489      1.359086      6.742280
  C      -2.449256      0.290735      7.155089
  C      -1.124043      3.275901      5.227338
  C      -1.818997      4.133856      4.173027
  N      -2.987818      3.404607      3.680981
  H      -1.931338     -0.655366      7.377122
  H      -3.016588      0.581547      8.054496
  H      -0.688513      0.915091      6.066124
  H      -0.912029      1.795117      7.611032
  H      -2.157560      5.101818      4.575294
  H      -1.113795      4.353974      3.355586
  H      -0.559603      3.892833      5.944850
  H      -0.436142      2.571772      4.744608
  H      -4.930419      4.092568      7.140910
  H      -4.128315      4.604968      5.651913
  H      -3.217071      2.601516      7.761000
  H      -2.376590      4.090494      7.279480
  C      -4.271106      3.277700     -1.025543
  C      -3.984212      2.338548      0.114243
  O      -2.868677      2.258430      0.621716
  C      -5.106337      1.498716      0.650395
  C      -6.371607      1.438370      0.046379
  C      -7.351087      0.583347      0.541289
  C      -7.081608     -0.193632      1.664242
  F      -8.049412     -1.004059      2.113469
  C      -5.851935     -0.120088      2.339666
  C      -5.596542     -0.861550      3.609237
  O      -6.196449     -1.862211      3.979135
  N      -4.579832     -0.281108      4.354462
  C      -4.195288     -0.691116      5.580905
  C      -4.875243      0.712821      1.785228
  C      -7.056653     11.568860      0.243518
  C      -6.712301     10.099094      0.141504
  O      -6.902903      9.479399     -0.901004
  C      -6.133243      9.419343      1.341753
  C      -5.880273     10.097837      2.546319
  C      -5.342369      9.420173      3.635188
  C      -5.045775      8.065002      3.514244
  F      -4.553547      7.447182      4.611618
  C      -5.275241      7.346715      2.329811
  C      -4.994720      5.881908      2.136307
  O      -5.632067      5.248103      1.285000
  N      -3.960107      5.375364      2.899274
  C      -3.991273      4.081011      3.120677
  C      -5.834876      8.054280      1.261842
  C     -13.201105     -1.518987      2.767665
  C     -12.141654     -1.229854      3.810652
  O     -12.077969     -1.897761      4.839312
  C     -11.179446     -0.116045      3.554977
  C     -11.225392      0.663805      2.386106
  C     -10.309345      1.691540      2.189332
  C      -9.333928      1.921613      3.156148
  F      -8.468520      2.936869      2.931031
  C      -9.250115      1.171607      4.337461
  C      -8.242271      1.444427      5.425765
  O      -8.605763      1.379300      6.610623
  N      -6.974771      1.702527      4.978382
  C      -6.230265      2.486922      5.743093
  C     -10.201705      0.166141      4.518297
  H      -5.000798      4.032541     -0.692478
  H      -3.342110      3.774055     -1.324920
  H      -4.701632      2.745648     -1.886702
  H      -6.594926      2.054056     -0.824351
  H      -8.336512      0.515833      0.081167
  H      -4.563894     -1.593945      6.084997
  H      -3.830340      0.685853      2.146878
  H      -7.787105     11.746109      1.047462
  H      -6.162039     12.164106      0.482255
  H      -7.474481     11.905092     -0.711209
  H      -6.107171     11.159585      2.644632
  H      -5.153339      9.921142      4.584947
  H      -4.885924      3.490186      2.866900
  H      -6.041006      7.518106      0.334873
  H     -13.819974     -2.355300      3.109518
  H     -12.739203     -1.774908      1.801992
  H     -13.836469     -0.636227      2.599362
  H     -11.983449      0.478163      1.625029
  H     -10.337701      2.323806      1.301321
  H      -6.728720      3.079367      6.536410
  H     -10.177602     -0.420290      5.437670
  N      -1.900669      0.810673      3.696885
87
Coordinates from ORCA-job orca E -6668.838747577511
  N      -3.329468      0.176917      6.023079
  Mo     -3.309466      1.451787      4.331765
  N      -4.930628      2.655475      5.573537
  C      -4.298851      3.733670      6.310026
  C      -2.983108      3.249763      6.909221
  N      -2.125567      2.440256      5.966438
  C      -1.428351      1.358869      6.739149
  C      -2.447300      0.289886      7.152790
  C      -1.125361      3.276721      5.225047
  C      -1.822083      4.134928      4.172231
  N      -2.990692      3.404869      3.680876
  H      -1.928940     -0.656538      7.372356
  H      -3.012544      0.579656      8.053819
  H      -0.687815      0.915636      6.062058
  H      -0.910085      1.794361      7.607722
  H      -2.161342      5.102133      4.575749
  H      -1.117945      4.356840      3.354359
  H      -0.559742      3.893352      5.941872
  H      -0.438192      2.572827      4.740866
  H      -4.929152      4.091590      7.144411
  H      -4.128642      4.605134      5.654968
  H      -3.214381      2.600296      7.761511
  H      -2.374840      4.089718      7.279823
  C      -4.272035      3.279770     -1.024279
  C      -3.984590      2.339997      0.114931
  O      -2.868861      2.260014      0.621984
  C      -5.106351      1.499791      0.651064
  C      -6.371921      1.440211      0.047615
  C      -7.351391      0.584837      0.542016
  C      -7.081369     -0.193358      1.664071
  F      -8.049036     -1.004063      2.113050
  C      -5.851316     -0.120490      2.338897
  C      -5.595359     -0.863067      3.607694
  O      -6.193115     -1.865739      3.975704
  N      -4.580520     -0.281112      4.354167
  C      -4.194041     -0.692359      5.579499
  C      -4.874749      0.712896      1.785053
  C      -7.045812     11.571770      0.239181
  C      -6.701508     10.102026      0.136921
  O      -6.885941      9.484128     -0.907779
  C      -6.130743      9.419863      1.339743
  C      -5.884321     10.096312      2.546802
  C      -5.353732      9.416594      3.637983
  C      -5.057716      8.061364      3.516741
  F      -4.572667      7.440848      4.615800
  C      -5.280931      7.345042      2.329930
  C      -5.000549      5.880120      2.137035
  O      -5.638454      5.245624      1.286850
  N      -3.964611      5.374834      2.899460
  C      -3.995149      4.080465      3.121529
  C      -5.833622      8.054519      1.259612
  C     -13.199868     -1.520198      2.769397
  C     -12.140769     -1.230236      3.812479
  O     -12.077311     -1.897590      4.841550
  C     -11.178650     -0.116413      3.556616
  C     -11.224589      0.662944      2.387406
  C     -10.308670      1.690768      2.190404
  C      -9.333535      1.921487      3.157388
  F      -8.468057      2.936584      2.931968
  C      -9.249834      1.171900      4.338997
  C      -8.242507      1.445850      5.427478
  O      -8.606597      1.382376      6.612284
  N      -6.974783      1.703126      4.980479
  C      -6.230214      2.487573      5.745138
  C     -10.201237      0.166328      4.520053
  H      -5.003602      4.032883     -0.691436
  H      -3.343470      3.777993     -1.321918
  H      -4.700374      2.747701     -1.886536
  H      -6.595444      2.056884     -0.822369
  H      -8.337035      0.517945      0.082290
  H      -4.559132     -1.597646      6.081788
  H      -3.829711      0.685083      2.146295
  H      -7.781792     11.748030      1.038285
  H      -6.152525     12.166026      0.485189
  H      -7.456781     11.909853     -0.717873
  H      -6.110669     11.158168      2.645232
  H      -5.169980      9.916174      4.589506
  H      -4.889668      3.489037      2.868802
  H      -6.035038      7.520059      0.330613
  H     -13.819051     -2.356058      3.111764
  H     -12.737397     -1.777308      1.804307
  H     -13.835001     -0.637537      2.599756
  H     -11.982369      0.476721      1.626203
  H     -10.336887      2.322633      1.302107
  H      -6.728826      3.080511      6.537975
  H     -10.177302     -0.419738      5.439676
  N      -1.901896      0.811598      3.697215
87
Coordinates from ORCA-job orca E -6668.838749467924
  N      -3.330811      0.177405      6.023316
  Mo     -3.311050      1.451781      4.331434
  N      -4.931136      2.655502      5.574509
  C      -4.299406      3.733667      6.310882
  C      -2.983287      3.249878      6.909259
  N      -2.126403      2.440679      5.965548
  C      -1.428422      1.359146      6.737357
  C      -2.446691      0.289758      7.151615
  C      -1.126880      3.277432      5.223578
  C      -1.824485      4.135370      4.171161
  N      -2.993115      3.404878      3.680503
  H      -1.927870     -0.656790      7.369578
  H      -3.010496      0.578793      8.053768
  H      -0.688099      0.916442      6.059700
  H      -0.909689      1.794332      7.605824
  H      -2.163921      5.102440      4.574865
  H      -1.120915      4.357674      3.352905
  H      -0.560940      3.894150      5.940060
  H      -0.439832      2.573727      4.738942
  H      -4.929466      4.091356      7.145555
  H      -4.129572      4.605327      5.655948
  H      -3.213690      2.600162      7.761593
  H      -2.374734      4.089799      7.279444
  C      -4.272798      3.281356     -1.023487
  C      -3.985350      2.341952      0.116047
  O      -2.869333      2.261485      0.622411
  C      -5.106908      1.501522      0.652198
  C      -6.372823      1.442696      0.049390
  C      -7.352278      0.587164      0.543573
  C      -7.081732     -0.192256      1.664702
  F      -8.049222     -1.003192      2.113565
  C      -5.851275     -0.120309      2.338751
  C      -5.594421     -0.864410      3.606485
  O      -6.191187     -1.868131      3.973252
  N      -4.580974     -0.281440      4.354016
  C      -4.193316     -0.693361      5.578730
  C      -4.874807      0.713578      1.785413
  C      -7.037087     11.574622      0.236001
  C      -6.693478     10.104730      0.133583
  O      -6.874481      9.488010     -0.912408
  C      -6.127824      9.420929      1.337882
  C      -5.884877     10.096122      2.546337
  C      -5.358700      9.415030      3.638800
  C      -5.063526      8.059647      3.517397
  F      -4.582869      7.437507      4.617476
  C      -5.283521      7.344536      2.329269
  C      -5.003783      5.879438      2.136642
  O      -5.642061      5.244943      1.286865
  N      -3.967461      5.374437      2.898796
  C      -3.997918      4.080116      3.121216
  C      -5.831900      8.055324      1.257653
  C     -13.197698     -1.523873      2.769472
  C     -12.138702     -1.233771      3.812605
  O     -12.074384     -1.902028      4.841046
  C     -11.177970     -0.118495      3.557828
  C     -11.225449      0.662450      2.389760
  C     -10.310806      1.691625      2.193730
  C      -9.335337      1.922031      3.160478
  F      -8.471261      2.938535      2.936136
  C      -9.250226      1.170888      4.340998
  C      -8.242601      1.444677      5.429251
  O      -8.606388      1.380730      6.614129
  N      -6.975081      1.702436      4.981938
  C      -6.230611      2.487161      5.746382
  C     -10.200399      0.164027      4.521172
  H      -5.004970      4.034107     -0.691134
  H      -3.344271      3.779941     -1.320626
  H      -4.700359      2.748879     -1.885893
  H      -6.596572      2.060326     -0.819858
  H      -8.338239      0.521051      0.084421
  H      -4.555808     -1.600437      6.079702
  H      -3.829674      0.685075      2.146349
  H      -7.776474     11.750544      1.032034
  H      -6.144437     12.167886      0.486639
  H      -7.443557     11.914088     -0.722480
  H      -6.110565     11.158109      2.644838
  H      -5.177807      9.913718      4.591335
  H      -4.892523      3.488553      2.869211
  H      -6.030786      7.521763      0.327572
  H     -13.815938     -2.360679      3.111245
  H     -12.735042     -1.779758      1.804132
  H     -13.833809     -0.641782      2.600582
  H     -11.983415      0.476428      1.628691
  H     -10.340237      2.324766      1.306378
  H      -6.729277      3.079932      6.539322
  H     -10.175370     -0.423332      5.439941
  N      -1.902617      0.811970      3.698226
87
Coordinates from ORCA-job orca E -6668.838750421051
  N      -3.332374      0.177976      6.023442
  Mo     -3.313043      1.451988      4.330833
  N      -4.932141      2.655522      5.575210
  C      -4.300497      3.733720      6.311465
  C      -2.984051      3.250056      6.909126
  N      -2.127747      2.441259      5.964601
  C      -1.428892      1.359576      6.735425
  C      -2.446382      0.289818      7.150361
  C      -1.128896      3.278356      5.222062
  C      -1.827274      4.135870      4.169782
  N      -2.996200      3.405217      3.680056
  H      -1.927006     -0.656792      7.366787
  H      -3.008705      0.578115      8.053670
  H      -0.689023      0.917421      6.056916
  H      -0.909485      1.794396      7.603681
  H      -2.166482      5.103087      4.573300
  H      -1.124257      4.357863      3.350966
  H      -0.562985      3.895311      5.938349
  H      -0.441690      2.574990      4.737172
  H      -4.930420      4.091091      7.146397
  H      -4.131082      4.605576      5.656674
  H      -3.213685      2.600051      7.761451
  H      -2.375283      4.089967      7.278975
  C      -4.272321      3.282189     -1.022846
  C      -3.985039      2.342273      0.116288
  O      -2.869521      2.262958      0.624008
  C      -5.106830      1.502251      0.652607
  C      -6.373017      1.444292      0.050282
  C      -7.352701      0.589003      0.544438
  C      -7.082028     -0.191403      1.664863
  F      -8.049521     -1.002362      2.113622
  C      -5.851380     -0.120363      2.338438
  C      -5.594021     -0.865544      3.605472
  O      -6.189336     -1.870646      3.970732
  N      -4.581606     -0.281828      4.353785
  C      -4.192629     -0.694397      5.577896
  C      -4.874706      0.713677      1.785507
  C      -7.029425     11.578376      0.233865
  C      -6.687303     10.108137      0.131339
  O      -6.866323      9.492351     -0.915534
  C      -6.125247      9.422977      1.336547
  C      -5.884188     10.097253      2.545887
  C      -5.361084      9.415050      3.639144
  C      -5.067006      8.059446      3.517590
  F      -4.589301      7.436180      4.618336
  C      -5.285274      7.345250      2.328607
  C      -5.006330      5.879986      2.135956
  O      -5.644855      5.245886      1.286128
  N      -3.970327      5.374661      2.898057
  C      -4.001073      4.080459      3.120645
  C      -5.830586      8.057091      1.256227
  C     -13.196502     -1.527437      2.770125
  C     -12.138330     -1.236614      3.813894
  O     -12.074409     -1.904570      4.842539
  C     -11.177981     -0.120889      3.559530
  C     -11.225486      0.660328      2.391683
  C     -10.311200      1.689933      2.196087
  C      -9.335981      1.920422      3.163079
  F      -8.472151      2.937233      2.939125
  C      -9.250814      1.168960      4.343385
  C      -8.242977      1.442635      5.431507
  O      -8.606756      1.378834      6.616361
  N      -6.975645      1.700898      4.983898
  C      -6.231319      2.485991      5.748048
  C     -10.200614      0.161715      4.523111
  H      -5.005311      4.034237     -0.690655
  H      -3.343891      3.781566     -1.318924
  H      -4.698824      2.749809     -1.885844
  H      -6.596692      2.062591     -0.818509
  H      -8.338951      0.523782      0.085759
  H      -4.552526     -1.603186      6.077633
  H      -3.829560      0.684406      2.146381
  H      -7.771203     11.754459      1.027650
  H      -6.136936     12.170421      0.487927
  H      -7.432398     11.919134     -0.725627
  H      -6.109089     11.159394      2.644469
  H      -5.181844      9.913038      4.592354
  H      -4.895930      3.489068      2.869195
  H      -6.028049      7.524077      0.325484
  H     -13.814476     -2.364509      3.111768
  H     -12.733101     -1.783339      1.805139
  H     -13.833034     -0.645786      2.600558
  H     -11.983248      0.474241      1.630412
  H     -10.340672      2.323279      1.308883
  H      -6.729900      3.078155      6.541521
  H     -10.175526     -0.425999      5.441654
  N      -1.903571      0.812586      3.699268
87
Coordinates from ORCA-job orca E -6668.838750972357
  N      -3.332727      0.177888      6.023778
  Mo     -3.313933      1.452192      4.331037
  N      -4.932558      2.655557      5.575858
  C      -4.300881      3.733396      6.312579
  C      -2.984514      3.249366      6.910051
  N      -2.128295      2.441207      5.965011
  C      -1.428906      1.359374      6.735079
  C      -2.445918      0.289273      7.150097
  C      -1.129756      3.278796      5.222523
  C      -1.828253      4.136160      4.170129
  N      -2.997427      3.405705      3.680779
  H      -1.926148     -0.657352      7.365542
  H      -3.007519      0.576871      8.054092
  H      -0.689309      0.917733      6.055928
  H      -0.909116      1.793856      7.603276
  H      -2.167043      5.103625      4.573397
  H      -1.125375      4.357560      3.351034
  H      -0.564284      3.895881      5.939050
  H      -0.442137      2.575823      4.737708
  H      -4.930920      4.090377      7.147609
  H      -4.131384      4.605560      5.658262
  H      -3.214122      2.598787      7.761965
  H      -2.375713      4.089064      7.280329
  C      -4.275302      3.283780     -1.021798
  C      -3.987367      2.343834      0.117111
  O      -2.871241      2.263406      0.623337
  C      -5.108585      1.502876      0.653271
  C      -6.374849      1.444211      0.051152
  C      -7.353744      0.587967      0.545138
  C      -7.082347     -0.192718      1.665176
  F      -8.049113     -1.004647      2.113753
  C      -5.851723     -0.121016      2.338614
  C      -5.593543     -0.866557      3.605303
  O      -6.187887     -1.872397      3.970040
  N      -4.581667     -0.282279      4.353908
  C      -4.192013     -0.695221      5.577698
  C      -4.875692      0.713920      1.785774
  C      -7.027357     11.579466      0.232083
  C      -6.685605     10.109101      0.129967
  O      -6.864969      9.493016     -0.916666
  C      -6.123673      9.424171      1.335372
  C      -5.882251     10.098773      2.544475
  C      -5.359322      9.416696      3.637907
  C      -5.065883      8.060895      3.516842
  F      -4.588316      7.437912      4.617827
  C      -5.284558      7.346419      2.328159
  C      -5.006378      5.880962      2.135824
  O      -5.644945      5.247198      1.285704
  N      -3.970999      5.375226      2.898329
  C      -4.001996      4.081102      3.121015
  C      -5.829553      8.058144      1.255579
  C     -13.195103     -1.529082      2.768933
  C     -12.137066     -1.238421      3.812898
  O     -12.073266     -1.906528      4.841436
  C     -11.177351     -0.121982      3.559266
  C     -11.225092      0.659880      2.391862
  C     -10.311329      1.690081      2.196965
  C      -9.336321      1.920517      3.164173
  F      -8.472898      2.937844      2.940854
  C      -9.250901      1.168424      4.344045
  C      -8.243038      1.441772      5.432226
  O      -8.606652      1.376775      6.617045
  N      -6.975842      1.700688      4.984563
  C      -6.231572      2.485373      5.749148
  C     -10.200191      0.160585      4.523102
  H      -5.007754      4.036060     -0.688919
  H      -3.347022      3.782855     -1.318815
  H      -4.702854      2.751535     -1.884361
  H      -6.599059      2.062655     -0.817395
  H      -8.340018      0.522187      0.086571
  H      -4.550693     -1.604849      6.076768
  H      -3.830416      0.685170      2.146363
  H      -7.769345     11.755836      1.025625
  H      -6.134868     12.171441      0.486320
  H      -7.429983     11.920167     -0.727571
  H      -6.106746     11.161031      2.642730
  H      -5.179777      9.914850      4.590975
  H      -4.896889      3.489857      2.869333
  H      -6.027205      7.524691      0.325128
  H     -13.812715     -2.366581      3.110210
  H     -12.731643     -1.784306      1.803797
  H     -13.832013     -0.647618      2.599807
  H     -11.982677      0.473908      1.630387
  H     -10.341047      2.323933      1.310125
  H      -6.730045      3.076973      6.543112
  H     -10.174872     -0.427660      5.441289
  N      -1.904101      0.813493      3.699450
87
Coordinates from ORCA-job orca E -6668.838751342896
  N      -3.334183      0.178080      6.023873
  Mo     -3.314989      1.452570      4.331037
  N      -4.933460      2.656330      5.575258
  C      -4.301702      3.733882      6.312346
  C      -2.985748      3.249248      6.910288
  N      -2.129381      2.441126      5.965472
  C      -1.430267      1.359133      6.735550
  C      -2.447470      0.289101      7.150285
  C      -1.130498      3.278603      5.223293
  C      -1.828307      4.135948      4.170361
  N      -2.997887      3.406129      3.681026
  H      -1.927852     -0.657611      7.365699
  H      -3.009118      0.576629      8.054282
  H      -0.690772      0.917387      6.056345
  H      -0.910449      1.793499      7.603779
  H      -2.166434      5.103860      4.573094
  H      -1.125125      4.356319      3.351247
  H      -0.565447      3.895777      5.940082
  H      -0.442614      2.575570      4.738978
  H      -4.931971      4.090956      7.147161
  H      -4.131664      4.606018      5.658156
  H      -3.216077      2.598491      7.761871
  H      -2.376928      4.088668      7.281192
  C      -4.276106      3.284814     -1.021376
  C      -3.988064      2.344457      0.117117
  O      -2.872011      2.263930      0.623453
  C      -5.109256      1.503155      0.652882
  C      -6.375309      1.444034      0.050348
  C      -7.354043      0.587520      0.544134
  C      -7.082805     -0.192928      1.664334
  F      -8.049549     -1.004970      2.112800
  C      -5.852379     -0.120917      2.338121
  C      -5.594329     -0.866474      3.604846
  O      -6.189091     -1.872010      3.969733
  N      -4.582654     -0.282175      4.353655
  C      -4.193220     -0.695136      5.577541
  C      -4.876466      0.714298      1.785463
  C      -7.026897     11.581087      0.232363
  C      -6.686013     10.110493      0.130570
  O      -6.867915      9.493715     -0.915215
  C      -6.121970      9.426155      1.335327
  C      -5.878050     10.101446      2.543555
  C      -5.353372      9.419827      3.636440
  C      -5.060750      8.063803      3.515749
  F      -4.581446      7.441479      4.616358
  C      -5.281905      7.348651      2.327959
  C      -5.004865      5.882971      2.135754
  O      -5.643916      5.249748      1.285482
  N      -3.970229      5.376219      2.898428
  C      -4.001889      4.082105      3.120969
  C      -5.828511      8.059968      1.255914
  C     -13.194376     -1.533156      2.770493
  C     -12.136299     -1.241546      3.814174
  O     -12.071823     -1.909320      4.842872
  C     -11.177229     -0.124718      3.559840
  C     -11.225590      0.656672      2.392145
  C     -10.312386      1.687235      2.196635
  C      -9.337255      1.918494      3.163501
  F      -8.474480      2.936247      2.939632
  C      -9.251202      1.166969      4.343679
  C      -8.243364      1.441156      5.431702
  O      -8.606746      1.375826      6.616573
  N      -6.976400      1.700953      4.983841
  C      -6.232421      2.485792      5.748596
  C     -10.199986      0.158745      4.523343
  H      -5.008169      4.037238     -0.687955
  H      -3.347865      3.783736     -1.318763
  H      -4.704274      2.752959     -1.883867
  H      -6.599481      2.062311     -0.818327
  H      -8.340153      0.521388      0.085269
  H      -4.551956     -1.604802      6.076499
  H      -3.831203      0.685885      2.146153
  H      -7.767295     11.758229      1.027223
  H      -6.133731     12.172925      0.484523
  H      -7.431259     11.921363     -0.726714
  H      -6.101907     11.163861      2.641553
  H      -5.171820      9.918436      4.588892
  H      -4.897007      3.491323      2.868913
  H      -6.028006      7.525897      0.326232
  H     -13.811296     -2.371030      3.112092
  H     -12.731045     -1.788167      1.805244
  H     -13.831957     -0.652165      2.601427
  H     -11.983274      0.470077      1.630927
  H     -10.342673      2.320761      1.309580
  H      -6.730953      3.076930      6.542859
  H     -10.174200     -0.429060      5.441792
  N      -1.905043      0.814075      3.699498
