89
Coordinates from ORCA-job orca E -6669.950834528494
  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
  H      -2.080474      1.355260      2.481608
  H      -1.674715      2.957049      2.671474
89
Coordinates from ORCA-job orca E -6669.974112024760
  N      -3.470634      0.275454      4.860519
  Mo     -3.611200      2.374028      4.713932
  N      -4.987797      2.539280      6.324041
  C      -4.347704      2.983194      7.552538
  C      -3.050247      2.202806      7.785291
  N      -2.220589      2.046176      6.550216
  C      -1.697422      0.664310      6.451916
  C      -2.823850     -0.277430      6.041536
  C      -1.117500      3.040555      6.518495
  C      -1.697819      4.425250      6.182393
  N      -2.776491      4.111001      5.294938
  H      -2.410087     -1.277251      5.843115
  H      -3.565184     -0.380043      6.851474
  H      -0.930504      0.646618      5.667487
  H      -1.243979      0.337998      7.401242
  H      -2.058796      4.956370      7.076767
  H      -0.945981      5.061606      5.693410
  H      -0.572689      3.052378      7.473600
  H      -0.427034      2.749022      5.718164
  H      -5.004129      2.838641      8.425068
  H      -4.144090      4.064825      7.481217
  H      -3.319867      1.207243      8.154207
  H      -2.467148      2.701600      8.572417
  C      -4.988567      4.749523     -1.471356
  C      -4.946138      3.839238     -0.276705
  O      -4.750908      4.267269      0.861252
  C      -5.166228      2.379546     -0.492990
  C      -5.848349      1.852314     -1.599509
  C      -6.104389      0.490416     -1.666217
  C      -5.692332     -0.344491     -0.630357
  F      -6.020098     -1.647042     -0.711738
  C      -4.992007      0.137180      0.482232
  C      -4.576940     -0.743888      1.644903
  O      -4.548461     -1.972966      1.576730
  N      -4.313754     -0.004426      2.773884
  C      -3.752022     -0.520286      3.843338
  C      -4.723638      1.511052      0.510234
  C      -7.555148     10.178793     -0.518487
  C      -7.097995      8.845376      0.010656
  O      -7.291162      7.801362     -0.597392
  C      -6.378957      8.833056      1.329312
  C      -5.922032      9.992774      1.970272
  C      -5.248480      9.906226      3.182191
  C      -5.014032      8.660173      3.750754
  F      -4.384445      8.625453      4.942133
  C      -5.454374      7.475910      3.139501
  C      -5.218401      6.105069      3.668886
  O      -6.018597      5.190341      3.442647
  N      -4.036071      5.943044      4.377660
  C      -3.691175      4.716377      4.622323
  C      -6.148063      7.595290      1.933984
  C     -13.676513     -0.785237      3.880305
  C     -12.659189     -0.122172      4.772725
  O     -12.900863      0.166008      5.935627
  C     -11.312051      0.178984      4.176253
  C     -10.880465     -0.350178      2.952523
  C      -9.618214     -0.035043      2.466140
  C      -8.788467      0.797064      3.206099
  F      -7.581106      1.101848      2.665852
  C      -9.172910      1.344746      4.432283
  C      -8.342162      2.241741      5.305071
  O      -8.899435      3.098000      6.004533
  N      -6.989876      2.021832      5.271234
  C      -6.302643      2.460829      6.309183
  C     -10.453830      1.020897      4.888863
  H      -6.029630      4.856248     -1.806693
  H      -4.610332      5.739399     -1.200826
  H      -4.408070      4.328634     -2.300011
  H      -6.202207      2.500817     -2.398012
  H      -6.641188      0.057651     -2.507844
  H      -3.498700     -1.594984      3.903775
  H      -4.154021      1.909299      1.341181
  H      -8.153836     10.705465      0.233686
  H      -6.682492     10.800284     -0.757111
  H      -8.145476     10.028456     -1.426535
  H      -6.085837     10.972685      1.528374
  H      -4.898014     10.796970      3.699125
  H      -4.373561      3.899862      4.126797
  H      -6.507962      6.687907      1.452808
  H     -14.639519     -0.829328      4.396788
  H     -13.350942     -1.806869      3.645529
  H     -13.780550     -0.234864      2.938421
  H     -11.519034     -1.010377      2.370639
  H      -9.259844     -0.423553      1.515144
  H      -6.861033      2.739742      7.222317
  H     -10.787534      1.443791      5.834258
  N      -2.175254      2.234264      3.196286
  H      -1.959013      1.392503      2.659638
  H      -1.575384      2.995164      2.869985
89
Coordinates from ORCA-job orca E -6669.987259184379
  N      -3.471464      0.213823      4.926893
  Mo     -3.604036      2.297704      4.759990
  N      -4.944234      2.491323      6.400748
  C      -4.279714      2.944578      7.618550
  C      -2.991191      2.151929      7.825699
  N      -2.188670      1.979481      6.561347
  C      -1.670427      0.583346      6.460227
  C      -2.806544     -0.354322      6.090202
  C      -1.074479      2.970865      6.478106
  C      -1.643393      4.355438      6.138092
  N      -2.750744      4.053078      5.281751
  H      -2.407039     -1.359787      5.881223
  H      -3.525918     -0.450563      6.922577
  H      -0.923344      0.566230      5.655106
  H      -1.188926      0.272100      7.403456
  H      -1.977481      4.903987      7.034456
  H      -0.895090      4.975840      5.620443
  H      -0.503926      2.983916      7.420001
  H      -0.413303      2.651795      5.662353
  H      -4.920958      2.811637      8.505897
  H      -4.060858      4.024179      7.541605
  H      -3.254291      1.154974      8.201437
  H      -2.374847      2.645662      8.593844
  C      -4.830915      4.981519     -1.334013
  C      -4.792512      4.059144     -0.137191
  O      -4.507081      4.480733      0.981730
  C      -5.122373      2.610973     -0.344828
  C      -5.864135      2.147706     -1.445710
  C      -6.215666      0.803243     -1.535901
  C      -5.832749     -0.078859     -0.525957
  F      -6.246422     -1.357963     -0.636939
  C      -5.080820      0.334378      0.588235
  C      -4.702159     -0.598907      1.717795
  O      -4.723707     -1.831752      1.600335
  N      -4.371968      0.090856      2.868950
  C      -3.807392     -0.530562      3.879009
  C      -4.727911      1.692408      0.639187
  C      -7.657033      9.870441     -0.716726
  C      -7.187565      8.565472     -0.110588
  O      -7.395828      7.488923     -0.665889
  C      -6.449149      8.624339      1.196301
  C      -5.987665      9.827952      1.758453
  C      -5.288603      9.821975      2.963167
  C      -5.037193      8.610024      3.603220
  F      -4.383161      8.658856      4.782271
  C      -5.482732      7.382938      3.076550
  C      -5.237794      6.035209      3.677321
  O      -6.049480      5.125696      3.506079
  N      -4.025869      5.895088      4.370207
  C      -3.682677      4.669785      4.625098
  C      -6.199675      7.424236      1.874821
  C     -13.621474     -0.822268      3.765890
  C     -12.608180     -0.216014      4.715231
  O     -12.861568     -0.061778      5.908750
  C     -11.279658      0.192847      4.149039
  C     -10.852053     -0.191491      2.864540
  C      -9.605534      0.210237      2.392527
  C      -8.785793      0.986398      3.209474
  F      -7.611700      1.388510      2.688711
  C      -9.163825      1.389989      4.498731
  C      -8.328682      2.219466      5.437950
  O      -8.897966      3.001694      6.218983
  N      -6.965748      2.016089      5.356168
  C      -6.275592      2.417278      6.403780
  C     -10.431002      0.983173      4.937662
  H      -5.880660      5.166038     -1.622360
  H      -4.372011      5.944017     -1.076561
  H      -4.321643      4.529922     -2.199906
  H      -6.187703      2.837159     -2.229935
  H      -6.800247      0.421856     -2.376993
  H      -3.595683     -1.617201      3.877852
  H      -4.123742      2.042156      1.478015
  H      -8.249120     10.449004      0.010286
  H      -6.787677     10.485263     -1.005708
  H      -8.260798      9.663433     -1.609063
  H      -6.167018     10.782243      1.256980
  H      -4.931944     10.748426      3.420016
  H      -4.405245      3.851580      4.151772
  H      -6.560487      6.483015      1.454387
  H     -14.578333     -0.952653      4.287190
  H     -13.267210     -1.807468      3.417671
  H     -13.759868     -0.183676      2.879340
  H     -11.487126     -0.807185      2.222757
  H      -9.252552     -0.063658      1.395185
  H      -6.815051      2.692660      7.330741
  H     -10.761662      1.295618      5.930533
  N      -2.268068      2.158342      3.216135
  H      -2.080501      1.311899      2.680153
  H      -1.686433      2.918820      2.861623
89
Coordinates from ORCA-job orca E -6669.995513918417
  N      -3.448507      0.168338      5.006278
  Mo     -3.576979      2.237533      4.797781
  N      -4.893380      2.465605      6.457790
  C      -4.216046      2.932413      7.662870
  C      -2.932506      2.134023      7.860097
  N      -2.152186      1.944626      6.578836
  C      -1.628538      0.542561      6.488809
  C      -2.769125     -0.399725      6.155601
  C      -1.035361      2.934767      6.451731
  C      -1.597782      4.315194      6.095567
  N      -2.722085      4.014770      5.258367
  H      -2.381773     -1.410569      5.947708
  H      -3.469963     -0.483031      7.004689
  H      -0.895888      0.523957      5.670859
  H      -1.126420      0.256310      7.429032
  H      -1.915525      4.882339      6.986836
  H      -0.850647      4.919542      5.557156
  H      -0.448588      2.957674      7.383581
  H      -0.394335      2.589319      5.630714
  H      -4.847828      2.814203      8.559474
  H      -3.987708      4.009160      7.573321
  H      -3.187426      1.138488      8.245082
  H      -2.291741      2.627957      8.608299
  C      -4.920497      5.123449     -1.133089
  C      -4.799155      4.183812      0.048470
  O      -4.330979      4.571788      1.115217
  C      -5.266495      2.768225     -0.116048
  C      -6.144813      2.376325     -1.141719
  C      -6.600784      1.061216     -1.211582
  C      -6.180071      0.137863     -0.255090
  F      -6.688085     -1.109213     -0.345074
  C      -5.300868      0.481298      0.789351
  C      -4.876362     -0.490066      1.860185
  O      -4.971308     -1.717763      1.722017
  N      -4.436944      0.157108      3.004441
  C      -3.843357     -0.538725      3.951703
  C      -4.856481      1.811372      0.822157
  C      -7.664155      9.632462     -0.884133
  C      -7.205082      8.351933     -0.215552
  O      -7.443619      7.255225     -0.719516
  C      -6.448700      8.458374      1.073024
  C      -5.963460      9.683884      1.566314
  C      -5.242099      9.729741      2.757000
  C      -4.996064      8.545838      3.451094
  F      -4.317620      8.643361      4.613673
  C      -5.466045      7.300600      2.997587
  C      -5.230633      5.977545      3.659467
  O      -6.060463      5.079460      3.549347
  N      -4.001339      5.855719      4.337878
  C      -3.662317      4.633240      4.608283
  C      -6.202915      7.290563      1.807028
  C     -13.418232     -0.921629      3.467204
  C     -12.432502     -0.381259      4.486599
  O     -12.694640     -0.405008      5.689648
  C     -11.140229      0.179975      3.986808
  C     -10.706970      0.000929      2.658625
  C      -9.492883      0.536035      2.237838
  C      -8.708053      1.240945      3.151125
  F      -7.576595      1.791447      2.684719
  C      -9.092346      1.437105      4.488771
  C      -8.284676      2.181638      5.518446
  O      -8.882045      2.843811      6.384074
  N      -6.913119      2.028371      5.408348
  C      -6.229073      2.394663      6.471627
  C     -10.329062      0.903958      4.873298
  H      -5.979106      5.400597     -1.280889
  H      -4.353560      6.040173     -0.931337
  H      -4.569444      4.649231     -2.063406
  H      -6.488200      3.099348     -1.885925
  H      -7.289963      0.735099     -1.994051
  H      -3.681158     -1.630915      3.911659
  H      -4.159149      2.109375      1.608860
  H      -8.237092     10.261256     -0.183565
  H      -6.792500     10.221828     -1.217231
  H      -8.282894      9.386357     -1.755634
  H      -6.140784     10.613519      1.020289
  H      -4.864823     10.671765      3.161505
  H      -4.414222      3.814675      4.158027
  H      -6.580404      6.334730      1.440001
  H     -14.358228     -1.178544      3.971017
  H     -13.010036     -1.828194      2.988048
  H     -13.607547     -0.185408      2.669791
  H     -11.315917     -0.556857      1.943208
  H      -9.139656      0.425565      1.209860
  H      -6.755552      2.660174      7.407707
  H     -10.665474      1.057478      5.900981
  N      -2.305002      2.106084      3.244747
  H      -2.127713      1.255276      2.711653
  H      -1.740774      2.871122      2.871177
89
Coordinates from ORCA-job orca E -6670.000318678796
  N      -3.486789      0.090174      5.106828
  Mo     -3.603457      2.133625      4.776149
  N      -4.879139      2.466834      6.457127
  C      -4.174799      2.986546      7.621458
  C      -2.897654      2.182782      7.827456
  N      -2.155367      1.922372      6.533112
  C      -1.634460      0.510818      6.505181
  C      -2.788353     -0.439812      6.254863
  C      -1.033392      2.895536      6.316616
  C      -1.585268      4.259827      5.898087
  N      -2.735128      3.938786      5.100322
  H      -2.422363     -1.465618      6.084963
  H      -3.463528     -0.471430      7.127403
  H      -0.924143      0.452831      5.670251
  H      -1.105560      0.283054      7.445962
  H      -1.874465      4.879522      6.763881
  H      -0.840511      4.821432      5.312315
  H      -0.422306      2.960007      7.230647
  H      -0.421336      2.490815      5.500881
  H      -4.787996      2.921552      8.536446
  H      -3.933325      4.054055      7.474716
  H      -3.146766      1.206978      8.262309
  H      -2.223064      2.699724      8.528646
  C      -4.549394      5.175620     -0.857556
  C      -4.507664      4.203871      0.303069
  O      -3.938694      4.500736      1.350826
  C      -5.171572      2.872031      0.142125
  C      -6.125218      2.614832     -0.857776
  C      -6.746162      1.368854     -0.932013
  C      -6.407380      0.380096     -0.008705
  F      -7.062809     -0.795663     -0.106306
  C      -5.460846      0.594261      1.010337
  C      -5.100843     -0.429630      2.044477
  O      -5.295657     -1.641437      1.890381
  N      -4.548497      0.158435      3.175477
  C      -3.955164     -0.603531      4.077055
  C      -4.862823      1.858046      1.051795
  C      -7.883984      9.635911     -0.884289
  C      -7.423586      8.336885     -0.252868
  O      -7.752838      7.256498     -0.740878
  C      -6.567503      8.403980      0.968442
  C      -6.009731      9.613114      1.424126
  C      -5.204961      9.635024      2.558873
  C      -4.951376      8.442099      3.233818
  F      -4.193713      8.515414      4.348342
  C      -5.485066      7.213163      2.816516
  C      -5.250439      5.886772      3.476562
  O      -6.108959      5.013572      3.426000
  N      -4.001469      5.759831      4.123622
  C      -3.682059      4.543308      4.444566
  C      -6.303051      7.226947      1.680375
  C     -13.263118     -1.051055      3.286405
  C     -12.298411     -0.544814      4.343809
  O     -12.553306     -0.696598      5.538892
  C     -11.050528      0.134919      3.898431
  C     -10.626422      0.110653      2.555753
  C      -9.452560      0.753167      2.176640
  C      -8.695631      1.411062      3.147532
  F      -7.610826      2.079700      2.729023
  C      -9.071367      1.449065      4.502284
  C      -8.282667      2.138677      5.582018
  O      -8.894935      2.707760      6.498802
  N      -6.906851      2.033721      5.441899
  C      -6.214581      2.406494      6.498776
  C     -10.269852      0.815059      4.844016
  H      -5.560705      5.605861     -0.951725
  H      -3.849123      5.996066     -0.664179
  H      -4.310159      4.681626     -1.811675
  H      -6.396195      3.388995     -1.578222
  H      -7.496075      1.146344     -1.692791
  H      -3.858906     -1.700208      4.025560
  H      -4.114321      2.056327      1.821859
  H      -8.373255     10.288078     -0.144099
  H      -7.022619     10.194507     -1.287289
  H      -8.578850      9.413098     -1.701739
  H      -6.200312     10.547795      0.893963
  H      -4.772201     10.562371      2.937456
  H      -4.472064      3.720599      4.054131
  H      -6.738099      6.286225      1.344397
  H     -14.177227     -1.408036      3.774204
  H     -12.810648     -1.883342      2.721705
  H     -13.508470     -0.262595      2.558141
  H     -11.214424     -0.409007      1.797366
  H      -9.110689      0.765707      1.140156
  H      -6.716867      2.696736      7.439273
  H     -10.600181      0.848483      5.883756
  N      -2.398757      1.950490      3.204982
  H      -2.236757      1.077836      2.701787
  H      -1.852085      2.703589      2.783227
89
Coordinates from ORCA-job orca E -6670.002504429778
  N      -3.459829      0.103358      5.188147
  Mo     -3.577179      2.131738      4.816856
  N      -4.857071      2.485671      6.497477
  C      -4.158118      3.014841      7.656734
  C      -2.881362      2.211892      7.870844
  N      -2.143382      1.944599      6.576608
  C      -1.603961      0.538497      6.563420
  C      -2.753361     -0.421551      6.327035
  C      -1.024969      2.919560      6.348719
  C      -1.577364      4.276943      5.917446
  N      -2.723391      3.951179      5.113131
  H      -2.392225     -1.449607      6.162781
  H      -3.421063     -0.443855      7.205109
  H      -0.895074      0.482310      5.728043
  H      -1.069868      0.333942      7.505432
  H      -1.870726      4.904344      6.775853
  H      -0.827912      4.832803      5.332815
  H      -0.414479      2.993364      7.262011
  H      -0.413584      2.504339      5.538463
  H      -4.773407      2.958564      8.570756
  H      -3.914697      4.080362      7.501240
  H      -3.127347      1.237397      8.308535
  H      -2.199603      2.729005      8.563884
  C      -5.020488      4.984897     -1.061851
  C      -4.828976      4.087281      0.139667
  O      -4.102094      4.426718      1.070709
  C      -5.540825      2.776952      0.167643
  C      -6.611717      2.478798     -0.690267
  C      -7.255645      1.248026     -0.602309
  C      -6.819329      0.316147      0.337059
  F      -7.492231     -0.851790      0.394997
  C      -5.760041      0.577863      1.222846
  C      -5.294879     -0.391039      2.261069
  O      -5.501571     -1.604165      2.178396
  N      -4.622769      0.215860      3.318494
  C      -3.980307     -0.569926      4.174658
  C      -5.146809      1.826016      1.109000
  C      -7.633960      9.820498     -0.888112
  C      -7.217544      8.502284     -0.270398
  O      -7.559668      7.440987     -0.788195
  C      -6.391443      8.524399      0.968416
  C      -5.822890      9.712098      1.462772
  C      -5.045957      9.693897      2.614689
  C      -4.832774      8.482450      3.268452
  F      -4.101384      8.515633      4.401859
  C      -5.377706      7.274850      2.813251
  C      -5.186507      5.934086      3.456764
  O      -6.049932      5.069553      3.357176
  N      -3.958830      5.780289      4.128169
  C      -3.662426      4.558321      4.452436
  C      -6.166643      7.328835      1.659730
  C     -12.943625     -1.260004      2.954468
  C     -12.031238     -0.772027      4.063567
  O     -12.282715     -1.049942      5.234616
  C     -10.842055      0.042054      3.701067
  C     -10.415334      0.183355      2.368167
  C      -9.296475      0.948930      2.064517
  C      -8.594736      1.564856      3.100686
  F      -7.564913      2.358273      2.761365
  C      -8.974315      1.436208      4.447841
  C      -8.240448      2.075873      5.593373
  O      -8.890881      2.526645      6.545364
  N      -6.861522      2.050012      5.460056
  C      -6.187107      2.419989      6.531793
  C     -10.119277      0.683976      4.714841
  H      -6.022038      5.443432     -1.035441
  H      -4.278384      5.789044     -1.025206
  H      -4.937523      4.428101     -2.005227
  H      -6.952417      3.207069     -1.425753
  H      -8.093930      0.992032     -1.248888
  H      -3.928866     -1.666908      4.119388
  H      -4.313204      2.062184      1.771437
  H      -8.126762     10.470367     -0.150954
  H      -6.754242     10.368445     -1.259597
  H      -8.311878      9.624673     -1.724466
  H      -5.984048     10.659309      0.949751
  H      -4.605357     10.601973      3.024060
  H      -4.464288      3.744809      4.065817
  H      -6.613757      6.405881      1.295030
  H     -13.825094     -1.731403      3.399795
  H     -12.423141     -1.997773      2.324415
  H     -13.250616     -0.436171      2.294538
  H     -10.959594     -0.302668      1.559550
  H      -8.957401      1.090594      1.039130
  H      -6.694276      2.693773      7.473246
  H     -10.452961      0.588971      5.748290
  N      -2.367327      1.972453      3.247572
  H      -2.193368      1.103646      2.739574
  H      -1.830235      2.735258      2.830294
89
Coordinates from ORCA-job orca E -6670.006053133946
  N      -3.451846      0.152324      5.087717
  Mo     -3.604554      2.177312      4.771114
  N      -4.969271      2.439433      6.418646
  C      -4.330144      2.951503      7.612733
  C      -3.045574      2.170794      7.855167
  N      -2.257596      1.964996      6.587476
  C      -1.674326      0.578351      6.553269
  C      -2.785973     -0.405213      6.228265
  C      -1.157866      2.973544      6.445199
  C      -1.725081      4.331017      6.039861
  N      -2.821528      4.011068      5.164254
  H      -2.395357     -1.417519      6.040615
  H      -3.491899     -0.475361      7.072805
  H      -0.927983      0.573692      5.750443
  H      -1.176393      0.363280      7.510937
  H      -2.073881      4.919728      6.903974
  H      -0.959454      4.923592      5.516622
  H      -0.591085      3.029209      7.386780
  H      -0.500874      2.601423      5.650897
  H      -4.977567      2.849875      8.499815
  H      -4.110591      4.026793      7.497661
  H      -3.285995      1.177704      8.249288
  H      -2.397218      2.675245      8.586670
  C      -5.036149      5.032109     -1.422765
  C      -4.851034      4.189965     -0.186276
  O      -4.215295      4.608835      0.780260
  C      -5.456327      2.835733     -0.156616
  C      -6.419794      2.420423     -1.086326
  C      -6.961554      1.146660     -0.998086
  C      -6.533070      0.293164      0.013536
  F      -7.099764     -0.928663      0.063898
  C      -5.586338      0.674368      0.973770
  C      -5.144000     -0.238224      2.068851
  O      -5.251134     -1.457282      1.975564
  N      -4.553911      0.367695      3.178157
  C      -3.933192     -0.459370      4.025568
  C      -5.068487      1.961284      0.857473
  C      -7.128048     10.118837     -0.959197
  C      -6.781261      8.782058     -0.347820
  O      -7.060149      7.741412     -0.935763
  C      -6.097323      8.755085      0.970976
  C      -5.585805      9.916711      1.572406
  C      -4.936086      9.844582      2.796009
  C      -4.793136      8.606671      3.415194
  F      -4.184002      8.586429      4.618116
  C      -5.288480      7.425199      2.854306
  C      -5.166290      6.059446      3.454009
  O      -6.005609      5.193719      3.220182
  N      -4.008502      5.869595      4.207921
  C      -3.731694      4.631516      4.485860
  C      -5.949913      7.533728      1.630394
  C     -13.183845     -1.633084      3.593391
  C     -12.185412     -1.074336      4.583678
  O     -12.318912     -1.293176      5.782297
  C     -11.052989     -0.261511      4.072387
  C     -10.758259     -0.171222      2.704376
  C      -9.687133      0.592607      2.266027
  C      -8.898741      1.261541      3.198274
  F      -7.898786      2.037468      2.728667
  C      -9.153642      1.191191      4.574692
  C      -8.348040      1.897237      5.626609
  O      -8.934151      2.346929      6.615132
  N      -6.984097      1.923883      5.396170
  C      -6.288256      2.331445      6.444304
  C     -10.250590      0.435138      4.980428
  H      -6.069192      5.408072     -1.473955
  H      -4.362846      5.891919     -1.365181
  H      -4.848698      4.459648     -2.337395
  H      -6.753046      3.087982     -1.876595
  H      -7.714197      0.795531     -1.698680
  H      -3.871837     -1.547968      3.905575
  H      -4.321908      2.294781      1.574326
  H      -7.699878     10.742215     -0.261469
  H      -6.216797     10.677195     -1.210887
  H      -7.707261      9.951018     -1.869840
  H      -5.690543     10.882472      1.086539
  H      -4.540712     10.729153      3.287662
  H      -4.504484      3.835164      4.027934
  H      -6.357090      6.630925      1.181073
  H     -14.006065     -2.093873      4.145254
  H     -12.710670     -2.391683      2.955954
  H     -13.569408     -0.852907      2.926196
  H     -11.366362     -0.698106      1.974708
  H      -9.451597      0.690495      1.212331
  H      -6.787574      2.565997      7.399119
  H     -10.485557      0.384210      6.041739
  N      -2.298415      2.144603      3.246837
  H      -2.061305      1.311000      2.703709
  H      -1.773966      2.948375      2.895340
89
Coordinates from ORCA-job orca E -6670.012153284427
  N      -3.481956      0.052133      5.092732
  Mo     -3.643180      2.055423      4.713471
  N      -4.982267      2.360298      6.380623
  C      -4.314362      2.901184      7.551699
  C      -3.026699      2.124637      7.788165
  N      -2.263764      1.890252      6.507575
  C      -1.670594      0.502219      6.496896
  C      -2.784589     -0.494599      6.220906
  C      -1.170581      2.902326      6.322096
  C      -1.754919      4.247966      5.900024
  N      -2.861130      3.903025      5.045991
  H      -2.398576     -1.510243      6.039026
  H      -3.467397     -0.550143      7.086523
  H      -0.943008      0.480274      5.676216
  H      -1.149232      0.313946      7.448995
  H      -2.095268      4.853233      6.756430
  H      -0.999861      4.834953      5.353947
  H      -0.584383      2.982027      7.251023
  H      -0.526467      2.518741      5.521879
  H      -4.943598      2.823450      8.454516
  H      -4.094038      3.973318      7.406781
  H      -3.263665      1.140773      8.209895
  H      -2.363171      2.644231      8.496496
  C      -4.523260      5.581416     -0.824753
  C      -4.384619      4.576539      0.293602
  O      -3.625658      4.786195      1.240062
  C      -5.186572      3.321863      0.228258
  C      -6.233481      3.144508     -0.690535
  C      -6.949779      1.953488     -0.708537
  C      -6.614328      0.941359      0.186691
  F      -7.348426     -0.188533      0.136221
  C      -5.591611      1.083134      1.138178
  C      -5.241901     -0.000270      2.105600
  O      -5.511436     -1.182826      1.890084
  N      -4.594310      0.422070      3.268303
  C      -4.046864     -0.513308      4.050596
  C      -4.896530      2.294926      1.131587
  C      -7.219658      9.685577     -1.330922
  C      -6.869313      8.390449     -0.632230
  O      -7.142950      7.310281     -1.152333
  C      -6.183296      8.452444      0.688792
  C      -5.677353      9.653422      1.217547
  C      -5.021566      9.660663      2.442700
  C      -4.865280      8.462866      3.137199
  F      -4.249953      8.526029      4.336226
  C      -5.356815      7.243032      2.649656
  C      -5.224653      5.908879      3.319302
  O      -6.065650      5.032800      3.128693
  N      -4.055790      5.746942      4.064252
  C      -3.781877      4.511801      4.364565
  C      -6.026187      7.274184      1.423624
  C     -13.204672     -1.809847      3.669769
  C     -12.183899     -1.268410      4.650028
  O     -12.253697     -1.563244      5.840897
  C     -11.105161     -0.380013      4.137260
  C     -10.885295     -0.188570      2.763128
  C      -9.863313      0.642851      2.323832
  C      -9.047956      1.275738      3.259446
  F      -8.103257      2.117262      2.792611
  C      -9.226411      1.106333      4.640769
  C      -8.390501      1.772612      5.699365
  O      -8.952224      2.169272      6.729024
  N      -7.033659      1.830376      5.419218
  C      -6.304781      2.251885      6.440037
  C     -10.278265      0.285988      5.050116
  H      -5.490644      6.104639     -0.747099
  H      -3.725181      6.325786     -0.731001
  H      -4.485712      5.102112     -1.812103
  H      -6.495432      3.934927     -1.393627
  H      -7.770512      1.788459     -1.406160
  H      -4.063298     -1.597736      3.875068
  H      -4.083403      2.442496      1.842729
  H      -7.796992     10.352822     -0.674977
  H      -6.307166     10.230803     -1.617032
  H      -7.797386      9.456630     -2.231953
  H      -5.789890     10.589603      0.671710
  H      -4.629238     10.579110      2.878478
  H      -4.562172      3.715384      3.939406
  H      -6.429108      6.340857      1.030632
  H     -13.983726     -2.338308      4.228386
  H     -12.729571     -2.510213      2.965662
  H     -13.652464     -1.006648      3.067380
  H     -11.515151     -0.689000      2.028217
  H      -9.688437      0.820912      1.264911
  H      -6.781211      2.502120      7.404265
  H     -10.455958      0.157269      6.118273
  N      -2.353317      2.000627      3.166913
  H      -2.122628      1.161615      2.632595
  H      -1.837156      2.798952      2.796025
89
Coordinates from ORCA-job orca E -6670.016458961292
  N      -3.514000      0.039063      5.191130
  Mo     -3.650050      2.021194      4.722371
  N      -4.973019      2.413820      6.385814
  C      -4.280881      2.989871      7.533098
  C      -3.005671      2.199928      7.789713
  N      -2.256644      1.904623      6.508985
  C      -1.676669      0.509360      6.548199
  C      -2.804856     -0.481132      6.327055
  C      -1.148928      2.894622      6.275975
  C      -1.720973      4.231517      5.813809
  N      -2.836453      3.870386      4.979699
  H      -2.436594     -1.508684      6.175198
  H      -3.474252     -0.495178      7.205504
  H      -0.959716      0.445834      5.719368
  H      -1.145861      0.353144      7.501945
  H      -2.049171      4.870942      6.650369
  H      -0.962391      4.791233      5.242869
  H      -0.550908      2.999299      7.195741
  H      -0.518397      2.474756      5.482404
  H      -4.903732      2.960346      8.443360
  H      -4.040047      4.051219      7.345409
  H      -3.258823      1.236472      8.250392
  H      -2.327051      2.733742      8.474102
  C      -4.234951      5.231702     -1.119451
  C      -4.226763      4.361373      0.118047
  O      -3.532155      4.656998      1.088720
  C      -5.077102      3.131482      0.135129
  C      -6.084510      2.903942     -0.819232
  C      -6.853892      1.744321     -0.764556
  C      -6.598190      0.802895      0.228976
  F      -7.367558     -0.305076      0.231941
  C      -5.604490      0.988603      1.209951
  C      -5.308366     -0.049579      2.239842
  O      -5.611703     -1.237103      2.071152
  N      -4.645727      0.400039      3.386318
  C      -4.132540     -0.539167      4.185901
  C      -4.869314      2.178528      1.142250
  C      -7.545987      9.940482     -1.029620
  C      -7.128986      8.604618     -0.448269
  O      -7.429867      7.555369     -1.020296
  C      -6.344337      8.589263      0.822002
  C      -5.821378      9.763740      1.396475
  C      -5.080523      9.702680      2.573142
  C      -4.855254      8.463222      3.172835
  F      -4.161853      8.463440      4.330814
  C      -5.354524      7.264714      2.633243
  C      -5.164205      5.889136      3.203936
  O      -6.008649      5.019389      3.001358
  N      -3.992763      5.714225      3.947571
  C      -3.751432      4.478803      4.282820
  C      -6.111682      7.365089      1.461312
  C     -13.168476     -1.754900      3.550415
  C     -12.171533     -1.216221      4.560089
  O     -12.263852     -1.527071      5.748886
  C     -11.088168     -0.311877      4.077879
  C     -10.849618     -0.095855      2.707146
  C      -9.823452      0.748180      2.295317
  C      -9.024203      1.367850      3.255644
  F      -8.078511      2.217043      2.816481
  C      -9.220208      1.177052      4.634003
  C      -8.399665      1.833798      5.714589
  O      -8.981465      2.224459      6.740820
  N      -7.037308      1.888423      5.446073
  C      -6.302594      2.325722      6.455085
  C     -10.276494      0.343888      5.015755
  H      -5.185089      5.787025     -1.191451
  H      -3.417619      5.959456     -1.047561
  H      -4.135995      4.635476     -2.039904
  H      -6.281861      3.637988     -1.603842
  H      -7.650817      1.547493     -1.485167
  H      -4.200201     -1.626853      4.038612
  H      -4.075764      2.357031      1.873682
  H      -8.081535     10.553750     -0.286880
  H      -6.661073     10.519776     -1.344301
  H      -8.187929      9.764502     -1.901094
  H      -5.990697     10.734864      0.925613
  H      -4.675642     10.600589      3.045329
  H      -4.551475      3.691326      3.891731
  H      -6.531404      6.451218      1.038739
  H     -13.955847     -2.299139      4.085831
  H     -12.670431     -2.442723      2.845646
  H     -13.612325     -0.946057      2.948070
  H     -11.468167     -0.587824      1.952773
  H      -9.633328      0.945348      1.238114
  H      -6.776775      2.617673      7.410171
  H     -10.469425      0.196699      6.080857
  N      -2.365915      1.901278      3.174778
  H      -2.151504      1.045245      2.664093
  H      -1.840515      2.680669      2.779697
89
Coordinates from ORCA-job orca E -6670.019407063272
  N      -3.460691      0.079608      5.171958
  Mo     -3.634321      2.059140      4.718037
  N      -5.012635      2.394201      6.358237
  C      -4.360466      2.969489      7.524024
  C      -3.074422      2.204134      7.800826
  N      -2.290203      1.951930      6.535935
  C      -1.663588      0.578622      6.567581
  C      -2.754849     -0.445015      6.302931
  C      -1.207815      2.978381      6.350908
  C      -1.808616      4.306997      5.904090
  N      -2.886721      3.931926      5.025795
  H      -2.355882     -1.457235      6.134014
  H      -3.437704     -0.497234      7.168791
  H      -0.926347      0.554366      5.755810
  H      -1.150615      0.428024      7.530125
  H      -2.180334      4.917267      6.743508
  H      -1.049653      4.901845      5.371432
  H      -0.635393      3.080233      7.286338
  H      -0.547250      2.593916      5.564900
  H      -5.004074      2.913588      8.417969
  H      -4.140463      4.037306      7.354394
  H      -3.316380      1.227411      8.236293
  H      -2.423206      2.738591      8.508900
  C      -4.528854      5.057129     -1.402815
  C      -4.419064      4.238469     -0.139508
  O      -3.637796      4.556385      0.755975
  C      -5.273351      3.027191     -0.001217
  C      -6.333095      2.750166     -0.878673
  C      -7.090375      1.596368     -0.714079
  C      -6.770536      0.712764      0.311358
  F      -7.529617     -0.394747      0.421175
  C      -5.726348      0.958206      1.222077
  C      -5.360329     -0.021066      2.280369
  O      -5.633058     -1.217283      2.172974
  N      -4.643870      0.458901      3.382871
  C      -4.086238     -0.484073      4.163119
  C      -5.004916      2.138376      1.043585
  C      -7.093588     10.230786     -1.065923
  C      -6.742970      8.870717     -0.505981
  O      -6.992825      7.851172     -1.146863
  C      -6.084740      8.794635      0.828241
  C      -5.615368      9.937733      1.498930
  C      -4.988327      9.819338      2.732812
  C      -4.823782      8.554937      3.294665
  F      -4.238689      8.497238      4.508446
  C      -5.274570      7.387264      2.662081
  C      -5.137584      5.992161      3.195415
  O      -5.942898      5.123610      2.858962
  N      -4.022420      5.786916      4.005071
  C      -3.786432      4.541322      4.313769
  C      -5.918007      7.543978      1.431901
  C     -13.097468     -2.008425      3.620872
  C     -12.090956     -1.451028      4.606380
  O     -12.125543     -1.792599      5.786120
  C     -11.067350     -0.489511      4.112315
  C     -10.895207     -0.216915      2.744445
  C      -9.921108      0.679291      2.323755
  C      -9.107335      1.295249      3.271598
  F      -8.202608      2.189940      2.826807
  C      -9.242159      1.052121      4.645906
  C      -8.413311      1.709882      5.716295
  O      -8.971039      2.032827      6.774207
  N      -7.065762      1.824105      5.410868
  C      -6.333377      2.269506      6.419068
  C     -10.246169      0.165815      5.038463
  H      -5.476778      5.617319     -1.416032
  H      -3.702686      5.775356     -1.430665
  H      -4.513764      4.424917     -2.300570
  H      -6.577286      3.437057     -1.688148
  H      -7.925756      1.359005     -1.371373
  H      -4.167146     -1.565758      4.007568
  H      -4.169695      2.357519      1.709379
  H      -7.693737     10.815738     -0.354750
  H      -6.181578     10.812693     -1.267876
  H      -7.647722     10.096930     -2.000056
  H      -5.736400     10.926526      1.058525
  H      -4.626170     10.689750      3.278385
  H      -4.558494      3.760779      3.881529
  H      -6.300648      6.654302      0.934095
  H     -13.836618     -2.600080      4.169770
  H     -12.597019     -2.652934      2.882337
  H     -13.598876     -1.208459      3.058352
  H     -11.522972     -0.705538      2.000541
  H      -9.782220      0.918189      1.270831
  H      -6.811797      2.533680      7.378941
  H     -10.391151     -0.023361      6.102095
  N      -2.269946      2.037170      3.218146
  H      -2.006100      1.208711      2.682143
  H      -1.755440      2.848953      2.874738
89
Coordinates from ORCA-job orca E -6670.022048718891
  N      -3.438635      0.012809      5.182493
  Mo     -3.632666      1.971560      4.678730
  N      -5.014421      2.326458      6.317708
  C      -4.356383      2.929815      7.467620
  C      -3.063716      2.178820      7.752423
  N      -2.281727      1.915031      6.488062
  C      -1.632233      0.550896      6.541891
  C      -2.710329     -0.496806      6.305206
  C      -1.215358      2.956613      6.281924
  C      -1.841105      4.270248      5.822276
  N      -2.913069      3.865718      4.948086
  H      -2.299423     -1.504162      6.137514
  H      -3.379433     -0.551810      7.181934
  H      -0.902409      0.523170      5.723443
  H      -1.108718      0.427125      7.502484
  H      -2.223083      4.884134      6.654312
  H      -1.092261      4.872871      5.283510
  H      -0.636761      3.079094      7.211277
  H      -0.555417      2.573425      5.494771
  H      -4.994738      2.888061      8.365996
  H      -4.144763      3.995048      7.274984
  H      -3.299378      1.207046      8.202690
  H      -2.414511      2.727949      8.451042
  C      -4.207401      5.254647     -1.168015
  C      -4.140007      4.384621      0.064335
  O      -3.298106      4.589536      0.938018
  C      -5.110626      3.261794      0.196321
  C      -6.214221      3.117950     -0.658466
  C      -7.074899      2.035951     -0.510967
  C      -6.813886      1.086929      0.471405
  F      -7.667488      0.049280      0.559938
  C      -5.728495      1.200176      1.361307
  C      -5.416976      0.136526      2.352946
  O      -5.783830     -1.027994      2.191311
  N      -4.635306      0.495052      3.458289
  C      -4.123870     -0.514961      4.194435
  C      -4.903620      2.314805      1.204453
  C      -7.176853     10.049987     -1.228488
  C      -6.805102      8.703912     -0.648471
  O      -7.030274      7.670727     -1.276993
  C      -6.152286      8.657450      0.690540
  C      -5.705765      9.815113      1.352124
  C      -5.076685      9.718423      2.587446
  C      -4.886261      8.462079      3.160134
  F      -4.297739      8.427259      4.372897
  C      -5.316006      7.280708      2.536840
  C      -5.154752      5.889521      3.074044
  O      -5.944096      5.008205      2.727865
  N      -4.049556      5.707232      3.900053
  C      -3.814411      4.463675      4.224196
  C      -5.964118      7.416522      1.306869
  C     -13.140979     -2.065038      3.634548
  C     -12.107089     -1.546807      4.613192
  O     -12.091138     -1.955271      5.772064
  C     -11.117620     -0.540157      4.137356
  C     -11.012520     -0.173953      2.784378
  C     -10.067486      0.760857      2.380917
  C      -9.215749      1.321000      3.329980
  F      -8.336913      2.251589      2.904351
  C      -9.285493      0.987133      4.689752
  C      -8.419880      1.588717      5.764668
  O      -8.942582      1.852423      6.856892
  N      -7.086472      1.732976      5.414782
  C      -6.332941      2.190227      6.401660
  C     -10.261663      0.063457      5.067450
  H      -5.100589      5.899898     -1.134938
  H      -3.317539      5.892558     -1.199580
  H      -4.276942      4.655513     -2.086114
  H      -6.411786      3.853822     -1.437445
  H      -7.946131      1.903472     -1.151509
  H      -4.279362     -1.583643      4.013708
  H      -4.029645      2.427096      1.847262
  H      -7.794159     10.632149     -0.529311
  H      -6.273639     10.646116     -1.430056
  H      -7.720706      9.894321     -2.165576
  H      -5.844061     10.797933      0.902631
  H      -4.730544     10.600357      3.125581
  H      -4.578374      3.685331      3.804038
  H      -6.332847      6.515394      0.818102
  H     -13.848139     -2.702907      4.174346
  H     -12.657463     -2.654726      2.840546
  H     -13.678222     -1.243126      3.140301
  H     -11.669497     -0.619640      2.038273
  H      -9.979631      1.070331      1.340818
  H      -6.797660      2.467333      7.365146
  H     -10.356750     -0.197041      6.121769
  N      -2.248352      1.958754      3.186594
  H      -1.975732      1.134360      2.648729
  H      -1.741202      2.775759      2.846489
89
Coordinates from ORCA-job orca E -6670.024302135247
  N      -3.393550      0.003749      5.160833
  Mo     -3.610091      1.979005      4.677185
  N      -4.986460      2.302014      6.319983
  C      -4.318643      2.903271      7.470297
  C      -3.011767      2.167371      7.737971
  N      -2.227534      1.930899      6.470120
  C      -1.564110      0.579063      6.502590
  C      -2.626266     -0.491501      6.270380
  C      -1.182560      2.995346      6.269601
  C      -1.843343      4.303138      5.834258
  N      -2.911153      3.878474      4.967360
  H      -2.182119     -1.480257      6.079199
  H      -3.278542     -0.585646      7.156855
  H      -0.844509      0.565654      5.674072
  H      -1.027776      0.444910      7.455386
  H      -2.234079      4.893800      6.678777
  H      -1.116561      4.935014      5.298208
  H      -0.592788      3.117863      7.192183
  H      -0.524956      2.641846      5.466292
  H      -4.947720      2.845989      8.374090
  H      -4.125309      3.972552      7.282915
  H      -3.239716      1.188599      8.178299
  H      -2.376829      2.719118      8.448097
  C      -4.193950      5.327836     -0.975857
  C      -4.110914      4.379835      0.198392
  O      -3.268180      4.540056      1.080865
  C      -5.074200      3.238530      0.262150
  C      -6.173236      3.128528     -0.603759
  C      -7.031941      2.036903     -0.510637
  C      -6.779792      1.045737      0.432412
  F      -7.633764      0.006456      0.473575
  C      -5.699707      1.122303      1.333985
  C      -5.398795      0.023560      2.298798
  O      -5.757326     -1.140980      2.108629
  N      -4.641438      0.385960      3.416718
  C      -4.109676     -0.571061      4.208648
  C      -4.867627      2.241513      1.224494
  C      -7.281249      9.887936     -1.278131
  C      -6.900250      8.565474     -0.650944
  O      -7.127930      7.503975     -1.229361
  C      -6.231035      8.577814      0.685470
  C      -5.777516      9.757847      1.301643
  C      -5.127848      9.702739      2.530693
  C      -4.921391      8.467126      3.143007
  F      -4.309729      8.475131      4.344471
  C      -5.362287      7.264426      2.564858
  C      -5.185146      5.886973      3.129589
  O      -5.988622      5.001906      2.818233
  N      -4.069254      5.718082      3.943533
  C      -3.822932      4.470775      4.250329
  C      -6.032269      7.359564      1.342344
  C     -13.230687     -1.887852      3.555235
  C     -12.194723     -1.415804      4.554859
  O     -12.207206     -1.828072      5.712768
  C     -11.159753     -0.441487      4.094516
  C     -11.029869     -0.059871      2.747115
  C     -10.041026      0.839537      2.364560
  C      -9.174503      1.348101      3.329163
  F      -8.242066      2.234974      2.919863
  C      -9.270864      1.004348      4.683857
  C      -8.396840      1.558617      5.777701
  O      -8.922897      1.832817      6.867911
  N      -7.061799      1.686268      5.438275
  C      -6.302955      2.149253      6.416051
  C     -10.287255      0.113151      5.040525
  H      -5.104485      5.948758     -0.902856
  H      -3.317833      5.986431     -0.968624
  H      -4.250701      4.784266     -1.930354
  H      -6.372107      3.900948     -1.348245
  H      -7.900563      1.933524     -1.162367
  H      -4.250948     -1.649174      4.064634
  H      -3.994071      2.323682      1.874189
  H      -7.893999     10.492321     -0.592216
  H      -6.377872     10.474906     -1.509442
  H      -7.834466      9.699581     -2.204945
  H      -5.923522     10.726614      0.821543
  H      -4.774714     10.604971      3.032316
  H      -4.565549      3.691882      3.831904
  H      -6.406737      6.440535      0.889798
  H     -13.971316     -2.506449      4.074616
  H     -12.752025     -2.487381      2.764072
  H     -13.729407     -1.039429      3.063229
  H     -11.698446     -0.466672      1.987158
  H      -9.926615      1.155280      1.327556
  H      -6.774007      2.432318      7.376215
  H     -10.402113     -0.157160      6.091197
  N      -2.210902      1.965159      3.177726
  H      -1.952849      1.149179      2.621253
  H      -1.698588      2.781518      2.846681
89
Coordinates from ORCA-job orca E -6670.026087309993
  N      -3.407662      0.035617      5.174236
  Mo     -3.629190      2.009313      4.709158
  N      -5.003522      2.316684      6.357342
  C      -4.331827      2.907112      7.509853
  C      -3.026228      2.164501      7.763840
  N      -2.244587      1.946838      6.490949
  C      -1.572083      0.599394      6.505449
  C      -2.625837     -0.476462      6.263571
  C      -1.204042      3.016964      6.298986
  C      -1.869335      4.327235      5.885021
  N      -2.936511      3.912840      5.011189
  H      -2.172375     -1.455152      6.043592
  H      -3.265595     -0.598770      7.155148
  H      -0.855671      0.602214      5.674431
  H      -1.031092      0.459854      7.454551
  H      -2.261956      4.901948      6.739467
  H      -1.145027      4.970741      5.360068
  H      -0.608915      3.126005      7.219560
  H      -0.552298      2.674101      5.486423
  H      -4.957164      2.842096      8.415684
  H      -4.137766      3.977729      7.331632
  H      -3.254512      1.178064      8.185756
  H      -2.387102      2.701155      8.481626
  C      -4.385770      5.211271     -1.200174
  C      -4.248987      4.316117      0.009768
  O      -3.376456      4.522632      0.852430
  C      -5.200785      3.175909      0.160956
  C      -6.326169      3.022736     -0.662534
  C      -7.176574      1.935627     -0.489651
  C      -6.890655      0.994134      0.492803
  F      -7.735341     -0.046913      0.610348
  C      -5.785443      1.117171      1.356637
  C      -5.459509      0.060240      2.357302
  O      -5.817197     -1.110071      2.214105
  N      -4.678748      0.448425      3.450441
  C      -4.160756     -0.517262      4.241752
  C      -4.958471      2.227296      1.163026
  C      -7.064238      9.996634     -1.293963
  C      -6.738995      8.669038     -0.647494
  O      -6.979809      7.611040     -1.226868
  C      -6.103939      8.670956      0.703561
  C      -5.630022      9.841495      1.322075
  C      -5.007685      9.775083      2.563954
  C      -4.847940      8.537332      3.185713
  F      -4.256100      8.533155      4.396891
  C      -5.312244      7.344848      2.607532
  C      -5.178454      5.965347      3.180887
  O      -5.985264      5.092620      2.846231
  N      -4.074587      5.775019      4.005421
  C      -3.840778      4.520502      4.297348
  C      -5.955391      7.452198      1.371962
  C     -13.101675     -2.045397      3.483413
  C     -12.081188     -1.569519      4.496941
  O     -12.063216     -2.038970      5.632573
  C     -11.100109     -0.525583      4.078542
  C     -11.015128     -0.060151      2.754458
  C     -10.074753      0.902686      2.407499
  C      -9.209514      1.390394      3.384099
  F      -8.320630      2.335412      3.010557
  C      -9.265070      0.965948      4.718130
  C      -8.398876      1.502753      5.826357
  O      -8.913254      1.668057      6.943162
  N      -7.071973      1.686496      5.478025
  C      -6.316948      2.149806      6.459979
  C     -10.234175      0.011992      5.039738
  H      -5.304756      5.817223     -1.129202
  H      -3.522733      5.884466     -1.245873
  H      -4.458325      4.626983     -2.128505
  H      -6.553124      3.758794     -1.434429
  H      -8.064857      1.798537     -1.106635
  H      -4.333472     -1.591058      4.102527
  H      -4.061423      2.342310      1.775400
  H      -7.679016     10.622726     -0.630654
  H      -6.139257     10.556997     -1.501787
  H      -7.594842      9.817037     -2.235006
  H      -5.737999     10.810451      0.833876
  H      -4.638618     10.668981      3.067583
  H      -4.590086      3.753629      3.867776
  H      -6.349432      6.542755      0.918998
  H     -13.802001     -2.727694      3.977077
  H     -12.601880     -2.577228      2.658438
  H     -13.650462     -1.202095      3.039436
  H     -11.681394     -0.450734      1.985042
  H      -9.995496      1.282595      1.389554
  H      -6.783538      2.411388      7.427687
  H     -10.316865     -0.322902      6.074303
  N      -2.239213      2.012523      3.211007
  H      -1.998853      1.208196      2.629796
  H      -1.729916      2.834394      2.888659
89
Coordinates from ORCA-job orca E -6670.027899791977
  N      -3.363324      0.029310      5.190286
  Mo     -3.613344      1.992579      4.711951
  N      -5.003062      2.291342      6.349735
  C      -4.341302      2.896155      7.499720
  C      -3.029383      2.168003      7.759320
  N      -2.237129      1.961715      6.491845
  C      -1.540889      0.628292      6.514981
  C      -2.568029     -0.474128      6.272090
  C      -1.213762      3.048688      6.300005
  C      -1.897945      4.346589      5.882044
  N      -2.953828      3.914814      5.001106
  H      -2.082252     -1.433311      6.035510
  H      -3.198899     -0.630842      7.164087
  H      -0.822310      0.643298      5.686264
  H      -1.000220      0.503013      7.465931
  H      -2.305405      4.911982      6.735541
  H      -1.182104      5.004385      5.363752
  H      -0.620771      3.165848      7.220652
  H      -0.558243      2.713382      5.487344
  H      -4.967352      2.828153      8.404811
  H      -4.160730      3.967818      7.315905
  H      -3.250279      1.177104      8.174094
  H      -2.400339      2.707429      8.483838
  C      -4.454283      5.227141     -1.141596
  C      -4.289293      4.325821      0.059425
  O      -3.393078      4.523707      0.879259
  C      -5.238856      3.187489      0.226320
  C      -6.375707      3.034295     -0.580533
  C      -7.223344      1.947444     -0.394879
  C      -6.924540      1.008802      0.586136
  F      -7.762839     -0.035588      0.715028
  C      -5.810706      1.136124      1.437288
  C      -5.472486      0.082149      2.434769
  O      -5.814798     -1.091239      2.289163
  N      -4.657319      0.463719      3.503120
  C      -4.130860     -0.515960      4.270781
  C      -4.983990      2.241831      1.227100
  C      -7.042898     10.001440     -1.337541
  C      -6.750130      8.673607     -0.677778
  O      -7.049139      7.617075     -1.231940
  C      -6.079759      8.673425      0.654710
  C      -5.546652      9.835834      1.238772
  C      -4.894653      9.767275      2.464401
  C      -4.763754      8.535323      3.103698
  F      -4.138416      8.528575      4.297619
  C      -5.286633      7.351500      2.561518
  C      -5.183649      5.977442      3.156270
  O      -6.026962      5.126063      2.858183
  N      -4.080137      5.777365      3.980016
  C      -3.850829      4.520204      4.274288
  C      -5.957685      7.461549      1.340993
  C     -13.100030     -2.057564      3.376284
  C     -12.062740     -1.640305      4.398160
  O     -12.012521     -2.191346      5.495164
  C     -11.106216     -0.555090      4.035914
  C     -11.072509      0.020812      2.753998
  C     -10.151939      1.017791      2.455898
  C      -9.253192      1.427830      3.437879
  F      -8.376675      2.401274      3.110357
  C      -9.262023      0.896882      4.734376
  C      -8.370498      1.360292      5.855478
  O      -8.854536      1.428085      6.995255
  N      -7.061584      1.612138      5.483306
  C      -6.311119      2.095475      6.460065
  C     -10.212246     -0.089507      5.008318
  H      -5.379533      5.820120     -1.057519
  H      -3.599682      5.909726     -1.194038
  H      -4.530867      4.647794     -2.072272
  H      -6.613336      3.768913     -1.349620
  H      -8.118369      1.808352     -1.000446
  H      -4.327199     -1.585200      4.131257
  H      -4.077661      2.359350      1.825505
  H      -7.616135     10.659606     -0.669053
  H      -6.103942     10.523429     -1.577034
  H      -7.603719      9.827922     -2.261472
  H      -5.632940     10.799433      0.737245
  H      -4.480244     10.654778      2.942018
  H      -4.593024      3.754878      3.838400
  H      -6.399951      6.560809      0.918052
  H     -13.774672     -2.789118      3.832588
  H     -12.612679     -2.513702      2.500889
  H     -13.675608     -1.194529      3.012714
  H     -11.763451     -0.309792      1.979254
  H     -10.111038      1.481343      1.471428
  H      -6.776443      2.346652      7.430647
  H     -10.257924     -0.508473      6.013678
  N      -2.213847      2.003892      3.229244
  H      -1.975062      1.205964      2.638474
  H      -1.711222      2.831861      2.910743
89
Coordinates from ORCA-job orca E -6670.029483787472
  N      -3.335944      0.021846      5.190713
  Mo     -3.609743      1.981793      4.707535
  N      -5.011407      2.271042      6.334184
  C      -4.355651      2.886888      7.482908
  C      -3.037284      2.171184      7.745178
  N      -2.234636      1.974283      6.483250
  C      -1.523395      0.651405      6.513230
  C      -2.528142     -0.472410      6.268108
  C      -1.223545      3.072897      6.290160
  C      -1.920901      4.362354      5.868059
  N      -2.970701      3.917484      4.985228
  H      -2.010645     -1.411103      6.015973
  H      -3.151269     -0.662190      7.158624
  H      -0.802525      0.673646      5.686633
  H      -0.983963      0.533088      7.465953
  H      -2.336934      4.920874      6.721956
  H      -1.212936      5.030864      5.352932
  H      -0.630699      3.195890      7.209976
  H      -0.566783      2.741889      5.476548
  H      -4.980493      2.814153      8.388527
  H      -4.188576      3.959876      7.295661
  H      -3.254142      1.176173      8.152540
  H      -2.418636      2.711901      8.477971
  C      -4.432472      5.269584     -1.025485
  C      -4.266441      4.343216      0.155920
  O      -3.345807      4.499984      0.957569
  C      -5.243472      3.228134      0.325116
  C      -6.404906      3.119894     -0.453960
  C      -7.278245      2.053592     -0.263902
  C      -6.981180      1.090008      0.693777
  F      -7.845295      0.068472      0.831226
  C      -5.840695      1.171863      1.514933
  C      -5.496618      0.092918      2.483269
  O      -5.881710     -1.067956      2.344001
  N      -4.648066      0.454918      3.529326
  C      -4.117927     -0.527311      4.288553
  C      -4.989242      2.257622      1.301421
  C      -7.055785      9.966996     -1.395455
  C      -6.792774      8.647849     -0.706652
  O      -7.157889      7.589122     -1.215378
  C      -6.069234      8.659292      0.597819
  C      -5.468020      9.815958      1.124276
  C      -4.774223      9.757922      2.327083
  C      -4.667956      8.541890      3.000520
  F      -4.000080      8.547916      4.171024
  C      -5.255814      7.363437      2.515372
  C      -5.186994      6.003348      3.148592
  O      -6.055929      5.168497      2.879307
  N      -4.074612      5.788798      3.956784
  C      -3.858947      4.527606      4.248616
  C      -5.967491      7.464184      1.316785
  C     -13.087777     -2.102559      3.291506
  C     -12.038059     -1.722978      4.315445
  O     -11.953547     -2.335967      5.376970
  C     -11.111032     -0.598533      3.998348
  C     -11.127762      0.064375      2.758832
  C     -10.231520      1.094146      2.501037
  C      -9.305178      1.449399      3.478778
  F      -8.448576      2.450827      3.184473
  C      -9.266522      0.833902      4.737630
  C      -8.351982      1.240736      5.863012
  O      -8.795622      1.191120      7.020370
  N      -7.061252      1.551743      5.477828
  C      -6.315148      2.048714      6.451157
  C     -10.193350     -0.184629      4.971987
  H      -5.350677      5.870411     -0.925644
  H      -3.569889      5.942295     -1.073734
  H      -4.522488      4.706748     -1.965529
  H      -6.642431      3.874268     -1.203559
  H      -8.191937      1.950170     -0.848504
  H      -4.334683     -1.594045      4.159292
  H      -4.063121      2.340029      1.875071
  H      -7.575377     10.666907     -0.725456
  H      -6.105539     10.441438     -1.684541
  H      -7.658192      9.792220     -2.292576
  H      -5.535940     10.767294      0.597155
  H      -4.308730     10.642492      2.761248
  H      -4.598908      3.768820      3.809413
  H      -6.463780      6.570187      0.942052
  H     -13.733884     -2.878832      3.714037
  H     -12.608833     -2.488813      2.378724
  H     -13.693311     -1.233669      2.996800
  H     -11.839709     -0.222456      1.985645
  H     -10.229361      1.625253      1.550162
  H      -6.781936      2.292487      7.422874
  H     -10.200987     -0.671400      5.947405
  N      -2.212206      1.980368      3.228219
  H      -1.980685      1.182086      2.635167
  H      -1.713966      2.808669      2.903133
89
Coordinates from ORCA-job orca E -6670.031209568888
  N      -3.247912      0.024546      5.201981
  Mo     -3.570580      1.979500      4.721766
  N      -4.988650      2.235269      6.334909
  C      -4.350436      2.866793      7.486656
  C      -3.016775      2.180840      7.752545
  N      -2.199602      2.007480      6.496885
  C      -1.454806      0.704890      6.530635
  C      -2.421995     -0.449576      6.276521
  C      -1.214528      3.130130      6.306162
  C      -1.938865      4.402918      5.879602
  N      -2.975410      3.934829      4.992251
  H      -1.863437     -1.361112      6.011022
  H      -3.036378     -0.677341      7.163761
  H      -0.729420      0.745671      5.708602
  H      -0.917926      0.597385      7.486459
  H      -2.371136      4.949176      6.733715
  H      -1.245610      5.090130      5.369320
  H      -0.626379      3.265221      7.227235
  H      -0.549690      2.811712      5.493860
  H      -4.974468      2.777715      8.391564
  H      -4.210630      3.943832      7.300188
  H      -3.216307      1.177727      8.149537
  H      -2.416562      2.729065      8.495481
  C      -4.512037      5.216069     -0.985025
  C      -4.323231      4.296329      0.198073
  O      -3.392629      4.462652      0.986014
  C      -5.286858      3.170705      0.381951
  C      -6.456257      3.047600     -0.383701
  C      -7.314926      1.971010     -0.183334
  C      -6.995852      1.011177      0.771560
  F      -7.845326     -0.020520      0.920032
  C      -5.846465      1.106859      1.578987
  C      -5.473963      0.032640      2.544257
  O      -5.845769     -1.133906      2.414834
  N      -4.604751      0.414518      3.564579
  C      -4.038910     -0.547667      4.322369
  C      -5.010136      2.203231      1.355868
  C      -7.118705      9.929889     -1.403133
  C      -6.863314      8.620923     -0.691683
  O      -7.264383      7.558763     -1.165386
  C      -6.099949      8.645902      0.590014
  C      -5.456612      9.800144      1.070410
  C      -4.725935      9.753027      2.251764
  C      -4.624364      8.550217      2.949464
  F      -3.918200      8.569758      4.097169
  C      -5.253488      7.374009      2.510210
  C      -5.193795      6.023687      3.167152
  O      -6.084390      5.200223      2.937899
  N      -4.073043      5.805792      3.961281
  C      -3.859855      4.543071      4.246218
  C      -6.001898      7.465256      1.333208
  C     -13.145101     -1.948695      3.125092
  C     -12.073174     -1.667163      4.157946
  O     -11.984765     -2.361202      5.168288
  C     -11.128951     -0.538733      3.912258
  C     -11.160687      0.227867      2.734012
  C     -10.246352      1.255883      2.540368
  C      -9.287059      1.505819      3.518916
  F      -8.408493      2.502859      3.280804
  C      -9.233706      0.786817      4.721631
  C      -8.285891      1.082699      5.854612
  O      -8.698833      0.937133      7.015895
  N      -7.015390      1.461863      5.471220
  C      -6.285472      1.971248      6.449824
  C     -10.178208     -0.228181      4.892816
  H      -5.446334      5.792034     -0.892225
  H      -3.666417      5.910155     -1.034755
  H      -4.584221      4.645715     -1.922804
  H      -6.710844      3.797636     -1.132407
  H      -8.233007      1.856093     -0.759378
  H      -4.246982     -1.618677      4.212737
  H      -4.078402      2.298521      1.918253
  H      -7.605902     10.654572     -0.734623
  H      -6.167182     10.378507     -1.728191
  H      -7.748989      9.748746     -2.279783
  H      -5.519489     10.741014      0.523888
  H      -4.226995     10.636590      2.650097
  H      -4.590733      3.784089      3.800850
  H      -6.529516      6.573671      0.995691
  H     -13.795814     -2.748280      3.494213
  H     -12.686307     -2.264434      2.175458
  H     -13.743487     -1.050692      2.913410
  H     -11.898872      0.024320      1.958607
  H     -10.254295      1.866606      1.637972
  H      -6.761865      2.198777      7.420760
  H     -10.173331     -0.795330      5.824024
  N      -2.181601      1.980790      3.242096
  H      -1.948046      1.183681      2.648453
  H      -1.697406      2.814328      2.908802
89
Coordinates from ORCA-job orca E -6670.033011250532
  N      -3.155974      0.030121      5.225275
  Mo     -3.529211      1.977934      4.743807
  N      -4.961876      2.203516      6.342796
  C      -4.344316      2.852869      7.497228
  C      -2.995959      2.199245      7.771047
  N      -2.165529      2.045495      6.521870
  C      -1.385638      0.763703      6.563950
  C      -2.314915     -0.418989      6.300818
  C      -1.206397      3.190753      6.328970
  C      -1.954881      4.444856      5.890411
  N      -2.977284      3.952582      4.998803
  H      -1.720784     -1.306680      6.030593
  H      -2.923367     -0.674880      7.184454
  H      -0.653669      0.821310      5.748728
  H      -0.853923      0.670929      7.524425
  H      -2.403104      4.984862      6.740851
  H      -1.273884      5.145577      5.381983
  H      -0.625457      3.342887      7.252062
  H      -0.531063      2.880370      5.522149
  H      -4.968361      2.749524      8.400875
  H      -4.231201      3.933028      7.309072
  H      -3.176307      1.189955      8.162339
  H      -2.413941      2.758361      8.520595
  C      -4.668838      5.107203     -0.988810
  C      -4.436314      4.207451      0.201692
  O      -3.488247      4.397441      0.962819
  C      -5.378262      3.069658      0.425391
  C      -6.563951      2.917589     -0.310257
  C      -7.399239      1.829149     -0.077500
  C      -7.041777      0.885762      0.880575
  F      -7.870459     -0.157108      1.062065
  C      -5.874952      1.009545      1.658754
  C      -5.460088     -0.046049      2.629384
  O      -5.814245     -1.220493      2.524370
  N      -4.564247      0.366000      3.614055
  C      -3.953417     -0.570390      4.368961
  C      -5.061946      2.117564      1.403169
  C      -7.162457      9.940263     -1.384208
  C      -6.912640      8.635906     -0.661255
  O      -7.351091      7.576123     -1.106663
  C      -6.112990      8.661962      0.598457
  C      -5.430458      9.808188      1.043185
  C      -4.665034      9.760675      2.202667
  C      -4.568914      8.565481      2.914374
  F      -3.826433      8.587093      4.039157
  C      -5.237327      7.397363      2.510685
  C      -5.187024      6.052438      3.180488
  O      -6.102819      5.246656      2.991620
  N      -4.061715      5.825627      3.963749
  C      -3.856390      4.561163      4.242435
  C      -6.019046      7.489949      1.355534
  C     -13.159712     -1.786023      2.931445
  C     -12.072340     -1.599703      3.969795
  O     -11.983547     -2.369930      4.923530
  C     -11.114164     -0.468611      3.799468
  C     -11.153767      0.391961      2.687898
  C     -10.226112      1.418526      2.561405
  C      -9.246447      1.574932      3.539127
  F      -8.354022      2.571547      3.359748
  C      -9.185878      0.761277      4.680763
  C      -8.220475      0.959795      5.820331
  O      -8.601273      0.685020      6.969974
  N      -6.964331      1.394091      5.458935
  C      -6.251794      1.901036      6.449899
  C     -10.142064     -0.252091      4.784609
  H      -5.619146      5.656000     -0.893860
  H      -3.844321      5.824751     -1.059681
  H      -4.734601      4.519569     -1.917052
  H      -6.848266      3.653494     -1.062776
  H      -8.328191      1.692238     -0.631379
  H      -4.141169     -1.647561      4.281287
  H      -4.118611      2.235731      1.940765
  H      -7.617527     10.683678     -0.712964
  H      -6.212158     10.366609     -1.742070
  H      -7.820437      9.759415     -2.240602
  H      -5.488100     10.742725      0.484884
  H      -4.133839     10.638126      2.572602
  H      -4.581716      3.805070      3.792683
  H      -6.573218      6.603854      1.045173
  H     -13.814444     -2.606882      3.242930
  H     -12.715824     -2.026108      1.952819
  H     -13.751928     -0.867949      2.802444
  H     -11.908847      0.263242      1.912153
  H     -10.239287      2.101708      1.712011
  H      -6.740195      2.111780      7.418700
  H     -10.130442     -0.892041      5.667609
  N      -2.159548      1.979131      3.254694
  H      -1.925551      1.180863      2.662822
  H      -1.690015      2.815998      2.908424
89
Coordinates from ORCA-job orca E -6670.031557981341
  N      -3.068853      0.020984      5.256313
  Mo     -3.504645      1.959442      4.749858
  N      -4.946629      2.159843      6.343546
  C      -4.347963      2.843722      7.493086
  C      -2.980353      2.231163      7.775662
  N      -2.142161      2.091960      6.529188
  C      -1.320314      0.833010      6.590920
  C      -2.208465     -0.390641      6.333439
  C      -1.216460      3.269402      6.322182
  C      -2.003238      4.497722      5.866504
  N      -3.012534      3.967100      4.976048
  H      -1.572836     -1.252295      6.062267
  H      -2.806745     -0.675286      7.216132
  H      -0.584936      0.904597      5.779374
  H      -0.788752      0.768297      7.558143
  H      -2.468926      5.032673      6.712796
  H      -1.342150      5.217083      5.354361
  H      -0.638517      3.450071      7.244931
  H      -0.532078      2.967724      5.518397
  H      -4.968496      2.731287      8.399509
  H      -4.267955      3.927442      7.291937
  H      -3.135183      1.217102      8.170647
  H      -2.415175      2.811333      8.525321
  C      -4.842642      5.009487     -0.977251
  C      -4.549797      4.119326      0.208804
  O      -3.561550      4.325441      0.924571
  C      -5.474181      2.965197      0.480855
  C      -6.695960      2.782736     -0.204920
  C      -7.504296      1.677346      0.068222
  C      -7.082984      0.747619      1.016853
  F      -7.885893     -0.312131      1.240100
  C      -5.876946      0.902076      1.745906
  C      -5.390120     -0.137087      2.706011
  O      -5.723627     -1.320474      2.623227
  N      -4.497691      0.303312      3.661754
  C      -3.861473     -0.608439      4.422233
  C      -5.095518      2.025904      1.451435
  C      -7.122780     10.010645     -1.392681
  C      -6.905899      8.707819     -0.659847
  O      -7.385676      7.660425     -1.090137
  C      -6.085795      8.718545      0.588638
  C      -5.359721      9.844457      1.014762
  C      -4.577510      9.781529      2.162944
  C      -4.507957      8.591168      2.882093
  F      -3.748080      8.600166      3.994957
  C      -5.219896      7.443102      2.497258
  C      -5.206002      6.101678      3.175807
  O      -6.153876      5.322298      2.996380
  N      -4.080341      5.843071      3.951326
  C      -3.893276      4.570153      4.215188
  C      -6.016486      7.552197      1.352779
  C     -13.175321     -1.675952      2.734234
  C     -12.074750     -1.586295      3.783823
  O     -11.976911     -2.446229      4.671118
  C     -11.115971     -0.433980      3.704542
  C     -11.179471      0.547381      2.674605
  C     -10.249621      1.589103      2.627182
  C      -9.243534      1.636352      3.602800
  F      -8.344886      2.646572      3.495042
  C      -9.157863      0.698626      4.670799
  C      -8.158277      0.771624      5.818716
  O      -8.498878      0.374302      6.967327
  N      -6.927137      1.287358      5.460695
  C      -6.228310      1.809531      6.453335
  C     -10.117491     -0.324662      4.695656
  H      -5.811060      5.536526     -0.853534
  H      -4.029721      5.752074     -1.077881
  H      -4.921747      4.407763     -1.904134
  H      -7.027042      3.506803     -0.951941
  H      -8.458597      1.516296     -0.448288
  H      -4.024374     -1.685032      4.356105
  H      -4.124585      2.169762      1.949456
  H      -7.548073     10.773831     -0.724764
  H      -6.160431     10.402325     -1.764037
  H      -7.798037      9.843380     -2.240412
  H      -5.396386     10.774887      0.450657
  H      -4.012743     10.643637      2.518562
  H      -4.604995      3.814722      3.756137
  H      -6.601103      6.682774      1.056733
  H     -13.823563     -2.533701      2.976634
  H     -12.743318     -1.821663      1.719981
  H     -13.773245     -0.740040      2.701074
  H     -11.955699      0.503242      1.900693
  H     -10.279037      2.366277      1.841568
  H      -6.723279      2.004014      7.423213
  H     -10.086438     -1.060247      5.520118
  N      -2.138503      1.974079      3.262439
  H      -1.888158      1.176173      2.676559
  H      -1.692772      2.821891      2.903895
89
Coordinates from ORCA-job orca E -6670.033638069531
  N      -3.005104     -0.006490      5.317170
  Mo     -3.505146      1.914102      4.751877
  N      -4.929158      2.118997      6.356281
  C      -4.339280      2.851363      7.488375
  C      -2.952733      2.283761      7.776125
  N      -2.125787      2.137460      6.521251
  C      -1.264092      0.898910      6.614972
  C      -2.120656     -0.361279      6.398257
  C      -1.235872      3.343679      6.267517
  C      -2.066640      4.536778      5.782187
  N      -3.072978      3.957308      4.912619
  H      -1.460699     -1.207389      6.145954
  H      -2.701718     -0.643179      7.290238
  H      -0.535723      0.968586      5.797237
  H      -0.721588      0.878352      7.585117
  H      -2.539036      5.081612      6.619115
  H      -1.431550      5.263623      5.245821
  H      -0.652464      3.570692      7.181648
  H      -0.549595      3.039231      5.466429
  H      -4.948718      2.745442      8.404426
  H      -4.288854      3.934257      7.258201
  H      -3.075955      1.273559      8.197575
  H      -2.394824      2.898481      8.506801
  C      -5.085768      4.869063     -0.919793
  C      -4.725006      3.981328      0.243376
  O      -3.721589      4.200375      0.890203
  C      -5.606269      2.810232      0.573302
  C      -6.849810      2.595004     -0.047227
  C      -7.614415      1.471552      0.275337
  C      -7.127522      0.556075      1.207532
  F      -7.890920     -0.520102      1.480115
  C      -5.893000      0.742836      1.871831
  C      -5.337321     -0.277442      2.814434
  O      -5.660049     -1.473714      2.765448
  N      -4.452529      0.201477      3.734793
  C      -3.792446     -0.678546      4.509027
  C      -5.159788      1.883830      1.531424
  C      -7.085172     10.148011     -1.384418
  C      -6.905145      8.839287     -0.652493
  O      -7.435639      7.815075     -1.075540
  C      -6.057739      8.815062      0.582658
  C      -5.281983      9.910436      0.998056
  C      -4.480781      9.816766      2.134228
  C      -4.441731      8.625670      2.852631
  F      -3.664575      8.608967      3.953859
  C      -5.201985      7.506781      2.477815
  C      -5.234283      6.164443      3.156046
  O      -6.227247      5.428441      2.974967
  N      -4.106568      5.843460      3.916737
  C      -3.965971      4.554962      4.158094
  C      -6.014461      7.647741      1.344216
  C     -13.100283     -1.530307      2.472016
  C     -12.011353     -1.525048      3.532153
  O     -11.921937     -2.442114      4.326942
  C     -11.056957     -0.372941      3.574653
  C     -11.117194      0.685408      2.669921
  C     -10.189498      1.725896      2.728413
  C      -9.190938      1.687950      3.687992
  F      -8.299685      2.704145      3.679648
  C      -9.104735      0.666248      4.637232
  C      -8.094506      0.633290      5.770341
  O      -8.410083      0.151400      6.844121
  N      -6.885622      1.204350      5.467364
  C      -6.205729      1.729050      6.468569
  C     -10.063555     -0.349241      4.557133
  H      -6.060104      5.383659     -0.761950
  H      -4.297970      5.631673     -1.055404
  H      -5.185297      4.258328     -1.831584
  H      -7.231693      3.307413     -0.784752
  H      -8.583604      1.285728     -0.191866
  H      -3.919538     -1.756605      4.474247
  H      -4.172110      2.054291      1.981674
  H      -7.470915     10.929267     -0.711474
  H      -6.110634     10.500254     -1.773019
  H      -7.785491     10.007117     -2.221424
  H      -5.295943     10.842189      0.434748
  H      -3.878342     10.656445      2.482181
  H      -4.672200      3.805968      3.699869
  H      -6.631247      6.802386      1.053919
  H     -13.744060     -2.405478      2.617401
  H     -12.658304     -1.573885      1.469393
  H     -13.704254     -0.612666      2.515401
  H     -11.891237      0.707866      1.909373
  H     -10.213447      2.567438      2.038748
  H      -6.710168      1.914095      7.437168
  H     -10.032504     -1.150778      5.288542
  N      -2.163983      1.932089      3.251471
  H      -1.898816      1.128842      2.681087
  H      -1.748847      2.786154      2.864437
89
Coordinates from ORCA-job orca E -6670.032455141440
  N      -3.022563     -0.012851      5.332655
  Mo     -3.510618      1.902677      4.757732
  N      -4.921425      2.126112      6.362230
  C      -4.333846      2.845844      7.491283
  C      -2.955385      2.268886      7.779182
  N      -2.133711      2.116278      6.525293
  C      -1.280955      0.876031      6.620546
  C      -2.142574     -0.367343      6.411879
  C      -1.242089      3.306930      6.266796
  C      -2.062395      4.499196      5.780259
  N      -3.071135      3.934101      4.911851
  H      -1.497545     -1.220978      6.165467
  H      -2.721247     -0.632552      7.307539
  H      -0.552518      0.937838      5.804338
  H      -0.743475      0.854347      7.583264
  H      -2.529262      5.047230      6.612910
  H      -1.422745      5.214712      5.244472
  H      -0.661065      3.530463      7.176356
  H      -0.558898      2.996554      5.471113
  H      -4.946983      2.745514      8.401627
  H      -4.271552      3.921686      7.262888
  H      -3.083585      1.263186      8.200106
  H      -2.395590      2.876158      8.506213
  C      -5.095414      4.869494     -0.889317
  C      -4.731827      3.974787      0.281527
  O      -3.697629      4.158528      0.949121
  C      -5.611012      2.835172      0.587688
  C      -6.822245      2.651631     -0.055264
  C      -7.583797      1.552747      0.245208
  C      -7.131989      0.628114      1.180381
  F      -7.893784     -0.425672      1.431465
  C      -5.934659      0.782986      1.865061
  C      -5.419099     -0.254750      2.806085
  O      -5.742166     -1.440039      2.739798
  N      -4.488326      0.205466      3.746064
  C      -3.823710     -0.686077      4.523768
  C      -5.193217      1.902889      1.543242
  C      -7.133723     10.112113     -1.387715
  C      -6.942735      8.800932     -0.642868
  O      -7.480680      7.767652     -1.042687
  C      -6.078285      8.788943      0.578735
  C      -5.299931      9.896160      0.968074
  C      -4.486220      9.815228      2.096986
  C      -4.435572      8.624289      2.833281
  F      -3.644329      8.619099      3.929150
  C      -5.194420      7.493273      2.481954
  C      -5.208411      6.155472      3.175661
  O      -6.182170      5.415983      3.014304
  N      -4.080387      5.837726      3.925796
  C      -3.960806      4.546996      4.159634
  C      -6.021852      7.621496      1.356639
  C     -13.026096     -1.533976      2.482957
  C     -11.943580     -1.507440      3.537522
  O     -11.833984     -2.436764      4.340529
  C     -11.010785     -0.356081      3.571939
  C     -11.089320      0.689721      2.659514
  C     -10.176430      1.718638      2.714151
  C      -9.181103      1.700568      3.671577
  F      -8.313888      2.720016      3.660584
  C      -9.083088      0.703185      4.618637
  C      -8.086373      0.709058      5.734229
  O      -8.408252      0.183427      6.827822
  N      -6.872467      1.257496      5.450117
  C      -6.197153      1.752239      6.466042
  C     -10.021055     -0.315929      4.549578
  H      -6.060588      5.380926     -0.749415
  H      -4.323429      5.608871     -1.006965
  H      -5.186897      4.286765     -1.808318
  H      -7.178652      3.369760     -0.794482
  H      -8.527606      1.390994     -0.239136
  H      -3.969584     -1.777861      4.489374
  H      -4.234816      2.047954      2.010606
  H      -7.508292     10.905366     -0.715371
  H      -6.174573     10.462601     -1.794799
  H      -7.841629      9.962420     -2.212318
  H      -5.323992     10.827611      0.391100
  H      -3.882510     10.663784      2.427080
  H      -4.676260      3.815704      3.699467
  H      -6.642530      6.767193      1.085442
  H     -13.654783     -2.408144      2.634266
  H     -12.577312     -1.577789      1.490479
  H     -13.643309     -0.635036      2.512586
  H     -11.864183      0.702339      1.899132
  H     -10.210206      2.539189      2.025601
  H      -6.702866      1.931835      7.434233
  H      -9.978447     -1.102235      5.281992
  N      -2.180208      1.921342      3.257466
  H      -1.921988      1.118307      2.683097
  H      -1.762875      2.768091      2.872450
89
Coordinates from ORCA-job orca E -6670.033876909244
  N      -3.007954      0.002069      5.326645
  Mo     -3.499769      1.913303      4.755976
  N      -4.920091      2.120804      6.357872
  C      -4.358652      2.832210      7.491097
  C      -2.980055      2.263417      7.782803
  N      -2.147978      2.124695      6.534035
  C      -1.291973      0.894818      6.628273
  C      -2.139431     -0.348468      6.405870
  C      -1.266198      3.316101      6.287423
  C      -2.082078      4.504016      5.801639
  N      -3.079703      3.946828      4.920502
  H      -1.489687     -1.198245      6.156726
  H      -2.722864     -0.619926      7.300467
  H      -0.555463      0.966112      5.819320
  H      -0.770405      0.873468      7.589963
  H      -2.557755      5.046035      6.634612
  H      -1.437848      5.223412      5.277057
  H      -0.698924      3.537811      7.199229
  H      -0.573007      3.009704      5.495835
  H      -4.982229      2.719740      8.393229
  H      -4.302380      3.905876      7.271791
  H      -3.104790      1.255663      8.192322
  H      -2.430329      2.867619      8.516939
  C      -5.112159      4.899117     -0.943620
  C      -4.733141      4.006492      0.219654
  O      -3.682889      4.208555      0.869235
  C      -5.632422      2.851049      0.547734
  C      -6.886215      2.648757     -0.063458
  C      -7.676683      1.538457      0.266908
  C      -7.205341      0.623468      1.196630
  F      -8.001186     -0.434894      1.484703
  C      -5.961126      0.795151      1.845563
  C      -5.419374     -0.233516      2.780302
  O      -5.732252     -1.417696      2.706605
  N      -4.466192      0.224467      3.738725
  C      -3.796726     -0.672263      4.512448
  C      -5.198504      1.925391      1.495758
  C      -7.053812     10.066445     -1.387642
  C      -6.870056      8.769589     -0.634619
  O      -7.395522      7.736351     -1.026924
  C      -6.026892      8.771326      0.588043
  C      -5.264356      9.878978      0.973440
  C      -4.471190      9.808567      2.104962
  C      -4.426880      8.628327      2.847724
  F      -3.654842      8.629175      3.948008
  C      -5.172090      7.499706      2.501597
  C      -5.187117      6.178100      3.206590
  O      -6.138546      5.434604      3.048776
  N      -4.070277      5.872169      3.954794
  C      -3.962453      4.578334      4.169424
  C      -5.977331      7.615358      1.371640
  C     -13.023559     -1.590414      2.516733
  C     -11.928388     -1.561982      3.550349
  O     -11.801012     -2.499966      4.339283
  C     -11.007847     -0.386314      3.583821
  C     -11.126000      0.714273      2.670772
  C     -10.226300      1.770580      2.720998
  C      -9.203047      1.732981      3.670177
  F      -8.347232      2.788543      3.656771
  C      -9.067256      0.677166      4.618220
  C      -8.051336      0.670714      5.711514
  O      -8.348947      0.133139      6.783692
  N      -6.850453      1.244134      5.429665
  C      -6.184726      1.739693      6.449930
  C      -9.993915     -0.366267      4.553694
  H      -6.068665      5.394068     -0.781354
  H      -4.338390      5.654582     -1.080489
  H      -5.216870      4.312403     -1.861994
  H      -7.258437      3.358930     -0.795776
  H      -8.658880      1.362449     -0.190134
  H      -3.938415     -1.773185      4.468129
  H      -4.210620      2.082443      1.936523
  H      -7.435819     10.856734     -0.734310
  H      -6.100111     10.415824     -1.781132
  H      -7.745196      9.907356     -2.211908
  H      -5.285243     10.799895      0.391086
  H      -3.878894     10.655276      2.433160
  H      -4.676814      3.862607      3.687450
  H      -6.586618      6.759069      1.099095
  H     -13.638849     -2.483216      2.668877
  H     -12.582176     -1.609031      1.506965
  H     -13.655636     -0.698952      2.575530
  H     -11.919452      0.740721      1.920012
  H     -10.290065      2.628473      2.037749
  H      -6.691874      1.901278      7.418165
  H      -9.924339     -1.188865      5.283406
  N      -2.164395      1.962238      3.262335
  H      -1.894660      1.166911      2.677537
  H      -1.755093      2.813887      2.889366
89
Coordinates from ORCA-job orca E -6670.033130615600
  N      -2.970191      0.000115      5.351516
  Mo     -3.499719      1.896139      4.753408
  N      -4.909636      2.103924      6.369034
  C      -4.346402      2.846217      7.490349
  C      -2.950500      2.309672      7.776577
  N      -2.130845      2.167618      6.518178
  C      -1.248531      0.953015      6.622985
  C      -2.080472     -0.318953      6.430494
  C      -1.272745      3.380661      6.241481
  C      -2.120881      4.547776      5.742929
  N      -3.118397      3.952971      4.877963
  H      -1.412250     -1.163145      6.188082
  H      -2.650934     -0.591549      7.337179
  H      -0.521692      1.026829      5.803238
  H      -0.710723      0.958315      7.585541
  H      -2.600349      5.096907      6.573225
  H      -1.493912      5.275890      5.199247
  H      -0.696838      3.632693      7.146917
  H      -0.579580      3.076101      5.444693
  H      -4.959278      2.735926      8.402548
  H      -4.313353      3.922540      7.252017
  H      -3.051652      1.303602      8.205234
  H      -2.401524      2.939087      8.496843
  C      -5.308594      4.828394     -0.855067
  C      -4.892187      3.925866      0.272484
  O      -3.894798      4.140916      0.871525
  C      -5.740266      2.740676      0.632437
  C      -7.008827      2.497530      0.065559
  C      -7.746585      1.358231      0.426648
  C      -7.211020      0.457115      1.342783
  F      -7.958359     -0.629112      1.661485
  C      -5.950731      0.671730      1.951589
  C      -5.357973     -0.330216      2.880084
  O      -5.633495     -1.523472      2.837498
  N      -4.431955      0.166315      3.790542
  C      -3.750287     -0.692700      4.561381
  C      -5.243037      1.825526      1.571611
  C      -7.002778     10.183763     -1.372382
  C      -6.879328      8.880792     -0.620654
  O      -7.491977      7.868440     -0.994670
  C      -5.991592      8.847329      0.578767
  C      -5.143401      9.919720      0.944141
  C      -4.318461      9.814878      2.055871
  C      -4.327549      8.636449      2.797276
  F      -3.521937      8.604321      3.876277
  C      -5.156966      7.541937      2.469787
  C      -5.237287      6.217420      3.176321
  O      -6.260626      5.519454      3.033024
  N      -4.114545      5.867722      3.913810
  C      -4.012996      4.571004      4.130788
  C      -5.990644      7.693012      1.360005
  C     -12.995496     -1.506151      2.285956
  C     -11.912394     -1.541561      3.353116
  O     -11.794596     -2.517269      4.097244
  C     -10.989705     -0.368685      3.474554
  C     -11.088039      0.761373      2.635355
  C     -10.186387      1.825209      2.766329
  C      -9.174478      1.742262      3.731817
  F      -8.307307      2.787453      3.803129
  C      -9.052958      0.640310      4.618612
  C      -8.040211      0.565751      5.743913
  O      -8.332360     -0.055046      6.818174
  N      -6.844055      1.195582      5.459204
  C      -6.172708      1.697387      6.474401
  C      -9.987208     -0.397559      4.466695
  H      -6.270374      5.312824     -0.652170
  H      -4.544626      5.611542     -1.014217
  H      -5.433035      4.236889     -1.770919
  H      -7.432876      3.197481     -0.655160
  H      -8.737927      1.151590      0.005083
  H      -3.866944     -1.774742      4.537366
  H      -4.243205      2.015185      1.981004
  H      -7.317067     11.004977     -0.703655
  H      -6.022538     10.474572     -1.807668
  H      -7.738307     10.055975     -2.174758
  H      -5.124162     10.839061      0.362973
  H      -3.660630     10.635055      2.368210
  H      -4.722757      3.851053      3.659978
  H      -6.665259      6.865503      1.104948
  H     -13.607187     -2.418434      2.379810
  H     -12.548092     -1.465561      1.261958
  H     -13.634335     -0.601080      2.395638
  H     -11.870376      0.819189      1.875021
  H     -10.238841      2.722311      2.131494
  H      -6.675636      1.846903      7.448485
  H      -9.930977     -1.256986      5.146436
  N      -2.179561      1.953656      3.242605
  H      -1.898174      1.157340      2.664626
  H      -1.791276      2.816050      2.852350
89
Coordinates from ORCA-job orca E -6670.033891961106
  N      -2.941605     -0.015139      5.370085
  Mo     -3.494743      1.867461      4.747987
  N      -4.898945      2.087968      6.365236
  C      -4.334790      2.852482      7.479530
  C      -2.932904      2.332308      7.771641
  N      -2.120667      2.180600      6.511147
  C      -1.219265      0.973252      6.627855
  C      -2.041107     -0.313175      6.454377
  C      -1.277322      3.403417      6.214016
  C      -2.147097      4.553714      5.702289
  N      -3.141440      3.933575      4.845462
  H      -1.364892     -1.155881      6.222756
  H      -2.605003     -0.578651      7.365196
  H      -0.494924      1.044375      5.805667
  H      -0.673693      0.998264      7.593419
  H      -2.631731      5.108885      6.525508
  H      -1.530622      5.283029      5.147175
  H      -0.698710      3.677987      7.116702
  H      -0.582789      3.098835      5.421053
  H      -4.944451      2.751650      8.394311
  H      -4.309049      3.928863      7.224513
  H      -3.021772      1.330498      8.217561
  H      -2.385019      2.978379      8.480260
  C      -5.404095      4.727606     -0.818385
  C      -4.927962      3.836839      0.317423
  O      -3.826987      4.052090      0.898228
  C      -5.772836      2.656302      0.694702
  C      -7.049523      2.414421      0.140976
  C      -7.755513      1.280704      0.499873
  C      -7.190011      0.381457      1.408591
  F      -7.906656     -0.702269      1.725609
  C      -5.930367      0.595075      2.009210
  C      -5.321487     -0.402900      2.933380
  O      -5.581774     -1.599418      2.905197
  N      -4.410879      0.114146      3.815354
  C      -3.718324     -0.723958      4.590787
  C      -5.244965      1.743671      1.626318
  C      -6.993776     10.309990     -1.369370
  C      -6.876928      8.988508     -0.641003
  O      -7.491562      7.997166     -1.045290
  C      -5.994606      8.912484      0.568599
  C      -5.139879      9.964445      0.964720
  C      -4.317795      9.823444      2.083008
  C      -4.338005      8.629070      2.801475
  F      -3.536876      8.563839      3.886761
  C      -5.176270      7.552551      2.445519
  C      -5.273812      6.210881      3.130842
  O      -6.324684      5.531199      2.969576
  N      -4.145750      5.834996      3.872646
  C      -4.043062      4.539646      4.096358
  C      -6.005078      7.740583      1.328815
  C     -12.968186     -1.438552      2.208613
  C     -11.895877     -1.492261      3.287413
  O     -11.784381     -2.468532      4.012643
  C     -10.977858     -0.328829      3.435309
  C     -11.066843      0.785794      2.628314
  C     -10.168223      1.835865      2.781599
  C      -9.168374      1.745419      3.742840
  F      -8.310185      2.774458      3.836679
  C      -9.055818      0.659897      4.597918
  C      -8.046708      0.566430      5.728396
  O      -8.334880     -0.033180      6.754254
  N      -6.846861      1.178471      5.459022
  C      -6.168349      1.674160      6.474143
  C      -9.988124     -0.362967      4.422746
  H      -6.393062      5.220266     -0.573043
  H      -4.626275      5.508113     -0.995289
  H      -5.564322      4.127210     -1.764124
  H      -7.493052      3.113037     -0.576809
  H      -8.743958      1.073141      0.085616
  H      -3.819839     -1.798829      4.582605
  H      -4.239310      1.934148      2.026053
  H      -7.309429     11.117817     -0.685463
  H      -6.008242     10.602209     -1.790857
  H      -7.727569     10.209323     -2.185323
  H      -5.110791     10.897578      0.402227
  H      -3.654971     10.628613      2.417036
  H      -4.748363      3.816852      3.632022
  H      -6.682893      6.930713      1.053320
  H     -13.580842     -2.343152      2.277040
  H     -12.511809     -1.383974      1.205803
  H     -13.608591     -0.541063      2.318045
  H     -11.842655      0.852761      1.867953
  H     -10.216271      2.730526      2.165074
  H      -6.671254      1.828529      7.448611
  H      -9.935483     -1.221606      5.082445
  N      -2.184831      1.924537      3.234009
  H      -1.897478      1.126063      2.665054
  H      -1.806709      2.790558      2.830978
89
Coordinates from ORCA-job orca E -6670.037411483141
  N      -2.948134     -0.019893      5.374762
  Mo     -3.494476      1.862413      4.747117
  N      -4.902191      2.084342      6.357512
  C      -4.351993      2.837513      7.474871
  C      -2.955884      2.313440      7.773934
  N      -2.135971      2.164199      6.519767
  C      -1.241114      0.958913      6.640096
  C      -2.058375     -0.317046      6.460161
  C      -1.292553      3.377477      6.230514
  C      -2.150830      4.526665      5.717038
  N      -3.139492      3.920902      4.851982
  H      -1.386929     -1.157981      6.231720
  H      -2.626487     -0.578867      7.366914
  H      -0.511431      1.029041      5.824593
  H      -0.708455      0.981221      7.603138
  H      -2.637158      5.079179      6.537063
  H      -1.528572      5.251606      5.170933
  H      -0.723301      3.647480      7.133267
  H      -0.594297      3.072048      5.444003
  H      -4.970303      2.733916      8.381935
  H      -4.321115      3.909778      7.225891
  H      -3.049537      1.312983      8.213581
  H      -2.414413      2.953417      8.486430
  C      -5.360334      4.768154     -0.832544
  C      -4.910716      3.877591      0.302334
  O      -3.836607      4.096537      0.901933
  C      -5.754052      2.709726      0.664378
  C      -7.002512      2.492547      0.101939
  C      -7.732850      1.374457      0.451739
  C      -7.205663      0.464501      1.354907
  F      -7.941250     -0.601978      1.661567
  C      -5.963927      0.650125      1.956975
  C      -5.377575     -0.369534      2.871216
  O      -5.672043     -1.565475      2.815327
  N      -4.429254      0.125226      3.792174
  C      -3.730349     -0.737965      4.581932
  C      -5.260555      1.788997      1.588523
  C      -6.989775     10.246665     -1.388707
  C      -6.850268      8.932641     -0.650713
  O      -7.421062      7.937815     -1.054094
  C      -5.992375      8.874539      0.567005
  C      -5.181236      9.939854      0.961370
  C      -4.374902      9.817979      2.086434
  C      -4.369358      8.626567      2.815036
  F      -3.582675      8.579220      3.908355
  C      -5.166539      7.537405      2.462943
  C      -5.227741      6.206990      3.158430
  O      -6.224964      5.506185      3.005569
  N      -4.111274      5.849949      3.898887
  C      -4.029888      4.550170      4.103100
  C      -5.980813      7.705185      1.338116
  C     -12.945816     -1.485687      2.309377
  C     -11.868437     -1.521190      3.366718
  O     -11.748781     -2.503494      4.097828
  C     -10.958959     -0.341371      3.484075
  C     -11.074518      0.802645      2.649343
  C     -10.186916      1.856075      2.772345
  C      -9.179343      1.773648      3.715808
  F      -8.339101      2.820282      3.775806
  C      -9.043609      0.673801      4.586533
  C      -8.027540      0.590475      5.688966
  O      -8.305953     -0.013412      6.709258
  N      -6.834031      1.192779      5.429255
  C      -6.166280      1.676491      6.452598
  C      -9.959606     -0.366577      4.450877
  H      -6.318149      5.244416     -0.631726
  H      -4.620986      5.535184     -0.994133
  H      -5.485585      4.188836     -1.742506
  H      -7.418590      3.199827     -0.611912
  H      -8.711353      1.185503      0.035477
  H      -3.840573     -1.842400      4.566132
  H      -4.271240      1.961562      1.991849
  H      -7.333541     11.042503     -0.721022
  H      -6.024159     10.560080     -1.788622
  H      -7.699158     10.128944     -2.211831
  H      -5.170148     10.870726      0.391227
  H      -3.743675     10.633170      2.419275
  H      -4.744197      3.845412      3.621997
  H      -6.626565      6.883786      1.061711
  H     -13.556135     -2.385639      2.389126
  H     -12.494409     -1.440259      1.318828
  H     -13.580964     -0.605781      2.409797
  H     -11.859021      0.867106      1.899094
  H     -10.248585      2.743587      2.149281
  H      -6.674311      1.824390      7.424375
  H      -9.887608     -1.226579      5.121403
  N      -2.182348      1.925234      3.242053
  H      -1.895113      1.129592      2.667932
  H      -1.801792      2.784321      2.848585
89
Coordinates from ORCA-job orca E -6670.035120709827
  N      -2.907433     -0.005788      5.379541
  Mo     -3.471202      1.869635      4.751469
  N      -4.896282      2.068612      6.355787
  C      -4.371017      2.822418      7.477974
  C      -2.967977      2.319018      7.784995
  N      -2.135512      2.186166      6.535816
  C      -1.226576      0.995364      6.657499
  C      -2.025509     -0.292140      6.466569
  C      -1.309028      3.412731      6.256289
  C      -2.176141      4.552067      5.738238
  N      -3.149634      3.939028      4.860964
  H      -1.342937     -1.127117      6.241716
  H      -2.599812     -0.562853      7.369742
  H      -0.490479      1.079736      5.848335
  H      -0.704217      1.023429      7.620854
  H      -2.677091      5.098561      6.556112
  H      -1.555410      5.287136      5.200967
  H      -0.753034      3.689834      7.162112
  H      -0.597532      3.117695      5.473853
  H      -4.997754      2.705664      8.378682
  H      -4.354926      3.894524      7.234155
  H      -3.050332      1.316038      8.219450
  H      -2.441015      2.964843      8.502923
  C      -5.447903      4.781781     -0.847252
  C      -4.958489      3.878936      0.257333
  O      -3.900652      4.101342      0.826197
  C      -5.789684      2.683583      0.633081
  C      -7.082510      2.425254      0.105099
  C      -7.806717      1.273400      0.479703
  C      -7.230272      0.377721      1.372040
  F      -7.967044     -0.717512      1.708610
  C      -5.944563      0.608515      1.942788
  C      -5.311975     -0.384527      2.863416
  O      -5.582388     -1.590892      2.808101
  N      -4.371721      0.127021      3.792768
  C      -3.669475     -0.726508      4.584525
  C      -5.250901      1.775379      1.545983
  C      -6.970865     10.195940     -1.360194
  C      -6.854710      8.893946     -0.605100
  O      -7.468698      7.890663     -0.969487
  C      -5.971341      8.854562      0.588716
  C      -5.129613      9.919904      0.947941
  C      -4.309498      9.810857      2.056123
  C      -4.318110      8.632844      2.800642
  F      -3.513052      8.595327      3.877175
  C      -5.141305      7.545542      2.478917
  C      -5.214194      6.228893      3.188056
  O      -6.206618      5.536017      3.055477
  N      -4.110731      5.877630      3.921826
  C      -4.035792      4.574672      4.111361
  C      -5.970397      7.700172      1.372685
  C     -12.984140     -1.416660      2.254208
  C     -11.899087     -1.469866      3.304423
  O     -11.785749     -2.451290      4.019894
  C     -10.971010     -0.313003      3.444762
  C     -11.076774      0.832062      2.633924
  C     -10.172826      1.873561      2.780341
  C      -9.152202      1.769485      3.724951
  F      -8.288599      2.811438      3.810005
  C      -9.022901      0.657731      4.574186
  C      -7.995057      0.549972      5.668615
  O      -8.269843     -0.125583      6.742361
  N      -6.808775      1.174319      5.408154
  C      -6.150001      1.650211      6.438720
  C      -9.956226     -0.366071      4.414714
  H      -6.411161      5.242838     -0.588033
  H      -4.701007      5.570338     -1.027297
  H      -5.608033      4.203978     -1.771262
  H      -7.538627      3.120883     -0.595813
  H      -8.819763      1.054566      0.091838
  H      -3.761587     -1.827995      4.565714
  H      -4.235800      1.980106      1.924503
  H      -7.277613     11.017922     -0.697994
  H      -6.001835     10.479520     -1.793420
  H      -7.701813     10.071255     -2.157329
  H      -5.110246     10.838471      0.364566
  H      -3.655116     10.624755      2.364436
  H      -4.743910      3.875741      3.613365
  H      -6.641984      6.877317      1.120414
  H     -13.597826     -2.318798      2.325245
  H     -12.542007     -1.356658      1.251791
  H     -13.613952     -0.534386      2.377972
  H     -11.868154      0.910491      1.888816
  H     -10.229614      2.768489      2.175557
  H      -6.661286      1.778919      7.410403
  H      -9.890964     -1.228218      5.065164
  N      -2.149466      1.967564      3.253723
  H      -1.843208      1.180776      2.673111
  H      -1.782440      2.835565      2.871233
89
Coordinates from ORCA-job orca E -6670.035396156423
  N      -2.909975     -0.014647      5.387282
  Mo     -3.489443      1.848109      4.742319
  N      -4.889777      2.064668      6.364895
  C      -4.346023      2.843098      7.471823
  C      -2.934901      2.352365      7.766330
  N      -2.125551      2.203851      6.504993
  C      -1.204786      1.017470      6.629075
  C      -2.004104     -0.282052      6.470794
  C      -1.310788      3.436973      6.191830
  C      -2.200581      4.563450      5.669881
  N      -3.184660      3.925981      4.815560
  H      -1.318597     -1.118651      6.250192
  H      -2.562675     -0.542598      7.387166
  H      -0.481609      1.094018      5.806696
  H      -0.662165      1.061917      7.589304
  H      -2.693380      5.119390      6.486532
  H      -1.594359      5.297523      5.110449
  H      -0.738625      3.735120      7.087443
  H      -0.609090      3.138223      5.401965
  H      -4.957746      2.738521      8.384436
  H      -4.338472      3.914806      7.208592
  H      -3.004474      1.355179      8.222136
  H      -2.397479      3.014633      8.465378
  C      -5.559316      4.728116     -0.719409
  C      -5.055512      3.811881      0.370527
  O      -4.013294      4.012343      0.917350
  C      -5.858607      2.616835      0.749531
  C      -7.143522      2.358728      0.228038
  C      -7.828439      1.203896      0.602021
  C      -7.231446      0.301984      1.488385
  F      -7.934014     -0.797525      1.823009
  C      -5.956229      0.532434      2.054027
  C      -5.309682     -0.455701      2.964955
  O      -5.537095     -1.651994      2.938991
  N      -4.386525      0.075024      3.838930
  C      -3.676468     -0.745183      4.619505
  C      -5.296143      1.701243      1.657466
  C      -6.927314     10.337891     -1.370903
  C      -6.855556      9.021884     -0.621070
  O      -7.535934      8.037999     -0.981534
  C      -5.942105      8.938605      0.563176
  C      -5.032340      9.970018      0.918490
  C      -4.191947      9.819205      2.017660
  C      -4.246917      8.636612      2.756821
  F      -3.421371      8.561348      3.822479
  C      -5.138627      7.581063      2.438500
  C      -5.275014      6.252589      3.143003
  O      -6.343620      5.607009      3.009770
  N      -4.158473      5.850355      3.868047
  C      -4.083495      4.549072      4.072990
  C      -5.983795      7.779061      1.341599
  C     -12.917052     -1.435015      2.102893
  C     -11.848103     -1.513626      3.180807
  O     -11.717486     -2.552075      3.879696
  C     -10.944727     -0.334291      3.373114
  C     -11.051505      0.837596      2.596046
  C     -10.162242      1.900683      2.792802
  C      -9.154054      1.773105      3.764437
  F      -8.309534      2.834869      3.902523
  C      -9.026920      0.633767      4.584691
  C      -8.017632      0.522336      5.698314
  O      -8.298803     -0.134225      6.712739
  N      -6.823510      1.151936      5.448635
  C      -6.149492      1.637370      6.468946
  C      -9.947255     -0.407813      4.370842
  H      -6.531823      5.185637     -0.445064
  H      -4.817843      5.525849     -0.893964
  H      -5.724277      4.163000     -1.658364
  H      -7.615708      3.057744     -0.468255
  H      -8.827570      0.987804      0.220385
  H      -3.759469     -1.822675      4.618948
  H      -4.290403      1.904699      2.032158
  H      -7.185453     11.176250     -0.690802
  H      -5.939793     10.578908     -1.829330
  H      -7.686974     10.252230     -2.160333
  H      -4.977854     10.892872      0.339165
  H      -3.486689     10.607316      2.321704
  H      -4.793942      3.846780      3.595541
  H      -6.704700      6.985256      1.095026
  H     -13.515406     -2.364117      2.140502
  H     -12.449060     -1.330798      1.088002
  H     -13.580975     -0.543858      2.251876
  H     -11.831523      0.933118      1.832705
  H     -10.223293      2.837951      2.202744
  H      -6.651715      1.771239      7.445912
  H      -9.881344     -1.308006      5.002588
  N      -2.194411      1.933625      3.222698
  H      -1.892545      1.141850      2.649007
  H      -1.837520      2.805375      2.819775
89
Coordinates from ORCA-job orca E -6670.036416639175
  N      -2.898806     -0.030346      5.378616
  Mo     -3.483887      1.830250      4.729328
  N      -4.891972      2.044078      6.343862
  C      -4.358537      2.820722      7.458537
  C      -2.951338      2.332757      7.762062
  N      -2.134750      2.189094      6.505992
  C      -1.208189      1.004781      6.634680
  C      -1.997357     -0.294765      6.470421
  C      -1.325073      3.423692      6.199319
  C      -2.217304      4.543949      5.673867
  N      -3.192076      3.905173      4.810973
  H      -1.307597     -1.126646      6.252312
  H      -2.559684     -0.556777      7.382708
  H      -0.479182      1.083480      5.817450
  H      -0.672798      1.050283      7.600620
  H      -2.718246      5.095046      6.487620
  H      -1.611439      5.280758      5.120632
  H      -0.761044      3.724103      7.099481
  H      -0.616958      3.129272      5.416216
  H      -4.976903      2.712610      8.365597
  H      -4.349720      3.893339      7.198468
  H      -3.020875      1.334518      8.215862
  H      -2.421617      2.995847      8.465380
  C      -5.447778      4.733953     -0.729378
  C      -4.941024      3.834178      0.378147
  O      -3.837302      4.069209      0.939548
  C      -5.767226      2.641277      0.754123
  C      -7.029290      2.416067      0.224639
  C      -7.735592      1.286527      0.577617
  C      -7.174126      0.367932      1.453533
  F      -7.890478     -0.706675      1.765896
  C      -5.922684      0.557447      2.025152
  C      -5.308040     -0.457663      2.916900
  O      -5.556953     -1.649938      2.869714
  N      -4.378424      0.059818      3.807889
  C      -3.662948     -0.774344      4.597558
  C      -5.240026      1.707719      1.654613
  C      -6.939810     10.359688     -1.408199
  C      -6.853193      9.039688     -0.667272
  O      -7.487607      8.070735     -1.062409
  C      -5.974502      8.941250      0.542255
  C      -5.102704      9.970886      0.927880
  C      -4.281351      9.812879      2.045917
  C      -4.321435      8.622946      2.775434
  F      -3.516795      8.543118      3.857674
  C      -5.180733      7.567394      2.432910
  C      -5.297860      6.232691      3.129800
  O      -6.360827      5.571263      2.976473
  N      -4.171415      5.832063      3.868780
  C      -4.089256      4.531762      4.064821
  C      -6.006217      7.772648      1.315135
  C     -12.960376     -1.432952      2.217767
  C     -11.885069     -1.501493      3.279696
  O     -11.769640     -2.475877      3.975079
  C     -10.976270     -0.336110      3.440010
  C     -11.093193      0.818718      2.652335
  C     -10.207217      1.871563      2.810016
  C      -9.197822      1.766676      3.747806
  F      -8.364582      2.808406      3.847562
  C      -9.056130      0.641286      4.577204
  C      -8.030564      0.521337      5.669824
  O      -8.293379     -0.118593      6.653594
  N      -6.835799      1.143599      5.414810
  C      -6.159439      1.617688      6.439800
  C      -9.974364     -0.391599      4.403330
  H      -6.412588      5.187486     -0.476616
  H      -4.717825      5.525409     -0.908106
  H      -5.599935      4.162083     -1.656780
  H      -7.474284      3.129770     -0.468414
  H      -8.725668      1.093348      0.191811
  H      -3.742977     -1.872447      4.590976
  H      -4.241290      1.886191      2.035355
  H      -7.234593     11.173098     -0.731814
  H      -5.959434     10.626805     -1.828975
  H      -7.672827     10.275936     -2.223455
  H      -5.055222     10.900847      0.356930
  H      -3.603680     10.600818      2.369736
  H      -4.796139      3.831977      3.576344
  H      -6.696067      6.981211      1.048273
  H     -13.569446     -2.334317      2.260301
  H     -12.503600     -1.350053      1.228898
  H     -13.603198     -0.555218      2.347103
  H     -11.879175      0.902126      1.907062
  H     -10.272630      2.777159      2.215203
  H      -6.665409      1.747347      7.417040
  H      -9.897745     -1.274299      5.043116
  N      -2.185358      1.921356      3.220485
  H      -1.880331      1.132083      2.647183
  H      -1.826453      2.793703      2.820887
89
Coordinates from ORCA-job orca E -6670.036552944121
  N      -2.878532     -0.017934      5.392489
  Mo     -3.453177      1.842629      4.735112
  N      -4.892247      2.051527      6.329399
  C      -4.386759      2.821243      7.450569
  C      -2.981780      2.336208      7.776453
  N      -2.142013      2.198120      6.534329
  C      -1.219268      1.019146      6.672953
  C      -2.000686     -0.279963      6.489704
  C      -1.333736      3.433083      6.245744
  C      -2.213393      4.553280      5.708353
  N      -3.171668      3.922489      4.824220
  H      -1.310018     -1.111406      6.281661
  H      -2.578477     -0.543841      7.391415
  H      -0.478241      1.104419      5.869149
  H      -0.704040      1.064726      7.641587
  H      -2.728123      5.102688      6.515897
  H      -1.596642      5.291472      5.171189
  H      -0.788790      3.732339      7.152545
  H      -0.610641      3.140379      5.473342
  H      -5.022932      2.708527      8.345191
  H      -4.377908      3.891575      7.194733
  H      -3.055596      1.338716      8.224360
  H      -2.466557      2.998188      8.488705
  C      -5.537244      4.743252     -0.799858
  C      -5.002412      3.838219      0.287945
  O      -3.898586      4.079616      0.845960
  C      -5.807696      2.632290      0.667017
  C      -7.095126      2.370986      0.156486
  C      -7.787981      1.219386      0.525031
  C      -7.187551      0.324029      1.397781
  F      -7.894126     -0.773202      1.730662
  C      -5.909716      0.555478      1.953132
  C      -5.267808     -0.437966      2.863753
  O      -5.541654     -1.648141      2.801939
  N      -4.330815      0.081286      3.793965
  C      -3.626659     -0.758514      4.599538
  C      -5.244358      1.724165      1.561597
  C      -6.922955     10.283428     -1.345917
  C      -6.822755      8.973372     -0.613706
  O      -7.435225      7.999057     -1.001687
  C      -5.950670      8.897489      0.582869
  C      -5.107726      9.940751      0.963283
  C      -4.294133      9.803304      2.072965
  C      -4.313432      8.617344      2.797874
  F      -3.515226      8.551586      3.876281
  C      -5.139628      7.550854      2.457507
  C      -5.220376      6.230166      3.153776
  O      -6.215001      5.542498      3.013858
  N      -4.119418      5.869135      3.890002
  C      -4.051702      4.564659      4.069729
  C      -5.961123      7.733088      1.348630
  C     -12.990659     -1.399171      2.257216
  C     -11.897576     -1.475197      3.307306
  O     -11.760801     -2.512130      4.020230
  C     -10.977783     -0.301940      3.444134
  C     -11.090262      0.832148      2.644149
  C     -10.196490      1.880784      2.782375
  C      -9.175351      1.787055      3.711170
  F      -8.324466      2.829818      3.792844
  C      -9.036494      0.683117      4.548069
  C      -7.994577      0.558256      5.631203
  O      -8.246705     -0.094703      6.660251
  N      -6.811285      1.165485      5.372891
  C      -6.147530      1.633386      6.404159
  C      -9.963467     -0.342476      4.394555
  H      -6.498038      5.183133     -0.516957
  H      -4.813968      5.539898     -0.986048
  H      -5.707555      4.179793     -1.724095
  H      -7.570548      3.067364     -0.529872
  H      -8.798584      0.998248      0.154770
  H      -3.701260     -1.862246      4.588675
  H      -4.232369      1.933978      1.928075
  H      -7.226503     11.089681     -0.676957
  H      -5.954264     10.563861     -1.762316
  H      -7.647373     10.181243     -2.150790
  H      -5.078220     10.865922      0.396054
  H      -3.637459     10.600538      2.395834
  H      -4.757010      3.874829      3.558706
  H      -6.634663      6.927613      1.082105
  H     -13.596081     -2.316851      2.324118
  H     -12.552986     -1.318436      1.235071
  H     -13.629637     -0.505516      2.407080
  H     -11.883207      0.902954      1.908994
  H     -10.262703      2.772835      2.180680
  H      -6.659110      1.758726      7.375301
  H      -9.886845     -1.202953      5.038097
  N      -2.131083      1.953859      3.246507
  H      -1.811612      1.170921      2.668882
  H      -1.773819      2.825745      2.864552
89
Coordinates from ORCA-job orca E -6670.036672373907
  N      -2.873387     -0.015184      5.397665
  Mo     -3.462443      1.836827      4.735032
  N      -4.883301      2.045737      6.343434
  C      -4.366503      2.828359      7.454829
  C      -2.953630      2.355406      7.768860
  N      -2.130446      2.213559      6.517253
  C      -1.197784      1.040642      6.652390
  C      -1.978722     -0.266305      6.489311
  C      -1.332814      3.454452      6.208670
  C      -2.230093      4.565789      5.674595
  N      -3.196126      3.921911      4.805712
  H      -1.284935     -1.098122      6.281784
  H      -2.545203     -0.526258      7.400315
  H      -0.466059      1.125240      5.839587
  H      -0.668849      1.094942      7.615512
  H      -2.738555      5.117519      6.483178
  H      -1.624730      5.305594      5.124351
  H      -0.776891      3.765017      7.107481
  H      -0.616958      3.163857      5.429511
  H      -4.991341      2.718123      8.357058
  H      -4.367469      3.897829      7.190582
  H      -3.015480      1.360499      8.227386
  H      -2.432351      3.026119      8.469356
  C      -5.623451      4.717825     -0.725855
  C      -5.090792      3.798091      0.343011
  O      -4.033824      4.004315      0.879740
  C      -5.875921      2.596012      0.721327
  C      -7.166923      2.326368      0.212175
  C      -7.837355      1.160756      0.586415
  C      -7.219092      0.263194      1.460956
  F      -7.907728     -0.847911      1.797513
  C      -5.935461      0.507627      2.015246
  C      -5.272328     -0.477389      2.927787
  O      -5.508751     -1.690080      2.884093
  N      -4.340193      0.059470      3.824669
  C      -3.624967     -0.759483      4.621626
  C      -5.291710      1.686954      1.615986
  C      -6.888397     10.341047     -1.359198
  C      -6.816825      9.024727     -0.613905
  O      -7.477949      8.045893     -0.982852
  C      -5.921464      8.939906      0.575656
  C      -5.032316      9.972808      0.940797
  C      -4.205663      9.822340      2.043858
  C      -4.255007      8.636582      2.778036
  F      -3.441217      8.559617      3.849437
  C      -5.127059      7.580261      2.450865
  C      -5.248095      6.255143      3.151590
  O      -6.276993      5.600408      3.017625
  N      -4.148081      5.863942      3.875057
  C      -4.084585      4.558723      4.059962
  C      -5.959425      7.776838      1.349570
  C     -12.941822     -1.428425      2.148098
  C     -11.871844     -1.483904      3.208650
  O     -11.757319     -2.462768      3.904046
  C     -10.959109     -0.313669      3.380841
  C     -11.064713      0.863478      2.588394
  C     -10.170362      1.920157      2.771685
  C      -9.157704      1.789567      3.740257
  F      -8.306791      2.844186      3.869715
  C      -9.028690      0.647354      4.567904
  C      -8.005507      0.513036      5.676140
  O      -8.282770     -0.183276      6.731479
  N      -6.808822      1.143768      5.408318
  C      -6.138091      1.617627      6.431973
  C      -9.954032     -0.388593      4.370276
  H      -6.594032      5.162741     -0.426236
  H      -4.898042      5.518960     -0.902596
  H      -5.800403      4.162791     -1.662102
  H      -7.654657      3.022751     -0.473849
  H      -8.841680      0.936418      0.218400
  H      -3.692348     -1.845962      4.620531
  H      -4.282160      1.903381      1.980205
  H      -7.159604     11.171716     -0.683464
  H      -5.905743     10.589573     -1.800062
  H      -7.632310     10.254241     -2.155953
  H      -4.981078     10.897522      0.365162
  H      -3.514547     10.610884      2.355638
  H      -4.793029      3.870064      3.559696
  H      -6.666583      6.980552      1.093901
  H     -13.548494     -2.331393      2.195943
  H     -12.486920     -1.351555      1.164989
  H     -13.582263     -0.559140      2.272867
  H     -11.849581      0.963189      1.827812
  H     -10.228508      2.849855      2.175275
  H      -6.642386      1.737877      7.409129
  H      -9.886208     -1.284760      5.006389
  N      -2.160652      1.949635      3.230326
  H      -1.842949      1.166120      2.652607
  H      -1.813272      2.825268      2.839112
89
Coordinates from ORCA-job orca E -6670.038782798506
  N      -2.857540     -0.033554      5.385060
  Mo     -3.467992      1.812914      4.724276
  N      -4.880109      2.010252      6.339563
  C      -4.364051      2.797155      7.455073
  C      -2.949258      2.336547      7.761831
  N      -2.132271      2.203584      6.505997
  C      -1.183650      1.037209      6.637041
  C      -1.950796     -0.277085      6.478995
  C      -1.348802      3.453163      6.192263
  C      -2.263472      4.553219      5.662994
  N      -3.226991      3.897724      4.797915
  H      -1.248077     -1.100813      6.266689
  H      -2.510496     -0.541454      7.393607
  H      -0.454702      1.126437      5.819788
  H      -0.649879      1.095506      7.602245
  H      -2.774839      5.098381      6.473808
  H      -1.668909      5.300098      5.109516
  H      -0.791466      3.771013      7.090337
  H      -0.633192      3.170328      5.411305
  H      -4.984137      2.679304      8.359621
  H      -4.373488      3.868963      7.193459
  H      -3.000535      1.339024      8.220924
  H      -2.431218      3.012915      8.461155
  C      -5.507339      4.731512     -0.665982
  C      -4.974353      3.817816      0.405496
  O      -3.908278      4.049392      0.931497
  C      -5.779203      2.606454      0.785925
  C      -7.056341      2.363116      0.279486
  C      -7.755887      1.209543      0.645079
  C      -7.172038      0.287736      1.507350
  F      -7.885773     -0.805039      1.833328
  C      -5.900867      0.496809      2.055543
  C      -5.255791     -0.505628      2.940360
  O      -5.466683     -1.700266      2.903729
  N      -4.337008      0.029724      3.816644
  C      -3.609646     -0.793485      4.607342
  C      -5.228224      1.668472      1.673195
  C      -6.933402     10.366754     -1.429371
  C      -6.873675      9.052414     -0.663223
  O      -7.556559      8.080024     -1.027333
  C      -5.969502      8.954611      0.535527
  C      -5.057845      9.974133      0.893758
  C      -4.221171      9.812960      2.003592
  C      -4.282614      8.632213      2.752688
  F      -3.458402      8.551578      3.824284
  C      -5.181897      7.586707      2.435678
  C      -5.329064      6.257526      3.145442
  O      -6.417548      5.621040      2.997910
  N      -4.203550      5.832299      3.875687
  C      -4.126664      4.528988      4.057686
  C      -6.020376      7.796483      1.326642
  C     -12.976779     -1.343782      2.139933
  C     -11.897003     -1.460489      3.201717
  O     -11.767673     -2.486758      3.871454
  C     -10.983221     -0.309222      3.398576
  C     -11.092163      0.873812      2.640393
  C     -10.194037      1.904620      2.836723
  C      -9.183988      1.766761      3.778137
  F      -8.340523      2.795415      3.919477
  C      -9.050410      0.617542      4.573418
  C      -8.020811      0.472051      5.649958
  O      -8.289475     -0.200714      6.630398
  N      -6.820431      1.105925      5.401883
  C      -6.145301      1.572741      6.429929
  C      -9.976631     -0.403846      4.368123
  H      -6.472765      5.166699     -0.375249
  H      -4.789783      5.542858     -0.847677
  H      -5.673645      4.170918     -1.600330
  H      -7.521480      3.077921     -0.399579
  H      -8.758597      1.005853      0.282931
  H      -3.671123     -1.893867      4.600420
  H      -4.220160      1.861529      2.035795
  H      -7.190814     11.205187     -0.755686
  H      -5.948371     10.599563     -1.878100
  H      -7.687070     10.290617     -2.230562
  H      -4.994407     10.896185      0.306772
  H      -3.513774     10.591866      2.306198
  H      -4.830155      3.839230      3.557612
  H      -6.738914      7.014425      1.079730
  H     -13.585349     -2.256495      2.158295
  H     -12.515567     -1.226031      1.135433
  H     -13.625480     -0.453833      2.304990
  H     -11.876013      0.981938      1.896124
  H     -10.247229      2.812101      2.273099
  H      -6.652117      1.685550      7.409860
  H      -9.907927     -1.298903      4.978468
  N      -2.178988      1.933797      3.213940
  H      -1.860715      1.152846      2.634475
  H      -1.836205      2.816080      2.818036
89
Coordinates from ORCA-job orca E -6670.039496512627
  N      -2.862531     -0.025115      5.398140
  Mo     -3.451920      1.821985      4.719599
  N      -4.890040      2.033656      6.316801
  C      -4.391826      2.820952      7.432244
  C      -2.980279      2.357290      7.759969
  N      -2.144586      2.215373      6.516670
  C      -1.207466      1.048274      6.662960
  C      -1.974916     -0.263213      6.497630
  C      -1.355654      3.459112      6.209158
  C      -2.253442      4.561291      5.662105
  N      -3.207685      3.911472      4.784099
  H      -1.275976     -1.089786      6.298267
  H      -2.546930     -0.521549      7.404996
  H      -0.470431      1.133526      5.855150
  H      -0.688176      1.108885      7.631425
  H      -2.772106      5.113343      6.465340
  H      -1.647141      5.302937      5.116351
  H      -0.810969      3.779328      7.110937
  H      -0.629968      3.168627      5.437359
  H      -5.026064      2.708421      8.328512
  H      -4.397025      3.890059      7.165836
  H      -3.040552      1.364496      8.221807
  H      -2.470794      3.035748      8.462621
  C      -5.627215      4.732360     -0.679398
  C      -5.061438      3.808507      0.387420
  O      -3.942618      4.045182      0.939578
  C      -5.843969      2.594218      0.752731
  C      -7.125909      2.335855      0.248708
  C      -7.788347      1.182906      0.600017
  C      -7.168385      0.279443      1.453327
  F      -7.845720     -0.819349      1.770506
  C      -5.899793      0.505278      2.002615
  C      -5.245475     -0.489372      2.897687
  O      -5.491860     -1.687851      2.840830
  N      -4.313646      0.036151      3.809944
  C      -3.603667     -0.782057      4.618270
  C      -5.259840      1.676459      1.626931
  C      -6.860411     10.384870     -1.353075
  C      -6.810034      9.070414     -0.615676
  O      -7.483143      8.116119     -0.986268
  C      -5.913129      8.961886      0.564305
  C      -5.012226      9.974326      0.925821
  C      -4.181066      9.807009      2.022346
  C      -4.239859      8.623256      2.751971
  F      -3.421178      8.530610      3.814966
  C      -5.123612      7.585679      2.429204
  C      -5.250600      6.263409      3.128167
  O      -6.292922      5.609755      2.997886
  N      -4.146281      5.863879      3.858520
  C      -4.089108      4.557364      4.032778
  C      -5.960283      7.798909      1.333817
  C     -12.982149     -1.467879      2.202637
  C     -11.900162     -1.524063      3.257834
  O     -11.771368     -2.539340      3.955475
  C     -10.985816     -0.337787      3.417506
  C     -11.105908      0.807380      2.634064
  C     -10.224710      1.885113      2.786693
  C      -9.200711      1.789339      3.720064
  F      -8.367079      2.864826      3.817283
  C      -9.048910      0.661933      4.543808
  C      -7.998478      0.527882      5.621475
  O      -8.228635     -0.128863      6.611167
  N      -6.819045      1.139551      5.365813
  C      -6.147647      1.607961      6.395398
  C      -9.970245     -0.379797      4.372639
  H      -6.590207      5.151863     -0.371179
  H      -4.914192      5.539997     -0.856547
  H      -5.806538      4.194187     -1.622984
  H      -7.617889      3.038254     -0.421238
  H      -8.795109      0.965100      0.237721
  H      -3.664367     -1.879526      4.614674
  H      -4.254421      1.884038      1.988810
  H      -7.111457     11.212149     -0.677900
  H      -5.882362     10.618192     -1.795308
  H      -7.608448     10.312640     -2.142778
  H      -4.951777     10.897547      0.354766
  H      -3.479833     10.580535      2.329538
  H      -4.794846      3.876167      3.519232
  H      -6.676769      7.018649      1.082436
  H     -13.587933     -2.382013      2.245263
  H     -12.540225     -1.378272      1.203385
  H     -13.616861     -0.600157      2.348560
  H     -11.902887      0.885421      1.892977
  H     -10.309501      2.820069      2.183629
  H      -6.655530      1.726811      7.369481
  H      -9.882137     -1.263741      5.008664
  N      -2.143223      1.938469      3.225206
  H      -1.818452      1.157670      2.649022
  H      -1.796632      2.814173      2.837346
89
Coordinates from ORCA-job orca E -6670.039071128303
  N      -2.842929     -0.021300      5.408355
  Mo     -3.444416      1.817860      4.724365
  N      -4.877585      2.021909      6.321724
  C      -4.381452      2.817408      7.434807
  C      -2.964331      2.366072      7.763120
  N      -2.133620      2.226502      6.515940
  C      -1.185801      1.066180      6.661863
  C      -1.949682     -0.251388      6.506276
  C      -1.355249      3.477703      6.199647
  C      -2.267854      4.571314      5.654617
  N      -3.222162      3.913724      4.780823
  H      -1.245949     -1.077109      6.311290
  H      -2.517171     -0.508575      7.416626
  H      -0.451089      1.155733      5.852541
  H      -0.661503      1.133764      7.627516
  H      -2.787651      5.120659      6.457544
  H      -1.669970      5.317798      5.104957
  H      -0.808312      3.805181      7.098531
  H      -0.630243      3.193487      5.427003
  H      -5.013982      2.703293      8.331300
  H      -4.394302      3.885912      7.165195
  H      -3.014487      1.374136      8.230069
  H      -2.455847      3.050032      8.460248
  C      -5.673112      4.676975     -0.732173
  C      -5.098938      3.760718      0.316313
  O      -3.986057      3.987970      0.813384
  C      -5.880136      2.546937      0.728773
  C      -7.173696      2.271067      0.251881
  C      -7.835298      1.103390      0.644424
  C      -7.204576      0.209601      1.506300
  F      -7.885485     -0.903792      1.862731
  C      -5.918299      0.458968      2.031260
  C      -5.245636     -0.524223      2.936739
  O      -5.478356     -1.747466      2.885161
  N      -4.307622      0.025595      3.829801
  C      -3.582647     -0.781506      4.634308
  C      -5.283294      1.640016      1.614781
  C      -6.839142     10.380075     -1.357753
  C      -6.766005      9.062152     -0.634288
  O      -7.384111      8.106165     -1.041975
  C      -5.912053      8.957483      0.576392
  C      -5.057318      9.981149      0.978909
  C      -4.258846      9.816812      2.095922
  C      -4.306583      8.625288      2.808087
  F      -3.522818      8.533621      3.894705
  C      -5.148908      7.578944      2.448924
  C      -5.262568      6.251804      3.135263
  O      -6.274925      5.592155      2.985436
  N      -4.167522      5.863260      3.862583
  C      -4.107878      4.556805      4.033929
  C      -5.951999      7.787382      1.331063
  C     -12.950666     -1.341561      2.163663
  C     -11.856520     -1.447257      3.208025
  O     -11.723114     -2.453466      3.885599
  C     -10.951384     -0.282472      3.379918
  C     -11.074543      0.896131      2.611575
  C     -10.183204      1.934034      2.792345
  C      -9.162081      1.791192      3.734526
  F      -8.319415      2.823410      3.864960
  C      -9.017583      0.652447      4.534005
  C      -7.983766      0.497491      5.616982
  O      -8.252065     -0.216914      6.651883
  N      -6.790411      1.127407      5.358869
  C      -6.131538      1.588180      6.394004
  C      -9.936967     -0.371316      4.339853
  H      -6.629377      5.121191     -0.399724
  H      -4.960888      5.484644     -0.936416
  H      -5.879296      4.115262     -1.652547
  H      -7.670001      2.966480     -0.427930
  H      -8.842467      0.875039      0.302812
  H      -3.631642     -1.868213      4.640669
  H      -4.268871      1.862185      1.956749
  H      -7.144109     11.183916     -0.686370
  H      -5.855281     10.646166     -1.754354
  H      -7.551445     10.302179     -2.179953
  H      -5.005174     10.910809      0.419643
  H      -3.591038     10.598663      2.434873
  H      -4.812624      3.875985      3.519761
  H      -6.633004      6.996197      1.046214
  H     -13.544806     -2.257729      2.209968
  H     -12.505164     -1.228784      1.148423
  H     -13.615887     -0.449676      2.334600
  H     -11.867430      1.004358      1.870571
  H     -10.249276      2.855122      2.212407
  H      -6.644810      1.695352      7.368077
  H      -9.851334     -1.276749      4.959989
  N      -2.146719      1.948339      3.227865
  H      -1.818211      1.170312      2.649180
  H      -1.809144      2.828808      2.840586
89
Coordinates from ORCA-job orca E -6670.040591743737
  N      -2.829441     -0.026277      5.393426
  Mo     -3.441784      1.812536      4.720250
  N      -4.879181      1.995602      6.318942
  C      -4.388083      2.784042      7.439275
  C      -2.970734      2.340721      7.764178
  N      -2.138842      2.216218      6.518870
  C      -1.181206      1.061920      6.657449
  C      -1.934388     -0.259492      6.492927
  C      -1.369828      3.473652      6.213032
  C      -2.290728      4.562808      5.676018
  N      -3.238681      3.904476      4.795485
  H      -1.223686     -1.079272      6.291193
  H      -2.502168     -0.525527      7.401735
  H      -0.444997      1.159940      5.848894
  H      -0.659435      1.125504      7.624729
  H      -2.816235      5.101636      6.481692
  H      -1.696551      5.316997      5.133272
  H      -0.827419      3.799203      7.115128
  H      -0.641116      3.200760      5.440897
  H      -5.020056      2.656764      8.333622
  H      -4.408261      3.854463      7.179551
  H      -3.015189      1.345087      8.224940
  H      -2.468449      3.023816      8.466622
  C      -5.622269      4.744188     -0.648111
  C      -5.050963      3.815066      0.391736
  O      -3.990477      4.034509      0.914862
  C      -5.826223      2.596717      0.757167
  C      -7.121852      2.331886      0.258858
  C      -7.796297      1.159511      0.621585
  C      -7.173614      0.247876      1.473592
  F      -7.866766     -0.865708      1.801388
  C      -5.885347      0.483937      2.016560
  C      -5.216160     -0.508723      2.910282
  O      -5.421835     -1.721236      2.855672
  N      -4.294105      0.033003      3.805568
  C      -3.568212     -0.788677      4.608593
  C      -5.237228      1.670595      1.630658
  C      -6.873107     10.370354     -1.418680
  C      -6.837299      9.058211     -0.640083
  O      -7.549573      8.090021     -0.978124
  C      -5.921440      8.962746      0.544785
  C      -4.988939      9.978607      0.881563
  C      -4.147054      9.819609      1.982700
  C      -4.223890      8.642795      2.743958
  F      -3.391056      8.561436      3.808689
  C      -5.140844      7.601706      2.446209
  C      -5.295221      6.279830      3.167673
  O      -6.362330      5.649831      3.037877
  N      -4.189274      5.857527      3.891250
  C      -4.126516      4.549422      4.052874
  C      -5.985420      7.808424      1.345962
  C     -12.988417     -1.393515      2.153102
  C     -11.915458     -1.484001      3.208910
  O     -11.794617     -2.512557      3.877096
  C     -10.995353     -0.319201      3.402967
  C     -11.104746      0.871713      2.643883
  C     -10.207317      1.917191      2.834310
  C      -9.194893      1.783140      3.771491
  F      -8.348103      2.828450      3.912501
  C      -9.056491      0.621907      4.565677
  C      -8.013534      0.462245      5.638787
  O      -8.275988     -0.240686      6.654709
  N      -6.813595      1.097308      5.370226
  C      -6.138045      1.559393      6.397415
  C      -9.984531     -0.408583      4.365213
  H      -6.596655      5.153610     -0.327985
  H      -4.926320      5.565906     -0.814828
  H      -5.794762      4.210517     -1.594305
  H      -7.617475      3.040313     -0.407115
  H      -8.813776      0.941448      0.270831
  H      -3.621014     -1.890307      4.599112
  H      -4.220774      1.883467      1.986046
  H      -7.103639     11.228937     -0.747435
  H      -5.886566     10.578090     -1.886585
  H      -7.637239     10.295219     -2.206962
  H      -4.914787     10.896660      0.285268
  H      -3.422989     10.595565      2.270631
  H      -4.826281      3.874196      3.530446
  H      -6.720876      7.026979      1.112496
  H     -13.606181     -2.292533      2.167184
  H     -12.533608     -1.291226      1.179400
  H     -13.617388     -0.528577      2.301466
  H     -11.889364      0.976465      1.904465
  H     -10.258151      2.817380      2.273973
  H      -6.643685      1.660177      7.378311
  H      -9.915357     -1.297399      4.969058
  N      -2.143549      1.960658      3.222471
  H      -1.812277      1.189155      2.635489
  H      -1.807097      2.848259      2.841623
89
Coordinates from ORCA-job orca E -6670.039449754472
  N      -2.820872     -0.036655      5.405157
  Mo     -3.434273      1.797222      4.711791
  N      -4.868672      1.998920      6.314483
  C      -4.376760      2.801978      7.426292
  C      -2.957096      2.365155      7.750900
  N      -2.127566      2.226818      6.504199
  C      -1.169061      1.073865      6.652454
  C      -1.919386     -0.252536      6.504751
  C      -1.363177      3.483757      6.179758
  C      -2.286876      4.565926      5.631466
  N      -3.237493      3.895774      4.760842
  H      -1.208973     -1.072801      6.310998
  H      -2.483821     -0.508617      7.419348
  H      -0.437263      1.163775      5.838717
  H      -0.642728      1.148461      7.619275
  H      -2.809841      5.114590      6.434002
  H      -1.695973      5.315826      5.077751
  H      -0.817554      3.823089      7.076057
  H      -0.636161      3.201860      5.405839
  H      -5.006124      2.683607      8.325302
  H      -4.400454      3.870504      7.153955
  H      -2.998423      1.375248      8.224122
  H      -2.454873      3.059812      8.444354
  C      -5.628616      4.705137     -0.591240
  C      -5.060362      3.769322      0.451820
  O      -3.979081      3.995629      0.977410
  C      -5.831148      2.546724      0.818173
  C      -7.107478      2.284034      0.322100
  C      -7.764568      1.120761      0.676877
  C      -7.143070      0.210456      1.523084
  F      -7.813069     -0.894348      1.840216
  C      -5.876574      0.439894      2.062921
  C      -5.209405     -0.547936      2.947153
  O      -5.410647     -1.737682      2.904794
  N      -4.284774     -0.006421      3.829260
  C      -3.559749     -0.810342      4.633674
  C      -5.243114      1.620435      1.686556
  C      -6.887862     10.409488     -1.379932
  C      -6.841193      9.097428     -0.633068
  O      -7.537254      8.139502     -0.996970
  C      -5.931457      8.984604      0.550329
  C      -5.012910      9.988566      0.910530
  C      -4.174773      9.812314      2.009708
  C      -4.241829      8.631689      2.744624
  F      -3.415756      8.534652      3.807892
  C      -5.146164      7.601968      2.423086
  C      -5.297718      6.276472      3.119370
  O      -6.377423      5.646205      2.979807
  N      -4.186448      5.845961      3.846860
  C      -4.127342      4.538574      4.016424
  C      -5.986247      7.825879      1.325460
  C     -13.013742     -1.355847      2.116221
  C     -11.925483     -1.455439      3.180883
  O     -11.796078     -2.457248      3.862020
  C     -11.007472     -0.298300      3.368779
  C     -11.126299      0.859888      2.600374
  C     -10.231951      1.906355      2.787263
  C      -9.200651      1.775305      3.737980
  F      -8.358518      2.823355      3.872560
  C      -9.051549      0.638809      4.543488
  C      -7.998670      0.487361      5.621840
  O      -8.229552     -0.172123      6.590726
  N      -6.810299      1.097534      5.369700
  C      -6.130417      1.563917      6.397011
  C      -9.982223     -0.380409      4.342723
  H      -6.587002      5.113486     -0.266076
  H      -4.922235      5.526949     -0.766537
  H      -5.812912      4.175416     -1.541078
  H      -7.601380      2.990603     -0.341314
  H      -8.767437      0.903076      0.324891
  H      -3.611016     -1.911080      4.631764
  H      -4.241017      1.830620      2.042099
  H      -7.126751     11.238399     -0.703212
  H      -5.910467     10.633737     -1.828728
  H      -7.644469     10.345559     -2.169933
  H      -4.946065     10.909546      0.335760
  H      -3.462626     10.578227      2.314436
  H      -4.830128      3.861442      3.501754
  H      -6.712354      7.055042      1.076172
  H     -13.615548     -2.277290      2.143998
  H     -12.570648     -1.240369      1.093568
  H     -13.658294     -0.469928      2.288040
  H     -11.927592      0.966590      1.847679
  H     -10.311431      2.846397      2.197319
  H      -6.635352      1.676128      7.374853
  H      -9.897101     -1.271428      4.962655
  N      -2.143344      1.929411      3.206619
  H      -1.813764      1.153597      2.626328
  H      -1.809374      2.812969      2.815177
89
Coordinates from ORCA-job orca E -6670.040706795711
  N      -2.850268     -0.024268      5.405147
  Mo     -3.451768      1.807514      4.709128
  N      -4.890850      2.012586      6.302866
  C      -4.404024      2.814336      7.416256
  C      -2.986501      2.372872      7.748687
  N      -2.153483      2.231504      6.503286
  C      -1.200964      1.077895      6.653675
  C      -1.955219     -0.242105      6.504765
  C      -1.385946      3.484702      6.180095
  C      -2.304553      4.568248      5.631312
  N      -3.255500      3.906861      4.756388
  H      -1.248774     -1.063417      6.314538
  H      -2.520598     -0.495214      7.416403
  H      -0.467281      1.166681      5.843499
  H      -0.677983      1.152096      7.619681
  H      -2.826950      5.116373      6.433309
  H      -1.711069      5.317104      5.080976
  H      -0.842263      3.821383      7.077278
  H      -0.657654      3.201605      5.408985
  H      -5.038919      2.697922      8.311454
  H      -4.423532      3.881990      7.144371
  H      -3.031432      1.383788      8.221442
  H      -2.483727      3.064633      8.442794
  C      -5.728658      4.694621     -0.664404
  C      -5.116403      3.766782      0.357544
  O      -3.958041      4.006651      0.826433
  C      -5.893202      2.541088      0.776356
  C      -7.184058      2.269804      0.320525
  C      -7.833695      1.103683      0.705889
  C      -7.193999      0.203339      1.545856
  F      -7.862902     -0.907569      1.897403
  C      -5.914839      0.444850      2.053348
  C      -5.239164     -0.540013      2.941677
  O      -5.460401     -1.754001      2.888370
  N      -4.309321      0.010222      3.825496
  C      -3.586933     -0.794308      4.635061
  C      -5.286635      1.624899      1.642620
  C      -6.764745     10.455034     -1.375588
  C      -6.742848      9.138105     -0.638200
  O      -7.418179      8.200677     -1.022987
  C      -5.871443      9.009652      0.558120
  C      -4.967890     10.006809      0.937429
  C      -4.156872      9.822856      2.044487
  C      -4.240582      8.638147      2.768333
  F      -3.441089      8.528872      3.841896
  C      -5.130450      7.616709      2.431332
  C      -5.280205      6.292884      3.127466
  O      -6.331431      5.657659      2.989201
  N      -4.181453      5.874095      3.853231
  C      -4.136577      4.564557      4.011783
  C      -5.945000      7.845506      1.323604
  C     -12.930754     -1.440290      2.169916
  C     -11.839152     -1.537307      3.201109
  O     -11.691816     -2.580244      3.852811
  C     -10.945808     -0.345041      3.390659
  C     -11.079058      0.846693      2.659082
  C     -10.205239      1.922718      2.846206
  C      -9.189985      1.797961      3.759311
  F      -8.369186      2.865661      3.897161
  C      -9.030928      0.637176      4.523829
  C      -7.989456      0.477733      5.574059
  O      -8.239210     -0.240520      6.556446
  N      -6.804865      1.121608      5.329902
  C      -6.147482      1.577729      6.370407
  C      -9.936288     -0.419443      4.323420
  H      -6.674947      5.129020     -0.296903
  H      -5.020773      5.511542     -0.878807
  H      -5.960414      4.142395     -1.591655
  H      -7.690276      2.970906     -0.342825
  H      -8.841300      0.879103      0.380336
  H      -3.631153     -1.886396      4.643405
  H      -4.272076      1.842980      1.970922
  H      -7.020919     11.283691     -0.705487
  H      -5.772289     10.672844     -1.797943
  H      -7.496904     10.398769     -2.181997
  H      -4.887277     10.930933      0.369188
  H      -3.451654     10.584577      2.364703
  H      -4.844988      3.897848      3.486993
  H      -6.660639      7.074598      1.056110
  H     -13.524948     -2.361065      2.189311
  H     -12.479566     -1.301613      1.173652
  H     -13.598579     -0.574540      2.355862
  H     -11.868801      0.943925      1.937220
  H     -10.286441      2.877037      2.282404
  H      -6.662290      1.674930      7.344831
  H      -9.835273     -1.352715      4.922508
  N      -2.162260      1.942514      3.212989
  H      -1.833691      1.167953      2.631051
  H      -1.827708      2.824433      2.827727
89
Coordinates from ORCA-job orca E -6670.041400674508
  N      -2.790902     -0.024084      5.405592
  Mo     -3.408973      1.807930      4.717098
  N      -4.867211      1.981645      6.299824
  C      -4.397453      2.778788      7.421366
  C      -2.976224      2.354134      7.763127
  N      -2.131130      2.233732      6.526751
  C      -1.163387      1.090009      6.676364
  C      -1.902873     -0.241859      6.511285
  C      -1.376589      3.499922      6.221594
  C      -2.306532      4.576999      5.673751
  N      -3.241980      3.909833      4.784123
  H      -1.182006     -1.056832      6.321252
  H      -2.476506     -0.509360      7.416645
  H      -0.422120      1.194151      5.873851
  H      -0.649146      1.162236      7.646362
  H      -2.844007      5.112466      6.474200
  H      -1.716028      5.337679      5.135772
  H      -0.845331      3.836732      7.125785
  H      -0.637835      3.233944      5.456381
  H      -5.037932      2.645989      8.308732
  H      -4.429459      3.848010      7.158092
  H      -3.012568      1.361163      8.229216
  H      -2.488956      3.047204      8.465714
  C      -5.695946      4.705339     -0.668479
  C      -5.094346      3.774104      0.357738
  O      -4.000453      4.001954      0.872352
  C      -5.851768      2.549050      0.734441
  C      -7.153399      2.265977      0.250729
  C      -7.802477      1.088545      0.620713
  C      -7.151011      0.192447      1.467883
  F      -7.820169     -0.930984      1.806028
  C      -5.857107      0.449196      1.998760
  C      -5.167734     -0.533266      2.898163
  O      -5.378278     -1.757761      2.831151
  N      -4.240941      0.015565      3.807338
  C      -3.513830     -0.792045      4.620674
  C      -5.235082      1.639650      1.602712
  C      -6.833772     10.371314     -1.385463
  C      -6.789408      9.057910     -0.633006
  O      -7.456722      8.102836     -1.003570
  C      -5.908462      8.956495      0.564478
  C      -5.013819      9.974621      0.933709
  C      -4.197492      9.812958      2.043646
  C      -4.265260      8.629407      2.781919
  F      -3.459477      8.541350      3.859605
  C      -5.145325      7.587704      2.454236
  C      -5.278673      6.266164      3.160625
  O      -6.303160      5.620118      3.023515
  N      -4.187252      5.866499      3.886173
  C      -4.123295      4.558559      4.037544
  C      -5.965696      7.794207      1.343651
  C     -13.030315     -1.323103      2.174992
  C     -11.938939     -1.422625      3.225742
  O     -11.811810     -2.441383      3.909492
  C     -11.012831     -0.274098      3.396641
  C     -11.137793      0.901964      2.618915
  C     -10.235938      1.926259      2.790714
  C      -9.200351      1.780847      3.731913
  F      -8.348096      2.807270      3.856456
  C      -9.045967      0.633122      4.542177
  C      -7.986353      0.463186      5.617246
  O      -8.233710     -0.238440      6.651774
  N      -6.790472      1.081924      5.336474
  C      -6.121002      1.542831      6.366003
  C      -9.979373     -0.373184      4.357302
  H      -6.663191      5.105625     -0.325960
  H      -5.012502      5.529893     -0.843700
  H      -5.885164      4.179993     -1.609260
  H      -7.669211      2.964468     -0.411099
  H      -8.823333      0.856637      0.282113
  H      -3.551982     -1.884945      4.615975
  H      -4.216541      1.868992      1.946934
  H      -7.097719     11.205317     -0.714813
  H      -5.847905     10.602728     -1.815851
  H      -7.569650     10.295210     -2.192004
  H      -4.946344     10.897888      0.354935
  H      -3.499944     10.590984      2.357004
  H      -4.817572      3.888542      3.501132
  H      -6.675095      7.007766      1.083463
  H     -13.642355     -2.219728      2.209861
  H     -12.598327     -1.228781      1.178509
  H     -13.656146     -0.445551      2.330735
  H     -11.940881      1.013487      1.877224
  H     -10.298059      2.817929      2.212809
  H      -6.631406      1.641633      7.342799
  H      -9.896825     -1.254455      4.974437
  N      -2.104593      1.973934      3.229283
  H      -1.761303      1.208701      2.640426
  H      -1.776169      2.865622      2.855597
89
Coordinates from ORCA-job orca E -6670.038442728193
  N      -2.807036     -0.040775      5.411686
  Mo     -3.425672      1.785479      4.704035
  N      -4.864210      1.988092      6.303070
  C      -4.379475      2.800663      7.412352
  C      -2.958760      2.375775      7.742680
  N      -2.129344      2.234196      6.498079
  C      -1.162632      1.089515      6.653241
  C      -1.903929     -0.242575      6.513865
  C      -1.376632      3.494433      6.163709
  C      -2.310254      4.565013      5.611118
  N      -3.258111      3.887706      4.741304
  H      -1.188401     -1.059768      6.327408
  H      -2.466433     -0.494032      7.429505
  H      -0.431438      1.178650      5.839535
  H      -0.637774      1.173661      7.620448
  H      -2.836028      5.112313      6.411481
  H      -1.725646      5.317182      5.054936
  H      -0.833172      3.845101      7.057684
  H      -0.647983      3.214376      5.392074
  H      -5.009795      2.682829      8.310293
  H      -4.409922      3.867284      7.134021
  H      -2.993498      1.390052      8.224454
  H      -2.461366      3.079013      8.430474
  C      -5.697847      4.688062     -0.543778
  C      -5.115693      3.742560      0.469100
  O      -4.066500      3.947025      0.961117
  C      -5.869308      2.518456      0.838060
  C      -7.156197      2.244411      0.351606
  C      -7.800279      1.063949      0.711421
  C      -7.159637      0.151888      1.550266
  F      -7.817492     -0.969288      1.869722
  C      -5.881028      0.397397      2.082657
  C      -5.194291     -0.585151      2.965061
  O      -5.373746     -1.788864      2.925102
  N      -4.272490     -0.028390      3.834284
  C      -3.542235     -0.826583      4.644414
  C      -5.261912      1.592192      1.700388
  C      -6.850353     10.463856     -1.400344
  C      -6.812815      9.147683     -0.646977
  O      -7.518643      8.188250     -1.012174
  C      -5.901975      9.028172      0.543144
  C      -4.973083     10.028199      0.908662
  C      -4.135543      9.842709      2.011695
  C      -4.212080      8.657855      2.747188
  F      -3.385645      8.553285      3.814164
  C      -5.128456      7.632314      2.420580
  C      -5.296207      6.300505      3.110389
  O      -6.388505      5.691879      2.966682
  N      -4.192516      5.848645      3.836645
  C      -4.145308      4.538070      4.000100
  C      -5.966457      7.866182      1.319381
  C     -12.991122     -1.376725      2.084429
  C     -11.913865     -1.476739      3.141829
  O     -11.792105     -2.476103      3.799062
  C     -10.999041     -0.303937      3.349374
  C     -11.095768      0.872749      2.606201
  C     -10.203094      1.931844      2.814778
  C      -9.190818      1.793552      3.765589
  F      -8.349965      2.851466      3.927169
  C      -9.060303      0.638380      4.544452
  C      -8.011126      0.467983      5.619314
  O      -8.259404     -0.237580      6.618598
  N      -6.810551      1.087203      5.363044
  C      -6.126207      1.551448      6.385821
  C      -9.991221     -0.391026      4.322104
  H      -6.657747      5.094234     -0.192213
  H      -4.997464      5.515425     -0.717685
  H      -5.896576      4.164790     -1.497872
  H      -7.662301      2.952215     -0.304501
  H      -8.807442      0.838852      0.370331
  H      -3.587943     -1.930739      4.647738
  H      -4.257333      1.814259      2.048696
  H      -7.088412     11.297496     -0.722326
  H      -5.867561     10.681447     -1.847909
  H      -7.607793     10.407092     -2.195880
  H      -4.898435     10.951792      0.333252
  H      -3.415998     10.604680      2.319395
  H      -4.850588      3.871672      3.479153
  H      -6.698361      7.098841      1.066120
  H     -13.596867     -2.310758      2.096269
  H     -12.520937     -1.241497      1.077343
  H     -13.649156     -0.498415      2.263088
  H     -11.878707      0.982592      1.856694
  H     -10.262811      2.871164      2.253405
  H      -6.628581      1.662663      7.365877
  H      -9.922111     -1.289028      4.912151
  N      -2.142982      1.923444      3.197381
  H      -1.811443      1.150056      2.614611
  H      -1.814778      2.810558      2.805643
89
Coordinates from ORCA-job orca E -6670.039380523162
  N      -2.815442     -0.031475      5.410176
  Mo     -3.440494      1.790727      4.706255
  N      -4.881326      1.981766      6.302348
  C      -4.402543      2.793208      7.413515
  C      -2.977652      2.374686      7.742884
  N      -2.145059      2.240930      6.496335
  C      -1.174808      1.100774      6.647008
  C      -1.910191     -0.232002      6.507910
  C      -1.399079      3.505413      6.165179
  C      -2.337569      4.572556      5.617742
  N      -3.284098      3.896568      4.746423
  H      -1.191722     -1.044670      6.319080
  H      -2.469612     -0.489151      7.424568
  H      -0.445386      1.197260      5.832215
  H      -0.647200      1.185001      7.610691
  H      -2.864529      5.114812      6.421301
  H      -1.757329      5.330648      5.064061
  H      -0.856696      3.854985      7.058569
  H      -0.668477      3.231870      5.391502
  H      -5.033802      2.668366      8.310559
  H      -4.439719      3.860333      7.139774
  H      -3.006285      1.386663      8.220903
  H      -2.484500      3.078429      8.432893
  C      -5.730950      4.692952     -0.582334
  C      -5.103756      3.748969      0.413457
  O      -3.955985      3.986686      0.873170
  C      -5.868212      2.516155      0.819111
  C      -7.157397      2.244852      0.370192
  C      -7.804890      1.075334      0.750023
  C      -7.162901      0.170474      1.580353
  F      -7.830984     -0.939687      1.929040
  C      -5.884583      0.410445      2.079700
  C      -5.202253     -0.569360      2.958843
  O      -5.403158     -1.769141      2.912198
  N      -4.278828     -0.016305      3.834107
  C      -3.547373     -0.812628      4.644015
  C      -5.256166      1.593461      1.673656
  C      -6.778003     10.466990     -1.394754
  C      -6.785982      9.156380     -0.636808
  O      -7.513529      8.219502     -0.993901
  C      -5.887251      9.022923      0.547291
  C      -4.941797     10.005324      0.900265
  C      -4.112691      9.814065      2.000267
  C      -4.217708      8.638235      2.742023
  F      -3.397395      8.524214      3.804976
  C      -5.148227      7.629793      2.428315
  C      -5.326755      6.309928      3.135249
  O      -6.417604      5.693996      3.002743
  N      -4.219291      5.864933      3.857199
  C      -4.171148      4.554295      4.007311
  C      -5.979115      7.867811      1.328981
  C     -12.971507     -1.372789      2.117629
  C     -11.873163     -1.500039      3.157481
  O     -11.722655     -2.549544      3.802464
  C     -10.970742     -0.331686      3.364099
  C     -11.110841      0.870769      2.638564
  C     -10.225662      1.924813      2.844695
  C      -9.195484      1.776330      3.765742
  F      -8.363985      2.822963      3.923321
  C      -9.032297      0.611363      4.520366
  C      -7.983439      0.439279      5.569195
  O      -8.218555     -0.246393      6.508297
  N      -6.801143      1.077850      5.332259
  C      -6.139560      1.537217      6.372774
  C      -9.945486     -0.431784      4.306151
  H      -6.671926      5.111368     -0.197430
  H      -5.031117      5.517699     -0.785622
  H      -5.967468      4.162207     -1.519716
  H      -7.670282      2.949340     -0.281627
  H      -8.814421      0.851838      0.431129
  H      -3.581142     -1.909008      4.649331
  H      -4.241205      1.811107      1.996564
  H      -6.990709     11.316215     -0.726748
  H      -5.785897     10.649405     -1.846153
  H      -7.532097     10.420958     -2.184772
  H      -4.844874     10.921935      0.318818
  H      -3.377683     10.563618      2.299280
  H      -4.877999      3.892163      3.478426
  H      -6.723753      7.109999      1.081629
  H     -13.569522     -2.272350      2.123745
  H     -12.542751     -1.233217      1.123287
  H     -13.618064     -0.508143      2.310664
  H     -11.911370      0.989541      1.908056
  H     -10.309669      2.881253      2.286000
  H      -6.653413      1.630176      7.348589
  H      -9.838013     -1.371979      4.899060
  N      -2.160817      1.944427      3.202343
  H      -1.825449      1.176385      2.615217
  H      -1.839056      2.833225      2.816847
89
Coordinates from ORCA-job orca E -6670.041066982018
  N      -2.801164     -0.024147      5.401353
  Mo     -3.409285      1.805294      4.701125
  N      -4.878375      1.983686      6.274749
  C      -4.416312      2.785086      7.396628
  C      -2.997264      2.363832      7.748167
  N      -2.146604      2.237969      6.517222
  C      -1.180786      1.095938      6.675138
  C      -1.918695     -0.235417      6.512024
  C      -1.394262      3.502487      6.208949
  C      -2.322948      4.575824      5.654040
  N      -3.255414      3.908846      4.760772
  H      -1.198272     -1.050276      6.330601
  H      -2.495966     -0.497022      7.414846
  H      -0.436578      1.196527      5.875948
  H      -0.671514      1.171490      7.647266
  H      -2.863190      5.112981      6.450973
  H      -1.731232      5.335072      5.117191
  H      -0.866863      3.844579      7.113248
  H      -0.652423      3.234394      5.447612
  H      -5.061540      2.653683      8.280638
  H      -4.449489      3.853046      7.129942
  H      -3.034546      1.374147      8.219651
  H      -2.514544      3.061140      8.449257
  C      -5.719133      4.709408     -0.662651
  C      -5.096681      3.772736      0.356981
  O      -3.951318      4.014297      0.867112
  C      -5.852427      2.538590      0.737220
  C      -7.146740      2.255989      0.255822
  C      -7.787333      1.079650      0.618906
  C      -7.133967      0.182514      1.459880
  F      -7.790015     -0.941666      1.789166
  C      -5.852052      0.437187      1.991925
  C      -5.166753     -0.545232      2.889718
  O      -5.367309     -1.764212      2.817296
  N      -4.241278      0.006112      3.798204
  C      -3.520240     -0.796553      4.617341
  C      -5.236940      1.626948      1.602300
  C      -6.762238     10.444044     -1.373258
  C      -6.729126      9.124069     -0.641327
  O      -7.388149      8.186524     -1.032085
  C      -5.866362      8.999468      0.561980
  C      -4.977419     10.004136      0.953904
  C      -4.176297      9.823265      2.067548
  C      -4.255378      8.633349      2.786609
  F      -3.465497      8.525576      3.869573
  C      -5.130820      7.604963      2.437778
  C      -5.274246      6.278871      3.130573
  O      -6.302117      5.638439      2.986223
  N      -4.187944      5.873038      3.861286
  C      -4.130346      4.565034      4.011650
  C      -5.935878      7.829393      1.322647
  C     -13.034016     -1.419131      2.239774
  C     -11.941496     -1.493122      3.278063
  O     -11.811387     -2.509859      3.964026
  C     -11.022592     -0.320441      3.433947
  C     -11.150878      0.842604      2.655651
  C     -10.261223      1.899209      2.806827
  C      -9.232206      1.787575      3.729387
  F      -8.396662      2.849331      3.836026
  C      -9.066884      0.637593      4.542837
  C      -7.999375      0.478858      5.600651
  O      -8.234973     -0.221852      6.629421
  N      -6.805843      1.089493      5.309871
  C      -6.133359      1.550066      6.337902
  C      -9.994052     -0.388421      4.375218
  H      -6.680117      5.103617     -0.302788
  H      -5.038146      5.539214     -0.845587
  H      -5.923381      4.190723     -1.606421
  H      -7.664055      2.956043     -0.402973
  H      -8.804582      0.849611      0.281508
  H      -3.560167     -1.889339      4.616640
  H      -4.224500      1.855007      1.948738
  H      -7.033161     11.265726     -0.698305
  H      -5.771915     10.676822     -1.783227
  H      -7.485428     10.383419     -2.189635
  H      -4.901573     10.932889      0.389877
  H      -3.482218     10.591439      2.398721
  H      -4.826876      3.902088      3.468543
  H      -6.642735      7.051895      1.044550
  H     -13.638328     -2.354556      2.282895
  H     -12.585206     -1.309729      1.225473
  H     -13.684079     -0.537827      2.410417
  H     -11.950404      0.928937      1.926258
  H     -10.333055      2.797784      2.218902
  H      -6.643166      1.651201      7.314140
  H      -9.907368     -1.260816      4.994532
  N      -2.105251      1.969097      3.218627
  H      -1.762738      1.204882      2.629194
  H      -1.776004      2.859677      2.847190
89
Coordinates from ORCA-job orca E -6670.041793608480
  N      -2.776470     -0.037397      5.426597
  Mo     -3.405025      1.783776      4.711602
  N      -4.856378      1.968545      6.298917
  C      -4.388857      2.784976      7.412204
  C      -2.963371      2.377807      7.751074
  N      -2.124657      2.246228      6.510675
  C      -1.146737      1.111379      6.669960
  C      -1.875183     -0.229475      6.530381
  C      -1.385779      3.515991      6.177677
  C      -2.330696      4.576448      5.623209
  N      -3.270668      3.893428      4.747572
  H      -1.149284     -1.039692      6.347684
  H      -2.438820     -0.486633      7.444528
  H      -0.413091      1.208257      5.859116
  H      -0.625364      1.200983      7.637788
  H      -2.864832      5.116712      6.423042
  H      -1.752209      5.337179      5.071174
  H      -0.849238      3.873150      7.072845
  H      -0.650815      3.245139      5.408887
  H      -5.023802      2.656443      8.305441
  H      -4.432268      3.851714      7.136307
  H      -2.988616      1.391371      8.232975
  H      -2.478502      3.087113      8.441254
  C      -5.773040      4.665022     -0.583620
  C      -5.150085      3.727781      0.409072
  O      -4.064235      3.952089      0.865359
  C      -5.893206      2.493750      0.812749
  C      -7.191281      2.202420      0.358433
  C      -7.823659      1.015145      0.742223
  C      -7.162034      0.117065      1.575412
  F      -7.811643     -1.013105      1.922687
  C      -5.870650      0.381649      2.079677
  C      -5.165221     -0.594625      2.962698
  O      -5.355743     -1.818443      2.914359
  N      -4.237939     -0.030034      3.841027
  C      -3.503238     -0.826498      4.657572
  C      -5.262850      1.580443      1.670632
  C      -6.836660     10.428009     -1.390675
  C      -6.807219      9.118195     -0.632280
  O      -7.507480      8.170639     -0.992479
  C      -5.905882      9.002763      0.558633
  C      -4.986054     10.004227      0.922422
  C      -4.155584      9.826752      2.026426
  C      -4.231904      8.646124      2.764317
  F      -3.411659      8.546742      3.834050
  C      -5.138149      7.620115      2.441061
  C      -5.294034      6.296706      3.138934
  O      -6.355835      5.680054      3.001804
  N      -4.199353      5.860845      3.860385
  C      -4.154481      4.549304      4.007246
  C      -5.970569      7.843985      1.337456
  C     -12.993939     -1.258272      2.063938
  C     -11.903024     -1.405764      3.119792
  O     -11.774448     -2.445024      3.773748
  C     -10.980178     -0.264417      3.332175
  C     -11.091949      0.921137      2.596503
  C     -10.194927      1.948567      2.807546
  C      -9.172250      1.783992      3.749714
  F      -8.328746      2.810887      3.912535
  C      -9.031553      0.631953      4.516118
  C      -7.978039      0.441332      5.584122
  O      -8.230940     -0.295513      6.600674
  N      -6.778578      1.063247      5.333376
  C      -6.112956      1.524379      6.365477
  C      -9.960215     -0.379275      4.293588
  H      -6.722116      5.070398     -0.195678
  H      -5.082688      5.499877     -0.789092
  H      -6.003897      4.129323     -1.522900
  H      -7.714011      2.901658     -0.293467
  H      -8.835973      0.777101      0.424254
  H      -3.538010     -1.928193      4.662733
  H      -4.246782      1.816773      1.993724
  H      -7.074292     11.265634     -0.717153
  H      -5.851126     10.640125     -1.836234
  H      -7.590070     10.366607     -2.187933
  H      -4.911803     10.925223      0.344394
  H      -3.440792     10.591267      2.334179
  H      -4.856743      3.889964      3.472892
  H      -6.695745      7.072339      1.082827
  H     -13.609294     -2.131094      2.065223
  H     -12.568025     -1.140814      1.082175
  H     -13.609028     -0.389898      2.234900
  H     -11.887273      1.055388      1.851776
  H     -10.266222      2.899558      2.246827
  H      -6.626942      1.625416      7.340730
  H      -9.871150     -1.309173      4.885868
  N      -2.122066      1.941439      3.211111
  H      -1.782840      1.174559      2.622945
  H      -1.801689      2.833539      2.826638
89
Coordinates from ORCA-job orca E -6670.042498554497
  N      -2.794936     -0.031891      5.410151
  Mo     -3.420577      1.787217      4.701267
  N      -4.875331      1.970203      6.287300
  C      -4.408382      2.782279      7.401274
  C      -2.983380      2.373709      7.739444
  N      -2.143387      2.244049      6.499473
  C      -1.166994      1.110539      6.654063
  C      -1.893651     -0.225693      6.511811
  C      -1.406552      3.511872      6.170675
  C      -2.350291      4.571906      5.620695
  N      -3.290123      3.893625      4.742877
  H      -1.170762     -1.035741      6.327881
  H      -2.456349     -0.482665      7.426210
  H      -0.434685      1.210257      5.842562
  H      -0.645109      1.197592      7.618705
  H      -2.883700      5.109485      6.422412
  H      -1.772303      5.333893      5.071492
  H      -0.870674      3.866083      7.065188
  H      -0.671001      3.243612      5.400846
  H      -5.044224      2.651832      8.293392
  H      -4.451772      3.848475      7.128792
  H      -3.007975      1.387336      8.219357
  H      -2.499600      3.081706      8.430480
  C      -5.765128      4.690691     -0.531626
  C      -5.134833      3.731823      0.445195
  O      -4.036334      3.941989      0.919206
  C      -5.876649      2.505286      0.818084
  C      -7.173477      2.226460      0.356779
  C      -7.806149      1.048680      0.721716
  C      -7.146742      0.145329      1.549490
  F      -7.804352     -0.974406      1.885352
  C      -5.860935      0.396356      2.060378
  C      -5.166531     -0.579476      2.943274
  O      -5.352899     -1.785081      2.891676
  N      -4.248211     -0.023636      3.824906
  C      -3.518960     -0.816753      4.641259
  C      -5.246608      1.586854      1.666400
  C      -6.760260     10.481680     -1.408490
  C      -6.776825      9.168330     -0.639332
  O      -7.520627      8.223029     -0.984303
  C      -5.871669      9.037921      0.544225
  C      -4.916520     10.023766      0.890804
  C      -4.085449      9.833501      1.992523
  C      -4.195393      8.655421      2.742461
  F      -3.370691      8.542975      3.806444
  C      -5.134710      7.642963      2.433009
  C      -5.318661      6.319959      3.140942
  O      -6.408205      5.710894      3.008931
  N      -4.218299      5.868336      3.862224
  C      -4.173319      4.556350      4.004296
  C      -5.968088      7.881194      1.333417
  C     -12.993632     -1.401526      2.132038
  C     -11.898977     -1.505139      3.162776
  O     -11.754761     -2.516294      3.804536
  C     -10.996191     -0.324332      3.361825
  C     -11.128842      0.887423      2.629487
  C     -10.237248      1.937730      2.836637
  C      -9.205673      1.783625      3.764334
  F      -8.363170      2.823004      3.929710
  C      -9.048493      0.612370      4.521789
  C      -7.993593      0.438615      5.567242
  O      -8.233638     -0.251403      6.527979
  N      -6.802451      1.069975      5.318914
  C      -6.133630      1.529140      6.354731
  C      -9.968721     -0.427286      4.308853
  H      -6.716203      5.093055     -0.146823
  H      -5.077624      5.513386     -0.703954
  H      -5.988922      4.188799     -1.483833
  H      -7.701001      2.929537     -0.286950
  H      -8.822006      0.818913      0.398573
  H      -3.548534     -1.913166      4.644868
  H      -4.231179      1.813490      1.995839
  H      -6.965044     11.340731     -0.741030
  H      -5.768007     10.656816     -1.866498
  H      -7.517684     10.436652     -2.195997
  H      -4.816077     10.941273      0.303423
  H      -3.344801     10.584703      2.286927
  H      -4.878146      3.902726      3.466369
  H      -6.718973      7.121700      1.090520
  H     -13.584545     -2.340466      2.147826
  H     -12.540080     -1.245911      1.117904
  H     -13.669220     -0.527450      2.339215
  H     -11.923578      1.001647      1.898106
  H     -10.304476      2.861741      2.289854
  H      -6.645206      1.623441      7.331431
  H      -9.870887     -1.356329      4.895944
  N      -2.139482      1.954521      3.200291
  H      -1.800625      1.191954      2.607278
  H      -1.821069      2.847024      2.820816
89
Coordinates from ORCA-job orca E -6670.042623937812
  N      -2.789165     -0.032419      5.410436
  Mo     -3.417210      1.784298      4.687687
  N      -4.873221      1.968717      6.273168
  C      -4.405768      2.792810      7.383005
  C      -2.977425      2.393482      7.724174
  N      -2.139184      2.258546      6.484382
  C      -1.159260      1.126847      6.647471
  C      -1.885596     -0.217182      6.515101
  C      -1.405630      3.530298      6.145356
  C      -2.356065      4.585640      5.588074
  N      -3.295929      3.897709      4.714790
  H      -1.157210     -1.025332      6.337463
  H      -2.447565     -0.472698      7.430135
  H      -0.427175      1.223651      5.835787
  H      -0.634683      1.221501      7.614987
  H      -2.890366      5.127329      6.386473
  H      -1.781471      5.347039      5.033081
  H      -0.867768      3.893528      7.038463
  H      -0.670715      3.260205      5.376052
  H      -5.038934      2.664239      8.277528
  H      -4.455774      3.859220      7.103007
  H      -2.997392      1.409651      8.212163
  H      -2.494515      3.108809      8.409977
  C      -5.742184      4.671121     -0.576384
  C      -5.113634      3.718045      0.420681
  O      -3.965451      3.950127      0.890680
  C      -5.872969      2.478796      0.822019
  C      -7.161572      2.198677      0.363533
  C      -7.796499      1.021307      0.738336
  C      -7.140734      0.118447      1.569849
  F      -7.787725     -1.002762      1.907607
  C      -5.863932      0.369102      2.079108
  C      -5.168369     -0.606599      2.961204
  O      -5.345560     -1.808369      2.910785
  N      -4.246316     -0.041924      3.831721
  C      -3.513986     -0.822033      4.647036
  C      -5.253945      1.559295      1.680224
  C      -6.710894     10.536719     -1.383350
  C      -6.698267      9.215167     -0.664192
  O      -7.365002      8.290441     -1.076484
  C      -5.847914      9.062204      0.548137
  C      -4.949469     10.043012      0.960848
  C      -4.157751      9.834118      2.078948
  C      -4.256568      8.642466      2.782450
  F      -3.477529      8.510402      3.868034
  C      -5.146547      7.637252      2.414589
  C      -5.322637      6.305666      3.090803
  O      -6.392753      5.688081      2.928085
  N      -4.228809      5.862486      3.820970
  C      -4.179766      4.552620      3.972279
  C      -5.938229      7.890686      1.294582
  C     -13.026458     -1.395813      2.149298
  C     -11.933577     -1.501490      3.192871
  O     -11.794372     -2.549220      3.849941
  C     -11.015510     -0.337803      3.391526
  C     -11.142195      0.842211      2.652705
  C     -10.256715      1.911216      2.841338
  C      -9.228770      1.779863      3.765073
  F      -8.402131      2.855549      3.909443
  C      -9.060790      0.601502      4.541622
  C      -7.995963      0.421829      5.595995
  O      -8.221348     -0.284373      6.572167
  N      -6.806993      1.054245      5.321336
  C      -6.131454      1.523764      6.347510
  C      -9.988360     -0.426579      4.335158
  H      -6.687014      5.076103     -0.186255
  H      -5.048134      5.503066     -0.773635
  H      -5.976829      4.155715     -1.521533
  H      -7.680103      2.902740     -0.289913
  H      -8.807065      0.793779      0.416298
  H      -3.545068     -1.910149      4.658776
  H      -4.244015      1.784473      2.011214
  H      -6.979460     11.347844     -0.709739
  H      -5.715360     10.758025     -1.775355
  H      -7.425520     10.498960     -2.208548
  H      -4.857066     10.972719      0.408864
  H      -3.457010     10.582670      2.423469
  H      -4.881466      3.892165      3.437557
  H      -6.650065      7.133486      1.002163
  H     -13.635004     -2.309560      2.158353
  H     -12.593490     -1.268741      1.152625
  H     -13.662221     -0.529536      2.333801
  H     -11.941601      0.949321      1.920182
  H     -10.336107      2.844517      2.275564
  H      -6.638120      1.623705      7.326330
  H      -9.905393     -1.296090      4.917476
  N      -2.140416      1.942526      3.185447
  H      -1.802962      1.177219      2.596528
  H      -1.823505      2.834506      2.800025
89
Coordinates from ORCA-job orca E -6670.042300701977
  N      -2.775307     -0.029054      5.420076
  Mo     -3.391154      1.795036      4.709827
  N      -4.870020      1.960514      6.276073
  C      -4.421783      2.764804      7.400272
  C      -2.999562      2.360004      7.755372
  N      -2.142581      2.240939      6.527410
  C      -1.166469      1.108666      6.688216
  C      -1.890910     -0.230072      6.529722
  C      -1.404710      3.512123      6.216191
  C      -2.344301      4.574696      5.662815
  N      -3.272659      3.903281      4.767347
  H      -1.162565     -1.039330      6.350178
  H      -2.466290     -0.493766      7.434672
  H      -0.422923      1.214053      5.888070
  H      -0.658582      1.190915      7.659227
  H      -2.889226      5.105000      6.461681
  H      -1.759922      5.341586      5.127907
  H      -0.881326      3.861325      7.119025
  H      -0.659546      3.250756      5.454993
  H      -5.069096      2.623858      8.281703
  H      -4.467022      3.832064      7.135824
  H      -3.027720      1.371009      8.228735
  H      -2.527364      3.064354      8.456473
  C      -5.783756      4.712373     -0.641974
  C      -5.126847      3.776100      0.342547
  O      -3.992598      4.025792      0.808295
  C      -5.866903      2.529339      0.740212
  C      -7.162415      2.230574      0.279254
  C      -7.793993      1.040314      0.654346
  C      -7.131497      0.149630      1.488377
  F      -7.779706     -0.985600      1.830470
  C      -5.845720      0.421908      2.002638
  C      -5.147912     -0.554302      2.896511
  O      -5.344217     -1.784432      2.823973
  N      -4.218085      0.003335      3.807660
  C      -3.493763     -0.808687      4.633405
  C      -5.238505      1.621976      1.598809
  C      -6.786139     10.409106     -1.381700
  C      -6.775720      9.102333     -0.615710
  O      -7.485840      8.164614     -0.963320
  C      -5.876382      8.989784      0.569281
  C      -4.948792      9.992036      0.921726
  C      -4.121396      9.821488      2.023959
  C      -4.209962      8.644451      2.770323
  F      -3.390249      8.547804      3.839966
  C      -5.120274      7.617854      2.457644
  C      -5.274554      6.301693      3.168511
  O      -6.311031      5.676587      3.041086
  N      -4.191460      5.882167      3.891529
  C      -4.144797      4.570078      4.023448
  C      -5.951388      7.832900      1.354898
  C     -13.029400     -1.346865      2.193137
  C     -11.928517     -1.453745      3.231642
  O     -11.792686     -2.479081      3.907559
  C     -11.010672     -0.292731      3.398437
  C     -11.140256      0.869085      2.635755
  C     -10.249494      1.907111      2.800834
  C      -9.217259      1.778835      3.722567
  F      -8.382090      2.822406      3.840175
  C      -9.054581      0.641717      4.516564
  C      -7.984424      0.466286      5.573186
  O      -8.223696     -0.248995      6.608090
  N      -6.787400      1.067601      5.296336
  C      -6.124014      1.524981      6.328999
  C      -9.978807     -0.377814      4.338443
  H      -6.731154      5.094735     -0.243361
  H      -5.114365      5.556266     -0.846154
  H      -6.015247      4.190454     -1.579587
  H      -7.687891      2.926762     -0.372083
  H      -8.809339      0.797595      0.331188
  H      -3.532948     -1.916283      4.627617
  H      -4.224534      1.863283      1.929170
  H      -7.011108     11.261131     -0.710369
  H      -5.796729     10.606706     -1.834671
  H      -7.540849     10.344192     -2.175844
  H      -4.866385     10.910545      0.336932
  H      -3.398570     10.588147      2.324820
  H      -4.843587      3.919970      3.468180
  H      -6.684917      7.057195      1.106000
  H     -13.636258     -2.258577      2.225816
  H     -12.596550     -1.233346      1.183382
  H     -13.666924     -0.467993      2.368728
  H     -11.944789      0.974591      1.904034
  H     -10.334076      2.836932      2.213080
  H      -6.640822      1.622455      7.302257
  H      -9.870595     -1.303031      4.959400
  N      -2.093773      1.977079      3.224568
  H      -1.749446      1.219795      2.624932
  H      -1.771576      2.873434      2.858801
89
Coordinates from ORCA-job orca E -6670.043681923297
  N      -2.784614     -0.037455      5.410584
  Mo     -3.409971      1.781605      4.697798
  N      -4.868980      1.958426      6.281503
  C      -4.401797      2.776651      7.396558
  C      -2.973788      2.375883      7.737160
  N      -2.135624      2.247105      6.496829
  C      -1.153869      1.114804      6.653378
  C      -1.879186     -0.228830      6.515282
  C      -1.404154      3.522397      6.163076
  C      -2.357767      4.580024      5.611902
  N      -3.298554      3.895947      4.733869
  H      -1.152279     -1.038423      6.333146
  H      -2.440333     -0.486744      7.430418
  H      -0.422628      1.215352      5.841194
  H      -0.628507      1.205258      7.620715
  H      -2.892324      5.116023      6.414101
  H      -1.784023      5.346281      5.060748
  H      -0.865732      3.882021      7.058578
  H      -0.668827      3.257638      5.392394
  H      -5.035555      2.643131      8.289309
  H      -4.451506      3.845426      7.122057
  H      -2.993381      1.388638      8.222241
  H      -2.490836      3.089562      8.426797
  C      -5.786551      4.693162     -0.479083
  C      -5.143489      3.733373      0.478295
  O      -4.045900      3.948876      0.939516
  C      -5.881019      2.496512      0.849184
  C      -7.173776      2.209531      0.388298
  C      -7.794744      1.026014      0.745578
  C      -7.128132      0.124278      1.568295
  F      -7.769772     -1.003933      1.896437
  C      -5.847452      0.382567      2.081645
  C      -5.148830     -0.592450      2.960951
  O      -5.320487     -1.796734      2.910287
  N      -4.237550     -0.031731      3.829670
  C      -3.509904     -0.820579      4.642542
  C      -5.245024      1.577751      1.693348
  C      -6.756296     10.498892     -1.424032
  C      -6.776174      9.205389     -0.645581
  O      -7.517604      8.300299     -0.980604
  C      -5.868240      9.052215      0.531792
  C      -4.908613     10.007109      0.870494
  C      -4.073709      9.799811      1.967476
  C      -4.188231      8.633996      2.720129
  F      -3.362518      8.502752      3.778893
  C      -5.133937      7.649989      2.419129
  C      -5.332372      6.333879      3.132759
  O      -6.444832      5.745245      3.004511
  N      -4.229152      5.868164      3.853700
  C      -4.182557      4.557688      3.996338
  C      -5.968411      7.905257      1.322906
  C     -13.003128     -1.388152      2.086459
  C     -11.902733     -1.504869      3.125195
  O     -11.742404     -2.545825      3.759440
  C     -11.005891     -0.326972      3.353915
  C     -11.145383      0.886114      2.643428
  C     -10.259684      1.946759      2.860923
  C      -9.227014      1.790899      3.784031
  F      -8.392822      2.847321      3.957450
  C      -9.059318      0.605310      4.532358
  C      -7.997650      0.422245      5.577754
  O      -8.231614     -0.277792      6.540803
  N      -6.805156      1.053839      5.319288
  C      -6.130843      1.515693      6.351202
  C      -9.977163     -0.433393      4.297791
  H      -6.739088      5.083072     -0.072929
  H      -5.101012      5.527334     -0.652383
  H      -6.022395      4.197225     -1.437958
  H      -7.705146      2.912362     -0.250847
  H      -8.805093      0.790365      0.422006
  H      -3.541598     -1.909166      4.648150
  H      -4.232376      1.809783      2.025146
  H      -6.935739     11.345353     -0.767945
  H      -5.780307     10.654929     -1.886702
  H      -7.516413     10.470584     -2.207288
  H      -4.804563     10.916629      0.281409
  H      -3.327669     10.529456      2.255332
  H      -4.885295      3.907229      3.457679
  H      -6.723215      7.167538      1.085334
  H     -13.589327     -2.309177      2.067088
  H     -12.574232     -1.215408      1.096904
  H     -13.663575     -0.538623      2.303165
  H     -11.942786      1.004773      1.911810
  H     -10.339482      2.880644      2.323015
  H      -6.640616      1.609351      7.328940
  H      -9.875730     -1.351327      4.843773
  N      -2.135660      1.955061      3.195214
  H      -1.799066      1.195792      2.599122
  H      -1.819971      2.851804      2.815951
89
Coordinates from ORCA-job orca E -6670.041843498194
  N      -2.773549     -0.035448      5.432964
  Mo     -3.387347      1.784617      4.704175
  N      -4.857219      1.964101      6.278227
  C      -4.404238      2.785559      7.396350
  C      -2.980229      2.386669      7.747254
  N      -2.131609      2.253472      6.512947
  C      -1.155327      1.121465      6.681036
  C      -1.877820     -0.219748      6.542158
  C      -1.399386      3.524494      6.178201
  C      -2.344713      4.580031      5.619070
  N      -3.281627      3.900494      4.737155
  H      -1.151901     -1.027118      6.366214
  H      -2.443689     -0.473951      7.454186
  H      -0.419206      1.216856      5.873651
  H      -0.640294      1.215414      7.652226
  H      -2.881616      5.116940      6.418926
  H      -1.767502      5.343070      5.070646
  H      -0.867851      3.885755      7.074475
  H      -0.661236      3.254410      5.411389
  H      -5.045235      2.651531      8.285511
  H      -4.453951      3.852327      7.121152
  H      -3.003730      1.402461      8.232422
  H      -2.504392      3.101169      8.438963
  C      -5.853830      4.709799     -0.540084
  C      -5.184611      3.748587      0.419723
  O      -4.047144      3.984584      0.847145
  C      -5.907367      2.484502      0.828174
  C      -7.184677      2.173064      0.380107
  C      -7.796552      0.970813      0.758147
  C      -7.128545      0.077585      1.585785
  F      -7.756120     -1.064766      1.929343
  C      -5.856180      0.359063      2.085884
  C      -5.143048     -0.608818      2.963731
  O      -5.313580     -1.819220      2.913954
  N      -4.222788     -0.038600      3.840891
  C      -3.500128     -0.829628      4.663999
  C      -5.268030      1.571471      1.680008
  C      -6.781151     10.456311     -1.382399
  C      -6.822899      9.156823     -0.597165
  O      -7.634519      8.229616     -0.894776
  C      -5.879551      9.024446      0.559019
  C      -4.904644      9.997193      0.880063
  C      -4.053274      9.811421      1.963909
  C      -4.160864      8.648197      2.718903
  F      -3.319038      8.538568      3.767004
  C      -5.114627      7.648597      2.433363
  C      -5.296153      6.339927      3.148150
  O      -6.381389      5.738393      3.026157
  N      -4.195719      5.887740      3.864350
  C      -4.159175      4.572477      3.998064
  C      -5.968900      7.881521      1.350867
  C     -13.007345     -1.339083      2.070548
  C     -11.903472     -1.469071      3.107274
  O     -11.753684     -2.497360      3.743599
  C     -10.997753     -0.302460      3.332728
  C     -11.135473      0.914210      2.608996
  C     -10.245251      1.966095      2.824077
  C      -9.203784      1.791343      3.758937
  F      -8.368035      2.844208      3.929422
  C      -9.037129      0.602468      4.515368
  C      -7.973889      0.412845      5.559682
  O      -8.209998     -0.313850      6.537323
  N      -6.778840      1.048829      5.303414
  C      -6.116606      1.518338      6.335773
  C      -9.961451     -0.421422      4.283136
  H      -6.791744      5.077060     -0.116718
  H      -5.185444      5.568306     -0.751221
  H      -6.099836      4.209281     -1.479070
  H      -7.714368      2.870571     -0.266600
  H      -8.791130      0.715065      0.440540
  H      -3.539448     -1.932548      4.673127
  H      -4.265970      1.822529      2.004163
  H      -6.925791     11.345776     -0.715819
  H      -5.785365     10.584793     -1.887529
  H      -7.582213     10.416989     -2.137163
  H      -4.809527     10.904419      0.290307
  H      -3.300115     10.555184      2.241636
  H      -4.865047      3.927737      3.448739
  H      -6.728431      7.130302      1.123097
  H     -13.594088     -2.267900      2.056292
  H     -12.581506     -1.160396      1.058126
  H     -13.661846     -0.478246      2.299960
  H     -11.941180      1.049790      1.868845
  H     -10.332448      2.922885      2.274061
  H      -6.634150      1.615300      7.308540
  H      -9.868723     -1.314298      4.821612
  N      -2.114329      1.950488      3.208163
  H      -1.782535      1.190604      2.610315
  H      -1.794553      2.841786      2.831240
89
Coordinates from ORCA-job orca E -6670.043028801942
  N      -2.768394     -0.027310      5.427741
  Mo     -3.378355      1.792523      4.703452
  N      -4.863062      1.967406      6.261942
  C      -4.421461      2.781402      7.383428
  C      -2.999365      2.382003      7.745411
  N      -2.139698      2.254824      6.520561
  C      -1.162082      1.125338      6.689790
  C      -1.883058     -0.214784      6.539203
  C      -1.409124      3.525792      6.199393
  C      -2.354385      4.580685      5.640652
  N      -3.283195      3.905413      4.747617
  H      -1.154515     -1.022495      6.366207
  H      -2.456292     -0.471904      7.445172
  H      -0.418943      1.225500      5.889389
  H      -0.655209      1.215535      7.660924
  H      -2.899241      5.111722      6.438526
  H      -1.774639      5.347044      5.102791
  H      -0.886437      3.883650      7.099019
  H      -0.663601      3.261776      5.439223
  H      -5.071328      2.644141      8.264032
  H      -4.469179      3.846490      7.113037
  H      -3.025230      1.398212      8.225823
  H      -2.531319      3.092911      8.441805
  C      -5.868944      4.681841     -0.610020
  C      -5.193424      3.726541      0.358556
  O      -4.051551      3.964472      0.810406
  C      -5.915204      2.475885      0.759591
  C      -7.215256      2.167145      0.304878
  C      -7.826191      0.972435      0.685565
  C      -7.140385      0.087729      1.521075
  F      -7.772051     -1.050754      1.869489
  C      -5.850167      0.371051      2.028263
  C      -5.132040     -0.594030      2.923460
  O      -5.311995     -1.823575      2.861032
  N      -4.206840     -0.022766      3.821960
  C      -3.485053     -0.815626      4.653565
  C      -5.263169      1.574029      1.617743
  C      -6.726943     10.469329     -1.374674
  C      -6.737968      9.155596     -0.616885
  O      -7.463705      8.226977     -0.969465
  C      -5.851626      9.021848      0.571511
  C      -4.925054     10.014827      0.939925
  C      -4.113233      9.827921      2.044966
  C      -4.214524      8.644397      2.778574
  F      -3.410363      8.532419      3.852512
  C      -5.122684      7.626728      2.450785
  C      -5.277897      6.308490      3.151791
  O      -6.301642      5.682467      3.012411
  N      -4.201569      5.889382      3.880110
  C      -4.155687      4.577457      4.007237
  C      -5.938366      7.857196      1.343977
  C     -13.008231     -1.344286      2.168588
  C     -11.908330     -1.453292      3.196594
  O     -11.772121     -2.482543      3.855137
  C     -10.995952     -0.286660      3.376100
  C     -11.129336      0.881086      2.635291
  C     -10.239504      1.921535      2.814223
  C      -9.205747      1.785499      3.728634
  F      -8.367940      2.820743      3.867038
  C      -9.042148      0.645537      4.497788
  C      -7.973356      0.462733      5.546732
  O      -8.213854     -0.257529      6.564025
  N      -6.775595      1.072775      5.275235
  C      -6.116445      1.532349      6.310245
  C      -9.962685     -0.378594      4.309141
  H      -6.816510      5.058901     -0.196157
  H      -5.208860      5.528137     -0.809957
  H      -6.107482      4.174661     -1.555302
  H      -7.759646      2.860689     -0.346119
  H      -8.844002      0.718062      0.366044
  H      -3.520608     -1.915116      4.661630
  H      -4.248965      1.824689      1.943092
  H      -6.946719     11.323304     -0.703654
  H      -5.731638     10.653292     -1.817318
  H      -7.478219     10.421950     -2.170332
  H      -4.832977     10.937844      0.364685
  H      -3.392148     10.585948      2.358611
  H      -4.853662      3.934531      3.444874
  H      -6.664962      7.088963      1.078954
  H     -13.608450     -2.260749      2.186301
  H     -12.574578     -1.207254      1.163108
  H     -13.654126     -0.475913      2.363422
  H     -11.931706      0.988193      1.910627
  H     -10.321710      2.849042      2.247858
  H      -6.636535      1.632126      7.281082
  H      -9.849271     -1.319294      4.920499
  N      -2.091290      1.972929      3.215620
  H      -1.751594      1.216501      2.612587
  H      -1.772120      2.868730      2.848132
89
Coordinates from ORCA-job orca E -6670.043180045756
  N      -2.746901     -0.049287      5.436276
  Mo     -3.389387      1.759259      4.698238
  N      -4.860722      1.923472      6.268642
  C      -4.416658      2.758152      7.380027
  C      -2.984193      2.384611      7.733067
  N      -2.136715      2.259449      6.500113
  C      -1.138855      1.143476      6.674745
  C      -1.839891     -0.215855      6.545363
  C      -1.425977      3.543382      6.155184
  C      -2.394520      4.580666      5.592115
  N      -3.325209      3.882056      4.714150
  H      -1.092464     -1.010094      6.369016
  H      -2.397224     -0.482670      7.461447
  H      -0.405445      1.247943      5.864508
  H      -0.621022      1.249738      7.643967
  H      -2.937626      5.111308      6.390483
  H      -1.831889      5.353376      5.039848
  H      -0.895377      3.918835      7.048281
  H      -0.686895      3.282780      5.388679
  H      -5.053220      2.618482      8.269059
  H      -4.484263      3.823334      7.097707
  H      -2.990624      1.400880      8.225308
  H      -2.518066      3.111037      8.420227
  C      -5.778576      4.641525     -0.439210
  C      -5.129858      3.682382      0.502714
  O      -4.005216      3.881853      0.954759
  C      -5.880431      2.458781      0.873847
  C      -7.179364      2.174219      0.417555
  C      -7.808443      0.998921      0.779725
  C      -7.145858      0.103514      1.598850
  F      -7.791618     -1.017055      1.929617
  C      -5.854240      0.359284      2.102831
  C      -5.138632     -0.617530      2.972026
  O      -5.317579     -1.832123      2.915056
  N      -4.207699     -0.056352      3.849421
  C      -3.469841     -0.847823      4.672378
  C      -5.251116      1.546743      1.714042
  C      -6.805177     10.513799     -1.428017
  C      -6.804559      9.223371     -0.647253
  O      -7.521995      8.324307     -0.987555
  C      -5.882932      9.074132      0.526586
  C      -4.907474     10.037432      0.858627
  C      -4.048440      9.830018      1.946082
  C      -4.160764      8.656628      2.703217
  F      -3.312348      8.530608      3.756747
  C      -5.130573      7.665221      2.415483
  C      -5.339841      6.345600      3.136985
  O      -6.456132      5.766574      3.017537
  N      -4.242621      5.867283      3.856108
  C      -4.207471      4.549580      3.979660
  C      -5.980655      7.919302      1.322304
  C     -13.011293     -1.286431      2.053838
  C     -11.910749     -1.448391      3.090526
  O     -11.765698     -2.519635      3.702956
  C     -11.001003     -0.290472      3.336042
  C     -11.144687      0.936694      2.656853
  C     -10.257968      1.979407      2.880754
  C      -9.216709      1.790370      3.777947
  F      -8.385814      2.845342      3.951556
  C      -9.036910      0.577152      4.501752
  C      -7.955429      0.338693      5.540399
  O      -8.171014     -0.408215      6.506551
  N      -6.772436      0.980733      5.295886
  C      -6.115404      1.457748      6.330358
  C      -9.959602     -0.439402      4.261264
  H      -6.732317      5.037345     -0.026308
  H      -5.090993      5.468526     -0.609321
  H      -6.024164      4.134187     -1.406380
  H      -7.699746      2.873856     -0.220326
  H      -8.826736      0.761933      0.460780
  H      -3.499317     -1.945397      4.682849
  H      -4.233897      1.779246      2.037717
  H      -6.995828     11.354774     -0.768307
  H      -5.837426     10.684141     -1.888379
  H      -7.570045     10.474195     -2.213564
  H      -4.802498     10.952617      0.265158
  H      -3.283387     10.565439      2.225879
  H      -4.905422      3.911034      3.425210
  H      -6.751914      7.175722      1.091018
  H     -13.601817     -2.211611      2.019015
  H     -12.584426     -1.089802      1.053609
  H     -13.660858     -0.432381      2.294516
  H     -11.955580      1.093008      1.939287
  H     -10.349292      2.936084      2.365172
  H      -6.636697      1.553010      7.302959
  H      -9.846015     -1.402721      4.810436
  N      -2.123246      1.942350      3.191924
  H      -1.783833      1.187624      2.589890
  H      -1.817900      2.843501      2.810441
89
Coordinates from ORCA-job orca E -6670.043990705383
  N      -2.773077     -0.027482      5.415757
  Mo     -3.388514      1.788038      4.694149
  N      -4.867900      1.961527      6.264349
  C      -4.419220      2.781503      7.381425
  C      -2.992380      2.388710      7.732884
  N      -2.140705      2.261009      6.500043
  C      -1.158053      1.134717      6.662656
  C      -1.875822     -0.211742      6.521073
  C      -1.416560      3.536663      6.168440
  C      -2.370975      4.587670      5.615673
  N      -3.305767      3.904888      4.730411
  H      -1.142279     -1.016823      6.340364
  H      -2.440877     -0.473759      7.434970
  H      -0.421621      1.237318      5.854327
  H      -0.641625      1.228357      7.630593
  H      -2.912108      5.119630      6.418525
  H      -1.797313      5.357712      5.070191
  H      -0.885902      3.899777      7.063301
  H      -0.675854      3.274212      5.399294
  H      -5.061681      2.643321      8.268563
  H      -4.473686      3.847914      7.108389
  H      -3.011233      1.404305      8.217868
  H      -2.520588      3.105160      8.424781
  C      -5.883979      4.697293     -0.499177
  C      -5.210927      3.730576      0.438100
  O      -4.109792      3.960015      0.869149
  C      -5.922505      2.469497      0.827741
  C      -7.210147      2.146252      0.378937
  C      -7.805358      0.943147      0.751217
  C      -7.118156      0.061728      1.577238
  F      -7.735087     -1.085235      1.921282
  C      -5.843741      0.356912      2.079093
  C      -5.126494     -0.599363      2.959480
  O      -5.289476     -1.809760      2.907537
  N      -4.216181     -0.027694      3.831106
  C      -3.493942     -0.811456      4.651003
  C      -5.265806      1.568224      1.675432
  C      -6.685025     10.515101     -1.400482
  C      -6.737069      9.218891     -0.622854
  O      -7.509171      8.316754     -0.948832
  C      -5.834976      9.059786      0.550639
  C      -4.878881     10.011746      0.899532
  C      -4.057884      9.800177      1.996227
  C      -4.182709      8.631710      2.736942
  F      -3.371843      8.494994      3.798689
  C      -5.122902      7.652514      2.426036
  C      -5.322261      6.338203      3.133441
  O      -6.415997      5.741601      2.995696
  N      -4.231847      5.885141      3.861869
  C      -4.184693      4.575758      3.994114
  C      -5.945022      7.909823      1.329714
  C     -13.010368     -1.376097      2.113670
  C     -11.907337     -1.496883      3.141343
  O     -11.760193     -2.524321      3.777214
  C     -10.998950     -0.330209      3.356878
  C     -11.131750      0.868463      2.639265
  C     -10.237397      1.923221      2.846719
  C      -9.201915      1.771462      3.763943
  F      -8.354936      2.818453      3.931563
  C      -9.042940      0.602665      4.511826
  C      -7.981711      0.422207      5.545274
  O      -8.218124     -0.272682      6.500559
  N      -6.789384      1.046907      5.292311
  C      -6.125143      1.518003      6.323407
  C      -9.968888     -0.428317      4.288794
  H      -6.828389      5.055584     -0.072456
  H      -5.224411      5.557604     -0.687300
  H      -6.121194      4.208478     -1.446371
  H      -7.757673      2.835819     -0.262995
  H      -8.809934      0.677435      0.434863
  H      -3.528036     -1.898439      4.659888
  H      -4.257765      1.829610      1.998776
  H      -6.849752     11.379215     -0.745577
  H      -5.694113     10.646944     -1.868242
  H      -7.449961     10.491955     -2.176481
  H      -4.768278     10.923038      0.320067
  H      -3.316161     10.526953      2.294478
  H      -4.886654      3.933832      3.439493
  H      -6.698065      7.171530      1.080787
  H     -13.600675     -2.290979      2.105692
  H     -12.588282     -1.211424      1.122538
  H     -13.664232     -0.521393      2.334756
  H     -11.930017      0.984443      1.913693
  H     -10.319286      2.858908      2.302609
  H      -6.641202      1.615376      7.295555
  H      -9.872444     -1.330278      4.834514
  N      -2.118292      1.972282      3.189848
  H      -1.786069      1.219713      2.580719
  H      -1.805135      2.870762      2.818023
89
Coordinates from ORCA-job orca E -6670.041562063698
  N      -2.738743     -0.039165      5.450449
  Mo     -3.365810      1.773853      4.715069
  N      -4.842998      1.947326      6.276677
  C      -4.402551      2.776636      7.391446
  C      -2.975357      2.391593      7.748811
  N      -2.120830      2.263129      6.520601
  C      -1.130324      1.141505      6.695326
  C      -1.836367     -0.208854      6.557260
  C      -1.405178      3.540675      6.180043
  C      -2.367130      4.582230      5.619456
  N      -3.300356      3.896506      4.736741
  H      -1.096034     -1.003008      6.381117
  H      -2.395845     -0.472679      7.467749
  H      -0.392001      1.241422      5.890620
  H      -0.617089      1.242724      7.664086
  H      -2.909327      5.112139      6.418588
  H      -1.799957      5.352885      5.073889
  H      -0.875641      3.912116      7.072157
  H      -0.663884      3.276088      5.416466
  H      -5.045467      2.638263      8.277295
  H      -4.462303      3.840761      7.113817
  H      -2.990515      1.409174      8.235753
  H      -2.509147      3.111485      8.438364
  C      -5.928763      4.667755     -0.598952
  C      -5.232062      3.716838      0.375711
  O      -4.073721      3.970937      0.790451
  C      -5.938600      2.455888      0.811187
  C      -7.235319      2.142106      0.377691
  C      -7.831749      0.940780      0.777225
  C      -7.129620      0.052588      1.613500
  F      -7.744710     -1.089268      1.976864
  C      -5.845463      0.337525      2.100734
  C      -5.120249     -0.628236      2.982546
  O      -5.283825     -1.844489      2.934349
  N      -4.196617     -0.049908      3.856680
  C      -3.467200     -0.838576      4.686914
  C      -5.266997      1.549241      1.673412
  C      -6.768524     10.448870     -1.385768
  C      -6.785925      9.134899     -0.619299
  O      -7.552512      8.187965     -0.958019
  C      -5.872923      9.007239      0.560167
  C      -4.926977      9.995156      0.903363
  C      -4.099474      9.813900      1.998805
  C      -4.202970      8.642383      2.746362
  F      -3.383889      8.537844      3.809163
  C      -5.128460      7.631001      2.443410
  C      -5.295666      6.323089      3.162115
  O      -6.340019      5.710028      3.042606
  N      -4.211349      5.890958      3.883712
  C      -4.176751      4.576921      4.003321
  C      -5.959679      7.856458      1.347335
  C     -13.007081     -1.258860      2.019938
  C     -11.910752     -1.410687      3.053233
  O     -11.778452     -2.458473      3.663533
  C     -10.994110     -0.245205      3.303182
  C     -11.124793      0.992353      2.616350
  C     -10.217325      2.022203      2.870620
  C      -9.172878      1.813076      3.802643
  F      -8.316837      2.819737      4.020104
  C      -9.018633      0.619262      4.509418
  C      -7.946137      0.380654      5.556591
  O      -8.178165     -0.388908      6.534304
  N      -6.751276      1.027962      5.299103
  C      -6.097181      1.495307      6.331291
  C      -9.950730     -0.401631      4.252926
  H      -6.867145      5.044848     -0.178873
  H      -5.270677      5.520600     -0.814616
  H      -6.174669      4.154583     -1.534421
  H      -7.796978      2.834933     -0.277537
  H      -8.843602      0.683985      0.472091
  H      -3.503881     -1.945959      4.700422
  H      -4.252142      1.801587      1.981999
  H      -6.970577     11.312333     -0.715134
  H      -5.771196     10.618162     -1.838871
  H      -7.530632     10.409859     -2.174721
  H      -4.834644     10.909957      0.317453
  H      -3.367311     10.567557      2.293647
  H      -4.878376      3.943298      3.437495
  H      -6.696365      7.094591      1.104151
  H     -13.604099     -2.183970      1.982994
  H     -12.577077     -1.061270      1.019926
  H     -13.653934     -0.400856      2.266927
  H     -11.927498      1.144060      1.888290
  H     -10.286269      2.983350      2.361064
  H      -6.618248      1.593070      7.303745
  H      -9.847081     -1.355598      4.798639
  N      -2.103960      1.951351      3.217722
  H      -1.772209      1.194033      2.612939
  H      -1.794879      2.846812      2.840599
89
Coordinates from ORCA-job orca E -6670.045193378080
  N      -2.757179     -0.032762      5.426044
  Mo     -3.371842      1.776894      4.692149
  N      -4.873889      1.939199      6.238232
  C      -4.448002      2.759485      7.360715
  C      -3.024554      2.379278      7.732105
  N      -2.155718      2.256814      6.512433
  C      -1.168588      1.138722      6.688883
  C      -1.874319     -0.209884      6.540574
  C      -1.439520      3.534362      6.188400
  C      -2.393842      4.575871      5.625603
  N      -3.313186      3.891417      4.728533
  H      -1.137037     -1.009314      6.371489
  H      -2.446936     -0.471484      7.447407
  H      -0.423605      1.245025      5.890404
  H      -0.665614      1.237141      7.662051
  H      -2.946985      5.101792      6.422130
  H      -1.820244      5.348837      5.089325
  H      -0.923373      3.901772      7.088042
  H      -0.689246      3.278111      5.429733
  H      -5.100627      2.616113      8.238156
  H      -4.507981      3.822585      7.087739
  H      -3.041990      1.397539      8.217473
  H      -2.569567      3.098566      8.428823
  C      -5.822889      4.662979     -0.542167
  C      -5.141787      3.701157      0.400348
  O      -4.004894      3.926287      0.850628
  C      -5.867085      2.460264      0.779213
  C      -7.163303      2.154160      0.321113
  C      -7.783104      0.967351      0.688313
  C      -7.110907      0.087699      1.517291
  F      -7.753280     -1.042832      1.855290
  C      -5.820040      0.367897      2.026937
  C      -5.109715     -0.592024      2.918086
  O      -5.288634     -1.813832      2.854011
  N      -4.186598     -0.026178      3.818156
  C      -3.469336     -0.816994      4.649476
  C      -5.225853      1.563250      1.627749
  C      -6.722370     10.525345     -1.378069
  C      -6.746716      9.213771     -0.616940
  O      -7.485376      8.292353     -0.969662
  C      -5.844541      9.067294      0.564166
  C      -4.888561     10.046276      0.924800
  C      -4.058704      9.843361      2.023162
  C      -4.173828      8.659519      2.758435
  F      -3.350474      8.533709      3.824344
  C      -5.115909      7.655109      2.438046
  C      -5.305383      6.332847      3.138355
  O      -6.374451      5.731771      3.001919
  N      -4.228094      5.881826      3.870461
  C      -4.184878      4.564583      3.988661
  C      -5.944503      7.902399      1.337522
  C     -13.031711     -1.348255      2.240608
  C     -11.919848     -1.466565      3.255299
  O     -11.766110     -2.491515      3.924200
  C     -11.012181     -0.317341      3.407127
  C     -11.159339      0.843692      2.655586
  C     -10.282570      1.889063      2.796119
  C      -9.241361      1.758660      3.686320
  F      -8.425579      2.826927      3.776753
  C      -9.054361      0.602145      4.478821
  C      -7.980150      0.423465      5.508417
  O      -8.214751     -0.290586      6.520244
  N      -6.782509      1.024676      5.243024
  C      -6.127340      1.494357      6.279800
  C      -9.969675     -0.410948      4.318404
  H      -6.769856      5.038709     -0.114109
  H      -5.156798      5.504323     -0.723082
  H      -6.071361      4.167512     -1.501849
  H      -7.695888      2.842899     -0.322530
  H      -8.798727      0.716749      0.366133
  H      -3.505786     -1.909791      4.654300
  H      -4.214113      1.811043      1.954956
  H      -6.921587     11.380982     -0.707528
  H      -5.727706     10.694570     -1.828876
  H      -7.480376     10.489052     -2.169818
  H      -4.786088     10.969128      0.349268
  H      -3.313962     10.589905      2.329094
  H      -4.881696      3.929045      3.418203
  H      -6.696700      7.146441      1.080556
  H     -13.620779     -2.254710      2.279456
  H     -12.610123     -1.213714      1.224605
  H     -13.684819     -0.481905      2.437446
  H     -11.973532      0.958249      1.943310
  H     -10.387154      2.827995      2.212759
  H      -6.653411      1.595973      7.247407
  H      -9.855971     -1.313469      4.917068
  N      -2.087606      1.976190      3.199722
  H      -1.746222      1.229244      2.587922
  H      -1.777863      2.877185      2.835310
89
Coordinates from ORCA-job orca E -6670.042576251394
  N      -2.745244     -0.040719      5.434021
  Mo     -3.382500      1.766743      4.692686
  N      -4.855651      1.936877      6.266372
  C      -4.406341      2.773047      7.373555
  C      -2.971588      2.401188      7.722171
  N      -2.127113      2.271623      6.487071
  C      -1.129951      1.156996      6.659061
  C      -1.833520     -0.203298      6.538186
  C      -1.420077      3.555590      6.133587
  C      -2.393390      4.591783      5.576476
  N      -3.330662      3.891649      4.703995
  H      -1.087950     -1.000160      6.362064
  H      -2.387583     -0.465010      7.458963
  H      -0.399730      1.259847      5.845508
  H      -0.606358      1.266179      7.625384
  H      -2.931784      5.124220      6.378022
  H      -1.833627      5.365260      5.019578
  H      -0.883276      3.935646      7.021392
  H      -0.683970      3.294317      5.361853
  H      -5.040081      2.634407      8.265894
  H      -4.476343      3.838790      7.089700
  H      -2.975677      1.418946      8.218625
  H      -2.502840      3.131339      8.404780
  C      -5.867202      4.640350     -0.414558
  C      -5.196179      3.671981      0.506573
  O      -4.086439      3.885293      0.933929
  C      -5.918595      2.423172      0.883799
  C      -7.207208      2.113209      0.434862
  C      -7.809933      0.918512      0.797517
  C      -7.132025      0.032246      1.612060
  F      -7.755399     -1.107423      1.946974
  C      -5.852496      0.315534      2.112394
  C      -5.129082     -0.645810      2.987162
  O      -5.290656     -1.862329      2.934579
  N      -4.207032     -0.066611      3.852449
  C      -3.471494     -0.842831      4.680840
  C      -5.270380      1.518192      1.718143
  C      -6.723567     10.548847     -1.421511
  C      -6.753617      9.259305     -0.645399
  O      -7.480779      8.377582     -0.984447
  C      -5.857075      9.092284      0.532306
  C      -4.895621     10.041011      0.885631
  C      -4.065646      9.819163      1.984074
  C      -4.189233      8.645023      2.725984
  F      -3.367177      8.501868      3.787896
  C      -5.140752      7.668353      2.412881
  C      -5.351697      6.348091      3.116243
  O      -6.465955      5.767624      2.970064
  N      -4.259288      5.871754      3.843580
  C      -4.215333      4.559035      3.972801
  C      -5.967490      7.935954      1.312114
  C     -13.018381     -1.303403      2.015790
  C     -11.928346     -1.454327      3.058515
  O     -11.802410     -2.525275      3.666603
  C     -11.003653     -0.290015      3.321582
  C     -11.120517      0.935114      2.640751
  C     -10.214365      1.971214      2.891900
  C      -9.183447      1.784020      3.810944
  F      -8.325106      2.817757      4.016868
  C      -9.036667      0.590367      4.524299
  C      -7.970218      0.370206      5.563596
  O      -8.198603     -0.351360      6.511382
  N      -6.781208      1.005872      5.310949
  C      -6.111431      1.482834      6.336817
  C      -9.974952     -0.430473      4.263278
  H      -6.814604      5.005020      0.021796
  H      -5.198839      5.494083     -0.596149
  H      -6.112759      4.151701     -1.372678
  H      -7.744590      2.806981     -0.197250
  H      -8.815720      0.662896      0.481284
  H      -3.501910     -1.936854      4.701468
  H      -4.260075      1.770219      2.040042
  H      -6.907086     11.399039     -0.768588
  H      -5.740722     10.696091     -1.875734
  H      -7.479485     10.520417     -2.209287
  H      -4.783526     10.956043      0.305930
  H      -3.315602     10.543811      2.282392
  H      -4.916749      3.919795      3.422366
  H      -6.724741      7.200371      1.059375
  H     -13.621337     -2.232470      1.968920
  H     -12.582228     -1.110157      1.032160
  H     -13.663253     -0.454651      2.253954
  H     -11.919269      1.084775      1.907166
  H     -10.281798      2.910495      2.385143
  H      -6.622650      1.582633      7.312744
  H      -9.882572     -1.380702      4.804121
  N      -2.129930      1.952591      3.173042
  H      -1.799844      1.199954      2.563163
  H      -1.829470      2.855552      2.790000
89
Coordinates from ORCA-job orca E -6670.047346452798
  N      -2.729565     -0.035353      5.442143
  Mo     -3.357955      1.771759      4.701341
  N      -4.856150      1.930792      6.253943
  C      -4.429867      2.760953      7.375127
  C      -2.996967      2.392823      7.739472
  N      -2.133206      2.269629      6.516204
  C      -1.133688      1.154498      6.690476
  C      -1.834077     -0.200507      6.552704
  C      -1.426335      3.553043      6.180773
  C      -2.393915      4.589479      5.619254
  N      -3.320010      3.897488      4.729037
  H      -1.092555     -0.997410      6.383274
  H      -2.398944     -0.457466      7.462719
  H      -0.393770      1.259404      5.886086
  H      -0.621991      1.260550      7.660045
  H      -2.944463      5.118530      6.417068
  H      -1.825863      5.362702      5.076629
  H      -0.904399      3.930200      7.075746
  H      -0.677919      3.293649      5.419613
  H      -5.077419      2.613488      8.256626
  H      -4.501704      3.826508      7.102516
  H      -3.003404      1.409941      8.228946
  H      -2.541163      3.121019      8.430654
  C      -5.940911      4.675777     -0.522898
  C      -5.252104      3.710900      0.425368
  O      -4.129572      3.955218      0.856280
  C      -5.943934      2.441499      0.825981
  C      -7.241893      2.113634      0.385189
  C      -7.816758      0.903682      0.764635
  C      -7.094056      0.021468      1.590000
  F      -7.684107     -1.131592      1.935922
  C      -5.814744      0.321751      2.084543
  C      -5.079721     -0.633174      2.965724
  O      -5.220882     -1.844443      2.915444
  N      -4.172550     -0.047627      3.840407
  C      -3.446654     -0.831436      4.673969
  C      -5.257117      1.540199      1.675261
  C      -6.701756     10.528683     -1.389608
  C      -6.729555      9.223348     -0.630726
  O      -7.504980      8.310968     -0.965229
  C      -5.821375      9.067216      0.544372
  C      -4.861688     10.028893      0.895019
  C      -4.039062      9.821226      1.992651
  C      -4.165464      8.647512      2.734667
  F      -3.350961      8.516624      3.798053
  C      -5.106946      7.659791      2.422824
  C      -5.305679      6.345475      3.130777
  O      -6.383218      5.749714      2.990455
  N      -4.229664      5.888795      3.871183
  C      -4.195159      4.575011      3.991633
  C      -5.929444      7.912459      1.323708
  C     -13.050428     -1.321245      2.109736
  C     -11.919440     -1.480694      3.125059
  O     -11.760449     -2.513469      3.754060
  C     -11.012716     -0.311888      3.334369
  C     -11.155163      0.914392      2.625553
  C     -10.262998      1.976755      2.836868
  C      -9.213920      1.795452      3.750416
  F      -8.368155      2.826544      3.930751
  C      -9.041384      0.600812      4.482916
  C      -7.960847      0.386303      5.517412
  O      -8.181352     -0.346020      6.482029
  N      -6.769338      1.012444      5.263764
  C      -6.112481      1.479541      6.300928
  C      -9.968350     -0.435286      4.260603
  H      -6.883698      5.042844     -0.094781
  H      -5.280372      5.531521     -0.712747
  H      -6.181841      4.183658     -1.472608
  H      -7.820315      2.803064     -0.256673
  H      -8.831317      0.633717      0.455004
  H      -3.480760     -1.935400      4.685719
  H      -4.243988      1.805687      1.991680
  H      -6.888421     11.379541     -0.722632
  H      -5.715449     10.687992     -1.841198
  H      -7.464411     10.500762     -2.174543
  H      -4.750738     10.945151      0.314982
  H      -3.293944     10.555722      2.291453
  H      -4.892332      3.942161      3.419661
  H      -6.681550      7.168180      1.073894
  H     -13.632751     -2.230402      2.108005
  H     -12.649671     -1.141726      1.103097
  H     -13.714428     -0.462955      2.350954
  H     -11.955348      1.040317      1.914092
  H     -10.348715      2.929845      2.310840
  H      -6.635809      1.574550      7.272331
  H      -9.861691     -1.358552      4.808372
  N      -2.095487      1.968664      3.199339
  H      -1.764666      1.219464      2.582465
  H      -1.790661      2.870068      2.829360
89
Coordinates from ORCA-job orca E -6670.044639119157
  N      -2.758801     -0.027110      5.439365
  Mo     -3.370874      1.778967      4.699491
  N      -4.858430      1.943849      6.256179
  C      -4.419985      2.767830      7.370508
  C      -2.993950      2.392497      7.729483
  N      -2.138631      2.264580      6.502036
  C      -1.151203      1.148547      6.674706
  C      -1.859962     -0.199130      6.546301
  C      -1.426649      3.540728      6.159739
  C      -2.387793      4.578271      5.604214
  N      -3.319348      3.893704      4.722476
  H      -1.126049     -0.998583      6.376340
  H      -2.420739     -0.454002      7.463327
  H      -0.417904      1.251881      5.865698
  H      -0.634525      1.250929      7.640242
  H      -2.927834      5.105702      6.404033
  H      -1.822157      5.349781      5.056540
  H      -0.898190      3.912029      7.050267
  H      -0.687043      3.283191      5.393156
  H      -5.061429      2.623723      8.255715
  H      -4.485396      3.830605      7.094999
  H      -3.004603      1.413732      8.222517
  H      -2.532175      3.115676      8.415679
  C      -5.852706      4.638426     -0.573902
  C      -5.160154      3.688956      0.368070
  O      -4.006851      3.934215      0.782741
  C      -5.881394      2.441665      0.780524
  C      -7.165742      2.124100      0.336565
  C      -7.785821      0.933190      0.725810
  C      -7.124753      0.062937      1.565501
  F      -7.768671     -1.069991      1.923832
  C      -5.841689      0.353685      2.063261
  C      -5.136403     -0.596947      2.960982
  O      -5.316095     -1.818772      2.908630
  N      -4.205713     -0.024764      3.845730
  C      -3.486758     -0.812744      4.673223
  C      -5.243974      1.552193      1.640502
  C      -6.721923     10.520699     -1.369597
  C      -6.754144      9.202667     -0.611325
  O      -7.510872      8.272192     -0.965319
  C      -5.851648      9.055915      0.572081
  C      -4.900280     10.035678      0.936686
  C      -4.076446      9.835219      2.036463
  C      -4.191410      8.653441      2.768290
  F      -3.373938      8.529477      3.835396
  C      -5.127893      7.648582      2.444667
  C      -5.314081      6.329189      3.146167
  O      -6.368479      5.722710      3.004046
  N      -4.238133      5.887072      3.875999
  C      -4.195682      4.571998      3.992165
  C      -5.951204      7.893067      1.342717
  C     -13.020581     -1.327072      2.132184
  C     -11.945055     -1.427170      3.159194
  O     -11.824742     -2.466985      3.803173
  C     -11.016197     -0.278992      3.368306
  C     -11.134676      0.897109      2.642594
  C     -10.232634      1.916252      2.845930
  C      -9.198772      1.754471      3.766472
  F      -8.357204      2.795712      3.919058
  C      -9.044338      0.598595      4.522482
  C      -7.981303      0.403874      5.562985
  O      -8.227950     -0.322746      6.562194
  N      -6.775774      1.026587      5.284491
  C      -6.113217      1.499790      6.310337
  C      -9.977520     -0.404280      4.313108
  H      -6.782727      5.022272     -0.132878
  H      -5.186879      5.479226     -0.776017
  H      -6.119008      4.130728     -1.518398
  H      -7.692080      2.803917     -0.317344
  H      -8.788013      0.675337      0.410174
  H      -3.528488     -1.902136      4.683481
  H      -4.236188      1.805953      1.957446
  H      -6.924836     11.377946     -0.697253
  H      -5.720579     10.689141     -1.814067
  H      -7.474933     10.489481     -2.165524
  H      -4.798753     10.958042      0.363330
  H      -3.337259     10.582066      2.345810
  H      -4.901506      3.941949      3.427868
  H      -6.697325      7.135994      1.082994
  H     -13.628412     -2.265231      2.129815
  H     -12.565664     -1.168087      1.134914
  H     -13.663576     -0.476291      2.339492
  H     -11.946008      1.042253      1.901353
  H     -10.311082      2.862060      2.288073
  H      -6.630182      1.598975      7.283660
  H      -9.879201     -1.327375      4.898201
  N      -2.119288      1.975911      3.186176
  H      -1.798503      1.231426      2.564187
  H      -1.813685      2.874650      2.815615
89
Coordinates from ORCA-job orca E -6670.047885360657
  N      -2.719120     -0.039794      5.439286
  Mo     -3.359698      1.768423      4.685922
  N      -4.860374      1.923704      6.231955
  C      -4.433482      2.765115      7.346395
  C      -2.997086      2.409235      7.716589
  N      -2.130887      2.285965      6.495849
  C      -1.125076      1.179115      6.680465
  C      -1.814332     -0.190286      6.551649
  C      -1.432836      3.576568      6.151955
  C      -2.411852      4.603787      5.585762
  N      -3.336002      3.897054      4.702396
  H      -1.055687     -0.979618      6.383875
  H      -2.375386     -0.458672      7.465605
  H      -0.386269      1.286310      5.876073
  H      -0.611421      1.293849      7.651506
  H      -2.963512      5.131134      6.382825
  H      -1.853993      5.384161      5.037196
  H      -0.908042      3.962571      7.044451
  H      -0.685411      3.321843      5.389059
  H      -5.077392      2.617611      8.229855
  H      -4.514328      3.830634      7.064548
  H      -2.998059      1.428488      8.212689
  H      -2.547837      3.146089      8.405305
  C      -5.892563      4.615424     -0.456726
  C      -5.183648      3.646709      0.467471
  O      -4.046014      3.870948      0.892860
  C      -5.899114      2.398407      0.851160
  C      -7.197115      2.088689      0.407461
  C      -7.798765      0.894115      0.773297
  C      -7.111052      0.009288      1.587954
  F      -7.738607     -1.128918      1.927642
  C      -5.818118      0.293050      2.084457
  C      -5.078773     -0.667940      2.963963
  O      -5.241590     -1.891399      2.906819
  N      -4.162696     -0.087205      3.844322
  C      -3.431925     -0.852665      4.687558
  C      -5.240408      1.496106      1.685314
  C      -6.675059     10.579922     -1.411882
  C      -6.737591      9.267662     -0.634414
  O      -7.472545      8.365473     -0.990151
  C      -5.850937      9.099790      0.554129
  C      -4.901794     10.060869      0.930476
  C      -4.082306      9.838808      2.034136
  C      -4.198483      8.654454      2.758365
  F      -3.384211      8.511018      3.827107
  C      -5.136953      7.666840      2.423340
  C      -5.332802      6.342106      3.110860
  O      -6.413199      5.751233      2.958673
  N      -4.255735      5.880309      3.844801
  C      -4.213053      4.566065      3.964218
  C      -5.957091      7.933228      1.318717
  C     -13.066504     -1.260555      2.095160
  C     -11.948401     -1.457017      3.139066
  O     -11.820369     -2.510491      3.758485
  C     -11.016253     -0.309882      3.365649
  C     -11.150663      0.900104      2.666370
  C     -10.253195      1.931706      2.874086
  C      -9.216784      1.769544      3.760280
  F      -8.375591      2.820845      3.914517
  C      -9.046078      0.579850      4.493059
  C      -7.963438      0.361342      5.512939
  O      -8.187824     -0.382111      6.493488
  N      -6.771371      0.987144      5.254245
  C      -6.113468      1.466634      6.282796
  C      -9.977363     -0.434068      4.277180
  H      -6.843617      4.962894     -0.013092
  H      -5.244813      5.474691     -0.643210
  H      -6.137314      4.134784     -1.416515
  H      -7.741340      2.780609     -0.224456
  H      -8.811406      0.640727      0.458999
  H      -3.454809     -1.944979      4.717868
  H      -4.225884      1.747338      2.001772
  H      -6.868530     11.451305     -0.753472
  H      -5.664580     10.718918     -1.855761
  H      -7.420163     10.557980     -2.213113
  H      -4.795993     10.984213      0.363385
  H      -3.344639     10.571331      2.351265
  H      -4.906973      3.930233      3.400174
  H      -6.700564      7.188898      1.047976
  H     -13.678496     -2.162999      2.063892
  H     -12.669197     -1.088117      1.079942
  H     -13.683209     -0.380082      2.339091
  H     -11.964159      1.043157      1.949410
  H     -10.337324      2.878217      2.346971
  H      -6.636534      1.569374      7.250944
  H      -9.871580     -1.377750      4.839023
  N      -2.104991      1.962769      3.170703
  H      -1.778847      1.214977      2.552406
  H      -1.808177      2.867593      2.791875
89
Coordinates from ORCA-job orca E -6670.045536531770
  N      -2.733514     -0.035411      5.449021
  Mo     -3.356340      1.770250      4.700628
  N      -4.855988      1.932788      6.250154
  C      -4.428580      2.764149      7.368590
  C      -2.999569      2.396192      7.732577
  N      -2.134531      2.269735      6.509828
  C      -1.140055      1.156753      6.687935
  C      -1.838651     -0.196543      6.556372
  C      -1.429405      3.548963      6.169435
  C      -2.394889      4.583198      5.609858
  N      -3.323965      3.892517      4.723601
  H      -1.096118     -0.991435      6.385774
  H      -2.400710     -0.454252      7.468841
  H      -0.401460      1.257645      5.882374
  H      -0.629060      1.265180      7.656358
  H      -2.941886      5.112097      6.410374
  H      -1.829389      5.355684      5.064867
  H      -0.905084      3.926146      7.060878
  H      -0.684473      3.288549      5.404761
  H      -5.074394      2.617954      8.251940
  H      -4.499943      3.827038      7.094152
  H      -3.007973      1.416800      8.224109
  H      -2.545778      3.124618      8.422283
  C      -5.975993      4.652572     -0.487503
  C      -5.276479      3.682822      0.436912
  O      -4.164988      3.921802      0.854708
  C      -5.961863      2.408806      0.837628
  C      -7.256363      2.068897      0.402942
  C      -7.817192      0.853836      0.784697
  C      -7.087933     -0.019890      1.608521
  F      -7.669767     -1.177178      1.962125
  C      -5.814513      0.293512      2.097627
  C      -5.075925     -0.652977      2.979413
  O      -5.214720     -1.866414      2.934219
  N      -4.173058     -0.059691      3.849773
  C      -3.451743     -0.836967      4.691074
  C      -5.268612      1.513527      1.683984
  C      -6.712512     10.544508     -1.376203
  C      -6.730999      9.252595     -0.618816
  O      -7.478703      8.357003     -0.963820
  C      -5.817186      9.093507      0.551469
  C      -4.847025     10.050826      0.899349
  C      -4.010611      9.837225      1.990875
  C      -4.138076      8.663104      2.732342
  F      -3.310683      8.527365      3.789909
  C      -5.095140      7.679986      2.425092
  C      -5.307136      6.363813      3.131707
  O      -6.405545      5.778198      2.989625
  N      -4.226771      5.891044      3.867388
  C      -4.197238      4.574516      3.986973
  C      -5.925600      7.937937      1.329165
  C     -13.010338     -1.338344      2.106727
  C     -11.904210     -1.452805      3.103655
  O     -11.743596     -2.501615      3.729614
  C     -11.006386     -0.276562      3.309427
  C     -11.151745      0.950051      2.603073
  C     -10.263107      2.008807      2.812789
  C      -9.208289      1.810353      3.733164
  F      -8.360232      2.827579      3.916728
  C      -9.034800      0.616339      4.465557
  C      -7.955978      0.397781      5.503194
  O      -8.174678     -0.324301      6.457126
  N      -6.766370      1.013982      5.258009
  C      -6.112104      1.484633      6.296820
  C      -9.963480     -0.406324      4.235529
  H      -6.919628      5.008442     -0.041299
  H      -5.319520      5.518580     -0.680157
  H      -6.225656      4.164379     -1.440942
  H      -7.838006      2.753807     -0.235872
  H      -8.827609      0.571754      0.478723
  H      -3.488793     -1.941029      4.713125
  H      -4.259195      1.789514      1.996180
  H      -6.900324     11.382267     -0.711708
  H      -5.737383     10.708888     -1.827416
  H      -7.475402     10.511733     -2.161109
  H      -4.734580     10.966662      0.319512
  H      -3.252833     10.568050      2.285051
  H      -4.902683      3.946913      3.418906
  H      -6.688286      7.196186      1.081286
  H     -13.588233     -2.262506      2.103632
  H     -12.577842     -1.150574      1.120743
  H     -13.691174     -0.500435      2.340532
  H     -11.945553      1.069250      1.900834
  H     -10.351553      2.961151      2.287851
  H      -6.637067      1.584102      7.266159
  H      -9.857518     -1.328375      4.778935
  N      -2.110238      1.963496      3.185088
  H      -1.792922      1.215637      2.560090
  H      -1.809225      2.864439      2.811092
89
Coordinates from ORCA-job orca E -6670.046738139277
  N      -2.742425     -0.018050      5.443337
  Mo     -3.370142      1.784100      4.708335
  N      -4.851020      1.933145      6.270878
  C      -4.409943      2.757510      7.382105
  C      -2.977808      2.392692      7.727386
  N      -2.127627      2.274564      6.495702
  C      -1.130440      1.165229      6.661546
  C      -1.830260     -0.185448      6.539518
  C      -1.427452      3.554901      6.146832
  C      -2.400974      4.587093      5.603420
  N      -3.339121      3.901241      4.729378
  H      -1.090756     -0.976673      6.359620
  H      -2.378695     -0.448531      7.461366
  H      -0.402335      1.273208      5.846960
  H      -0.607061      1.269599      7.620540
  H      -2.936361      5.107906      6.409567
  H      -1.845410      5.363872      5.053480
  H      -0.891346      3.926819      7.030396
  H      -0.693675      3.303280      5.373252
  H      -5.043032      2.603710      8.271540
  H      -4.486030      3.819972      7.111285
  H      -2.977537      1.411486      8.217835
  H      -2.516982      3.116752      8.411364
  C      -5.896803      4.631238     -0.539896
  C      -5.227535      3.682658      0.396080
  O      -4.093365      3.923775      0.813838
  C      -5.932678      2.428800      0.802639
  C      -7.219249      2.095712      0.357091
  C      -7.812407      0.896896      0.747396
  C      -7.120474      0.032898      1.590744
  F      -7.732044     -1.108476      1.949372
  C      -5.845648      0.337838      2.088110
  C      -5.131770     -0.605905      2.983460
  O      -5.279915     -1.818614      2.936052
  N      -4.207735     -0.023186      3.856835
  C      -3.479482     -0.808140      4.686449
  C      -5.270980      1.543951      1.665876
  C      -6.665931     10.530887     -1.415076
  C      -6.705825      9.227640     -0.638108
  O      -7.477665      8.307241     -0.969975
  C      -5.818490      9.080244      0.551123
  C      -4.868206     10.051293      0.906203
  C      -4.064125      9.848832      2.015950
  C      -4.200338      8.671878      2.767164
  F      -3.402425      8.546629      3.842159
  C      -5.134041      7.675211      2.451842
  C      -5.339242      6.357503      3.167443
  O      -6.408868      5.757937      3.019410
  N      -4.258433      5.900194      3.895657
  C      -4.219848      4.585865      4.006505
  C      -5.937773      7.922829      1.340284
  C     -13.046568     -1.289756      2.057245
  C     -11.937988     -1.463337      3.099861
  O     -11.808688     -2.502429      3.725983
  C     -11.007209     -0.324601      3.344031
  C     -11.117172      0.883529      2.653804
  C     -10.207833      1.931389      2.894047
  C      -9.172264      1.742515      3.824576
  F      -8.323848      2.796502      4.018726
  C      -9.027595      0.550515      4.545868
  C      -7.968387      0.342673      5.582387
  O      -8.208808     -0.390114      6.538638
  N      -6.767903      0.997144      5.307865
  C      -6.106068      1.477335      6.334209
  C      -9.965539     -0.479163      4.300958
  H      -6.827516      5.008242     -0.121493
  H      -5.236068      5.476264     -0.719836
  H      -6.139650      4.125864     -1.484207
  H      -7.771277      2.771276     -0.298999
  H      -8.821453      0.622774      0.433671
  H      -3.520967     -1.905344      4.700354
  H      -4.263242      1.811262      1.982714
  H      -6.862170     11.387505     -0.757482
  H      -5.679534     10.688366     -1.860996
  H      -7.418175     10.496162     -2.207766
  H      -4.750130     10.969869      0.318337
  H      -3.325307     10.589847      2.318525
  H      -4.930642      3.962444      3.442242
  H      -6.683440      7.171331      1.086536
  H     -13.644537     -2.195931      2.036074
  H     -12.643677     -1.114723      1.043609
  H     -13.677710     -0.415596      2.299883
  H     -11.920837      1.039735      1.915813
  H     -10.274540      2.889234      2.374109
  H      -6.620036      1.565883      7.313745
  H      -9.877683     -1.410554      4.846910
  N      -2.154552      1.991606      3.170620
  H      -1.854005      1.251624      2.531201
  H      -1.859924      2.893458      2.794502
89
Coordinates from ORCA-job orca E -6670.046029138540
  N      -2.722727     -0.039717      5.450597
  Mo     -3.352063      1.762893      4.686599
  N      -4.862077      1.924062      6.223639
  C      -4.438767      2.768710      7.338344
  C      -3.004186      2.415792      7.715727
  N      -2.133847      2.286041      6.497096
  C      -1.129702      1.179439      6.689388
  C      -1.821964     -0.189186      6.565728
  C      -1.435207      3.575629      6.147800
  C      -2.413377      4.600386      5.577183
  N      -3.336466      3.891420      4.693739
  H      -1.068796     -0.981362      6.404180
  H      -2.383957     -0.448987      7.480883
  H      -0.390302      1.282741      5.885414
  H      -0.617353      1.300355      7.663189
  H      -2.966593      5.129767      6.373059
  H      -1.855701      5.379469      5.026580
  H      -0.911392      3.966770      7.040878
  H      -0.686799      3.318769      5.385762
  H      -5.085085      2.624537      8.221100
  H      -4.518859      3.833222      7.051463
  H      -3.004906      1.438752      8.219604
  H      -2.557003      3.157629      8.401765
  C      -5.917859      4.596780     -0.501334
  C      -5.186189      3.636043      0.421604
  O      -4.031230      3.875661      0.832928
  C      -5.891058      2.381839      0.820683
  C      -7.181914      2.058007      0.380264
  C      -7.783165      0.861000      0.756941
  C      -7.102107     -0.009358      1.581399
  F      -7.727004     -1.149706      1.928329
  C      -5.811356      0.289133      2.077370
  C      -5.080533     -0.658699      2.970201
  O      -5.246123     -1.886143      2.917912
  N      -4.161370     -0.073752      3.852386
  C      -3.440754     -0.842940      4.694756
  C      -5.234505      1.493049      1.664611
  C      -6.667386     10.600556     -1.364539
  C      -6.716697      9.278103     -0.620915
  O      -7.474660      8.368673     -0.989411
  C      -5.828414      9.103346      0.568934
  C      -4.887829     10.066498      0.966345
  C      -4.077195      9.840723      2.073585
  C      -4.193591      8.651772      2.780217
  F      -3.391458      8.503596      3.855694
  C      -5.120623      7.662762      2.423507
  C      -5.316737      6.335539      3.098577
  O      -6.383199      5.742206      2.936574
  N      -4.249456      5.876516      3.837413
  C      -4.210699      4.560702      3.954916
  C      -5.931938      7.931777      1.315040
  C     -13.051730     -1.303963      2.148159
  C     -11.947865     -1.443044      3.173505
  O     -11.818325     -2.488453      3.810371
  C     -11.022097     -0.282872      3.369033
  C     -11.159519      0.914075      2.642638
  C     -10.264835      1.935053      2.834353
  C      -9.229131      1.783936      3.722727
  F      -8.387899      2.821520      3.866384
  C      -9.057825      0.618024      4.472652
  C      -7.970767      0.398158      5.507972
  O      -8.192436     -0.339271      6.515206
  N      -6.775859      0.997447      5.243005
  C      -6.116019      1.473084      6.270665
  C      -9.984936     -0.391261      4.278655
  H      -6.864383      4.946286     -0.035823
  H      -5.269187      5.458462     -0.702418
  H      -6.185618      4.108749     -1.459716
  H      -7.722842      2.739332     -0.259272
  H      -8.786827      0.598190      0.443046
  H      -3.474288     -1.930830      4.722115
  H      -4.224776      1.754374      1.979566
  H      -6.863082     11.455993     -0.685109
  H      -5.655687     10.757453     -1.805326
  H      -7.418785     10.585685     -2.164838
  H      -4.786186     10.994301      0.414570
  H      -3.349119     10.574404      2.407687
  H      -4.909265      3.927308      3.390451
  H      -6.670473      7.186147      1.030557
  H     -13.661313     -2.227674      2.141653
  H     -12.624211     -1.143032      1.143266
  H     -13.686652     -0.444874      2.368954
  H     -11.981494      1.060063      1.913148
  H     -10.349959      2.869561      2.292343
  H      -6.638661      1.583575      7.236851
  H      -9.876143     -1.324989      4.863149
  N      -2.112362      1.961029      3.160149
  H      -1.798736      1.216395      2.532385
  H      -1.819200      2.865648      2.780123
89
Coordinates from ORCA-job orca E -6670.048492775036
  N      -2.719082     -0.027571      5.450202
  Mo     -3.348382      1.776149      4.694939
  N      -4.859949      1.932551      6.230497
  C      -4.439264      2.771341      7.348414
  C      -3.005440      2.414674      7.722413
  N      -2.133019      2.288983      6.504943
  C      -1.130480      1.181950      6.691233
  C      -1.822082     -0.180688      6.561257
  C      -1.434187      3.573774      6.161637
  C      -2.409149      4.601437      5.598705
  N      -3.334281      3.900807      4.712656
  H      -1.070466     -0.972739      6.394727
  H      -2.384619     -0.441321      7.473666
  H      -0.389530      1.285472      5.888595
  H      -0.621625      1.297533      7.661931
  H      -2.961099      5.127183      6.397959
  H      -1.849745      5.379670      5.052937
  H      -0.911215      3.958199      7.053429
  H      -0.686110      3.316782      5.399076
  H      -5.087436      2.622828      8.229326
  H      -4.518010      3.835248      7.069047
  H      -3.008195      1.436691      8.219316
  H      -2.559072      3.150997      8.411393
  C      -5.981174      4.633987     -0.488887
  C      -5.257745      3.667216      0.430929
  O      -4.122691      3.910427      0.844333
  C      -5.942071      2.395539      0.824248
  C      -7.238022      2.058037      0.383144
  C      -7.807444      0.844398      0.754170
  C      -7.089010     -0.028765      1.574930
  F      -7.687297     -1.185043      1.921044
  C      -5.806408      0.285399      2.073312
  C      -5.060871     -0.659948      2.964440
  O      -5.202850     -1.887927      2.910577
  N      -4.156167     -0.063137      3.845558
  C      -3.433609     -0.834427      4.694190
  C      -5.254360      1.503527      1.665111
  C      -6.653491     10.578955     -1.384678
  C      -6.701711      9.266656     -0.623711
  O      -7.405232      8.366003     -1.003335
  C      -5.817601      9.103283      0.565864
  C      -4.846177     10.068714      0.931513
  C      -4.018917      9.851773      2.030018
  C      -4.155383      8.668819      2.762359
  F      -3.329798      8.529630      3.825302
  C      -5.116179      7.678118      2.439161
  C      -5.322942      6.356014      3.134204
  O      -6.406472      5.767992      2.992495
  N      -4.247209      5.891467      3.862603
  C      -4.208683      4.576420      3.976312
  C      -5.938541      7.938176      1.336032
  C     -13.059187     -1.302305      2.121804
  C     -11.947387     -1.457384      3.141903
  O     -11.814438     -2.506313      3.769440
  C     -11.018032     -0.307495      3.353152
  C     -11.147994      0.896335      2.645838
  C     -10.250569      1.929800      2.847041
  C      -9.203390      1.745726      3.750775
  F      -8.357126      2.777405      3.908810
  C      -9.035925      0.561889      4.490856
  C      -7.965431      0.362206      5.509210
  O      -8.207235     -0.366048      6.488518
  N      -6.765818      0.994285      5.245473
  C      -6.113018      1.477331      6.275621
  C      -9.974566     -0.437517      4.271971
  H      -6.927561      4.968913     -0.044435
  H      -5.351767      5.510319     -0.679882
  H      -6.218971      4.152378     -1.433785
  H      -7.811698      2.742774     -0.251417
  H      -8.816410      0.567148      0.440815
  H      -3.465697     -1.935152      4.722330
  H      -4.244318      1.778474      1.981930
  H      -6.874450     11.430487     -0.726868
  H      -5.646925     10.741674     -1.802482
  H      -7.378011     10.553578     -2.199115
  H      -4.721196     10.990486      0.355002
  H      -3.255820     10.587148      2.333764
  H      -4.910455      3.946627      3.409392
  H      -6.698766      7.190342      1.073857
  H     -13.665583     -2.218324      2.109701
  H     -12.638602     -1.131883      1.119456
  H     -13.700351     -0.436576      2.354706
  H     -11.947174      1.018063      1.942381
  H     -10.339011      2.892669      2.305483
  H      -6.638288      1.576776      7.244174
  H      -9.874712     -1.363528      4.830990
  N      -2.123231      1.977723      3.158756
  H      -1.821814      1.234585      2.520833
  H      -1.829248      2.880931      2.781004
89
Coordinates from ORCA-job orca E -6670.045884337853
  N      -2.731093     -0.026599      5.454564
  Mo     -3.356195      1.773233      4.701292
  N      -4.850702      1.929849      6.251216
  C      -4.419692      2.763681      7.363731
  C      -2.989050      2.405317      7.720717
  N      -2.128817      2.278714      6.495968
  C      -1.131732      1.171178      6.675260
  C      -1.826331     -0.181858      6.556601
  C      -1.430612      3.556387      6.142870
  C      -2.401728      4.584532      5.588332
  N      -3.337722      3.893946      4.712604
  H      -1.083483     -0.971799      6.384187
  H      -2.378294     -0.438772      7.475621
  H      -0.399053      1.271599      5.864186
  H      -0.615420      1.283455      7.637874
  H      -2.940405      5.111029      6.391176
  H      -1.844484      5.356929      5.036998
  H      -0.899600      3.935786      7.026804
  H      -0.693499      3.296697      5.373452
  H      -5.057667      2.613512      8.250886
  H      -4.498468      3.824143      7.088156
  H      -2.989778      1.428285      8.216732
  H      -2.536151      3.136465      8.404256
  C      -5.954811      4.623316     -0.483184
  C      -5.258606      3.657541      0.438347
  O      -4.147898      3.894633      0.853842
  C      -5.952736      2.392338      0.840278
  C      -7.232830      2.050256      0.399704
  C      -7.803921      0.843564      0.787813
  C      -7.092949     -0.020295      1.623341
  F      -7.681419     -1.167615      1.981986
  C      -5.827146      0.292796      2.113754
  C      -5.094332     -0.646187      2.998868
  O      -5.224127     -1.847487      2.960389
  N      -4.184254     -0.054179      3.863871
  C      -3.459666     -0.827877      4.703350
  C      -5.275997      1.506023      1.695505
  C      -6.652704     10.578824     -1.400076
  C      -6.708312      9.280259     -0.626746
  O      -7.498217      8.379651     -0.955889
  C      -5.805542      9.114538      0.552160
  C      -4.853175     10.065769      0.914628
  C      -4.041449      9.847075      2.019509
  C      -4.170944      8.672083      2.756274
  F      -3.367649      8.530852      3.826323
  C      -5.105381      7.693916      2.431653
  C      -5.314912      6.375879      3.129788
  O      -6.401976      5.787555      2.971429
  N      -4.236506      5.899963      3.867784
  C      -4.212863      4.583086      3.982595
  C      -5.918216      7.958215      1.326765
  C     -13.035976     -1.325428      2.079568
  C     -11.923714     -1.459496      3.086470
  O     -11.764123     -2.506423      3.710143
  C     -11.015656     -0.302610      3.311443
  C     -11.151626      0.916774      2.622093
  C     -10.255654      1.978829      2.849313
  C      -9.207018      1.791583      3.764470
  F      -8.365170      2.837891      3.952449
  C      -9.033398      0.582005      4.491928
  C      -7.954519      0.360000      5.532275
  O      -8.165733     -0.370514      6.474446
  N      -6.764469      0.994303      5.275242
  C      -6.106619      1.474080      6.307568
  C      -9.962544     -0.455100      4.253996
  H      -6.896882      4.983111     -0.028624
  H      -5.290926      5.478911     -0.664247
  H      -6.216772      4.136175     -1.453852
  H      -7.797363      2.726520     -0.249004
  H      -8.808319      0.559801      0.477656
  H      -3.500854     -1.927715      4.728438
  H      -4.273908      1.782007      2.009403
  H      -6.821262     11.441987     -0.740383
  H      -5.665774     10.713814     -1.859372
  H      -7.420812     10.555310     -2.183257
  H      -4.741381     10.983221      0.340914
  H      -3.305177     10.573772      2.328523
  H      -4.926848      3.964567      3.416204
  H      -6.663399      7.220846      1.066500
  H     -13.612300     -2.242807      2.068675
  H     -12.622868     -1.132526      1.078809
  H     -13.701895     -0.479421      2.328265
  H     -11.955309      1.054679      1.906184
  H     -10.337093      2.924536      2.342741
  H      -6.625935      1.570562      7.281856
  H      -9.854278     -1.394063      4.797804
  N      -2.155384      1.969749      3.155935
  H      -1.867820      1.226655      2.513957
  H      -1.863373      2.869014      2.774459
89
Coordinates from ORCA-job orca E -6670.048200673232
  N      -2.721117     -0.028056      5.455708
  Mo     -3.348510      1.773102      4.698368
  N      -4.860344      1.926347      6.233517
  C      -4.435532      2.763332      7.349328
  C      -3.001196      2.411621      7.720214
  N      -2.130116      2.286526      6.501988
  C      -1.126554      1.181867      6.688058
  C      -1.817379     -0.180997      6.563562
  C      -1.433286      3.572410      6.154509
  C      -2.410124      4.597970      5.593310
  N      -3.338347      3.897381      4.711688
  H      -1.066667     -0.970736      6.395397
  H      -2.374680     -0.443094      7.480322
  H      -0.388517      1.286847      5.882184
  H      -0.613375      1.298758      7.656130
  H      -2.958107      5.124009      6.392786
  H      -1.853257      5.376501      5.044377
  H      -0.906843      3.957772      7.043432
  H      -0.688525      3.317206      5.389341
  H      -5.079582      2.612751      8.232235
  H      -4.517488      3.826326      7.070628
  H      -3.000195      1.433824      8.219537
  H      -2.555589      3.149377      8.406547
  C      -5.943771      4.594051     -0.482226
  C      -5.251195      3.637139      0.426585
  O      -4.102220      3.878557      0.826343
  C      -5.941940      2.373449      0.826915
  C      -7.234686      2.028200      0.391070
  C      -7.810193      0.819896      0.774712
  C      -7.103053     -0.038797      1.605438
  F      -7.703377     -1.189056      1.962433
  C      -5.819305      0.280257      2.096498
  C      -5.080361     -0.655042      2.991121
  O      -5.230026     -1.875242      2.946532
  N      -4.166196     -0.061280      3.863077
  C      -3.443170     -0.829611      4.704991
  C      -5.261813      1.492849      1.675527
  C      -6.700545     10.587009     -1.348020
  C      -6.706552      9.283136     -0.620596
  O      -7.477130      8.376118     -0.974926
  C      -5.795186      9.114518      0.554168
  C      -4.829415     10.071984      0.921385
  C      -4.006483      9.850364      2.019413
  C      -4.141707      8.668539      2.748400
  F      -3.329442      8.524273      3.815081
  C      -5.094822      7.684811      2.422145
  C      -5.313347      6.361688      3.119861
  O      -6.402480      5.778448      2.974365
  N      -4.243802      5.892279      3.859972
  C      -4.211618      4.577063      3.976115
  C      -5.913002      7.950662      1.320301
  C     -13.044699     -1.314776      2.096437
  C     -11.932604     -1.468912      3.120715
  O     -11.795880     -2.510109      3.744338
  C     -11.011148     -0.304511      3.335825
  C     -11.146390      0.919885      2.624755
  C     -10.242288      1.960972      2.847110
  C      -9.199808      1.781756      3.756243
  F      -8.345343      2.811172      3.939895
  C      -9.046518      0.616793      4.470967
  C      -7.965183      0.397321      5.503245
  O      -8.184638     -0.337998      6.482066
  N      -6.773892      1.003183      5.250342
  C      -6.115348      1.477186      6.281836
  C      -9.977426     -0.418390      4.252685
  H      -6.875336      4.945462     -0.046799
  H      -5.303738      5.455331     -0.660534
  H      -6.186248      4.101965     -1.426208
  H      -7.798371      2.700867     -0.252173
  H      -8.817771      0.536090      0.464167
  H      -3.478758     -1.919272      4.734873
  H      -4.250732      1.771117      1.987009
  H      -6.892197     11.408359     -0.661851
  H      -5.726630     10.769378     -1.794545
  H      -7.466349     10.563646     -2.135353
  H      -4.714975     10.994303      0.353405
  H      -3.256794     10.580548      2.330413
  H      -4.918149      3.952290      3.410211
  H      -6.674320      7.208058      1.059444
  H     -13.643528     -2.226398      2.081089
  H     -12.634042     -1.140235      1.091231
  H     -13.684897     -0.451178      2.336753
  H     -11.968735      1.085877      1.883206
  H     -10.320993      2.909369      2.323961
  H      -6.637510      1.582071      7.250809
  H      -9.882252     -1.342749      4.803009
  N      -2.143507      1.975095      3.148503
  H      -1.858012      1.235024      2.501978
  H      -1.853495      2.878904      2.767636
89
Coordinates from ORCA-job orca E -6670.046931998643
  N      -2.694406     -0.027726      5.461747
  Mo     -3.339047      1.770224      4.693623
  N      -4.852891      1.917513      6.224152
  C      -4.435408      2.764078      7.338815
  C      -2.995851      2.425122      7.715726
  N      -2.122637      2.302941      6.498681
  C      -1.106724      1.204770      6.691556
  C      -1.788974     -0.169083      6.573007
  C      -1.435966      3.597999      6.146206
  C      -2.427139      4.614567      5.581712
  N      -3.350329      3.900330      4.701561
  H      -1.029107     -0.956516      6.409801
  H      -2.346459     -0.432050      7.490791
  H      -0.368463      1.312939      5.886156
  H      -0.593173      1.331361      7.661974
  H      -2.981199      5.138076      6.380204
  H      -1.878021      5.399398      5.029994
  H      -0.911301      3.993184      7.035419
  H      -0.687895      3.347317      5.382177
  H      -5.080322      2.611894      8.221046
  H      -4.525716      3.828135      7.054632
  H      -2.986646      1.447900      8.220182
  H      -2.556141      3.171534      8.400107
  C      -6.021569      4.579613     -0.500428
  C      -5.256931      3.620686      0.411244
  O      -4.106847      3.869610      0.808655
  C      -5.936909      2.354140      0.817609
  C      -7.229500      2.010347      0.384551
  C      -7.802737      0.799064      0.766751
  C      -7.096000     -0.062904      1.591349
  F      -7.696494     -1.217702      1.945946
  C      -5.810360      0.258479      2.082953
  C      -5.063750     -0.679112      2.979557
  O      -5.221308     -1.918569      2.930198
  N      -4.144885     -0.076069      3.859548
  C      -3.411722     -0.841490      4.709996
  C      -5.256286      1.473562      1.662469
  C      -6.593937     10.632438     -1.390489
  C      -6.658763      9.301984     -0.639549
  O      -7.382344      8.396291     -1.024656
  C      -5.803343      9.120741      0.567714
  C      -4.860894     10.085246      0.971161
  C      -4.068552      9.855831      2.089841
  C      -4.204999      8.661700      2.803364
  F      -3.415223      8.510175      3.888446
  C      -5.135380      7.671147      2.441807
  C      -5.337233      6.342022      3.119872
  O      -6.397539      5.749062      2.951580
  N      -4.272740      5.882788      3.858527
  C      -4.229595      4.568761      3.968054
  C      -5.929882      7.943388      1.321714
  C     -13.062930     -1.258372      2.113241
  C     -11.959368     -1.422184      3.140317
  O     -11.840495     -2.477141      3.768767
  C     -11.018809     -0.281877      3.353178
  C     -11.137934      0.910106      2.648856
  C     -10.240830      1.930566      2.846811
  C      -9.202295      1.749933      3.744847
  F      -8.356724      2.782559      3.899968
  C      -9.035288      0.556550      4.493982
  C      -7.962855      0.339950      5.518427
  O      -8.212219     -0.392593      6.511496
  N      -6.756852      0.971026      5.243882
  C      -6.104433      1.457544      6.269662
  C      -9.976212     -0.426873      4.277013
  H      -6.973366      4.915295     -0.018340
  H      -5.387733      5.454596     -0.710076
  H      -6.295150      4.091300     -1.457111
  H      -7.793034      2.686254     -0.253714
  H      -8.805504      0.518050      0.457812
  H      -3.438523     -1.939238      4.744338
  H      -4.249346      1.753678      1.973624
  H      -6.815570     11.490031     -0.722186
  H      -5.570911     10.792199     -1.801003
  H      -7.313041     10.619683     -2.212399
  H      -4.738626     11.016729      0.410879
  H      -3.334618     10.590204      2.426780
  H      -4.928220      3.937127      3.402307
  H      -6.668371      7.196427      1.030661
  H     -13.682644     -2.176724      2.098158
  H     -12.631142     -1.092882      1.111600
  H     -13.693321     -0.390165      2.339027
  H     -11.937578      1.039229      1.944641
  H     -10.323475      2.889866      2.304843
  H      -6.630058      1.559144      7.238011
  H      -9.881692     -1.360909      4.846534
  N      -2.140507      1.983763      3.135712
  H      -1.851275      1.243975      2.487612
  H      -1.860184      2.892845      2.751322
89
Coordinates from ORCA-job orca E -6670.050337801239
  N      -2.720525     -0.024832      5.464358
  Mo     -3.332607      1.773449      4.695464
  N      -4.849527      1.941708      6.220777
  C      -4.429200      2.781654      7.337055
  C      -3.003999      2.423314      7.716572
  N      -2.127885      2.286913      6.503366
  C      -1.135176      1.179950      6.699719
  C      -1.827945     -0.174434      6.576618
  C      -1.426557      3.561864      6.152425
  C      -2.392079      4.587803      5.584713
  N      -3.320204      3.892706      4.702318
  H      -1.082814     -0.965288      6.412790
  H      -2.388024     -0.428076      7.490346
  H      -0.393884      1.273475      5.897859
  H      -0.631344      1.298700      7.670947
  H      -2.938490      5.118037      6.382436
  H      -1.831010      5.358122      5.035140
  H      -0.903548      3.946802      7.041300
  H      -0.682877      3.297492      5.389752
  H      -5.077519      2.638520      8.218246
  H      -4.504081      3.841321      7.054083
  H      -3.012517      1.451239      8.218597
  H      -2.560663      3.159417      8.403274
  C      -5.991979      4.591551     -0.484901
  C      -5.270291      3.631810      0.432967
  O      -4.132613      3.878991      0.833060
  C      -5.948863      2.360018      0.839424
  C      -7.236993      2.011398      0.404391
  C      -7.802141      0.801131      0.789443
  C      -7.080543     -0.058803      1.618224
  F      -7.671072     -1.210194      1.977000
  C      -5.799180      0.262841      2.106315
  C      -5.049149     -0.670621      2.996577
  O      -5.172781     -1.885731      2.956205
  N      -4.152488     -0.070132      3.866403
  C      -3.442453     -0.832194      4.718141
  C      -5.258328      1.478959      1.687354
  C      -6.688422     10.590997     -1.352308
  C      -6.736939      9.277079     -0.598982
  O      -7.478704      8.374699     -0.965782
  C      -5.827673      9.109715      0.577179
  C      -4.869763     10.071407      0.951632
  C      -4.032725      9.852520      2.043746
  C      -4.144282      8.670223      2.758830
  F      -3.316193      8.529318      3.819290
  C      -5.090744      7.682815      2.426137
  C      -5.291619      6.360986      3.111458
  O      -6.376080      5.773157      2.965570
  N      -4.214944      5.894626      3.844921
  C      -4.188487      4.578197      3.962899
  C      -5.923421      7.945419      1.330543
  C     -13.042677     -1.280119      2.085791
  C     -11.934276     -1.426175      3.103079
  O     -11.791795     -2.472819      3.729977
  C     -11.012658     -0.277476      3.319262
  C     -11.146551      0.922466      2.619622
  C     -10.251851      1.960313      2.829233
  C      -9.209676      1.792046      3.727751
  F      -8.371335      2.839463      3.891303
  C      -9.035292      0.599117      4.468633
  C      -7.957786      0.386447      5.500257
  O      -8.183157     -0.349323      6.470796
  N      -6.759398      1.007964      5.236475
  C      -6.105054      1.493661      6.264750
  C      -9.963704     -0.418677      4.250016
  H      -6.930287      4.915623     -0.043278
  H      -5.369102      5.471886     -0.673540
  H      -6.230345      4.110123     -1.430445
  H      -7.810262      2.685648     -0.237307
  H      -8.809082      0.515291      0.480938
  H      -3.485737     -1.926598      4.756645
  H      -4.253293      1.760692      1.998646
  H      -6.877308     11.451124     -0.679365
  H      -5.683318     10.742442     -1.797838
  H      -7.441225     10.569366     -2.148751
  H      -4.770189     10.994342      0.392223
  H      -3.285621     10.586259      2.358129
  H      -4.901130      3.958875      3.397123
  H      -6.673215      7.200923      1.062331
  H     -13.638705     -2.198875      2.070142
  H     -12.624550     -1.098090      1.081622
  H     -13.687039     -0.426536      2.325699
  H     -11.954353      1.057211      1.907412
  H     -10.338070      2.906733      2.304163
  H      -6.630228      1.603636      7.230737
  H      -9.854913     -1.361114      4.814932
  N      -2.145574      1.955990      3.139639
  H      -1.880486      1.212923      2.490986
  H      -1.850082      2.850008      2.754856
89
Coordinates from ORCA-job orca E -6670.046427011544
  N      -2.702657     -0.022835      5.463240
  Mo     -3.350362      1.772878      4.705121
  N      -4.852419      1.911555      6.246898
  C      -4.426791      2.748404      7.359689
  C      -2.986192      2.409809      7.718497
  N      -2.121665      2.294608      6.495392
  C      -1.105790      1.198213      6.676751
  C      -1.788016     -0.168880      6.562874
  C      -1.438002      3.585775      6.138615
  C      -2.429455      4.603784      5.588170
  N      -3.363795      3.899590      4.716295
  H      -1.032249     -0.952783      6.388920
  H      -2.335099     -0.434402      7.485590
  H      -0.373834      1.308817      5.864336
  H      -0.585925      1.319615      7.637877
  H      -2.972204      5.124224      6.392573
  H      -1.883581      5.386810      5.034373
  H      -0.905259      3.974166      7.020012
  H      -0.699098      3.336353      5.366980
  H      -5.063738      2.588868      8.245948
  H      -4.519271      3.810880      7.084795
  H      -2.972003      1.430426      8.217104
  H      -2.542451      3.150096      8.400808
  C      -6.027482      4.582747     -0.478691
  C      -5.290728      3.622071      0.423925
  O      -4.167783      3.870064      0.817832
  C      -5.975514      2.354449      0.833536
  C      -7.259350      1.999237      0.402848
  C      -7.822764      0.788289      0.796437
  C      -7.104914     -0.063426      1.629556
  F      -7.687037     -1.215842      1.994063
  C      -5.836499      0.265049      2.113986
  C      -5.092100     -0.663875      3.004608
  O      -5.218544     -1.878417      2.961036
  N      -4.171695     -0.061862      3.873479
  C      -3.431172     -0.831257      4.716948
  C      -5.290710      1.480392      1.686658
  C      -6.591209     10.613247     -1.403766
  C      -6.653994      9.305918     -0.635995
  O      -7.419943      8.406647     -0.983802
  C      -5.778672      9.131700      0.556583
  C      -4.816630     10.082468      0.923498
  C      -4.023783      9.856362      2.036495
  C      -4.183326      8.673791      2.778859
  F      -3.394049      8.525391      3.856340
  C      -5.128033      7.695994      2.450762
  C      -5.353109      6.374355      3.154307
  O      -6.437071      5.788777      2.996621
  N      -4.278229      5.897269      3.887596
  C      -4.246275      4.582057      3.992399
  C      -5.921647      7.967260      1.336729
  C     -13.027186     -1.315441      2.075825
  C     -11.913327     -1.473891      3.088125
  O     -11.770037     -2.523484      3.700678
  C     -10.994967     -0.311759      3.316868
  C     -11.131178      0.941651      2.616905
  C     -10.223352      1.988949      2.858740
  C      -9.173645      1.773386      3.782723
  F      -8.314227      2.790707      3.992437
  C      -9.026038      0.591625      4.478461
  C      -7.950875      0.363156      5.509064
  O      -8.170216     -0.373699      6.457798
  N      -6.760918      0.981520      5.263676
  C      -6.106585      1.453187      6.300410
  C      -9.962522     -0.440077      4.234941
  H      -6.974411      4.930769      0.006963
  H      -5.376730      5.443574     -0.669082
  H      -6.309034      4.096192     -1.452530
  H      -7.830566      2.666668     -0.243553
  H      -8.828772      0.493902      0.492273
  H      -3.462726     -1.932296      4.747917
  H      -4.286614      1.768516      1.994789
  H      -6.786966     11.462774     -0.748097
  H      -5.601156     10.761820     -1.831741
  H      -7.331236     10.594951     -2.206208
  H      -4.678646     11.005043      0.342616
  H      -3.276220     10.581484      2.348161
  H      -4.956539      3.961394      3.425824
  H      -6.675447      7.229966      1.071731
  H     -13.616250     -2.225241      2.057362
  H     -12.615140     -1.123993      1.075687
  H     -13.682545     -0.456785      2.329557
  H     -11.946650      1.113829      1.881095
  H     -10.301083      2.954466      2.349126
  H      -6.628531      1.548202      7.274158
  H      -9.873104     -1.358600      4.759331
  N      -2.191251      1.991652      3.123734
  H      -1.927738      1.255246      2.459631
  H      -1.916124      2.900616      2.737434
89
Coordinates from ORCA-job orca E -6670.050913340542
  N      -2.686349     -0.024252      5.471185
  Mo     -3.329398      1.770982      4.698291
  N      -4.849478      1.914999      6.225287
  C      -4.431567      2.761645      7.340196
  C      -2.989963      2.429181      7.716221
  N      -2.114196      2.306978      6.499878
  C      -1.097160      1.211538      6.694738
  C      -1.778066     -0.163360      6.579983
  C      -1.429484      3.602249      6.143491
  C      -2.421165      4.617439      5.579329
  N      -3.347505      3.901654      4.702755
  H      -1.018326     -0.950086      6.416106
  H      -2.332739     -0.425827      7.500439
  H      -0.359609      1.319708      5.887558
  H      -0.582795      1.340936      7.663798
  H      -2.972908      5.143182      6.378654
  H      -1.873100      5.401320      5.024614
  H      -0.902816      3.999636      7.030087
  H      -0.683112      3.350442      5.376855
  H      -5.075174      2.606962      8.223364
  H      -4.525909      3.825134      7.056969
  H      -2.977016      1.452702      8.223273
  H      -2.553185      3.179048      8.399177
  C      -6.039445      4.552040     -0.456766
  C      -5.317784      3.596639      0.434378
  O      -4.171202      3.844178      0.818606
  C      -5.986140      2.321991      0.839783
  C      -7.273497      1.952026      0.411427
  C      -7.818455      0.730359      0.798536
  C      -7.091347     -0.114967      1.626019
  F      -7.661431     -1.280252      1.986400
  C      -5.816549      0.231435      2.112563
  C      -5.056601     -0.689036      3.008450
  O      -5.199146     -1.918265      2.968707
  N      -4.141128     -0.078414      3.878195
  C      -3.406500     -0.836813      4.726517
  C      -5.286288      1.454928      1.686008
  C      -6.632201     10.638223     -1.354309
  C      -6.658150      9.327901     -0.627234
  O      -7.430836      8.430582     -0.986551
  C      -5.769580      9.143407      0.559430
  C      -4.812963     10.094953      0.948088
  C      -4.012382      9.860117      2.058868
  C      -4.159273      8.671268      2.779452
  F      -3.367518      8.514748      3.858484
  C      -5.102397      7.692856      2.430536
  C      -5.329548      6.365781      3.117601
  O      -6.417859      5.786300      2.953231
  N      -4.263390      5.888399      3.858358
  C      -4.227565      4.573186      3.970714
  C      -5.900370      7.971454      1.317168
  C     -13.057710     -1.267258      2.066044
  C     -11.949860     -1.426059      3.090282
  O     -11.820143     -2.475357      3.716839
  C     -11.018004     -0.274929      3.307423
  C     -11.135330      0.930008      2.607335
  C     -10.233246      1.972470      2.822092
  C      -9.194091      1.786157      3.732432
  F      -8.340370      2.818387      3.911188
  C      -9.035113      0.590055      4.467605
  C      -7.958574      0.361690      5.505387
  O      -8.191034     -0.361229      6.481267
  N      -6.760312      0.977516      5.242961
  C      -6.103283      1.458457      6.272205
  C      -9.978991     -0.414168      4.236044
  H      -6.976704      4.893002      0.009590
  H      -5.402779      5.423176     -0.644834
  H      -6.300845      4.060060     -1.405952
  H      -7.852079      2.614547     -0.228523
  H      -8.814876      0.426115      0.492121
  H      -3.433807     -1.929250      4.764290
  H      -4.281992      1.755503      1.993986
  H      -6.825815     11.460176     -0.669713
  H      -5.649086     10.814423     -1.790505
  H      -7.387650     10.624540     -2.149575
  H      -4.690032     11.022507      0.386781
  H      -3.271874     10.584836      2.387461
  H      -4.932564      3.945170      3.407837
  H      -6.654959      7.233306      1.038352
  H     -13.663128     -2.177773      2.051717
  H     -12.637896     -1.095159      1.065424
  H     -13.698471     -0.401117      2.301856
  H     -11.931612      1.059099      1.896041
  H     -10.305743      2.918603      2.298715
  H      -6.627205      1.561503      7.241661
  H      -9.886320     -1.349199      4.795409
  N      -2.167670      1.981985      3.111565
  H      -1.908400      1.244605      2.448060
  H      -1.892529      2.891170      2.720757
89
Coordinates from ORCA-job orca E -6670.048327699424
  N      -2.706077     -0.023098      5.474643
  Mo     -3.316476      1.771876      4.692660
  N      -4.845153      1.943601      6.201956
  C      -4.432711      2.786680      7.319889
  C      -3.009691      2.433602      7.711669
  N      -2.124481      2.294153      6.506104
  C      -1.129916      1.190297      6.713874
  C      -1.818993     -0.164610      6.592714
  C      -1.425575      3.568167      6.154362
  C      -2.392088      4.588844      5.579369
  N      -3.315681      3.889930      4.695008
  H      -1.073830     -0.955126      6.438666
  H      -2.382595     -0.411673      7.503186
  H      -0.384554      1.280900      5.916666
  H      -0.631259      1.315471      7.686941
  H      -2.942860      5.120143      6.372962
  H      -1.831498      5.358300      5.030700
  H      -0.907201      3.958222      7.043998
  H      -0.677574      3.302697      5.397301
  H      -5.086186      2.644352      8.196771
  H      -4.508337      3.845048      7.034546
  H      -3.018117      1.464820      8.218111
  H      -2.574107      3.174661      8.397384
  C      -6.055018      4.560824     -0.495776
  C      -5.270472      3.597763      0.414418
  O      -4.124332      3.854193      0.805980
  C      -5.932103      2.323657      0.826332
  C      -7.223000      1.968613      0.396660
  C      -7.784015      0.756556      0.787034
  C      -7.058439     -0.097941      1.617226
  F      -7.652321     -1.249795      1.982249
  C      -5.773053      0.231803      2.102566
  C      -5.023676     -0.692864      3.000191
  O      -5.151508     -1.914490      2.967001
  N      -4.130790     -0.081474      3.868473
  C      -3.422238     -0.838274      4.727708
  C      -5.234640      1.449342      1.676547
  C      -6.666537     10.616534     -1.348322
  C      -6.727122      9.286800     -0.598352
  O      -7.448504      8.380298     -0.986714
  C      -5.836591      9.113609      0.591598
  C      -4.894076     10.082033      0.987242
  C      -4.066028      9.860567      2.086632
  C      -4.169444      8.670332      2.788188
  F      -3.346809      8.527636      3.855224
  C      -5.100565      7.676162      2.434897
  C      -5.283480      6.348967      3.104765
  O      -6.350494      5.753753      2.954022
  N      -4.210538      5.890313      3.838489
  C      -4.183511      4.573737      3.953797
  C      -5.926940      7.940639      1.333053
  C     -13.050949     -1.236647      2.095298
  C     -11.945608     -1.397146      3.115134
  O     -11.817627     -2.448305      3.738890
  C     -11.008940     -0.260742      3.331169
  C     -11.137465      0.947254      2.623291
  C     -10.232757      1.957116      2.833805
  C      -9.194393      1.781543      3.725571
  F      -8.355727      2.822301      3.879690
  C      -9.029640      0.600078      4.461036
  C      -7.959349      0.394000      5.476744
  O      -8.205083     -0.343150      6.460020
  N      -6.751845      1.018135      5.207988
  C      -6.101126      1.502313      6.236668
  C      -9.959908     -0.411716      4.257702
  H      -6.999175      4.869051     -0.022870
  H      -5.444677      5.444640     -0.698629
  H      -6.316093      4.091814     -1.449993
  H      -7.804760      2.639304     -0.244542
  H      -8.796834      0.466727      0.483497
  H      -3.463223     -1.936451      4.773317
  H      -4.232842      1.738279      1.987123
  H      -6.873895     11.483879     -0.673777
  H      -5.644501     10.770917     -1.777175
  H      -7.402465     10.600146     -2.159954
  H      -4.797997     11.011700      0.436308
  H      -3.329042     10.599434      2.415814
  H      -4.895603      3.955174      3.386331
  H      -6.662679      7.191217      1.048707
  H     -13.663094     -2.158515      2.074505
  H     -12.624202     -1.056147      1.092204
  H     -13.682601     -0.379159      2.332848
  H     -11.959179      1.114279      1.894408
  H     -10.318079      2.916455      2.298525
  H      -6.630400      1.614325      7.200460
  H      -9.859610     -1.347513      4.824529
  N      -2.151752      1.954713      3.121989
  H      -1.903760      1.211605      2.466995
  H      -1.862582      2.847345      2.732298
89
Coordinates from ORCA-job orca E -6670.051046022340
  N      -2.686271     -0.015817      5.463778
  Mo     -3.328317      1.776689      4.701445
  N      -4.848212      1.909262      6.224992
  C      -4.431087      2.747877      7.342131
  C      -2.992293      2.415056      7.711424
  N      -2.115477      2.301744      6.495582
  C      -1.099429      1.208314      6.683516
  C      -1.777714     -0.160942      6.566365
  C      -1.432693      3.592866      6.141887
  C      -2.422280      4.608136      5.587690
  N      -3.351031      3.901839      4.711775
  H      -1.018645     -0.943477      6.394460
  H      -2.329458     -0.428654      7.486658
  H      -0.362826      1.319758      5.875865
  H      -0.585471      1.332193      7.647914
  H      -2.970396      5.126868      6.390803
  H      -1.875700      5.392610      5.036581
  H      -0.905156      3.982351      7.025431
  H      -0.689117      3.344764      5.373346
  H      -5.073368      2.584698      8.224393
  H      -4.526046      3.810257      7.067810
  H      -2.979500      1.437766      8.210291
  H      -2.557502      3.157252      8.397002
  C      -6.031841      4.565303     -0.487566
  C      -5.305514      3.617901      0.424943
  O      -4.167418      3.881186      0.814223
  C      -5.981963      2.341586      0.839144
  C      -7.257318      1.974938      0.399911
  C      -7.810871      0.759809      0.786690
  C      -7.088120     -0.085882      1.621345
  F      -7.662486     -1.243629      1.978206
  C      -5.815531      0.254753      2.113608
  C      -5.050554     -0.666894      3.007352
  O      -5.156861     -1.884309      2.966076
  N      -4.140702     -0.059009      3.875468
  C      -3.407044     -0.820760      4.716798
  C      -5.290569      1.475189      1.693460
  C      -6.571895     10.611433     -1.391298
  C      -6.668059      9.290768     -0.613504
  O      -7.402073      8.386933     -0.984277
  C      -5.800551      9.120318      0.584556
  C      -4.840316     10.081672      0.963240
  C      -4.039188      9.860902      2.074095
  C      -4.186064      8.676665      2.802526
  F      -3.387098      8.533984      3.878584
  C      -5.131217      7.689145      2.463916
  C      -5.346199      6.366698      3.155720
  O      -6.419077      5.777924      2.993197
  N      -4.270374      5.896871      3.882293
  C      -4.231743      4.581500      3.985093
  C      -5.932329      7.953912      1.351372
  C     -13.052824     -1.288159      2.100480
  C     -11.938933     -1.439736      3.112032
  O     -11.797167     -2.484629      3.736649
  C     -11.017616     -0.280362      3.318841
  C     -11.149786      0.926295      2.613899
  C     -10.254039      1.968646      2.822998
  C      -9.206883      1.785410      3.729249
  F      -8.357220      2.813105      3.906045
  C      -9.040876      0.603734      4.460723
  C      -7.955576      0.372481      5.502223
  O      -8.173937     -0.361025      6.479455
  N      -6.759037      0.977552      5.238637
  C      -6.102875      1.452922      6.271278
  C      -9.975701     -0.408301      4.239167
  H      -6.966067      4.895143     -0.032854
  H      -5.398652      5.445435     -0.685319
  H      -6.285515      4.067935     -1.433866
  H      -7.826301      2.637560     -0.248492
  H      -8.805022      0.458886      0.472982
  H      -3.436201     -1.912814      4.747533
  H      -4.292868      1.772284      2.007708
  H      -6.776467     11.492850     -0.740016
  H      -5.546181     10.742765     -1.812147
  H      -7.293697     10.593958     -2.207705
  H      -4.709341     11.005420      0.390727
  H      -3.289653     10.593985      2.391629
  H      -4.941194      3.960106      3.416928
  H      -6.680970      7.209941      1.077678
  H     -13.648925     -2.203411      2.090736
  H     -12.638736     -1.106301      1.093545
  H     -13.699721     -0.431600      2.344771
  H     -11.956506      1.061304      1.900800
  H     -10.338223      2.920135      2.298624
  H      -6.626317      1.552682      7.242018
  H      -9.873378     -1.341832      4.799548
  N      -2.198577      1.990451      3.099892
  H      -1.963323      1.256526      2.425905
  H      -1.925399      2.895146      2.707924
89
Coordinates from ORCA-job orca E -6670.048468659525
  N      -2.683945     -0.024510      5.496697
  Mo     -3.311976      1.767734      4.706999
  N      -4.841052      1.931101      6.220384
  C      -4.424601      2.781304      7.334327
  C      -2.989798      2.443000      7.722054
  N      -2.106944      2.306574      6.512600
  C      -1.099568      1.208945      6.721518
  C      -1.783610     -0.159447      6.610408
  C      -1.415404      3.591329      6.150875
  C      -2.395613      4.607607      5.576373
  N      -3.323578      3.894843      4.700540
  H      -1.029441     -0.949054      6.454687
  H      -2.341364     -0.411099      7.528632
  H      -0.358361      1.305682      5.918447
  H      -0.592006      1.343301      7.693168
  H      -2.945230      5.141259      6.371511
  H      -1.842156      5.382268      5.019283
  H      -0.890283      3.991340      7.037349
  H      -0.669361      3.328076      5.388554
  H      -5.072478      2.635800      8.215480
  H      -4.512096      3.842152      7.044465
  H      -2.985089      1.471755      8.235396
  H      -2.555193      3.194621      8.403697
  C      -6.116099      4.538395     -0.432411
  C      -5.346739      3.573288      0.435062
  O      -4.208616      3.824144      0.809079
  C      -5.995642      2.292712      0.840092
  C      -7.282021      1.906989      0.420207
  C      -7.813481      0.678488      0.816253
  C      -7.076918     -0.155344      1.644801
  F      -7.638193     -1.325586      2.017562
  C      -5.808082      0.205940      2.122843
  C      -5.050815     -0.705360      3.021549
  O      -5.190546     -1.936808      2.983179
  N      -4.135467     -0.085105      3.892196
  C      -3.406297     -0.843634      4.753824
  C      -5.285218      1.434282      1.686239
  C      -6.692444     10.631841     -1.322278
  C      -6.692119      9.332756     -0.608622
  O      -7.470807      8.439717     -0.966741
  C      -5.774558      9.149411      0.562267
  C      -4.819789     10.099232      0.946446
  C      -3.997314      9.863302      2.045120
  C      -4.124188      8.673841      2.758928
  F      -3.318123      8.515998      3.830017
  C      -5.066658      7.696990      2.415151
  C      -5.287883      6.368764      3.101177
  O      -6.386338      5.791496      2.950281
  N      -4.220450      5.887965      3.841915
  C      -4.197790      4.572407      3.962825
  C      -5.882766      7.976381      1.312064
  C     -13.047238     -1.229755      2.013442
  C     -11.938835     -1.401587      3.041259
  O     -11.814778     -2.453489      3.661734
  C     -10.999395     -0.262043      3.275374
  C     -11.108856      0.961293      2.580519
  C     -10.197924      2.006615      2.813291
  C      -9.161526      1.804373      3.733957
  F      -8.301314      2.835687      3.931740
  C      -9.016220      0.600549      4.454517
  C      -7.951320      0.378357      5.485342
  O      -8.194905     -0.342007      6.442734
  N      -6.750124      0.999244      5.232111
  C      -6.096563      1.484888      6.261132
  C      -9.965729     -0.409758      4.208579
  H      -7.062866      4.862715      0.072913
  H      -5.492789      5.410824     -0.617253
  H      -6.397976      4.067590     -1.398995
  H      -7.874201      2.561888     -0.218177
  H      -8.812191      0.359929      0.518109
  H      -3.441626     -1.944582      4.801495
  H      -4.282968      1.749129      1.989912
  H      -6.877661     11.429349     -0.629741
  H      -5.737079     10.823113     -1.769063
  H      -7.467211     10.613820     -2.104491
  H      -4.715788     11.027056      0.393388
  H      -3.259358     10.586298      2.370849
  H      -4.911437      3.950219      3.404456
  H      -6.640319      7.237381      1.038071
  H     -13.652996     -2.131553      1.991803
  H     -12.631260     -1.053572      1.016100
  H     -13.687166     -0.357688      2.255981
  H     -11.903815      1.105013      1.859884
  H     -10.261453      2.955728      2.299494
  H      -6.623184      1.595284      7.226456
  H      -9.884759     -1.340852      4.753128
  N      -2.180017      1.956433      3.103426
  H      -1.950332      1.213687      2.435897
  H      -1.902977      2.858144      2.704699
89
Coordinates from ORCA-job orca E -6670.049624476887
  N      -2.652816     -0.025012      5.476828
  Mo     -3.312412      1.764258      4.695566
  N      -4.842111      1.898728      6.206223
  C      -4.432535      2.753654      7.322833
  C      -2.989616      2.435064      7.706482
  N      -2.104787      2.317814      6.496481
  C      -1.075682      1.231254      6.700608
  C      -1.741119     -0.150584      6.587400
  C      -1.431772      3.617766      6.135047
  C      -2.434847      4.622326      5.568013
  N      -3.357352      3.896503      4.693466
  H      -0.970740     -0.927941      6.424787
  H      -2.292722     -0.417883      7.505768
  H      -0.333905      1.340587      5.897644
  H      -0.565796      1.369752      7.671165
  H      -2.991843      5.144218      6.366291
  H      -1.894673      5.410450      5.012812
  H      -0.906841      4.023404      7.019745
  H      -0.682660      3.368612      5.371170
  H      -5.077393      2.595145      8.203876
  H      -4.535311      3.816113      7.037716
  H      -2.970513      1.459353      8.214534
  H      -2.564599      3.190521      8.390573
  C      -6.095213      4.516804     -0.411456
  C      -5.356956      3.560968      0.470927
  O      -4.208898      3.811854      0.842596
  C      -6.009586      2.283234      0.877380
  C      -7.307714      1.908338      0.458578
  C      -7.833455      0.684354      0.844916
  C      -7.073809     -0.160732      1.662388
  F      -7.627939     -1.327036      2.023810
  C      -5.789880      0.188826      2.138262
  C      -5.002157     -0.729934      3.021821
  O      -5.110756     -1.955347      2.983124
  N      -4.105826     -0.107269      3.880942
  C      -3.366424     -0.852570      4.738436
  C      -5.281098      1.416481      1.714716
  C      -6.555681     10.679304     -1.407634
  C      -6.632250      9.360544     -0.648351
  O      -7.408307      8.463981     -1.010759
  C      -5.774309      9.166911      0.559251
  C      -4.834535     10.114349      0.964145
  C      -4.056989      9.871406      2.090025
  C      -4.205390      8.678264      2.807380
  F      -3.433978      8.515194      3.898490
  C      -5.129814      7.702978      2.441323
  C      -5.349811      6.370208      3.117346
  O      -6.448018      5.794407      2.950757
  N      -4.275506      5.883213      3.854431
  C      -4.241314      4.567141      3.962187
  C      -5.910942      7.990505      1.316295
  C     -13.053982     -1.221371      2.049177
  C     -11.953151     -1.383978      3.053979
  O     -11.820382     -2.458743      3.652371
  C     -11.016386     -0.249580      3.294302
  C     -11.141458      0.980292      2.622399
  C     -10.230124      1.994045      2.857166
  C      -9.184615      1.776679      3.747789
  F      -8.336292      2.805484      3.932016
  C      -9.024326      0.571248      4.447574
  C      -7.947282      0.329150      5.460104
  O      -8.185461     -0.412400      6.420117
  N      -6.746925      0.957461      5.209296
  C      -6.098256      1.436542      6.245122
  C      -9.967467     -0.426368      4.210034
  H      -7.031905      4.841869      0.048127
  H      -5.480759      5.395107     -0.592673
  H      -6.343707      4.032661     -1.355572
  H      -7.913740      2.570590     -0.173237
  H      -8.843542      0.375236      0.547273
  H      -3.381700     -1.948859      4.787810
  H      -4.273011      1.723419      2.017462
  H      -6.752396     11.530250     -0.743032
  H      -5.551230     10.823437     -1.833048
  H      -7.294787     10.674701     -2.217848
  H      -4.705255     11.045538      0.403584
  H      -3.330480     10.593322      2.430209
  H      -4.943869      3.941946      3.396653
  H      -6.643782      7.255024      1.022212
  H     -13.662198     -2.148211      2.010179
  H     -12.610989     -1.012894      1.064895
  H     -13.706661     -0.373742      2.304564
  H     -11.959640      1.163073      1.906790
  H     -10.315072      2.975936      2.347151
  H      -6.630211      1.537183      7.212250
  H      -9.873059     -1.367504      4.740667
  N      -2.199051      1.969758      3.080331
  H      -1.973676      1.230378      2.406853
  H      -1.935246      2.877643      2.677130
89
Coordinates from ORCA-job orca E -6670.048466291353
  N      -2.692327     -0.005789      5.467565
  Mo     -3.317207      1.787343      4.694689
  N      -4.847031      1.931592      6.202732
  C      -4.436502      2.769032      7.320364
  C      -3.007197      2.430406      7.702554
  N      -2.119654      2.308660      6.496115
  C      -1.115918      1.213951      6.696145
  C      -1.796092     -0.147752      6.575707
  C      -1.431087      3.590064      6.145077
  C      -2.407577      4.606129      5.582647
  N      -3.333441      3.906212      4.703117
  H      -1.042552     -0.931155      6.411505
  H      -2.354109     -0.408978      7.491665
  H      -0.372371      1.317082      5.895663
  H      -0.613449      1.337569      7.663144
  H      -2.956451      5.128598      6.381988
  H      -1.854974      5.384664      5.034275
  H      -0.909190      3.977931      7.029312
  H      -0.684538      3.335426      5.381404
  H      -5.085509      2.611057      8.198725
  H      -4.525005      3.828159      7.043695
  H      -3.004290      1.457765      8.202560
  H      -2.578587      3.171106      8.390075
  C      -6.088378      4.532116     -0.507708
  C      -5.315038      3.585289      0.400810
  O      -4.169098      3.858762      0.775091
  C      -5.972157      2.302476      0.826504
  C      -7.242343      1.927632      0.396254
  C      -7.790852      0.710558      0.791311
  C      -7.067138     -0.127589      1.626476
  F      -7.643258     -1.284438      1.993066
  C      -5.796073      0.223099      2.112054
  C      -5.025975     -0.685261      3.010563
  O      -5.134318     -1.900693      2.982928
  N      -4.126320     -0.068844      3.876279
  C      -3.407177     -0.817510      4.727411
  C      -5.277685      1.444564      1.681033
  C      -6.593812     10.608396     -1.342299
  C      -6.662912      9.281953     -0.588501
  O      -7.382851      8.375994     -0.967817
  C      -5.796781      9.116249      0.608715
  C      -4.841751     10.090814      0.997033
  C      -4.033500      9.877382      2.103389
  C      -4.168212      8.691045      2.819701
  F      -3.360316      8.556496      3.893063
  C      -5.110398      7.691498      2.472583
  C      -5.309131      6.370497      3.154209
  O      -6.364811      5.776903      3.006858
  N      -4.236654      5.911035      3.872919
  C      -4.206722      4.593793      3.973292
  C      -5.917378      7.947314      1.363209
  C     -13.054867     -1.262282      2.105594
  C     -11.940002     -1.423489      3.126131
  O     -11.805074     -2.459302      3.757118
  C     -11.011286     -0.269879      3.320665
  C     -11.147137      0.926897      2.602608
  C     -10.252454      1.957862      2.798823
  C      -9.208287      1.794293      3.695396
  F      -8.363961      2.828639      3.852560
  C      -9.036420      0.622169      4.440347
  C      -7.954036      0.403898      5.478062
  O      -8.178264     -0.336780      6.469984
  N      -6.752707      1.008463      5.210265
  C      -6.100697      1.486368      6.240730
  C      -9.965050     -0.393326      4.239985
  H      -7.020994      4.838517     -0.024337
  H      -5.469684      5.429020     -0.726237
  H      -6.360069      4.040851     -1.459768
  H      -7.815284      2.584581     -0.250503
  H      -8.785828      0.406116      0.484113
  H      -3.438607     -1.906544      4.770105
  H      -4.290196      1.749069      1.991296
  H      -6.811813     11.483561     -0.674640
  H      -5.561823     10.760583     -1.759666
  H      -7.313704     10.587310     -2.159210
  H      -4.719709     11.017015      0.431069
  H      -3.282885     10.621203      2.426522
  H      -4.922457      3.979103      3.402532
  H      -6.661703      7.194425      1.082602
  H     -13.659930     -2.170643      2.097872
  H     -12.647346     -1.090239      1.089469
  H     -13.681755     -0.401449      2.345136
  H     -11.958186      1.057542      1.889796
  H     -10.338053      2.897096      2.268021
  H      -6.627656      1.592927      7.207212
  H      -9.858699     -1.327552      4.816535
  N      -2.205095      1.986691      3.084140
  H      -1.991347      1.250287      2.408265
  H      -1.931502      2.883203      2.688792
89
Coordinates from ORCA-job orca E -6670.052609037255
  N      -2.667978     -0.016000      5.494584
  Mo     -3.304192      1.771280      4.706128
  N      -4.834386      1.923422      6.212807
  C      -4.420530      2.774271      7.325680
  C      -2.985936      2.443269      7.711895
  N      -2.100043      2.313288      6.504555
  C      -1.088313      1.221359      6.714381
  C      -1.764368     -0.148340      6.603778
  C      -1.415167      3.598483      6.141385
  C      -2.399524      4.609129      5.570685
  N      -3.327585      3.896787      4.697479
  H      -1.006479     -0.931340      6.444201
  H      -2.317783     -0.406167      7.522599
  H      -0.345615      1.321705      5.913007
  H      -0.582006      1.357226      7.683718
  H      -2.948288      5.138275      6.366838
  H      -1.850907      5.386103      5.014557
  H      -0.889227      3.998076      7.024171
  H      -0.670114      3.338876      5.378554
  H      -5.066706      2.623692      8.206764
  H      -4.513451      3.833529      7.038098
  H      -2.977421      1.471989      8.221785
  H      -2.556867      3.193530      8.394078
  C      -6.152879      4.494859     -0.447582
  C      -5.364200      3.543229      0.427766
  O      -4.215136      3.808745      0.786114
  C      -6.007306      2.260972      0.849475
  C      -7.292306      1.871614      0.436487
  C      -7.823061      0.646887      0.840763
  C      -7.082855     -0.180142      1.672874
  F      -7.644191     -1.346012      2.052301
  C      -5.810313      0.186293      2.145454
  C      -5.043717     -0.713637      3.047304
  O      -5.166785     -1.940733      3.022552
  N      -4.125005     -0.083920      3.903127
  C      -3.393141     -0.835475      4.760299
  C      -5.292609      1.410755      1.698912
  C      -6.634854     10.639581     -1.345428
  C      -6.688016      9.324602     -0.597164
  O      -7.448072      8.430305     -0.960461
  C      -5.791325      9.146226      0.586382
  C      -4.845711     10.107384      0.980793
  C      -4.028475      9.879711      2.084761
  C      -4.147402      8.690890      2.793197
  F      -3.343659      8.542239      3.869240
  C      -5.081695      7.703239      2.440142
  C      -5.295954      6.376084      3.123691
  O      -6.385099      5.799983      2.978061
  N      -4.224475      5.895358      3.851512
  C      -4.203113      4.578716      3.964241
  C      -5.894475      7.974090      1.332555
  C     -13.034875     -1.210665      2.005849
  C     -11.927283     -1.382258      3.025992
  O     -11.796694     -2.436863      3.635989
  C     -10.994270     -0.238978      3.259585
  C     -11.112543      0.981383      2.578465
  C     -10.209983      2.025453      2.811400
  C      -9.167897      1.815279      3.725708
  F      -8.311953      2.837654      3.928759
  C      -9.013680      0.615668      4.433895
  C      -7.940550      0.374852      5.470933
  O      -8.175056     -0.365593      6.433925
  N      -6.740427      0.993029      5.220585
  C      -6.090090      1.475101      6.252004
  C      -9.958030     -0.389619      4.184009
  H      -7.095108      4.798824      0.043863
  H      -5.554615      5.384012     -0.638231
  H      -6.419848      4.019298     -1.401574
  H      -7.885645      2.520815     -0.204897
  H      -8.820803      0.327781      0.545865
  H      -3.428835     -1.931605      4.812891
  H      -4.290229      1.728794      1.996455
  H      -6.829896     11.488464     -0.668046
  H      -5.635103     10.797300     -1.783031
  H      -7.382722     10.624785     -2.146768
  H      -4.746534     11.035497      0.428959
  H      -3.296148     10.612579      2.417730
  H      -4.920169      3.961761      3.403289
  H      -6.640975      7.228753      1.051317
  H     -13.636379     -2.117350      1.980884
  H     -12.612827     -1.019486      1.009427
  H     -13.683236     -0.349058      2.256683
  H     -11.912802      1.131964      1.862925
  H     -10.282634      2.984837      2.303275
  H      -6.618289      1.583841      7.217455
  H      -9.868873     -1.331867      4.726191
  N      -2.209133      1.959414      3.082372
  H      -2.008165      1.219049      2.405819
  H      -1.939651      2.857672      2.677488
89
Coordinates from ORCA-job orca E -6670.049028893739
  N      -2.651123     -0.008652      5.482751
  Mo     -3.297831      1.781390      4.697366
  N      -4.843230      1.914865      6.195799
  C      -4.442705      2.762342      7.318026
  C      -3.004364      2.442088      7.710827
  N      -2.107656      2.325794      6.508213
  C      -1.086418      1.238514      6.717729
  C      -1.754635     -0.138350      6.597703
  C      -1.429503      3.620981      6.155371
  C      -2.421286      4.629730      5.585241
  N      -3.340283      3.910968      4.702586
  H      -0.988657     -0.919766      6.439126
  H      -2.315094     -0.401988      7.512714
  H      -0.338677      1.347123      5.920095
  H      -0.586029      1.375102      7.691424
  H      -2.981783      5.153040      6.382497
  H      -1.873353      5.415354      5.035170
  H      -0.911183      4.022834      7.043423
  H      -0.675665      3.369848      5.394147
  H      -5.095240      2.600847      8.194126
  H      -4.542713      3.824139      7.037266
  H      -2.990310      1.467130      8.216979
  H      -2.585897      3.196234      8.399643
  C      -6.181747      4.510501     -0.435753
  C      -5.433720      3.566323      0.443104
  O      -4.302005      3.844098      0.809318
  C      -6.072299      2.266698      0.859167
  C      -7.351066      1.859469      0.437364
  C      -7.840128      0.618078      0.820826
  C      -7.051914     -0.210624      1.635185
  F      -7.557947     -1.396974      1.988944
  C      -5.787168      0.173511      2.115895
  C      -4.978393     -0.727037      3.004807
  O      -5.067288     -1.954237      2.967041
  N      -4.088050     -0.091760      3.873938
  C      -3.355445     -0.834477      4.738958
  C      -5.326178      1.416779      1.698136
  C      -6.556071     10.676503     -1.347296
  C      -6.600557      9.366116     -0.621337
  O      -7.374147      8.478661     -0.988088
  C      -5.725329      9.173014      0.571067
  C      -4.760309     10.121186      0.963287
  C      -3.977285      9.881816      2.082651
  C      -4.149228      8.690688      2.807298
  F      -3.371241      8.528363      3.893237
  C      -5.092042      7.715092      2.449934
  C      -5.320783      6.388223      3.130504
  O      -6.411192      5.811734      2.964476
  N      -4.250464      5.902388      3.863372
  C      -4.219312      4.586295      3.969297
  C      -5.876180      7.997655      1.329793
  C     -13.054987     -1.247479      2.056236
  C     -11.949719     -1.415524      3.082258
  O     -11.823147     -2.474438      3.700316
  C     -11.010528     -0.274362      3.306166
  C     -11.139534      0.948427      2.601589
  C     -10.228424      1.959743      2.823001
  C      -9.194302      1.788774      3.707496
  F      -8.350582      2.837060      3.872088
  C      -9.027123      0.586596      4.439830
  C      -7.953644      0.374810      5.453021
  O      -8.191941     -0.343577      6.417586
  N      -6.751472      0.987675      5.193844
  C      -6.099352      1.466317      6.227661
  C      -9.960054     -0.432503      4.231982
  H      -7.116998      4.832324      0.060485
  H      -5.543659      5.401519     -0.644275
  H      -6.465260      4.006875     -1.390160
  H      -7.969064      2.508941     -0.193769
  H      -8.833426      0.282769      0.520813
  H      -3.372743     -1.934131      4.788037
  H      -4.338783      1.751689      2.007945
  H      -6.764004     11.489206     -0.673637
  H      -5.572431     10.852235     -1.759180
  H      -7.294362     10.669566     -2.153627
  H      -4.613398     11.050030      0.396007
  H      -3.228106     10.604200      2.412478
  H      -4.926514      3.963776      3.399918
  H      -6.629042      7.261209      1.043362
  H     -13.666675     -2.169144      2.022863
  H     -12.630923     -1.058180      1.055755
  H     -13.686126     -0.388779      2.302654
  H     -11.956947      1.110573      1.879800
  H     -10.311605      2.911659      2.300331
  H      -6.629339      1.570206      7.193611
  H      -9.864287     -1.359210      4.784047
  N      -2.207546      1.986521      3.065109
  H      -2.007393      1.248454      2.380194
  H      -1.946106      2.893326      2.661354
89
Coordinates from ORCA-job orca E -6670.053037292399
  N      -2.661210     -0.009082      5.487104
  Mo     -3.301991      1.777017      4.697761
  N      -4.837018      1.912770      6.201714
  C      -4.427323      2.762024      7.318916
  C      -2.989783      2.442787      7.704874
  N      -2.101952      2.320988      6.497692
  C      -1.084755      1.233184      6.707684
  C      -1.759103     -0.137805      6.600075
  C      -1.422498      3.611398      6.133962
  C      -2.413372      4.619264      5.565878
  N      -3.338801      3.902061      4.692963
  H      -1.000880     -0.921374      6.443947
  H      -2.313639     -0.392573      7.520148
  H      -0.343520      1.336249      5.904372
  H      -0.578548      1.370771      7.677848
  H      -2.965117      5.144890      6.363290
  H      -1.868322      5.400471      5.008608
  H      -0.897611      4.013238      7.017074
  H      -0.676233      3.357814      5.369121
  H      -5.073138      2.602964      8.199336
  H      -4.527098      3.822349      7.034922
  H      -2.973915      1.471015      8.216701
  H      -2.566461      3.197706      8.387108
  C      -6.171890      4.496714     -0.427531
  C      -5.379850      3.538986      0.442636
  O      -4.233182      3.802379      0.806074
  C      -6.004266      2.249438      0.852210
  C      -7.277573      1.849382      0.427843
  C      -7.797910      0.619706      0.824646
  C      -7.048156     -0.204965      1.655401
  F      -7.603829     -1.374818      2.029022
  C      -5.773777      0.170026      2.133013
  C      -4.991185     -0.725525      3.031560
  O      -5.088415     -1.947581      3.007222
  N      -4.102425     -0.092529      3.889348
  C      -3.375007     -0.832260      4.748473
  C      -5.280407      1.402353      1.700902
  C      -6.572512     10.673191     -1.355157
  C      -6.634844      9.353180     -0.614856
  O      -7.396139      8.459570     -0.987599
  C      -5.764381      9.162827      0.583423
  C      -4.813701     10.117665      0.985876
  C      -4.028053      9.881360      2.106371
  C      -4.182203      8.687770      2.822199
  F      -3.401075      8.529954      3.909242
  C      -5.114303      7.705364      2.456665
  C      -5.331474      6.375230      3.130718
  O      -6.417841      5.795859      2.964809
  N      -4.255673      5.893065      3.857996
  C      -4.222135      4.577042      3.965383
  C      -5.901949      7.985348      1.335989
  C     -13.052865     -1.219410      2.043495
  C     -11.948717     -1.390390      3.067714
  O     -11.824051     -2.444272      3.688309
  C     -11.012497     -0.242073      3.285197
  C     -11.129709      0.973022      2.582734
  C     -10.221145      1.996397      2.803044
  C      -9.181376      1.797951      3.711669
  F      -8.327185      2.825114      3.893998
  C      -9.029168      0.608911      4.437870
  C      -7.956078      0.377429      5.473445
  O      -8.195367     -0.346121      6.449535
  N      -6.750741      0.986705      5.208827
  C      -6.094551      1.463674      6.240404
  C      -9.972807     -0.392634      4.212296
  H      -7.107600      4.788652      0.065104
  H      -5.572563      5.390054     -0.621908
  H      -6.441858      4.030534     -1.382314
  H      -7.877293      2.497004     -0.211734
  H      -8.799042      0.292817      0.527077
  H      -3.396930     -1.924437      4.798635
  H      -4.294399      1.730324      2.011143
  H      -6.778052     11.513821     -0.682205
  H      -5.568353     10.834054     -1.772765
  H      -7.308451     10.666034     -2.166042
  H      -4.679154     11.049395      0.424390
  H      -3.289112     10.609584      2.443548
  H      -4.934813      3.956171      3.403679
  H      -6.642317      7.245214      1.042698
  H     -13.662642     -2.131430      2.018202
  H     -12.631087     -1.034931      1.042401
  H     -13.684668     -0.359063      2.286769
  H     -11.933548      1.123352      1.865784
  H     -10.296328      2.954715      2.278557
  H      -6.621442      1.569525      7.208580
  H      -9.884486     -1.325353      4.769039
  N      -2.235704      1.971347      3.051157
  H      -2.054933      1.233918      2.364845
  H      -1.973186      2.872341      2.640379
89
Coordinates from ORCA-job orca E -6670.049057972583
  N      -2.655661     -0.009051      5.510726
  Mo     -3.281987      1.777621      4.712491
  N      -4.825827      1.935443      6.200468
  C      -4.420483      2.785452      7.316995
  C      -2.989624      2.454169      7.716616
  N      -2.091344      2.318534      6.519345
  C      -1.084385      1.226180      6.739357
  C      -1.761001     -0.140114      6.625412
  C      -1.400839      3.596588      6.161405
  C      -2.375804      4.608255      5.582077
  N      -3.300815      3.899394      4.703512
  H      -1.003086     -0.924890      6.472349
  H      -2.320822     -0.393619      7.539259
  H      -0.335804      1.322063      5.943954
  H      -0.586118      1.363199      7.710045
  H      -2.927641      5.141721      6.373207
  H      -1.820689      5.379548      5.029129
  H      -0.881259      3.995485      7.046724
  H      -0.651448      3.330790      5.405576
  H      -5.074460      2.636173      8.191990
  H      -4.510984      3.843676      7.029148
  H      -2.985732      1.486164      8.228300
  H      -2.567757      3.205951      8.400478
  C      -6.166835      4.445100     -0.479758
  C      -5.404870      3.520205      0.404124
  O      -4.254598      3.814371      0.757461
  C      -6.055019      2.234464      0.840342
  C      -7.342865      1.829278      0.430654
  C      -7.842328      0.598415      0.831605
  C      -7.082827     -0.217494      1.662983
  F      -7.604811     -1.392797      2.031674
  C      -5.822942      0.167057      2.140391
  C      -5.028814     -0.723649      3.044148
  O      -5.137425     -1.957938      3.016503
  N      -4.108859     -0.083799      3.908508
  C      -3.373575     -0.834185      4.774569
  C      -5.325924      1.397337      1.692380
  C      -6.663643     10.631036     -1.311674
  C      -6.727199      9.306840     -0.560183
  O      -7.460342      8.409790     -0.938281
  C      -5.819358      9.132626      0.616167
  C      -4.888886     10.102429      1.018736
  C      -4.050106      9.881431      2.110932
  C      -4.134677      8.690640      2.800114
  F      -3.311518      8.548119      3.868047
  C      -5.062712      7.693743      2.444587
  C      -5.254837      6.365269      3.121725
  O      -6.324645      5.779512      2.988766
  N      -4.187997      5.900264      3.849121
  C      -4.170448      4.585935      3.964909
  C      -5.894104      7.957722      1.346680
  C     -13.037835     -1.173014      2.009508
  C     -11.926570     -1.336926      3.017364
  O     -11.797372     -2.389136      3.632120
  C     -10.983387     -0.212778      3.246088
  C     -11.098386      1.003747      2.557946
  C     -10.194470      2.050057      2.782122
  C      -9.151936      1.841232      3.695915
  F      -8.297971      2.864126      3.888971
  C      -8.998578      0.642856      4.408741
  C      -7.929081      0.415015      5.433408
  O      -8.174348     -0.329498      6.404675
  N      -6.725016      1.021941      5.190649
  C      -6.081917      1.500128      6.226016
  C      -9.946687     -0.360178      4.166821
  H      -7.099656      4.781036      0.008197
  H      -5.543842      5.322314     -0.683818
  H      -6.444872      3.926950     -1.423448
  H      -7.945975      2.468346     -0.213835
  H      -8.822093      0.265250      0.530897
  H      -3.408384     -1.936552      4.833316
  H      -4.310897      1.729004      1.982925
  H      -6.853968     11.503495     -0.626732
  H      -5.648848     10.779588     -1.759471
  H      -7.412221     10.613803     -2.113408
  H      -4.816796     11.031753      0.482415
  H      -3.327901     10.620872      2.449257
  H      -4.891416      3.972473      3.402309
  H      -6.634842      7.204880      1.062594
  H     -13.641880     -2.078207      1.996215
  H     -12.611732     -0.990335      1.016614
  H     -13.694950     -0.306401      2.256277
  H     -11.904735      1.162506      1.833998
  H     -10.261183      2.999534      2.272990
  H      -6.616093      1.614159      7.185813
  H      -9.861504     -1.301136      4.717329
  N      -2.213509      1.948743      3.074276
  H      -2.045205      1.205852      2.392010
  H      -1.938874      2.838853      2.665678
89
Coordinates from ORCA-job orca E -6670.053478970662
  N      -2.638403     -0.006557      5.499815
  Mo     -3.285031      1.778154      4.707645
  N      -4.826861      1.913179      6.202369
  C      -4.421766      2.764014      7.320948
  C      -2.983677      2.446820      7.711454
  N      -2.088251      2.326829      6.508673
  C      -1.065713      1.241319      6.720857
  C      -1.733662     -0.134879      6.609367
  C      -1.410602      3.618603      6.148480
  C      -2.403022      4.624421      5.578371
  N      -3.326513      3.905613      4.702531
  H      -0.967626     -0.914887      6.448975
  H      -2.287961     -0.398238      7.528121
  H      -0.320420      1.347931      5.920864
  H      -0.561271      1.381003      7.690359
  H      -2.958451      5.150026      6.374469
  H      -1.857501      5.406669      5.023921
  H      -0.888074      4.021181      7.031903
  H      -0.661045      3.364616      5.386451
  H      -5.070756      2.603847      8.198957
  H      -4.523329      3.824426      7.037835
  H      -2.967341      1.474581      8.220459
  H      -2.565262      3.201582      8.396036
  C      -6.236842      4.473947     -0.432409
  C      -5.425776      3.524214      0.433255
  O      -4.280299      3.807517      0.779907
  C      -6.048907      2.226153      0.860828
  C      -7.325603      1.812664      0.447957
  C      -7.827392      0.575960      0.851642
  C      -7.065033     -0.239439      1.683720
  F      -7.597990     -1.417097      2.061656
  C      -5.802886      0.151093      2.157747
  C      -5.012890     -0.735488      3.059119
  O      -5.111296     -1.961935      3.038297
  N      -4.098632     -0.091126      3.909739
  C      -3.355957     -0.831515      4.766446
  C      -5.316288      1.387391      1.712819
  C      -6.591062     10.655239     -1.339542
  C      -6.658869      9.337042     -0.593170
  O      -7.418157      8.443341     -0.963544
  C      -5.774964      9.151674      0.595112
  C      -4.821398     10.109594      0.989022
  C      -4.014168      9.879139      2.095860
  C      -4.151684      8.688670      2.806794
  F      -3.354911      8.536586      3.884430
  C      -5.092977      7.703693      2.454158
  C      -5.312024      6.377181      3.139051
  O      -6.400347      5.800550      2.994783
  N      -4.236941      5.898149      3.862474
  C      -4.207135      4.583518      3.971254
  C      -5.897457      7.977407      1.344280
  C     -13.038122     -1.184622      1.990738
  C     -11.932184     -1.355761      3.009496
  O     -11.805011     -2.410139      3.619444
  C     -10.993847     -0.220468      3.245160
  C     -11.110073      0.994775      2.562633
  C     -10.202783      2.024828      2.797141
  C      -9.167089      1.830190      3.699343
  F      -8.315735      2.857948      3.893966
  C      -9.010888      0.629990      4.411644
  C      -7.936488      0.390034      5.446162
  O      -8.173314     -0.344467      6.411541
  N      -6.733651      0.995531      5.195926
  C      -6.084809      1.467902      6.233367
  C      -9.952510     -0.379184      4.173133
  H      -7.173626      4.761653      0.072922
  H      -5.646257      5.374421     -0.634895
  H      -6.511982      4.000993     -1.382882
  H      -7.934929      2.453224     -0.193795
  H      -8.819208      0.236830      0.556980
  H      -3.379817     -1.926368      4.821371
  H      -4.328187      1.726733      2.015527
  H      -6.791327     11.505105     -0.666652
  H      -5.585327     10.809007     -1.764327
  H      -7.327856     10.645738     -2.147279
  H      -4.703243     11.038800      0.432482
  H      -3.273304     10.609639      2.427371
  H      -4.921795      3.964034      3.408174
  H      -6.647762      7.234603      1.061473
  H     -13.643534     -2.097525      1.960655
  H     -12.613655     -0.990574      0.992211
  H     -13.682013     -0.323872      2.243762
  H     -11.916980      1.154654      1.841407
  H     -10.277133      2.987361      2.285044
  H      -6.616357      1.573935      7.198076
  H      -9.862497     -1.320334      4.719243
  N      -2.237403      1.965604      3.053786
  H      -2.075370      1.226299      2.364057
  H      -1.974176      2.863913      2.641585
89
Coordinates from ORCA-job orca E -6670.048574222486
  N      -2.668195     -0.001930      5.488438
  Mo     -3.287838      1.779647      4.692864
  N      -4.828685      1.931245      6.184661
  C      -4.420394      2.775866      7.302615
  C      -2.996292      2.446115      7.698434
  N      -2.103290      2.314696      6.498171
  C      -1.100552      1.225599      6.717329
  C      -1.779609     -0.133589      6.607551
  C      -1.416188      3.592999      6.135597
  C      -2.392530      4.603042      5.562405
  N      -3.314591      3.892601      4.686120
  H      -1.030606     -0.919828      6.456262
  H      -2.339204     -0.379189      7.524111
  H      -0.355244      1.318338      5.919127
  H      -0.605878      1.361789      7.690795
  H      -2.943833      5.131002      6.356830
  H      -1.840942      5.376931      5.006307
  H      -0.895533      3.991054      7.020405
  H      -0.670293      3.333638      5.373688
  H      -5.071032      2.624931      8.179879
  H      -4.508672      3.832175      7.015258
  H      -2.992979      1.480050      8.212650
  H      -2.575155      3.196647      8.382498
  C      -6.147110      4.437571     -0.415980
  C      -5.395128      3.501486      0.458778
  O      -4.253237      3.763053      0.831572
  C      -6.019205      2.223813      0.859826
  C      -7.289238      1.821699      0.427361
  C      -7.802262      0.599335      0.817780
  C      -7.044293     -0.217571      1.647226
  F      -7.592596     -1.383433      2.014529
  C      -5.764976      0.161473      2.129719
  C      -4.973559     -0.726855      3.030293
  O      -5.067038     -1.949691      3.012082
  N      -4.094650     -0.089570      3.886060
  C      -3.382123     -0.825216      4.752486
  C      -5.288464      1.387679      1.706344
  C      -6.612156     10.680160     -1.343557
  C      -6.647678      9.364098     -0.610456
  O      -7.405914      8.470268     -0.980466
  C      -5.775036      9.174376      0.590421
  C      -4.848603     10.134872      1.009412
  C      -4.062225      9.896789      2.134846
  C      -4.191449      8.695959      2.839743
  F      -3.414108      8.537205      3.934236
  C      -5.099415      7.708034      2.456854
  C      -5.303127      6.373249      3.121288
  O      -6.386417      5.789086      2.948116
  N      -4.222539      5.890659      3.845840
  C      -4.192860      4.572134      3.955330
  C      -5.887604      7.989342      1.331737
  C     -13.031262     -1.196061      2.044018
  C     -11.931474     -1.386583      3.081623
  O     -11.816755     -2.450448      3.704670
  C     -10.997873     -0.220092      3.287951
  C     -11.117661      1.014142      2.568874
  C     -10.211522      2.027502      2.783212
  C      -9.167833      1.807357      3.703016
  F      -8.310067      2.827965      3.886656
  C      -9.022765      0.622785      4.432925
  C      -7.960883      0.398122      5.470327
  O      -8.214598     -0.317319      6.449528
  N      -6.747480      1.017876      5.191043
  C      -6.088085      1.498304      6.219254
  C      -9.967688     -0.365026      4.209423
  H      -7.076861      4.759672      0.066734
  H      -5.518357      5.315939     -0.611560
  H      -6.427444      3.937601     -1.372778
  H      -7.889737      2.463060     -0.210099
  H      -8.806876      0.270538      0.517293
  H      -3.414248     -1.916525      4.810544
  H      -4.304778      1.719268      2.020071
  H      -6.820702     11.502677     -0.662568
  H      -5.622925     10.860643     -1.766085
  H      -7.355725     10.666225     -2.152384
  H      -4.735970     11.073041      0.459063
  H      -3.344287     10.629234      2.486112
  H      -4.911151      3.958309      3.394617
  H      -6.610846      7.246125      1.026644
  H     -13.647097     -2.098371      2.013519
  H     -12.613735     -1.016642      1.040030
  H     -13.644476     -0.334707      2.279954
  H     -11.908409      1.150759      1.864032
  H     -10.284597      2.979584      2.256329
  H      -6.614544      1.610504      7.186414
  H      -9.887258     -1.289387      4.767898
  N      -2.247452      1.953476      3.030540
  H      -2.099717      1.214801      2.340400
  H      -1.976986      2.846624      2.615880
89
Coordinates from ORCA-job orca E -6670.053897902475
  N      -2.645442     -0.003900      5.502122
  Mo     -3.284977      1.779823      4.700919
  N      -4.828585      1.916594      6.193499
  C      -4.425158      2.769566      7.311232
  C      -2.988189      2.455593      7.706409
  N      -2.092376      2.330164      6.505366
  C      -1.076177      1.244497      6.725850
  C      -1.748812     -0.127698      6.618872
  C      -1.412702      3.619311      6.140960
  C      -2.401779      4.624923      5.566408
  N      -3.324732      3.904595      4.692259
  H      -0.989869     -0.911359      6.468170
  H      -2.307109     -0.379477      7.536557
  H      -0.331008      1.343958      5.926297
  H      -0.575780      1.387311      7.698237
  H      -2.956092      5.153371      6.360732
  H      -1.855183      5.404400      5.008764
  H      -0.890456      4.024886      7.024446
  H      -0.663767      3.362869      5.378829
  H      -5.074696      2.611278      8.189209
  H      -4.527530      3.829321      7.023754
  H      -2.971660      1.486314      8.222682
  H      -2.571766      3.215590      8.388416
  C      -6.243407      4.460809     -0.419983
  C      -5.441167      3.511562      0.435536
  O      -4.292415      3.791437      0.781351
  C      -6.048356      2.211787      0.853605
  C      -7.318072      1.788755      0.438486
  C      -7.813101      0.548561      0.841854
  C      -7.044735     -0.261044      1.670791
  F      -7.570293     -1.442012      2.047943
  C      -5.774693      0.138076      2.140595
  C      -4.968738     -0.742992      3.038182
  O      -5.056922     -1.970158      3.016808
  N      -4.083380     -0.098519      3.897897
  C      -3.355735     -0.834007      4.766659
  C      -5.305479      1.379102      1.700764
  C      -6.574538     10.676586     -1.334411
  C      -6.636074      9.358037     -0.595225
  O      -7.391718      8.464321     -0.970297
  C      -5.761485      9.169547      0.600135
  C      -4.815664     10.127700      1.006101
  C      -4.022117      9.892474      2.121770
  C      -4.164113      8.696855      2.829441
  F      -3.377456      8.540061      3.913969
  C      -5.093201      7.711661      2.461237
  C      -5.306921      6.381419      3.133298
  O      -6.390393      5.802685      2.975714
  N      -4.233582      5.899009      3.857444
  C      -4.206906      4.581967      3.963990
  C      -5.886531      7.989965      1.344365
  C     -13.050622     -1.189057      2.019354
  C     -11.944154     -1.360949      3.036652
  O     -11.820402     -2.414249      3.656581
  C     -11.001503     -0.224021      3.256816
  C     -11.113411      0.993628      2.557350
  C     -10.203206      2.021825      2.780251
  C      -9.164825      1.818875      3.690881
  F      -8.309000      2.848512      3.877085
  C      -9.015448      0.622688      4.414118
  C      -7.946556      0.391148      5.446526
  O      -8.193735     -0.333481      6.421724
  N      -6.738940      0.996990      5.191132
  C      -6.086757      1.473968      6.224138
  C      -9.963733     -0.376914      4.183271
  H      -7.173391      4.755248      0.092576
  H      -5.645292      5.356116     -0.623116
  H      -6.527813      3.983770     -1.372098
  H      -7.929541      2.424092     -0.200693
  H      -8.801990      0.202414      0.547996
  H      -3.375933     -1.930455      4.824252
  H      -4.315565      1.726963      2.001797
  H      -6.779043     11.516627     -0.658320
  H      -5.571564     10.838770     -1.755150
  H      -7.312173     10.667326     -2.143728
  H      -4.692916     11.060843      0.452029
  H      -3.286979     10.622911      2.462219
  H      -4.922590      3.963918      3.402319
  H      -6.626735      7.246836      1.049263
  H     -13.660754     -2.096048      1.998967
  H     -12.626911     -1.007215      1.021467
  H     -13.688547     -0.325628      2.262963
  H     -11.918890      1.151908      1.834300
  H     -10.271542      2.974201      2.262637
  H      -6.617780      1.583672      7.188148
  H      -9.880166     -1.312050      4.738937
  N      -2.252870      1.962384      3.032128
  H      -2.106965      1.223188      2.338446
  H      -1.991389      2.860473      2.615311
89
Coordinates from ORCA-job orca E -6670.052413882091
  N      -2.630719     -0.000143      5.511345
  Mo     -3.269433      1.778811      4.714172
  N      -4.810274      1.921877      6.202614
  C      -4.400741      2.771822      7.319860
  C      -2.967750      2.449661      7.710895
  N      -2.072016      2.325094      6.509565
  C      -1.052847      1.239080      6.724183
  C      -1.723673     -0.132112      6.617970
  C      -1.390592      3.609358      6.145313
  C      -2.378344      4.615796      5.576068
  N      -3.304835      3.900804      4.702904
  H      -0.960003     -0.913095      6.454918
  H      -2.274109     -0.393830      7.538869
  H      -0.308294      1.341669      5.923684
  H      -0.548239      1.379327      7.691597
  H      -2.930297      5.142487      6.371400
  H      -1.831905      5.393408      5.020111
  H      -0.864820      4.008720      7.025950
  H      -0.645892      3.351212      5.382782
  H      -5.049614      2.616212      8.197509
  H      -4.496448      3.829957      7.034799
  H      -2.955425      1.480019      8.220475
  H      -2.548342      3.200646      8.394467
  C      -6.261725      4.416361     -0.431755
  C      -5.446368      3.485835      0.438824
  O      -4.301776      3.783753      0.777898
  C      -6.076887      2.193582      0.878489
  C      -7.360609      1.775662      0.468593
  C      -7.850587      0.546251      0.874279
  C      -7.078841     -0.258370      1.711152
  F      -7.609521     -1.430003      2.095102
  C      -5.829693      0.138467      2.190876
  C      -5.052411     -0.738040      3.103107
  O      -5.148830     -1.964180      3.092625
  N      -4.112375     -0.082486      3.936835
  C      -3.364024     -0.821748      4.788163
  C      -5.345625      1.367038      1.739752
  C      -6.630013     10.650263     -1.323336
  C      -6.687288      9.330656     -0.581282
  O      -7.447821      8.438088     -0.950942
  C      -5.793677      9.145858      0.602293
  C      -4.849855     10.108621      0.999443
  C      -4.034145      9.881854      2.104124
  C      -4.153364      8.690431      2.809170
  F      -3.351784      8.542014      3.886851
  C      -5.086732      7.699687      2.454846
  C      -5.298621      6.371931      3.142578
  O      -6.383617      5.791851      2.998917
  N      -4.215710      5.894584      3.858276
  C      -4.185564      4.581614      3.971750
  C      -5.899195      7.969929      1.346632
  C     -12.989508     -1.144563      1.916361
  C     -11.894991     -1.331297      2.957492
  O     -11.777256     -2.392827      3.554749
  C     -10.964616     -0.185136      3.215401
  C     -11.084309      1.037808      2.544740
  C     -10.184098      2.062924      2.795865
  C      -9.154146      1.864902      3.698729
  F      -8.310084      2.879744      3.909980
  C      -8.995203      0.664257      4.398620
  C      -7.927027      0.421905      5.440174
  O      -8.166614     -0.317465      6.397333
  N      -6.721589      1.020181      5.192334
  C      -6.072322      1.485796      6.232880
  C      -9.928371     -0.349268      4.148437
  H      -7.196264      4.710015      0.067669
  H      -5.670823      5.313185     -0.641082
  H      -6.541297      3.927406     -1.375560
  H      -7.980962      2.409016     -0.175293
  H      -8.850574      0.204033      0.583496
  H      -3.400928     -1.913361      4.851051
  H      -4.370298      1.712130      2.048711
  H      -6.820464     11.503962     -0.640362
  H      -5.626245     10.804893     -1.761974
  H      -7.376238     10.639831     -2.125785
  H      -4.748740     11.039111      0.449502
  H      -3.303021     10.616463      2.439010
  H      -4.907654      3.965920      3.413797
  H      -6.644561      7.224119      1.064050
  H     -13.596938     -2.064192      1.857056
  H     -12.564307     -0.935974      0.917422
  H     -13.621992     -0.283612      2.176927
  H     -11.879671      1.187324      1.829884
  H     -10.264624      3.039024      2.285703
  H      -6.603594      1.595557      7.197480
  H      -9.838776     -1.291820      4.685168
  N      -2.264296      1.946816      3.040854
  H      -2.143338      1.205836      2.347980
  H      -1.993658      2.835879      2.623024
89
Coordinates from ORCA-job orca E -6670.054245031506
  N      -2.622193      0.002964      5.508430
  Mo     -3.266024      1.782797      4.705379
  N      -4.814842      1.919401      6.188507
  C      -4.413414      2.770187      7.308712
  C      -2.978763      2.456758      7.705720
  N      -2.076628      2.336310      6.508480
  C      -1.054380      1.254279      6.729118
  C      -1.720344     -0.121048      6.620853
  C      -1.399897      3.625707      6.146552
  C      -2.390749      4.628425      5.571813
  N      -3.310706      3.906458      4.695235
  H      -0.954073     -0.900243      6.463417
  H      -2.275112     -0.381897      7.539365
  H      -0.306628      1.357115      5.931486
  H      -0.555030      1.398062      7.700209
  H      -2.949075      5.154807      6.365319
  H      -1.844981      5.409087      5.016958
  H      -0.879267      4.030541      7.029663
  H      -0.649585      3.370115      5.386153
  H      -5.065001      2.610437      8.184491
  H      -4.515007      3.828757      7.024128
  H      -2.963352      1.486824      8.216414
  H      -2.567189      3.212756      8.391725
  C      -6.299819      4.403856     -0.419370
  C      -5.479951      3.468381      0.441473
  O      -4.334103      3.761718      0.778467
  C      -6.086854      2.169280      0.874545
  C      -7.355084      1.737652      0.461823
  C      -7.840698      0.500424      0.872415
  C      -7.067685     -0.298380      1.709452
  F      -7.585248     -1.477631      2.093821
  C      -5.804740      0.110219      2.179941
  C      -4.996164     -0.759911      3.085013
  O      -5.085128     -1.986589      3.078469
  N      -4.083502     -0.101059      3.923471
  C      -3.342758     -0.828390      4.786114
  C      -5.340273      1.347850      1.729950
  C      -6.588988     10.684137     -1.320161
  C      -6.654937      9.362228     -0.580820
  O      -7.415205      8.470870     -0.955146
  C      -5.774441      9.170065      0.610457
  C      -4.827516     10.127975      1.015495
  C      -4.025085      9.891763      2.126070
  C      -4.158687      8.695425      2.828670
  F      -3.365706      8.537979      3.909840
  C      -5.091167      7.709799      2.463184
  C      -5.301912      6.378737      3.136761
  O      -6.389752      5.801514      2.993533
  N      -4.221996      5.898461      3.853688
  C      -4.192023      4.583682      3.963366
  C      -5.893484      7.989471      1.351393
  C     -13.017922     -1.147264      1.959711
  C     -11.915393     -1.326501      2.980760
  O     -11.791573     -2.386218      3.589056
  C     -10.978444     -0.187975      3.216568
  C     -11.092585      1.034425      2.533205
  C     -10.185647      2.059416      2.771214
  C      -9.149355      1.850312      3.680720
  F      -8.298222      2.880049      3.881282
  C      -8.999355      0.651212      4.388600
  C      -7.932690      0.409972      5.426609
  O      -8.179387     -0.323191      6.392522
  N      -6.724357      1.015845      5.174537
  C      -6.075147      1.484343      6.213732
  C      -9.942365     -0.349936      4.144717
  H      -7.232712      4.684943      0.089465
  H      -5.713895      5.307573     -0.630060
  H      -6.582119      3.921175     -1.367811
  H      -7.970385      2.365101     -0.183398
  H      -8.827366      0.147931      0.579918
  H      -3.368890     -1.920760      4.853746
  H      -4.355535      1.703585      2.031220
  H      -6.793359     11.526961     -0.644567
  H      -5.583686     10.842684     -1.738327
  H      -7.322581     10.679583     -2.131671
  H      -4.711548     11.062077      0.465322
  H      -3.290163     10.622406      2.466434
  H      -4.909218      3.966299      3.402640
  H      -6.636274      7.247364      1.059016
  H     -13.624355     -2.055999      1.926184
  H     -12.591999     -0.952228      0.962898
  H     -13.658177     -0.287190      2.211211
  H     -11.894585      1.194690      1.813312
  H     -10.256949      3.020613      2.262871
  H      -6.608739      1.593592      7.177090
  H      -9.857663     -1.290283      4.689255
  N      -2.261940      1.950229      3.025176
  H      -2.145262      1.209831      2.329327
  H      -1.995680      2.842012      2.604010
89
Coordinates from ORCA-job orca E -6670.053498752253
  N      -2.628681     -0.000531      5.521973
  Mo     -3.270722      1.776433      4.713625
  N      -4.806558      1.910859      6.209300
  C      -4.399085      2.762422      7.325234
  C      -2.959963      2.455738      7.714501
  N      -2.070045      2.331186      6.509598
  C      -1.053150      1.248279      6.730928
  C      -1.728821     -0.120823      6.636739
  C      -1.393616      3.619698      6.136041
  C      -2.387070      4.621708      5.564629
  N      -3.313886      3.898806      4.698064
  H      -0.976188     -0.906932      6.489875
  H      -2.282907     -0.363551      7.558681
  H      -0.313652      1.345530      5.925970
  H      -0.546903      1.395438      7.699251
  H      -2.936979      5.150057      6.359755
  H      -1.845029      5.400714      5.001193
  H      -0.865733      4.027759      7.014774
  H      -0.649267      3.363859      5.370230
  H      -5.044178      2.600788      8.205565
  H      -4.505454      3.821849      7.038329
  H      -2.935228      1.488094      8.236550
  H      -2.542886      3.220428      8.390495
  C      -6.324808      4.393105     -0.404015
  C      -5.504649      3.454393      0.429414
  O      -4.350871      3.749134      0.754761
  C      -6.072241      2.143134      0.850515
  C      -7.336876      1.685741      0.443004
  C      -7.800265      0.433110      0.857368
  C      -7.006979     -0.353277      1.689417
  F      -7.511114     -1.546092      2.081307
  C      -5.751534      0.082549      2.156750
  C      -4.937474     -0.771532      3.065748
  O      -5.000637     -2.004779      3.058237
  N      -4.069729     -0.105207      3.915464
  C      -3.336834     -0.834231      4.788674
  C      -5.313024      1.333774      1.705685
  C      -6.618607     10.649338     -1.321339
  C      -6.675807      9.332611     -0.574585
  O      -7.419475      8.435843     -0.951226
  C      -5.794696      9.151953      0.619764
  C      -4.859067     10.117896      1.025772
  C      -4.063198      9.890271      2.143600
  C      -4.193481      8.694132      2.853305
  F      -3.409019      8.544932      3.942298
  C      -5.112555      7.700856      2.484997
  C      -5.318928      6.370001      3.162414
  O      -6.399916      5.787647      3.006449
  N      -4.237411      5.889868      3.875982
  C      -4.205430      4.573718      3.979648
  C      -5.907381      7.971877      1.365814
  C     -13.025904     -1.068044      1.938015
  C     -11.930975     -1.258701      2.969823
  O     -11.827781     -2.316095      3.586221
  C     -10.973716     -0.137592      3.208216
  C     -11.062709      1.084716      2.509717
  C     -10.142785      2.102263      2.746761
  C      -9.121468      1.893192      3.665150
  F      -8.253397      2.899314      3.871291
  C      -8.990613      0.686426      4.389692
  C      -7.932602      0.438830      5.434784
  O      -8.198924     -0.272655      6.415163
  N      -6.718785      1.024012      5.194342
  C      -6.067655      1.483525      6.235776
  C      -9.947458     -0.305400      4.147673
  H      -7.251967      4.688228      0.123271
  H      -5.737662      5.291041     -0.609162
  H      -6.616682      3.907006     -1.349630
  H      -7.974667      2.303700     -0.195363
  H      -8.793804      0.060168      0.574739
  H      -3.347408     -1.933050      4.850458
  H      -4.343962      1.712614      2.010417
  H      -6.819005     11.495141     -0.642670
  H      -5.616725     10.812070     -1.753734
  H      -7.361946     10.633040     -2.128397
  H      -4.747941     11.051544      0.471545
  H      -3.337783     10.626738      2.485151
  H      -4.925718      3.955422      3.423499
  H      -6.643724      7.222860      1.072711
  H     -13.649414     -1.971700      1.904024
  H     -12.589952     -0.886699      0.944398
  H     -13.652570     -0.197009      2.177214
  H     -11.857844      1.253125      1.776240
  H     -10.194313      3.061165      2.226087
  H      -6.599848      1.593499      7.199656
  H      -9.882857     -1.241090      4.702446
  N      -2.291650      1.954394      3.012409
  H      -2.190253      1.216308      2.308885
  H      -2.040196      2.853921      2.583197
89
Coordinates from ORCA-job orca E -6670.054428520325
  N      -2.621668      0.001372      5.521070
  Mo     -3.267599      1.777999      4.706367
  N      -4.809295      1.919109      6.193966
  C      -4.407425      2.776574      7.308912
  C      -2.970812      2.469473      7.706591
  N      -2.073931      2.340649      6.507587
  C      -1.055227      1.259552      6.736732
  C      -1.722935     -0.114637      6.637246
  C      -1.398606      3.628113      6.135845
  C      -2.391051      4.627193      5.557649
  N      -3.313835      3.901301      4.687868
  H      -0.961173     -0.895827      6.488645
  H      -2.278383     -0.365701      7.556367
  H      -0.309323      1.356320      5.937972
  H      -0.555712      1.410037      7.707974
  H      -2.945384      5.156911      6.349664
  H      -1.848201      5.405548      4.996279
  H      -0.874729      4.038520      7.015789
  H      -0.650990      3.369760      5.374015
  H      -5.056268      2.618582      8.187003
  H      -4.513739      3.835066      7.017646
  H      -2.949408      1.503664      8.229056
  H      -2.558647      3.235065      8.384224
  C      -6.336890      4.373440     -0.404738
  C      -5.497371      3.438832      0.436398
  O      -4.351333      3.742948      0.765230
  C      -6.087683      2.129723      0.864877
  C      -7.351965      1.677375      0.454212
  C      -7.816780      0.431135      0.863420
  C      -7.032214     -0.354638      1.698507
  F      -7.529726     -1.542280      2.081741
  C      -5.778011      0.074889      2.168827
  C      -4.952389     -0.781775      3.072473
  O      -5.013083     -2.009390      3.062317
  N      -4.068517     -0.115367      3.921632
  C      -3.330979     -0.837528      4.796352
  C      -5.333153      1.320518      1.719751
  C      -6.597393     10.689465     -1.301967
  C      -6.651422      9.369612     -0.571309
  O      -7.411164      8.478214     -0.946712
  C      -5.769593      9.177566      0.619223
  C      -4.827862     10.136969      1.028695
  C      -4.030880      9.900410      2.142535
  C      -4.166632      8.701855      2.844668
  F      -3.381646      8.544276      3.930827
  C      -5.094082      7.714582      2.474139
  C      -5.308391      6.382022      3.148122
  O      -6.393522      5.804997      2.997672
  N      -4.227257      5.895280      3.859192
  C      -4.201144      4.578310      3.963770
  C      -5.888568      7.994693      1.358126
  C     -13.026198     -1.104468      1.947381
  C     -11.927669     -1.290664      2.975339
  O     -11.816546     -2.347414      3.588317
  C     -10.978892     -0.159677      3.211013
  C     -11.080608      1.060749      2.520400
  C     -10.167140      2.082880      2.755147
  C      -9.136558      1.872801      3.668636
  F      -8.276325      2.888474      3.868832
  C      -8.995600      0.671643      4.384707
  C      -7.934539      0.430169      5.423173
  O      -8.192119     -0.295691      6.393381
  N      -6.722097      1.025110      5.178463
  C      -6.071585      1.490955      6.217611
  C      -9.946902     -0.323003      4.142757
  H      -7.269466      4.640244      0.119097
  H      -5.766249      5.282969     -0.610758
  H      -6.620939      3.898154     -1.355227
  H      -7.975591      2.294489     -0.189572
  H      -8.794506      0.061808      0.570606
  H      -3.343926     -1.933835      4.865925
  H      -4.353300      1.694239      2.021099
  H      -6.795220     11.526861     -0.617445
  H      -5.598373     10.853809     -1.729917
  H      -7.342107     10.682362     -2.106678
  H      -4.713030     11.072501      0.480541
  H      -3.299991     10.632087      2.486591
  H      -4.920797      3.962054      3.404675
  H      -6.629643      7.251255      1.062511
  H     -13.642749     -2.010411      1.911933
  H     -12.596795     -0.916298      0.951028
  H     -13.656072     -0.237837      2.194027
  H     -11.878608      1.221834      1.796690
  H     -10.228985      3.043369      2.239529
  H      -6.605504      1.604533      7.179053
  H      -9.871371     -1.262317      4.693894
  N      -2.288104      1.948522      3.009615
  H      -2.192036      1.208904      2.308052
  H      -2.030538      2.842862      2.583658
89
Coordinates from ORCA-job orca E -6670.053331304602
  N      -2.594025      0.007917      5.516224
  Mo     -3.240814      1.780270      4.696245
  N      -4.797024      1.923987      6.171609
  C      -4.404323      2.780276      7.293064
  C      -2.969881      2.474906      7.697743
  N      -2.061253      2.350427      6.504921
  C      -1.032552      1.272417      6.733802
  C      -1.694223     -0.108412      6.631038
  C      -1.388930      3.642353      6.141157
  C      -2.383741      4.638409      5.558088
  N      -3.297553      3.906354      4.679378
  H      -0.925770     -0.888761      6.480066
  H      -2.251540     -0.364426      7.549401
  H      -0.282550      1.374248      5.937258
  H      -0.534837      1.425377      7.706159
  H      -2.949910      5.167721      6.347065
  H      -1.838451      5.418980      5.002168
  H      -0.873199      4.054808      7.025252
  H      -0.633112      3.385809      5.384584
  H      -5.060211      2.619425      8.166080
  H      -4.510330      3.838528      7.006781
  H      -2.950899      1.509208      8.215816
  H      -2.565225      3.239177      8.380378
  C      -6.414307      4.351719     -0.371739
  C      -5.575040      3.419563      0.470612
  O      -4.425063      3.723634      0.792861
  C      -6.141752      2.106545      0.897914
  C      -7.393570      1.646042      0.478994
  C      -7.846105      0.398322      0.888173
  C      -7.053739     -0.381061      1.730119
  F      -7.553206     -1.569599      2.119199
  C      -5.801517      0.056768      2.204880
  C      -4.992948     -0.791200      3.118816
  O      -5.092494     -2.020169      3.129576
  N      -4.061376     -0.110547      3.940005
  C      -3.313461     -0.827557      4.799490
  C      -5.370653      1.303174      1.756093
  C      -6.544746     10.723926     -1.299651
  C      -6.644150      9.392923     -0.559575
  O      -7.402777      8.506976     -0.947058
  C      -5.775257      9.187302      0.635639
  C      -4.827009     10.139971      1.053758
  C      -4.025421      9.893481      2.162098
  C      -4.158289      8.691775      2.846768
  F      -3.360872      8.523871      3.923715
  C      -5.091066      7.710916      2.467549
  C      -5.297695      6.375152      3.122813
  O      -6.393324      5.803448      2.990036
  N      -4.216985      5.892169      3.837145
  C      -4.183556      4.577681      3.947338
  C      -5.895491      8.000600      1.360148
  C     -13.000882     -1.130608      1.925978
  C     -11.898143     -1.303414      2.945600
  O     -11.771758     -2.361113      3.558142
  C     -10.967239     -0.155262      3.176073
  C     -11.078480      1.063909      2.486177
  C     -10.172574      2.087042      2.729089
  C      -9.138991      1.877564      3.647791
  F      -8.296968      2.924546      3.847764
  C      -8.994364      0.687587      4.355879
  C      -7.932657      0.449152      5.403887
  O      -8.187781     -0.273066      6.374574
  N      -6.717114      1.043104      5.146025
  C      -6.064049      1.502781      6.187770
  C      -9.933589     -0.317992      4.114303
  H      -7.341139      4.619925      0.149962
  H      -5.836678      5.265877     -0.588916
  H      -6.708000      3.868856     -1.318556
  H      -8.033779      2.260345     -0.164386
  H      -8.836530      0.022512      0.599024
  H      -3.340818     -1.917395      4.873785
  H      -4.411407      1.684957      2.070050
  H      -6.756184     11.573202     -0.632516
  H      -5.523629     10.869354     -1.698258
  H      -7.259595     10.732214     -2.123166
  H      -4.706810     11.078610      0.514280
  H      -3.286689     10.620417      2.510950
  H      -4.898254      3.957240      3.384710
  H      -6.634479      7.262918      1.055249
  H     -13.600885     -2.040060      1.897449
  H     -12.573512     -0.935567      0.930634
  H     -13.651185     -0.274639      2.174111
  H     -11.877226      1.222832      1.759797
  H     -10.240195      3.039015      2.222311
  H      -6.600088      1.616142      7.149925
  H      -9.852538     -1.252750      4.664123
  N      -2.264959      1.948451      3.001559
  H      -2.171180      1.205377      2.304152
  H      -1.998095      2.837913      2.581216
89
Coordinates from ORCA-job orca E -6670.054654131827
  N      -2.598404      0.008847      5.528829
  Mo     -3.249280      1.779577      4.709119
  N      -4.789612      1.927084      6.193120
  C      -4.386033      2.782374      7.308689
  C      -2.950498      2.474762      7.702443
  N      -2.051478      2.349100      6.503432
  C      -1.026022      1.272062      6.729796
  C      -1.689678     -0.104700      6.637813
  C      -1.379797      3.636693      6.129085
  C      -2.376411      4.632034      5.553247
  N      -3.298938      3.902348      4.685557
  H      -0.922466     -0.882999      6.482131
  H      -2.237896     -0.360765      7.561929
  H      -0.282247      1.370190      5.927776
  H      -0.522252      1.424819      7.696632
  H      -2.932528      5.160762      6.345640
  H      -1.836444      5.411495      4.990991
  H      -0.854262      4.047679      7.005910
  H      -0.633337      3.378803      5.366104
  H      -5.034572      2.623128      8.186570
  H      -4.491561      3.839380      7.020994
  H      -2.930019      1.509101      8.220354
  H      -2.540300      3.236351      8.381765
  C      -6.432992      4.302579     -0.381418
  C      -5.580517      3.379829      0.455516
  O      -4.430629      3.688982      0.762099
  C      -6.150356      2.072422      0.900895
  C      -7.407205      1.608801      0.497934
  C      -7.864861      0.365359      0.926215
  C      -7.071750     -0.406981      1.769062
  F      -7.567681     -1.591653      2.172801
  C      -5.812321      0.033836      2.226740
  C      -4.981393     -0.808502      3.135577
  O      -5.051902     -2.037024      3.149053
  N      -4.070453     -0.123998      3.954058
  C      -3.323884     -0.834091      4.823965
  C      -5.379325      1.276545      1.760815
  C      -6.602099     10.700922     -1.289273
  C      -6.667477      9.377286     -0.554867
  O      -7.427822      8.488445     -0.932744
  C      -5.786948      9.179938      0.636169
  C      -4.841613     10.137878      1.046649
  C      -4.040275      9.897748      2.157702
  C      -4.172044      8.697053      2.854105
  F      -3.379300      8.536078      3.935986
  C      -5.100022      7.710851      2.481402
  C      -5.302999      6.376422      3.147240
  O      -6.388280      5.799968      3.007527
  N      -4.217246      5.893253      3.852694
  C      -4.188292      4.578790      3.960862
  C      -5.903744      7.994633      1.370999
  C     -12.966150     -1.053228      1.851471
  C     -11.877049     -1.244653      2.885501
  O     -11.764965     -2.311155      3.484555
  C     -10.936759     -0.116548      3.147010
  C     -11.039473      1.113796      2.475634
  C     -10.133519      2.136298      2.734773
  C      -9.110959      1.918628      3.652891
  F      -8.260145      2.938893      3.876980
  C      -8.970221      0.707611      4.351480
  C      -7.917635      0.453597      5.403578
  O      -8.181822     -0.278756      6.363816
  N      -6.702022      1.049239      5.166358
  C      -6.055895      1.506737      6.212054
  C      -9.913942     -0.287569      4.084489
  H      -7.359740      4.569767      0.147326
  H      -5.867384      5.214665     -0.602551
  H      -6.729033      3.814152     -1.324726
  H      -8.040662      2.216324     -0.150103
  H      -8.846240     -0.012292      0.644419
  H      -3.345869     -1.925249      4.908714
  H      -4.402699      1.660614      2.055689
  H      -6.805979     11.540618     -0.609399
  H      -5.597631     10.860691     -1.707521
  H      -7.335451     10.699504     -2.101675
  H      -4.726325     11.075605      0.500805
  H      -3.307658     10.628536      2.502910
  H      -4.910395      3.963417      3.405364
  H      -6.645234      7.252826      1.074304
  H     -13.575889     -1.961863      1.799657
  H     -12.528010     -0.849581      0.861592
  H     -13.605757     -0.192112      2.103978
  H     -11.832491      1.283602      1.746513
  H     -10.196134      3.105542      2.234037
  H      -6.594217      1.620589      7.172371
  H      -9.839848     -1.233333      4.620116
  N      -2.301063      1.937255      2.999195
  H      -2.225381      1.192009      2.302803
  H      -2.043556      2.827135      2.566440
89
Coordinates from ORCA-job orca E -6670.053901237163
  N      -2.608552      0.008213      5.518599
  Mo     -3.259306      1.777631      4.698357
  N      -4.806988      1.911624      6.184100
  C      -4.414024      2.767730      7.301467
  C      -2.975158      2.471510      7.700982
  N      -2.074793      2.347074      6.503956
  C      -1.053158      1.271696      6.736322
  C      -1.717788     -0.104178      6.638027
  C      -1.405110      3.638706      6.134355
  C      -2.401541      4.632352      5.555631
  N      -3.317275      3.900663      4.682527
  H      -0.957632     -0.884978      6.494534
  H      -2.278121     -0.350758      7.555303
  H      -0.306218      1.370012      5.937982
  H      -0.557381      1.426429      7.708606
  H      -2.961693      5.159157      6.346654
  H      -1.860420      5.414346      4.995110
  H      -0.885974      4.052909      7.015558
  H      -0.652482      3.386065      5.372860
  H      -5.064537      2.600560      8.177803
  H      -4.529231      3.827196      7.013842
  H      -2.947070      1.506799      8.227572
  H      -2.569432      3.243679      8.377406
  C      -6.395142      4.363234     -0.372386
  C      -5.525910      3.427400      0.440823
  O      -4.380418      3.744090      0.761223
  C      -6.097070      2.102636      0.858991
  C      -7.364154      1.622475      0.446351
  C      -7.801881      0.363377      0.846929
  C      -6.997067     -0.406169      1.678541
  F      -7.459814     -1.606306      2.050256
  C      -5.760225      0.052123      2.158906
  C      -4.923206     -0.786381      3.064275
  O      -4.973880     -2.014975      3.061558
  N      -4.048865     -0.109552      3.913128
  C      -3.310085     -0.830307      4.789222
  C      -5.338498      1.308539      1.716360
  C      -6.545579     10.704860     -1.304105
  C      -6.606512      9.386339     -0.573136
  O      -7.357292      8.494715     -0.955437
  C      -5.730795      9.196718      0.621127
  C      -4.800661     10.159012      1.042546
  C      -4.017618      9.923765      2.164131
  C      -4.157020      8.723016      2.862577
  F      -3.395059      8.567221      3.961133
  C      -5.075049      7.732560      2.480257
  C      -5.306431      6.397301      3.154626
  O      -6.401087      5.828843      3.002553
  N      -4.230781      5.897686      3.866938
  C      -4.207495      4.576524      3.962338
  C      -5.853297      8.011834      1.355801
  C     -13.043780     -1.117572      1.970879
  C     -11.940194     -1.297902      2.993754
  O     -11.826386     -2.348588      3.618218
  C     -10.991758     -0.158003      3.211672
  C     -11.091781      1.059534      2.507652
  C     -10.175407      2.078994      2.738167
  C      -9.144505      1.873099      3.655214
  F      -8.279408      2.889437      3.854188
  C      -9.005660      0.677261      4.379825
  C      -7.946324      0.444814      5.417696
  O      -8.209357     -0.269325      6.401975
  N      -6.729979      1.028264      5.167059
  C      -6.072781      1.492543      6.203215
  C      -9.956658     -0.322052      4.150330
  H      -7.326595      4.600999      0.172738
  H      -5.845589      5.286730     -0.572205
  H      -6.681948      3.904471     -1.325801
  H      -8.000761      2.227011     -0.194462
  H      -8.772375     -0.027242      0.550052
  H      -3.318213     -1.928335      4.854513
  H      -4.375546      1.705841      2.028719
  H      -6.745795     11.545126     -0.620166
  H      -5.540995     10.868613     -1.730234
  H      -7.287850     10.693863     -2.111952
  H      -4.688071     11.095804      0.500522
  H      -3.301147     10.657920      2.519817
  H      -4.925458      3.961429      3.396900
  H      -6.591613      7.266169      1.052812
  H     -13.658102     -2.021407      1.949581
  H     -12.617640     -0.938640      0.971766
  H     -13.675899     -0.253320      2.210662
  H     -11.889716      1.217238      1.781509
  H     -10.235002      3.032871      2.217604
  H      -6.606126      1.607744      7.165052
  H      -9.883803     -1.257144      4.712949
  N      -2.309166      1.963701      2.979491
  H      -2.231624      1.225940      2.271155
  H      -2.062880      2.863903      2.552588
89
Coordinates from ORCA-job orca E -6670.054903464643
  N      -2.592667      0.009043      5.529659
  Mo     -3.248976      1.776610      4.701905
  N      -4.793391      1.924535      6.183787
  C      -4.397941      2.787239      7.297838
  C      -2.960503      2.487694      7.699661
  N      -2.059040      2.356695      6.504205
  C      -1.034123      1.282129      6.741405
  C      -1.693613     -0.097370      6.646478
  C      -1.389887      3.645523      6.129258
  C      -2.387471      4.636359      5.545768
  N      -3.305264      3.901051      4.676348
  H      -0.925356     -0.874460      6.499677
  H      -2.248413     -0.349818      7.565363
  H      -0.285819      1.377780      5.944482
  H      -0.537301      1.441343      7.712925
  H      -2.946957      5.166818      6.334649
  H      -1.848194      5.415571      4.982570
  H      -0.868405      4.062698      7.007985
  H      -0.639514      3.387193      5.369399
  H      -5.048309      2.627449      8.174660
  H      -4.510127      3.845080      7.004905
  H      -2.935225      1.524854      8.226767
  H      -2.554601      3.259232      8.374911
  C      -6.454581      4.296880     -0.366838
  C      -5.588746      3.373301      0.453555
  O      -4.441256      3.696584      0.764464
  C      -6.140717      2.050700      0.881532
  C      -7.385644      1.565474      0.465671
  C      -7.821260      0.310303      0.880392
  C      -7.022258     -0.451451      1.724385
  F      -7.504009     -1.646396      2.119947
  C      -5.780246      0.010269      2.196142
  C      -4.937818     -0.821719      3.105866
  O      -4.983569     -2.050024      3.113082
  N      -4.049953     -0.131425      3.938523
  C      -3.302970     -0.839309      4.817614
  C      -5.367482      1.264051      1.742648
  C      -6.567019     10.730277     -1.279143
  C      -6.636768      9.404533     -0.552943
  O      -7.398161      8.518318     -0.937264
  C      -5.762028      9.201144      0.640700
  C      -4.822872     10.156869      1.063400
  C      -4.027053      9.911235      2.176808
  C      -4.162541      8.706752      2.865196
  F      -3.377337      8.539925      3.951111
  C      -5.088478      7.722525      2.481837
  C      -5.302432      6.385237      3.144242
  O      -6.389876      5.812350      2.996792
  N      -4.220217      5.893237      3.849511
  C      -4.195469      4.576424      3.952563
  C      -5.881126      8.011751      1.366401
  C     -13.006427     -1.064282      1.899249
  C     -11.910013     -1.253645      2.928596
  O     -11.799247     -2.313183      3.536347
  C     -10.963418     -0.121036      3.171519
  C     -11.065244      1.103339      2.488116
  C     -10.153856      2.124870      2.731528
  C      -9.124750      1.908885      3.647467
  F      -8.269216      2.930928      3.853975
  C      -8.984684      0.705949      4.354727
  C      -7.928035      0.462487      5.395892
  O      -8.192912     -0.261969      6.364671
  N      -6.711087      1.047789      5.157001
  C      -6.061405      1.509607      6.198503
  C      -9.933424     -0.289259      4.106008
  H      -7.386125      4.542136      0.169730
  H      -5.903637      5.219738     -0.573430
  H      -6.741161      3.819955     -1.316871
  H      -8.026251      2.164596     -0.181774
  H      -8.796325     -0.083818      0.590042
  H      -3.312596     -1.935008      4.899939
  H      -4.407461      1.666137      2.051553
  H      -6.770556     11.566982     -0.595788
  H      -5.561204     10.890231     -1.693901
  H      -7.300643     10.732365     -2.092379
  H      -4.706706     11.097218      0.525070
  H      -3.295294     10.640619      2.529584
  H      -4.915523      3.961022      3.392418
  H      -6.618231      7.271373      1.059639
  H     -13.620957     -1.972143      1.855995
  H     -12.573753     -0.868867      0.906240
  H     -13.640597     -0.200669      2.149434
  H     -11.860934      1.266728      1.763582
  H     -10.215285      3.087001      2.221676
  H      -6.599886      1.630495      7.155966
  H      -9.859361     -1.230589      4.653309
  N      -2.309231      1.945644      2.985059
  H      -2.243000      1.203410      2.283038
  H      -2.059249      2.838707      2.554006
89
Coordinates from ORCA-job orca E -6670.054170513587
  N      -2.586992      0.014526      5.539297
  Mo     -3.241198      1.775396      4.708958
  N      -4.769934      1.932494      6.200946
  C      -4.361266      2.789488      7.311923
  C      -2.924919      2.486361      7.697486
  N      -2.034247      2.354783      6.492850
  C      -1.008717      1.280660      6.721186
  C      -1.676215     -0.092920      6.646762
  C      -1.364965      3.639061      6.105277
  C      -2.364428      4.629991      5.530860
  N      -3.291839      3.895988      4.673944
  H      -0.915974     -0.875346      6.496827
  H      -2.220496     -0.335578      7.576642
  H      -0.271944      1.373180      5.912088
  H      -0.498691      1.440509      7.683759
  H      -2.914928      5.162032      6.323261
  H      -1.829423      5.405892      4.959268
  H      -0.833809      4.054226      6.976136
  H      -0.624654      3.378623      5.338115
  H      -5.004445      2.630343      8.193539
  H      -4.468826      3.844714      7.022979
  H      -2.899379      1.525501      8.223626
  H      -2.511508      3.252534      8.367720
  C      -6.552860      4.249366     -0.337780
  C      -5.661862      3.332531      0.472153
  O      -4.510658      3.652985      0.752404
  C      -6.206436      2.015508      0.925404
  C      -7.464339      1.525933      0.531449
  C      -7.886177      0.274498      0.963118
  C      -7.070519     -0.478183      1.807078
  F      -7.529034     -1.672076      2.212580
  C      -5.818358     -0.009667      2.260400
  C      -4.978099     -0.830605      3.171571
  O      -5.057694     -2.062166      3.204193
  N      -4.060872     -0.129010      3.973081
  C      -3.313112     -0.831132      4.841330
  C      -5.408588      1.238619      1.785043
  C      -6.576996     10.712333     -1.280617
  C      -6.658747      9.385060     -0.543001
  O      -7.413381      8.497852     -0.930270
  C      -5.790239      9.183008      0.655662
  C      -4.847172     10.141404      1.076396
  C      -4.055618      9.898062      2.193822
  C      -4.189630      8.693690      2.883423
  F      -3.403254      8.528560      3.970254
  C      -5.112271      7.707038      2.498899
  C      -5.314267      6.370256      3.156544
  O      -6.404825      5.798370      3.018709
  N      -4.224278      5.882851      3.853060
  C      -4.191454      4.568880      3.959988
  C      -5.912015      7.993579      1.385575
  C     -12.909994     -1.010244      1.775794
  C     -11.834699     -1.200943      2.823055
  O     -11.729496     -2.269145      3.425386
  C     -10.899077     -0.073313      3.096079
  C     -10.990520      1.157169      2.420758
  C     -10.088452      2.177314      2.695978
  C      -9.083380      1.963335      3.630014
  F      -8.236338      2.981209      3.873753
  C      -8.954409      0.753240      4.332143
  C      -7.918083      0.492304      5.415007
  O      -8.199805     -0.224299      6.379208
  N      -6.691147      1.079924      5.171080
  C      -6.041789      1.528570      6.218688
  C      -9.892889     -0.243983      4.051860
  H      -7.468274      4.495498      0.213397
  H      -6.007645      5.173528     -0.571569
  H      -6.866734      3.764919     -1.275879
  H      -8.116717      2.118591     -0.115668
  H      -8.850248     -0.125211      0.682017
  H      -3.335375     -1.918635      4.932352
  H      -4.430606      1.645417      2.074335
  H      -6.786539     11.555178     -0.604814
  H      -5.564382     10.867842     -1.688555
  H      -7.299108     10.714613     -2.101735
  H      -4.726840     11.082390      0.534015
  H      -3.327959     10.629195      2.547915
  H      -4.918533      3.953480      3.411310
  H      -6.651558      7.251722      1.081052
  H     -13.515662     -1.918016      1.720953
  H     -12.461985     -0.807265      0.787775
  H     -13.553633     -0.149420      2.019772
  H     -11.773726      1.331793      1.674294
  H     -10.142423      3.145052      2.194923
  H      -6.579826      1.645834      7.180622
  H      -9.830856     -1.186603      4.589541
  N      -2.342868      1.936393      2.972526
  H      -2.298326      1.190907      2.274815
  H      -2.099212      2.826462      2.530419
89
Coordinates from ORCA-job orca E -6670.055084307784
  N      -2.576223      0.013176      5.540147
  Mo     -3.239960      1.774374      4.708874
  N      -4.773974      1.929144      6.194950
  C      -4.370712      2.788133      7.307082
  C      -2.931929      2.489584      7.697341
  N      -2.035425      2.361061      6.496581
  C      -1.005188      1.290596      6.728374
  C      -1.664301     -0.089268      6.648588
  C      -1.369967      3.649038      6.112036
  C      -2.373155      4.636299      5.534311
  N      -3.295765      3.897078      4.674504
  H      -0.894811     -0.865644      6.496611
  H      -2.209312     -0.341116      7.576020
  H      -0.264140      1.386219      5.923241
  H      -0.498936      1.452412      7.692646
  H      -2.928897      5.166883      6.325343
  H      -1.839819      5.415690      4.964760
  H      -0.841852      4.067535      6.984165
  H      -0.625410      3.390656      5.347091
  H      -5.016017      2.626708      8.187085
  H      -4.482941      3.844374      7.017587
  H      -2.904312      1.527269      8.222467
  H      -2.523921      3.258397      8.370361
  C      -6.546914      4.232035     -0.328636
  C      -5.653588      3.317797      0.476776
  O      -4.502135      3.646307      0.758375
  C      -6.194922      1.996692      0.923717
  C      -7.445746      1.502306      0.523947
  C      -7.875786      0.249597      0.954674
  C      -7.060902     -0.501000      1.796466
  F      -7.525900     -1.694262      2.201469
  C      -5.812207     -0.029591      2.252887
  C      -4.959847     -0.849353      3.161538
  O      -5.006893     -2.079017      3.185587
  N      -4.054591     -0.145603      3.969668
  C      -3.299340     -0.841105      4.846055
  C      -5.411096      1.221854      1.785984
  C      -6.587895     10.718144     -1.267406
  C      -6.653479      9.393073     -0.541148
  O      -7.411345      8.506467     -0.926094
  C      -5.777311      9.191169      0.652155
  C      -4.839162     10.149817      1.074444
  C      -4.047673      9.905981      2.190542
  C      -4.181238      8.700312      2.879400
  F      -3.402286      8.535391      3.968973
  C      -5.102474      7.713102      2.494783
  C      -5.309969      6.375174      3.156230
  O      -6.402319      5.805446      3.026658
  N      -4.221501      5.885265      3.851697
  C      -4.192749      4.570650      3.956741
  C      -5.897246      8.000642      1.380206
  C     -12.934299     -0.995839      1.791102
  C     -11.851456     -1.189974      2.830219
  O     -11.745744     -2.256180      3.430707
  C     -10.910858     -0.061090      3.095965
  C     -11.003575      1.169518      2.423726
  C     -10.096272      2.187359      2.693441
  C      -9.081563      1.963329      3.623770
  F      -8.231321      2.986109      3.858030
  C      -8.951358      0.752989      4.321340
  C      -7.912565      0.502053      5.380664
  O      -8.195099     -0.222655      6.346527
  N      -6.689632      1.079825      5.154876
  C      -6.045794      1.528084      6.205629
  C      -9.895311     -0.239206      4.046240
  H      -7.467819      4.468409      0.225225
  H      -6.008785      5.159999     -0.553459
  H      -6.853436      3.749611     -1.271592
  H      -8.093884      2.092722     -0.123208
  H      -8.853881     -0.151541      0.676795
  H      -3.312190     -1.932283      4.942331
  H      -4.452859      1.632199      2.086276
  H      -6.789369     11.555049     -0.580515
  H      -5.582691     10.879684     -1.687669
  H      -7.324240     10.718442     -2.079063
  H      -4.724791     11.091400      0.535956
  H      -3.324980     10.637420      2.546921
  H      -4.917879      3.955476      3.405001
  H      -6.637134      7.258474      1.075943
  H     -13.544138     -1.901841      1.736944
  H     -12.489120     -0.793104      0.805675
  H     -13.576255     -0.134952      2.038564
  H     -11.788647      1.340476      1.687678
  H     -10.150795      3.154227      2.194651
  H      -6.588883      1.650627      7.162106
  H      -9.829926     -1.185790      4.584447
  N      -2.344494      1.932510      2.970096
  H      -2.301049      1.184137      2.273912
  H      -2.105094      2.823242      2.525429
89
Coordinates from ORCA-job orca E -6670.054859515114
  N      -2.575607      0.014145      5.526352
  Mo     -3.238882      1.774801      4.692292
  N      -4.787808      1.926622      6.171449
  C      -4.398877      2.792000      7.286132
  C      -2.960502      2.498371      7.691259
  N      -2.055344      2.366053      6.498474
  C      -1.027416      1.295900      6.740735
  C      -1.682378     -0.086650      6.646040
  C      -1.390299      3.657142      6.124784
  C      -2.390854      4.642738      5.537912
  N      -3.302180      3.900099      4.665966
  H      -0.912875     -0.862350      6.503333
  H      -2.241086     -0.336449      7.562444
  H      -0.276522      1.390781      5.945810
  H      -0.534781      1.460712      7.714008
  H      -2.956916      5.173133      6.324888
  H      -1.853050      5.423752      4.974915
  H      -0.873527      4.079224      7.004813
  H      -0.634920      3.400339      5.366529
  H      -5.050892      2.629303      8.162190
  H      -4.516594      3.850361      6.992989
  H      -2.932418      1.537621      8.222353
  H      -2.558987      3.275680      8.365162
  C      -6.520775      4.277331     -0.321800
  C      -5.636718      3.351182      0.472954
  O      -4.489592      3.681010      0.777765
  C      -6.162274      2.017073      0.887014
  C      -7.394115      1.510040      0.460458
  C      -7.807190      0.246099      0.868681
  C      -7.004533     -0.501963      1.718300
  F      -7.471779     -1.704098      2.111742
  C      -5.774623     -0.019029      2.198768
  C      -4.921635     -0.836250      3.109731
  O      -4.961756     -2.062430      3.125871
  N      -4.032822     -0.135659      3.937119
  C      -3.283227     -0.837524      4.817265
  C      -5.379318      1.242741      1.749615
  C      -6.520309     10.750623     -1.270992
  C      -6.604677      9.422370     -0.547944
  O      -7.363308      8.537535     -0.941452
  C      -5.739998      9.215755      0.650910
  C      -4.807685     10.171142      1.087088
  C      -4.017551      9.922744      2.202873
  C      -4.155530      8.715209      2.881181
  F      -3.378613      8.545415      3.971191
  C      -5.077660      7.731021      2.485290
  C      -5.298638      6.390839      3.140701
  O      -6.386061      5.820048      2.987069
  N      -4.218814      5.891973      3.843925
  C      -4.194451      4.573056      3.942689
  C      -5.859777      8.023410      1.365528
  C     -13.011514     -1.074707      1.899273
  C     -11.914164     -1.257273      2.930858
  O     -11.801215     -2.311686      3.546876
  C     -10.968850     -0.120606      3.167088
  C     -11.074387      1.102144      2.475486
  C     -10.165890      2.128552      2.714172
  C      -9.138438      1.924496      3.629388
  F      -8.280132      2.938323      3.837773
  C      -8.994237      0.722934      4.344734
  C      -7.938688      0.485258      5.393207
  O      -8.206421     -0.226019      6.368212
  N      -6.716528      1.065787      5.140898
  C      -6.060646      1.525932      6.179835
  C      -9.939510     -0.279261      4.103059
  H      -7.449509      4.502976      0.231595
  H      -5.985050      5.207971     -0.518189
  H      -6.809490      3.814279     -1.275090
  H      -8.041654      2.098258     -0.189187
  H      -8.767912     -0.163871      0.569648
  H      -3.292268     -1.933584      4.902427
  H      -4.424271      1.662981      2.065806
  H      -6.734020     11.585970     -0.592122
  H      -5.507108     10.909474     -1.669875
  H      -7.240348     10.755903     -2.093586
  H      -4.690959     11.113605      0.557252
  H      -3.287871     10.652731      2.564530
  H      -4.913030      3.956815      3.378666
  H      -6.590182      7.283523      1.046823
  H     -13.623685     -1.986485      1.859536
  H     -12.581042     -0.882204      0.902700
  H     -13.645056     -0.213977      2.146668
  H     -11.870945      1.261048      1.748362
  H     -10.230636      3.090489      2.198385
  H      -6.599631      1.653046      7.136073
  H      -9.864969     -1.216001      4.656927
  N      -2.323574      1.954738      2.960146
  H      -2.269009      1.211867      2.255661
  H      -2.081686      2.848383      2.530149
89
Coordinates from ORCA-job orca E -6670.055322766204
  N      -2.567842      0.017982      5.539646
  Mo     -3.234883      1.773825      4.704372
  N      -4.770000      1.931768      6.189961
  C      -4.371118      2.796277      7.300441
  C      -2.933305      2.500106      7.695485
  N      -2.036741      2.366522      6.496860
  C      -1.008623      1.297895      6.736103
  C      -1.665190     -0.080930      6.653418
  C      -1.372679      3.653163      6.112587
  C      -2.375162      4.637197      5.531613
  N      -3.294065      3.895712      4.670079
  H      -0.897251     -0.856336      6.506898
  H      -2.214706     -0.329061      7.576317
  H      -0.264257      1.390180      5.935197
  H      -0.508779      1.463904      7.703797
  H      -2.932595      5.167652      6.320824
  H      -1.842432      5.415786      4.962219
  H      -0.847272      4.073838      6.985823
  H      -0.626681      3.394367      5.349358
  H      -5.016872      2.635944      8.180262
  H      -4.486172      3.852567      7.006987
  H      -2.904364      1.540265      8.225893
  H      -2.526408      3.273377      8.365713
  C      -6.591667      4.202143     -0.331861
  C      -5.681525      3.297958      0.465428
  O      -4.536550      3.648008      0.751004
  C      -6.198696      1.961552      0.902923
  C      -7.432477      1.438624      0.487601
  C      -7.830973      0.174978      0.909187
  C      -7.013054     -0.557940      1.762996
  F      -7.461084     -1.762083      2.167421
  C      -5.786459     -0.058771      2.235715
  C      -4.927249     -0.861366      3.152640
  O      -4.965411     -2.092068      3.183233
  N      -4.037517     -0.145875      3.962715
  C      -3.285039     -0.838853      4.844845
  C      -5.405160      1.202713      1.772589
  C      -6.556954     10.745348     -1.259519
  C      -6.632765      9.416042     -0.535527
  O      -7.389927      8.530963     -0.928306
  C      -5.767711      9.208505      0.665000
  C      -4.835576     10.166316      1.100133
  C      -4.048862      9.917848      2.220090
  C      -4.184426      8.708116      2.901176
  F      -3.407644      8.537992      3.993608
  C      -5.100924      7.721432      2.504017
  C      -5.311488      6.379685      3.159237
  O      -6.400418      5.808609      3.013645
  N      -4.222148      5.884439      3.852235
  C      -4.192500      4.568204      3.953376
  C      -5.887431      8.013683      1.384106
  C     -12.958418     -0.983299      1.816144
  C     -11.872921     -1.180964      2.856081
  O     -11.771012     -2.244174      3.460293
  C     -10.926269     -0.052277      3.112996
  C     -11.018006      1.176177      2.434338
  C     -10.107017      2.193112      2.692223
  C      -9.089379      1.970092      3.619418
  F      -8.235540      2.992043      3.840931
  C      -8.960849      0.764166      4.322203
  C      -7.918426      0.513078      5.381342
  O      -8.202622     -0.198372      6.353399
  N      -6.692426      1.082901      5.150250
  C      -6.045120      1.536181      6.197422
  C      -9.908366     -0.227402      4.059008
  H      -7.519539      4.414014      0.222159
  H      -6.072667      5.143837     -0.544943
  H      -6.883487      3.723612     -1.278208
  H      -8.088267      2.014895     -0.166644
  H      -8.788070     -0.247339      0.616793
  H      -3.293921     -1.932090      4.942399
  H      -4.456728      1.635573      2.084112
  H      -6.768429     11.580433     -0.575742
  H      -5.547359     10.907550     -1.664540
  H      -7.280944     10.750146     -2.080975
  H      -4.718412     11.111056      0.567024
  H      -3.324920     10.649214      2.583400
  H      -4.916617      3.953064      3.398037
  H      -6.619166      7.272173      1.067872
  H     -13.573335     -1.889372      1.762674
  H     -12.516524     -0.783486      0.827363
  H     -13.593198     -0.118674      2.064472
  H     -11.805596      1.346403      1.700402
  H     -10.160548      3.156684      2.185640
  H      -6.588707      1.666112      7.151377
  H      -9.844796     -1.170438      4.604409
  N      -2.352045      1.944100      2.959658
  H      -2.319254      1.200158      2.258054
  H      -2.122733      2.837716      2.516130
89
Coordinates from ORCA-job orca E -6670.054698966449
  N      -2.556242      0.023310      5.541400
  Mo     -3.231152      1.775408      4.699677
  N      -4.765159      1.937933      6.183756
  C      -4.365165      2.800446      7.294669
  C      -2.924667      2.507124      7.683914
  N      -2.025706      2.378014      6.484133
  C      -0.987914      1.314846      6.719638
  C      -1.639185     -0.070608      6.647412
  C      -1.365273      3.667153      6.095657
  C      -2.372800      4.647534      5.515923
  N      -3.292166      3.899933      4.658768
  H      -0.863256     -0.842480      6.493683
  H      -2.180095     -0.324849      7.578480
  H      -0.247798      1.411206      5.912772
  H      -0.480863      1.484179      7.682152
  H      -2.930935      5.178854      6.305274
  H      -1.843814      5.427520      4.943044
  H      -0.838072      4.090646      6.965693
  H      -0.619891      3.408704      5.330691
  H      -5.009773      2.635789      8.174809
  H      -4.482701      3.855792      7.006561
  H      -2.894783      1.546398      8.210446
  H      -2.519959      3.278438      8.355579
  C      -6.658136      4.180564     -0.271263
  C      -5.738946      3.272157      0.510945
  O      -4.589378      3.609065      0.776948
  C      -6.255131      1.944234      0.955488
  C      -7.492886      1.426886      0.548031
  C      -7.908418      0.170517      0.984049
  C      -7.083367     -0.560169      1.834336
  F      -7.527597     -1.755549      2.241556
  C      -5.838427     -0.067178      2.292353
  C      -4.973905     -0.870827      3.201981
  O      -5.019002     -2.099616      3.241385
  N      -4.055678     -0.153826      3.993676
  C      -3.289709     -0.837961      4.866374
  C      -5.461320      1.187756      1.824071
  C      -6.534239     10.768453     -1.248332
  C      -6.602397      9.440436     -0.538798
  O      -7.359140      8.561264     -0.936604
  C      -5.730405      9.226709      0.655243
  C      -4.791928     10.181358      1.092590
  C      -4.015517      9.927850      2.215130
  C      -4.157395      8.716653      2.892011
  F      -3.394484      8.542250      3.989178
  C      -5.075197      7.733386      2.490225
  C      -5.291786      6.391815      3.139777
  O      -6.384792      5.830228      3.001985
  N      -4.210816      5.890462      3.837370
  C      -4.189834      4.574040      3.940954
  C      -5.862146      8.029904      1.373239
  C     -12.902198     -1.017176      1.742117
  C     -11.820177     -1.201165      2.777026
  O     -11.701624     -2.274253      3.370685
  C     -10.891527     -0.070164      3.057413
  C     -10.996686      1.166981      2.400678
  C     -10.102368      2.195310      2.687322
  C      -9.090016      1.976764      3.615395
  F      -8.246611      2.994791      3.871296
  C      -8.946733      0.756464      4.301780
  C      -7.912893      0.506626      5.371112
  O      -8.197890     -0.223041      6.332165
  N      -6.685702      1.092049      5.139707
  C      -6.042351      1.544504      6.189095
  C      -9.879508     -0.243609      4.008556
  H      -7.573993      4.392451      0.295646
  H      -6.139815      5.120442     -0.493588
  H      -6.969969      3.703825     -1.217621
  H      -8.147831      2.002442     -0.104441
  H      -8.883790     -0.249404      0.704727
  H      -3.303028     -1.924324      4.973226
  H      -4.519504      1.616710      2.133032
  H      -6.731394     11.600683     -0.551047
  H      -5.526570     10.930710     -1.667455
  H      -7.273589     10.775669     -2.059485
  H      -4.671798     11.127768      0.564118
  H      -3.302630     10.655860      2.587100
  H      -4.916178      3.961423      3.388279
  H      -6.609763      7.290355      1.060733
  H     -13.496066     -1.927190      1.685497
  H     -12.455876     -0.801467      0.760282
  H     -13.564130     -0.167754      1.995939
  H     -11.782851      1.340493      1.661168
  H     -10.166547      3.169298      2.202706
  H      -6.589693      1.672062      7.143960
  H      -9.808381     -1.194997      4.535474
  N      -2.374948      1.935371      2.942850
  H      -2.345245      1.181957      2.251601
  H      -2.151448      2.826187      2.491457
89
Coordinates from ORCA-job orca E -6670.055473344800
  N      -2.554570      0.020324      5.543632
  Mo     -3.232179      1.771002      4.702227
  N      -4.761573      1.935050      6.191058
  C      -4.358390      2.797800      7.300297
  C      -2.916672      2.506313      7.687283
  N      -2.022492      2.375349      6.484963
  C      -0.987129      1.311497      6.721851
  C      -1.640773     -0.071953      6.651935
  C      -1.362883      3.664582      6.093100
  C      -2.371757      4.644190      5.512845
  N      -3.292372      3.895181      4.658737
  H      -0.869074     -0.845738      6.502910
  H      -2.183074     -0.320440      7.581892
  H      -0.248475      1.405345      5.914240
  H      -0.479147      1.482363      7.684720
  H      -2.928196      5.176629      6.302167
  H      -1.844462      5.423500      4.937122
  H      -0.833939      4.090202      6.962295
  H      -0.619021      3.405968      5.326918
  H      -5.000280      2.634149      8.182656
  H      -4.477047      3.853708      7.009881
  H      -2.883274      1.546215      8.218010
  H      -2.509706      3.281091      8.355444
  C      -6.667839      4.174629     -0.270640
  C      -5.742816      3.265538      0.501012
  O      -4.590871      3.609631      0.763454
  C      -6.248176      1.929806      0.942117
  C      -7.482583      1.401001      0.534799
  C      -7.879619      0.137874      0.965993
  C      -7.054317     -0.587970      1.817865
  F      -7.495099     -1.789453      2.228149
  C      -5.820068     -0.083628      2.279110
  C      -4.951087     -0.880119      3.190518
  O      -4.983112     -2.108549      3.229600
  N      -4.046324     -0.159358      3.986152
  C      -3.280178     -0.842428      4.862926
  C      -5.446639      1.177566      1.809416
  C      -6.532047     10.755976     -1.252361
  C      -6.619248      9.424936     -0.530891
  O      -7.374619      8.541728     -0.930217
  C      -5.759644      9.213345      0.671516
  C      -4.829583     10.169721      1.114195
  C      -4.047020      9.917756      2.234563
  C      -4.183575      8.705561      2.907784
  F      -3.412104      8.531889      4.001727
  C      -5.099498      7.720330      2.503803
  C      -5.309866      6.377431      3.150814
  O      -6.405448      5.812486      3.021695
  N      -4.222568      5.880587      3.841523
  C      -4.194733      4.565143      3.944586
  C      -5.883624      8.015911      1.384644
  C     -12.904778     -0.978838      1.743352
  C     -11.828967     -1.170997      2.793050
  O     -11.726166     -2.235384      3.395515
  C     -10.892654     -0.036786      3.064370
  C     -10.986340      1.194718      2.390415
  C     -10.084263      2.214708      2.666521
  C      -9.075538      1.996382      3.602697
  F      -8.229356      3.018580      3.844600
  C      -8.945009      0.786910      4.301797
  C      -7.915082      0.543335      5.371193
  O      -8.208652     -0.168650      6.343093
  N      -6.685193      1.107748      5.144404
  C      -6.039637      1.553529      6.195046
  C      -9.882297     -0.211667      4.023738
  H      -7.581996      4.384374      0.306268
  H      -6.153309      5.114883     -0.489437
  H      -6.982155      3.701612     -1.215652
  H      -8.142448      1.971920     -0.118221
  H      -8.840789     -0.289538      0.682048
  H      -3.288715     -1.932562      4.969102
  H      -4.492611      1.615825      2.113728
  H      -6.745433     11.590891     -0.569551
  H      -5.517562     10.914775     -1.651428
  H      -7.251066     10.764310     -2.076804
  H      -4.711118     11.116508      0.586916
  H      -3.326384     10.648184      2.604470
  H      -4.921481      3.949037      3.395337
  H      -6.614739      7.275508      1.062689
  H     -13.512379     -1.889599      1.681110
  H     -12.456400     -0.773151      0.758034
  H     -13.545151     -0.121739      1.988869
  H     -11.766507      1.361014      1.649962
  H     -10.140590      3.182795      2.166589
  H      -6.585554      1.687704      7.148187
  H      -9.818940     -1.155517      4.563867
  N      -2.385518      1.934989      2.939041
  H      -2.362378      1.183872      2.244566
  H      -2.164722      2.825456      2.487023
89
Coordinates from ORCA-job orca E -6670.055074526577
  N      -2.556806      0.023505      5.531879
  Mo     -3.231951      1.774380      4.697101
  N      -4.769078      1.934967      6.181299
  C      -4.375239      2.803727      7.290758
  C      -2.938284      2.508912      7.689623
  N      -2.039453      2.373245      6.493917
  C      -1.011520      1.307814      6.737891
  C      -1.662760     -0.071785      6.649698
  C      -1.377757      3.659811      6.113405
  C      -2.381105      4.640382      5.530981
  N      -3.294169      3.895834      4.665835
  H      -0.892525     -0.844058      6.505591
  H      -2.216917     -0.320297      7.567205
  H      -0.262739      1.399069      5.941705
  H      -0.519006      1.476431      7.708141
  H      -2.943433      5.169065      6.319126
  H      -1.849469      5.420496      4.963663
  H      -0.856957      4.081856      6.988450
  H      -0.627977      3.402528      5.352190
  H      -5.021944      2.643318      8.170213
  H      -4.493263      3.860331      6.995252
  H      -2.909608      1.550463      8.221574
  H      -2.533615      3.284654      8.359796
  C      -6.639914      4.185629     -0.305998
  C      -5.711033      3.286484      0.475468
  O      -4.570956      3.650932      0.761335
  C      -6.209546      1.938005      0.899955
  C      -7.429065      1.396408      0.468521
  C      -7.808348      0.125953      0.879101
  C      -6.986433     -0.596169      1.738217
  F      -7.429046     -1.805697      2.140201
  C      -5.775101     -0.079889      2.224887
  C      -4.908216     -0.872013      3.144274
  O      -4.943358     -2.102216      3.181337
  N      -4.022703     -0.148398      3.953841
  C      -3.269646     -0.838100      4.840303
  C      -5.413358      1.189108      1.773153
  C      -6.518305     10.766182     -1.256392
  C      -6.590718      9.436323     -0.541613
  O      -7.344497      8.552206     -0.942503
  C      -5.735054      9.226851      0.665302
  C      -4.811818     10.186024      1.114490
  C      -4.033428      9.936022      2.240439
  C      -4.173541      8.723084      2.915777
  F      -3.409355      8.551002      4.016566
  C      -5.083959      7.734862      2.505612
  C      -5.305520      6.390523      3.159458
  O      -6.391116      5.820865      2.996999
  N      -4.218974      5.886750      3.851587
  C      -4.191542      4.568553      3.947745
  C      -5.855942      8.028992      1.376848
  C     -12.971859     -0.999506      1.838183
  C     -11.879844     -1.191466      2.871600
  O     -11.770639     -2.251542      3.480335
  C     -10.934604     -0.062989      3.120845
  C     -11.032305      1.162751      2.441047
  C     -10.125676      2.188232      2.689727
  C      -9.104803      1.970891      3.613505
  F      -8.250551      2.992915      3.830790
  C      -8.970767      0.765772      4.319537
  C      -7.926581      0.516827      5.383766
  O      -8.210275     -0.185607      6.358242
  N      -6.697167      1.086808      5.141936
  C      -6.047293      1.546720      6.184638
  C      -9.917123     -0.226127      4.059517
  H      -7.570659      4.369308      0.255993
  H      -6.141013      5.141248     -0.507549
  H      -6.922471      3.717075     -1.257060
  H      -8.089818      1.963739     -0.189019
  H      -8.756204     -0.309050      0.575741
  H      -3.276973     -1.934628      4.942558
  H      -4.489552      1.636049      2.103759
  H      -6.736569     11.595391     -0.568410
  H      -5.508490     10.935420     -1.654314
  H      -7.237904     10.770358     -2.082517
  H      -4.694506     11.132923      0.588017
  H      -3.314506     10.669181      2.613570
  H      -4.913639      3.954143      3.386961
  H      -6.579702      7.286767      1.048870
  H     -13.582087     -1.908997      1.791414
  H     -12.534160     -0.799152      0.848447
  H     -13.613731     -0.137280      2.088940
  H     -11.825452      1.333392      1.706408
  H     -10.184296      3.150534      2.181334
  H      -6.592314      1.684202      7.136190
  H      -9.849601     -1.170134      4.609515
  N      -2.365522      1.958113      2.943742
  H      -2.333105      1.214309      2.240462
  H      -2.152838      2.855288      2.499615
89
Coordinates from ORCA-job orca E -6670.055697858943
  N      -2.546083      0.024983      5.538699
  Mo     -3.228516      1.772451      4.700002
  N      -4.760362      1.937765      6.186373
  C      -4.361912      2.803904      7.295406
  C      -2.922351      2.511448      7.687033
  N      -2.025695      2.378978      6.487810
  C      -0.990205      1.317248      6.727925
  C      -1.638955     -0.066356      6.650542
  C      -1.367156      3.667365      6.100593
  C      -2.375114      4.644925      5.519046
  N      -3.290934      3.895402      4.660598
  H      -0.864693     -0.837085      6.502276
  H      -2.184972     -0.317431      7.575674
  H      -0.247105      1.411440      5.925118
  H      -0.488824      1.488923      7.693407
  H      -2.935219      5.175315      6.307352
  H      -1.847646      5.424904      4.946403
  H      -0.842333      4.092361      6.971988
  H      -0.620430      3.409799      5.336876
  H      -5.005502      2.641061      8.176552
  H      -4.481120      3.859710      7.003408
  H      -2.890676      1.552310      8.217701
  H      -2.517034      3.286314      8.356157
  C      -6.695956      4.151912     -0.273491
  C      -5.758723      3.253841      0.497258
  O      -4.614949      3.616170      0.768937
  C      -6.245880      1.907066      0.926892
  C      -7.461439      1.358920      0.498921
  C      -7.842081      0.088765      0.920574
  C      -7.019305     -0.625303      1.784190
  F      -7.449279     -1.833696      2.188446
  C      -5.800628     -0.103026      2.262915
  C      -4.927638     -0.888881      3.181794
  O      -4.955593     -2.118593      3.225552
  N      -4.031421     -0.159365      3.977979
  C      -3.267761     -0.840260      4.859095
  C      -5.443880      1.165493      1.802473
  C      -6.517042     10.771896     -1.247123
  C      -6.598512      9.439167     -0.533658
  O      -7.351067      8.557156     -0.939518
  C      -5.742030      9.225029      0.671868
  C      -4.816752     10.182570      1.123468
  C      -4.043237      9.928840      2.250280
  C      -4.182373      8.713839      2.920119
  F      -3.421412      8.537975      4.021223
  C      -5.091224      7.727446      2.506039
  C      -5.306632      6.382206      3.152527
  O      -6.397857      5.816263      3.007617
  N      -4.220101      5.881778      3.843673
  C      -4.191644      4.565689      3.944051
  C      -5.867200      8.024610      1.380922
  C     -12.932262     -0.971315      1.773409
  C     -11.848132     -1.164123      2.813375
  O     -11.741671     -2.229090      3.415792
  C     -10.907804     -0.032177      3.077322
  C     -11.003554      1.199620      2.404536
  C     -10.097696      2.219084      2.673752
  C      -9.083898      2.000086      3.602797
  F      -8.232808      3.018737      3.837618
  C      -8.951947      0.790604      4.301555
  C      -7.917077      0.544694      5.368810
  O      -8.210222     -0.159839      6.344186
  N      -6.686039      1.107195      5.137767
  C      -6.040588      1.558276      6.186899
  C      -9.892548     -0.207508      4.029877
  H      -7.619259      4.336935      0.296244
  H      -6.199066      5.106023     -0.479673
  H      -6.990960      3.680955     -1.223661
  H      -8.120798      1.920322     -0.162509
  H      -8.790150     -0.353130      0.621307
  H      -3.272714     -1.931322      4.967665
  H      -4.507903      1.618370      2.124340
  H      -6.732479     11.603494     -0.558200
  H      -5.503251     10.936043     -1.644784
  H      -7.236638     10.780757     -2.073250
  H      -4.698431     11.131659      0.600212
  H      -3.330572     10.660050      2.628749
  H      -4.916000      3.950168      3.389448
  H      -6.597860      7.283013      1.053498
  H     -13.539230     -1.880350      1.717424
  H     -12.488605     -0.764980      0.787481
  H     -13.577056     -0.112871      2.023781
  H     -11.788545      1.368165      1.668094
  H     -10.155360      3.187236      2.172553
  H      -6.588733      1.698077      7.137497
  H      -9.828547     -1.151036      4.571272
  N      -2.386350      1.947822      2.936677
  H      -2.365502      1.200651      2.237977
  H      -2.175955      2.841267      2.486738
89
Coordinates from ORCA-job orca E -6670.051432940038
  N      -2.479664      0.032379      5.470790
  Mo     -3.210171      1.782485      4.681211
  N      -4.734428      1.881095      6.182205
  C      -4.343884      2.723376      7.312846
  C      -2.895663      2.451324      7.685396
  N      -2.007934      2.373077      6.475593
  C      -0.945849      1.331407      6.680591
  C      -1.561299     -0.064366      6.572849
  C      -1.383508      3.687246      6.119343
  C      -2.415140      4.654445      5.561902
  N      -3.309837      3.903699      4.683467
  H      -0.771459     -0.811649      6.399376
  H      -2.092461     -0.350606      7.495389
  H      -0.212871      1.463672      5.874545
  H      -0.440642      1.491250      7.646708
  H      -2.988143      5.153396      6.360946
  H      -1.905260      5.459191      5.008086
  H      -0.867291      4.103352      7.000562
  H      -0.632570      3.467570      5.348269
  H      -4.976502      2.523231      8.194219
  H      -4.486959      3.784623      7.050983
  H      -2.838022      1.477936      8.188662
  H      -2.500939      3.216189      8.373109
  C      -7.103844      4.358877      0.278536
  C      -6.066026      3.441333      0.876778
  O      -4.936980      3.853879      1.143203
  C      -6.443333      2.022765      1.173914
  C      -7.633971      1.432241      0.726564
  C      -7.912432      0.103880      1.033660
  C      -7.018993     -0.627950      1.808007
  F      -7.361218     -1.892026      2.119132
  C      -5.822019     -0.071040      2.296411
  C      -4.873604     -0.871275      3.123093
  O      -4.862932     -2.101866      3.113358
  N      -3.977963     -0.147288      3.920228
  C      -3.185097     -0.833414      4.773409
  C      -5.562218      1.256814      1.946667
  C      -6.279184     10.587499     -1.499850
  C      -6.383793      9.269717     -0.757271
  O      -7.057969      8.346519     -1.209431
  C      -5.641540      9.119646      0.530928
  C      -4.799775     10.123448      1.040373
  C      -4.119893      9.925919      2.237669
  C      -4.271134      8.720867      2.922304
  F      -3.601933      8.599212      4.089593
  C      -5.102618      7.691032      2.454091
  C      -5.319928      6.349674      3.106355
  O      -6.379677      5.747229      2.891627
  N      -4.258041      5.879649      3.855437
  C      -4.203335      4.564420      3.950205
  C      -5.784839      7.932207      1.256690
  C     -12.828529     -0.939149      1.603020
  C     -11.740678     -1.170835      2.633586
  O     -11.608146     -2.266907      3.168660
  C     -10.837156     -0.028565      2.975318
  C     -10.966901      1.239432      2.378927
  C     -10.096701      2.267350      2.718784
  C      -9.083411      2.020339      3.642498
  F      -8.269658      3.051236      3.947685
  C      -8.921146      0.776426      4.267460
  C      -7.884301      0.498615      5.323563
  O      -8.169979     -0.248098      6.269110
  N      -6.656309      1.071401      5.112512
  C      -6.010804      1.489742      6.174956
  C      -9.826212     -0.231668      3.926826
  H      -7.997752      4.408104      0.919456
  H      -6.681608      5.363227      0.169041
  H      -7.428204      3.988490     -0.705127
  H      -8.351463      2.005610      0.138579
  H      -8.834716     -0.373770      0.715209
  H      -3.162748     -1.928495      4.855374
  H      -4.647609      1.742982      2.288804
  H      -6.595699     11.426451     -0.863199
  H      -5.237837     10.782342     -1.796914
  H      -6.908790     10.547126     -2.394302
  H      -4.668676     11.063853      0.504256
  H      -3.468152     10.693892      2.658683
  H      -4.889941      3.937732      3.361701
  H      -6.447312      7.153522      0.880958
  H     -13.410170     -1.861213      1.481796
  H     -12.390892     -0.653420      0.633754
  H     -13.494501     -0.119456      1.908489
  H     -11.751915      1.428237      1.648597
  H     -10.183437      3.262187      2.279754
  H      -6.557581      1.597404      7.130068
  H      -9.736025     -1.204911      4.410102
  N      -2.385805      2.017080      2.916289
  H      -2.349712      1.287403      2.200309
  H      -2.205408      2.924819      2.483224
89
Coordinates from ORCA-job orca E -6670.055829535027
  N      -2.524883      0.036532      5.492853
  Mo     -3.245924      1.791257      4.703831
  N      -4.743992      1.916106      6.227450
  C      -4.326153      2.759531      7.347392
  C      -2.874580      2.471731      7.698252
  N      -2.005806      2.376193      6.474849
  C      -0.953276      1.322322      6.668001
  C      -1.588504     -0.066195      6.579758
  C      -1.369187      3.680212      6.101780
  C      -2.397642      4.658118      5.558738
  N      -3.318172      3.915381      4.700589
  H      -0.810777     -0.824791      6.397325
  H      -2.107706     -0.340697      7.513622
  H      -0.232366      1.441312      5.848615
  H      -0.429397      1.480693      7.624404
  H      -2.949702      5.167169      6.366380
  H      -1.888173      5.454731      4.992192
  H      -0.832409      4.093360      6.972074
  H      -0.634382      3.447202      5.318855
  H      -4.947457      2.571130      8.239473
  H      -4.460668      3.820874      7.082782
  H      -2.821481      1.500003      8.205378
  H      -2.459861      3.234881      8.375995
  C      -6.892987      4.182014     -0.169985
  C      -5.906731      3.276143      0.523941
  O      -4.749810      3.640065      0.731799
  C      -6.367810      1.925509      0.973072
  C      -7.587414      1.359718      0.571937
  C      -7.940710      0.084175      1.000056
  C      -7.088492     -0.617667      1.845258
  F      -7.496226     -1.828202      2.264135
  C      -5.866208     -0.079807      2.296311
  C      -4.960821     -0.862728      3.185095
  O      -4.984318     -2.091690      3.228324
  N      -4.050338     -0.136235      3.967401
  C      -3.255596     -0.824691      4.815991
  C      -5.536099      1.194966      1.830271
  C      -6.375197     10.650221     -1.371080
  C      -6.486509      9.340748     -0.618044
  O      -7.206480      8.436598     -1.035665
  C      -5.693190      9.174386      0.636967
  C      -4.799644     10.154525      1.103517
  C      -4.073967      9.941125      2.270105
  C      -4.230524      8.743541      2.966008
  F      -3.514859      8.606083      4.102892
  C      -5.112950      7.737287      2.540595
  C      -5.338743      6.405297      3.208109
  O      -6.427397      5.836223      3.055089
  N      -4.255639      5.906908      3.905664
  C      -4.219628      4.589966      3.990383
  C      -5.841025      7.994638      1.374444
  C     -12.793829     -0.957029      1.629440
  C     -11.715778     -1.172181      2.671712
  O     -11.581011     -2.263784      3.216977
  C     -10.824745     -0.022759      3.016195
  C     -10.956435      1.239539      2.409798
  C     -10.098706      2.277253      2.753793
  C      -9.095900      2.045445      3.691875
  F      -8.292970      3.083229      4.002411
  C      -8.932395      0.805748      4.328223
  C      -7.906231      0.542225      5.398406
  O      -8.197172     -0.198145      6.347923
  N      -6.676146      1.111791      5.182131
  C      -6.023249      1.535885      6.237345
  C      -9.825667     -0.210509      3.981456
  H      -7.769131      4.364959      0.469933
  H      -6.409579      5.135919     -0.402172
  H      -7.257666      3.720302     -1.100733
  H      -8.266745      1.908811     -0.080683
  H      -8.887428     -0.373745      0.715725
  H      -3.246432     -1.918628      4.905930
  H      -4.597955      1.659131      2.130533
  H      -6.638198     11.501066     -0.725695
  H      -5.341954     10.812348     -1.714337
  H      -7.044621     10.623729     -2.236854
  H      -4.664149     11.088377      0.557567
  H      -3.382315     10.690656      2.658456
  H      -4.932556      3.975934      3.421754
  H      -6.543218      7.234779      1.032293
  H     -13.366200     -1.883748      1.509830
  H     -12.348066     -0.674514      0.663036
  H     -13.470245     -0.141586      1.922606
  H     -11.734458      1.418140      1.667907
  H     -10.188263      3.268537      2.308885
  H      -6.561290      1.652689      7.196996
  H      -9.734300     -1.180434      4.471740
  N      -2.453392      2.006711      2.922101
  H      -2.438659      1.272496      2.210062
  H      -2.271800      2.909992      2.480787
89
Coordinates from ORCA-job orca E -6670.054521396713
  N      -2.560155      0.029161      5.515256
  Mo     -3.264245      1.774413      4.688524
  N      -4.780933      1.929161      6.192056
  C      -4.373949      2.794434      7.298187
  C      -2.928849      2.505730      7.673780
  N      -2.042794      2.383640      6.464829
  C      -0.996939      1.328155      6.689562
  C      -1.637589     -0.060432      6.616125
  C      -1.395301      3.679206      6.079183
  C      -2.414818      4.652556      5.510151
  N      -3.327581      3.899784      4.651714
  H      -0.858882     -0.825412      6.455403
  H      -2.170751     -0.319616      7.548290
  H      -0.263596      1.430982      5.877928
  H      -0.485049      1.499478      7.649709
  H      -2.974958      5.174616      6.304409
  H      -1.896940      5.440378      4.938033
  H      -0.867430      4.103544      6.949186
  H      -0.651775      3.431596      5.308495
  H      -5.008029      2.626888      8.185615
  H      -4.499923      3.850103      7.010334
  H      -2.888875      1.543684      8.199108
  H      -2.519996      3.278784      8.342805
  C      -6.573221      4.204068     -0.259720
  C      -5.655143      3.290130      0.513488
  O      -4.527118      3.650527      0.842880
  C      -6.148012      1.927996      0.877859
  C      -7.321269      1.371323      0.346911
  C      -7.720087      0.090845      0.717768
  C      -6.954692     -0.625863      1.632073
  F      -7.401737     -1.840537      1.986470
  C      -5.776905     -0.099281      2.206098
  C      -4.959880     -0.889280      3.168832
  O      -4.982729     -2.117986      3.203059
  N      -4.062975     -0.162267      3.971181
  C      -3.287289     -0.840120      4.843771
  C      -5.403306      1.180205      1.795230
  C      -6.437256     10.804425     -1.261211
  C      -6.526634      9.464780     -0.566945
  O      -7.247709      8.576309     -1.012551
  C      -5.718016      9.251550      0.670494
  C      -4.824575     10.216838      1.169088
  C      -4.090903      9.960413      2.320797
  C      -4.237114      8.734705      2.967873
  F      -3.517353      8.553681      4.094699
  C      -5.116760      7.741601      2.508230
  C      -5.330215      6.384284      3.125402
  O      -6.430301      5.831785      2.998318
  N      -4.252220      5.885868      3.829510
  C      -4.219074      4.569073      3.922805
  C      -5.855634      8.041464      1.360231
  C     -13.049277     -1.012729      1.966287
  C     -11.964014     -1.179190      3.006625
  O     -11.896026     -2.204476      3.681139
  C     -10.971235     -0.078736      3.183125
  C     -11.014505      1.101540      2.421024
  C     -10.062403      2.097826      2.610732
  C      -9.059132      1.906459      3.556303
  F      -8.160114      2.897523      3.719272
  C      -8.977850      0.745590      4.342990
  C      -7.952206      0.535891      5.426643
  O      -8.273688     -0.077065      6.454107
  N      -6.712275      1.075571      5.170664
  C      -6.061193      1.550422      6.204886
  C      -9.960975     -0.226585      4.141524
  H      -7.510196      4.365010      0.293108
  H      -6.077980      5.166207     -0.424209
  H      -6.839798      3.760371     -1.233189
  H      -7.936262      1.935054     -0.353691
  H      -8.643564     -0.355349      0.340972
  H      -3.284297     -1.930339      4.948854
  H      -4.504977      1.637566      2.198524
  H      -6.696159     11.624305     -0.573390
  H      -5.409541     10.989897     -1.613092
  H      -7.121166     10.808691     -2.117129
  H      -4.699847     11.173764      0.662723
  H      -3.404735     10.696787      2.735796
  H      -4.931559      3.951372      3.356760
  H      -6.561893      7.293170      0.995072
  H     -13.692372     -1.896502      1.978229
  H     -12.609201     -0.891169      0.964696
  H     -13.655885     -0.115193      2.165483
  H     -11.795662      1.251534      1.673788
  H     -10.080201      3.028307      2.042358
  H      -6.603243      1.702994      7.158044
  H      -9.936096     -1.130962      4.750088
  N      -2.455032      1.959867      2.910644
  H      -2.435161      1.213629      2.210856
  H      -2.263460      2.856381      2.458591
89
Coordinates from ORCA-job orca E -6670.055973946610
  N      -2.522226      0.047014      5.484855
  Mo     -3.245460      1.800398      4.694723
  N      -4.758557      1.913956      6.204967
  C      -4.354844      2.759151      7.328348
  C      -2.906008      2.475496      7.693505
  N      -2.023585      2.386021      6.479252
  C      -0.967934      1.336297      6.680072
  C      -1.595321     -0.055528      6.580497
  C      -1.388097      3.694071      6.117573
  C      -2.415858      4.669524      5.568499
  N      -3.323374      3.925795      4.697416
  H      -0.811299     -0.809614      6.402267
  H      -2.122260     -0.337209      7.508625
  H      -0.238577      1.461719      5.868631
  H      -0.454805      1.493654      7.642295
  H      -2.978488      5.172057      6.373075
  H      -1.905386      5.471672      5.010306
  H      -0.862004      4.105895      6.994883
  H      -0.644435      3.467638      5.340937
  H      -4.984282      2.568377      8.214217
  H      -4.490357      3.819735      7.062355
  H      -2.855439      1.502954      8.198969
  H      -2.501209      3.238324      8.377094
  C      -6.851102      4.197902     -0.191766
  C      -5.867322      3.303213      0.520062
  O      -4.725165      3.686084      0.769220
  C      -6.307770      1.930898      0.918955
  C      -7.486169      1.336023      0.442270
  C      -7.823922      0.043539      0.830355
  C      -6.998130     -0.645903      1.712045
  F      -7.389361     -1.875859      2.084910
  C      -5.814046     -0.082842      2.231817
  C      -4.927677     -0.859726      3.144796
  O      -4.941670     -2.088691      3.184204
  N      -4.032609     -0.129995      3.944768
  C      -3.242767     -0.816279      4.799062
  C      -5.499155      1.208782      1.803759
  C      -6.318443     10.698626     -1.357242
  C      -6.427984      9.379157     -0.623303
  O      -7.131093      8.473048     -1.064222
  C      -5.659267      9.207282      0.645831
  C      -4.785009     10.190659      1.141564
  C      -4.084519      9.972979      2.322450
  C      -4.245392      8.766941      3.002101
  F      -3.557506      8.623639      4.155038
  C      -5.108119      7.757139      2.546845
  C      -5.336315      6.418388      3.197707
  O      -6.425518      5.852277      3.039147
  N      -4.259103      5.918273      3.902519
  C      -4.218067      4.600734      3.978281
  C      -5.813085      8.018801      1.368125
  C     -12.960896     -0.988170      1.839690
  C     -11.866470     -1.184637      2.867631
  O     -11.767246     -2.243483      3.481693
  C     -10.908669     -0.063335      3.107287
  C     -10.990898      1.157146      2.413524
  C     -10.072758      2.170861      2.661800
  C      -9.061807      1.956231      3.595147
  F      -8.200037      2.969323      3.815650
  C      -8.944407      0.757896      4.316096
  C      -7.918028      0.525513      5.393411
  O      -8.222949     -0.155309      6.382335
  N      -6.683525      1.081820      5.158438
  C      -6.036324      1.528060      6.208153
  C      -9.894859     -0.233064      4.059800
  H      -7.746541      4.353564      0.428091
  H      -6.381672      5.164540     -0.399230
  H      -7.181691      3.741984     -1.138487
  H      -8.146085      1.875617     -0.236982
  H      -8.739613     -0.437416      0.485822
  H      -3.228291     -1.909390      4.885004
  H      -4.592853      1.693953      2.160732
  H      -6.604190     11.538095     -0.705913
  H      -5.280488     10.877641     -1.678820
  H      -6.971355     10.674571     -2.235897
  H      -4.647766     11.132158      0.609557
  H      -3.411714     10.725258      2.734896
  H      -4.922518      3.986679      3.399000
  H      -6.503329      7.257025      1.004200
  H     -13.577846     -1.891840      1.797524
  H     -12.529972     -0.792198      0.845636
  H     -13.591079     -0.123613      2.094559
  H     -11.776565      1.323439      1.676557
  H     -10.122701      3.131428      2.148135
  H      -6.580661      1.655101      7.163289
  H      -9.841715     -1.167888      4.618544
  N      -2.441374      2.026838      2.919216
  H      -2.412786      1.294681      2.205386
  H      -2.262898      2.933238      2.482399
89
Coordinates from ORCA-job orca E -6670.055728524218
  N      -2.514564      0.039723      5.494180
  Mo     -3.253575      1.786518      4.706802
  N      -4.731176      1.921684      6.247172
  C      -4.298377      2.768175      7.359630
  C      -2.842431      2.480011      7.692654
  N      -1.988770      2.382887      6.458402
  C      -0.931046      1.333525      6.642122
  C      -1.561334     -0.056401      6.566219
  C      -1.358343      3.686099      6.076301
  C      -2.393373      4.659495      5.540375
  N      -3.317363      3.912810      4.690169
  H      -0.784439     -0.812226      6.373480
  H      -2.064565     -0.330046      7.507848
  H      -0.220734      1.451325      5.813827
  H      -0.396248      1.497441      7.591476
  H      -2.939832      5.168233      6.351814
  H      -1.891796      5.456280      4.967853
  H      -0.814554      4.101992      6.940815
  H      -0.630792      3.452880      5.286907
  H      -4.908641      2.584582      8.260126
  H      -4.433998      3.828975      7.091898
  H      -2.783023      1.508983      8.200304
  H      -2.419028      3.243943      8.364300
  C      -7.065222      4.133136     -0.043358
  C      -6.037844      3.234208      0.597519
  O      -4.886573      3.623207      0.792948
  C      -6.460177      1.866167      1.035982
  C      -7.655291      1.261949      0.615944
  C      -7.972421     -0.025412      1.035247
  C      -7.110892     -0.701556      1.892140
  F      -7.492746     -1.921613      2.309734
  C      -5.909178     -0.129411      2.354170
  C      -4.987571     -0.890697      3.243658
  O      -4.996268     -2.119884      3.299309
  N      -4.068422     -0.149402      4.000415
  C      -3.254696     -0.828944      4.837578
  C      -5.614316      1.157702      1.896969
  C      -6.349709     10.664509     -1.373931
  C      -6.462164      9.351789     -0.626225
  O      -7.181007      8.448791     -1.049376
  C      -5.676359      9.182034      0.633360
  C      -4.783150     10.159027      1.106547
  C      -4.064584      9.942744      2.277883
  C      -4.227876      8.743918      2.970347
  F      -3.520664      8.599568      4.112625
  C      -5.109001      7.740840      2.537364
  C      -5.338406      6.408874      3.203216
  O      -6.445339      5.866662      3.093059
  N      -4.250967      5.903989      3.890415
  C      -4.217609      4.586935      3.977092
  C      -5.831099      8.001563      1.368204
  C     -12.695155     -0.913829      1.507510
  C     -11.628133     -1.136831      2.560283
  O     -11.487389     -2.236866      3.086180
  C     -10.757777      0.017445      2.940406
  C     -10.892467      1.287438      2.350814
  C     -10.056135      2.330817      2.728089
  C      -9.070091      2.095761      3.683337
  F      -8.289148      3.140327      4.026320
  C      -8.906727      0.849406      4.306539
  C      -7.904497      0.585839      5.399551
  O      -8.214963     -0.156454      6.340630
  N      -6.664625      1.138400      5.197365
  C      -6.014344      1.556032      6.257620
  C      -9.779203     -0.171833      3.925246
  H      -7.913354      4.291644      0.639941
  H      -6.608026      5.098782     -0.283005
  H      -7.463133      3.679253     -0.962553
  H      -8.342390      1.789828     -0.046431
  H      -8.895280     -0.514434      0.731152
  H      -3.239606     -1.923035      4.936510
  H      -4.694211      1.648338      2.209566
  H      -6.619039     11.512065     -0.726914
  H      -5.315495     10.830718     -1.710023
  H      -7.013510     10.639952     -2.244262
  H      -4.643388     11.094159      0.563544
  H      -3.374591     10.691099      2.672718
  H      -4.932402      3.972112      3.410644
  H      -6.535053      7.246361      1.022400
  H     -13.250403     -1.847062      1.357155
  H     -12.242237     -0.599987      0.554420
  H     -13.389236     -0.116870      1.812304
  H     -11.656788      1.468317      1.595333
  H     -10.149996      3.327859      2.297119
  H      -6.555564      1.684490      7.213541
  H      -9.687149     -1.147831      4.404406
  N      -2.497390      1.992913      2.908399
  H      -2.498652      1.257987      2.196923
  H      -2.325564      2.894912      2.460243
89
Coordinates from ORCA-job orca E -6670.056359842916
  N      -2.504178      0.051150      5.483061
  Mo     -3.250550      1.796021      4.696587
  N      -4.744079      1.911151      6.224181
  C      -4.328061      2.756576      7.343141
  C      -2.873368      2.478052      7.688816
  N      -2.006199      2.394012      6.462933
  C      -0.940913      1.352441      6.651957
  C      -1.559845     -0.043032      6.564317
  C      -1.382483      3.704878      6.093538
  C      -2.421305      4.672693      5.553858
  N      -3.331017      3.922948      4.690564
  H      -0.773930     -0.792076      6.375341
  H      -2.070376     -0.326369      7.500684
  H      -0.223404      1.480650      5.830649
  H      -0.416078      1.515849      7.606888
  H      -2.979765      5.171880      6.363336
  H      -1.921650      5.477886      4.990543
  H      -0.849989      4.120543      6.965174
  H      -0.645631      3.482313      5.309434
  H      -4.945477      2.564236      8.237035
  H      -4.469553      3.816896      7.078756
  H      -2.812012      1.504990      8.192234
  H      -2.462850      3.241696      8.368198
  C      -6.987152      4.142479     -0.096586
  C      -5.967864      3.253223      0.569992
  O      -4.827294      3.652714      0.800201
  C      -6.381175      1.873419      0.972964
  C      -7.553341      1.258827      0.505613
  C      -7.869544     -0.036847      0.900673
  C      -7.028336     -0.710696      1.779692
  F      -7.405870     -1.940426      2.167294
  C      -5.847504     -0.129066      2.286712
  C      -4.943300     -0.888880      3.194762
  O      -4.944733     -2.117819      3.245292
  N      -4.040609     -0.144591      3.971655
  C      -3.231176     -0.820519      4.815113
  C      -5.554720      1.166040      1.852698
  C      -6.292638     10.690437     -1.368428
  C      -6.412498      9.373908     -0.630115
  O      -7.112887      8.467240     -1.074633
  C      -5.652978      9.203665      0.644924
  C      -4.778767     10.185609      1.143317
  C      -4.086330      9.969346      2.329501
  C      -4.255225      8.765590      3.011190
  F      -3.575156      8.621592      4.169097
  C      -5.117727      7.757317      2.553115
  C      -5.351952      6.421540      3.208113
  O      -6.447051      5.864203      3.061121
  N      -4.270404      5.914050      3.900937
  C      -4.229158      4.596440      3.973768
  C      -5.815263      8.017739      1.369653
  C     -12.867073     -0.932820      1.704877
  C     -11.783350     -1.144565      2.741477
  O     -11.677448     -2.219355      3.325753
  C     -10.849309     -0.014876      3.031501
  C     -10.939134      1.223624      2.371245
  C     -10.043040      2.244323      2.665769
  C      -9.045965      2.019023      3.611540
  F      -8.204929      3.039374      3.874703
  C      -8.924074      0.803662      4.302645
  C      -7.913300      0.557872      5.391555
  O      -8.233457     -0.130804      6.370201
  N      -6.672020      1.104142      5.172370
  C      -6.025098      1.537384      6.228155
  C      -9.852629     -0.194935      4.000419
  H      -7.858864      4.279998      0.560654
  H      -6.537986      5.116996     -0.312362
  H      -7.349258      3.691760     -1.033641
  H      -8.225139      1.785849     -0.171982
  H      -8.778506     -0.533306      0.562100
  H      -3.207830     -1.913284      4.907762
  H      -4.651459      1.664674      2.201054
  H      -6.583342     11.532995     -0.723480
  H      -5.251345     10.866121     -1.680129
  H      -6.936518     10.664463     -2.253612
  H      -4.634910     11.125017      0.609227
  H      -3.413777     10.721028      2.744346
  H      -4.934815      3.982186      3.395981
  H      -6.506421      7.258521      1.004020
  H     -13.467193     -1.845488      1.623518
  H     -12.426980     -0.695433      0.724005
  H     -13.515930     -0.088695      1.980321
  H     -11.713351      1.397828      1.624335
  H     -10.099817      3.218227      2.178581
  H      -6.569950      1.667157      7.182385
  H      -9.794747     -1.144254      4.533840
  N      -2.482504      2.018185      2.904978
  H      -2.471264      1.286231      2.190458
  H      -2.314573      2.924063      2.463104
89
Coordinates from ORCA-job orca E -6670.056470769415
  N      -2.482055      0.054505      5.487566
  Mo     -3.244687      1.791527      4.699397
  N      -4.733042      1.904661      6.231236
  C      -4.316168      2.750261      7.349690
  C      -2.858784      2.478774      7.689010
  N      -1.995592      2.401192      6.459699
  C      -0.921835      1.367995      6.646136
  C      -1.531209     -0.031705      6.563881
  C      -1.381746      3.716003      6.088232
  C      -2.428073      4.675808      5.549490
  N      -3.332828      3.919236      4.686777
  H      -0.741079     -0.775537      6.371522
  H      -2.034734     -0.317550      7.503368
  H      -0.208648      1.499850      5.821613
  H      -0.394221      1.537042      7.598568
  H      -2.989293      5.171300      6.359351
  H      -1.935264      5.484590      4.985265
  H      -0.850502      4.135933      6.958594
  H      -0.644784      3.498104      5.302866
  H      -4.929314      2.554432      8.245795
  H      -4.463294      3.810171      7.086778
  H      -2.790249      1.505337      8.190755
  H      -2.449838      3.243630      8.367944
  C      -7.086926      4.083317     -0.042834
  C      -6.042766      3.211320      0.607725
  O      -4.903783      3.626991      0.815445
  C      -6.423643      1.820295      1.003977
  C      -7.582696      1.181684      0.535430
  C      -7.871136     -0.121323      0.927394
  C      -7.016263     -0.777991      1.806339
  F      -7.368721     -2.015408      2.192353
  C      -5.846671     -0.173053      2.312881
  C      -4.926682     -0.916347      3.218151
  O      -4.918557     -2.144790      3.280596
  N      -4.026699     -0.158807      3.986544
  C      -3.207450     -0.824921      4.827999
  C      -5.581279      1.128525      1.880686
  C      -6.293845     10.695114     -1.365821
  C      -6.410463      9.374725     -0.634190
  O      -7.110441      8.469431     -1.082046
  C      -5.654875      9.201969      0.642829
  C      -4.784568     10.184204      1.147470
  C      -4.095740      9.965750      2.335371
  C      -4.264516      8.759402      3.012298
  F      -3.589070      8.612472      4.172602
  C      -5.123018      7.750770      2.547749
  C      -5.356100      6.412689      3.198329
  O      -6.455041      5.860734      3.061392
  N      -4.275032      5.906180      3.891856
  C      -4.231516      4.588915      3.966519
  C      -5.817435      8.013291      1.363103
  C     -12.830521     -0.854231      1.628935
  C     -11.753369     -1.085110      2.668132
  O     -11.644064     -2.174087      3.225031
  C     -10.824670      0.040435      2.988866
  C     -10.913450      1.292458      2.354564
  C     -10.021933      2.308978      2.676582
  C      -9.030206      2.065754      3.623494
  F      -8.193855      3.082159      3.915221
  C      -8.910120      0.836451      4.289798
  C      -7.905390      0.571821      5.379689
  O      -8.233888     -0.124346      6.350234
  N      -6.660885      1.114427      5.170180
  C      -6.015952      1.538203      6.231032
  C      -9.834458     -0.157497      3.960907
  H      -7.947103      4.207926      0.632028
  H      -6.657237      5.064285     -0.268793
  H      -7.460849      3.625536     -0.971860
  H      -8.265703      1.695634     -0.140853
  H      -8.769608     -0.636595      0.588024
  H      -3.175348     -1.916976      4.925006
  H      -4.688990      1.645163      2.230337
  H      -6.588610     11.533538     -0.717318
  H      -5.252586     10.875872     -1.674817
  H      -6.936100     10.671158     -2.252233
  H      -4.640968     11.125664      0.617005
  H      -3.426631     10.717716      2.755201
  H      -4.932891      3.972064      3.386504
  H      -6.506090      7.254054      0.992512
  H     -13.423816     -1.768402      1.519953
  H     -12.385163     -0.588693      0.657701
  H     -13.487095     -0.021926      1.921378
  H     -11.683305      1.480662      1.606404
  H     -10.078453      3.293139      2.210460
  H      -6.563232      1.667278      7.183948
  H      -9.777887     -1.117819      4.474512
  N      -2.492514      2.012358      2.901048
  H      -2.482668      1.278865      2.188069
  H      -2.332887      2.918189      2.455971
89
Coordinates from ORCA-job orca E -6670.056454479295
  N      -2.473881      0.060273      5.481697
  Mo     -3.257259      1.790910      4.700809
  N      -4.724792      1.908586      6.249788
  C      -4.294176      2.750836      7.365378
  C      -2.832647      2.478779      7.684738
  N      -1.984027      2.406642      6.444584
  C      -0.903173      1.378840      6.618174
  C      -1.506786     -0.022943      6.543447
  C      -1.378746      3.723666      6.069747
  C      -2.433653      4.679148      5.542471
  N      -3.341046      3.920983      4.683585
  H      -0.716560     -0.763118      6.337855
  H      -1.994868     -0.312441      7.489670
  H      -0.200515      1.513388      5.785202
  H      -0.365005      1.550992      7.564039
  H      -2.990571      5.169338      6.358471
  H      -1.950614      5.492401      4.976584
  H      -0.841033      4.143952      6.935859
  H      -0.648378      3.510162      5.277021
  H      -4.895900      2.552715      8.268717
  H      -4.444480      3.811455      7.106646
  H      -2.756952      1.503682      8.181752
  H      -2.416155      3.241243      8.361642
  C      -7.220546      4.042926      0.070136
  C      -6.141791      3.174492      0.667038
  O      -5.007654      3.608036      0.863296
  C      -6.489231      1.769780      1.046038
  C      -7.630630      1.107434      0.566938
  C      -7.889583     -0.204759      0.947163
  C      -7.026206     -0.845975      1.829627
  F      -7.356566     -2.091909      2.208054
  C      -5.873252     -0.217661      2.345685
  C      -4.944451     -0.941875      3.256083
  O      -4.923891     -2.170054      3.330768
  N      -4.042386     -0.168950      4.008032
  C      -3.206269     -0.825824      4.839401
  C      -5.635664      1.092243      1.922032
  C      -6.273284     10.697014     -1.367250
  C      -6.400596      9.382322     -0.627648
  O      -7.111704      8.481955     -1.067720
  C      -5.641140      9.208478      0.647086
  C      -4.760639     10.185433      1.143970
  C      -4.071140      9.967867      2.331910
  C      -4.249795      8.766962      3.015934
  F      -3.575190      8.619233      4.176988
  C      -5.117581      7.763429      2.558510
  C      -5.362677      6.432990      3.221158
  O      -6.471177      5.896996      3.103091
  N      -4.277401      5.912603      3.896590
  C      -4.240781      4.595112      3.967146
  C      -5.812188      8.024700      1.373897
  C     -12.757414     -0.831731      1.540890
  C     -11.698507     -1.057645      2.599903
  O     -11.597994     -2.144558      3.162619
  C     -10.778628      0.070739      2.935024
  C     -10.851226      1.317357      2.288156
  C      -9.965685      2.335929      2.621061
  C      -8.996073      2.099332      3.592538
  F      -8.165437      3.117094      3.896029
  C      -8.893312      0.876059      4.271935
  C      -7.911584      0.622072      5.385161
  O      -8.259666     -0.064595      6.355125
  N      -6.658923      1.147871      5.184500
  C      -6.013146      1.562772      6.248590
  C      -9.811367     -0.119576      3.931377
  H      -8.054478      4.139880      0.782066
  H      -6.814424      5.034986     -0.152517
  H      -7.624981      3.598075     -0.851757
  H      -8.321242      1.609641     -0.110005
  H      -8.772576     -0.739216      0.598205
  H      -3.165296     -1.917133      4.940766
  H      -4.758518      1.626644      2.281876
  H      -6.559606     11.541844     -0.722916
  H      -5.231058     10.866740     -1.678976
  H      -6.917287     10.673736     -2.252663
  H      -4.610483     11.122927      0.608260
  H      -3.395413     10.716462      2.746357
  H      -4.946517      3.982868      3.387412
  H      -6.509300      7.270186      1.008697
  H     -13.343565     -1.748869      1.420685
  H     -12.296451     -0.562528      0.578181
  H     -13.424298     -0.003020      1.822716
  H     -11.603315      1.500092      1.520691
  H     -10.010649      3.316409      2.145620
  H      -6.560140      1.696805      7.200746
  H      -9.767749     -1.075779      4.454108
  N      -2.547168      2.008663      2.885305
  H      -2.557568      1.276797      2.170628
  H      -2.394990      2.914984      2.438307
89
Coordinates from ORCA-job orca E -6670.056463707406
  N      -2.486801      0.069353      5.462486
  Mo     -3.273345      1.804314      4.694572
  N      -4.735406      1.912727      6.248631
  C      -4.301961      2.745451      7.370106
  C      -2.839418      2.471109      7.682058
  N      -1.994196      2.409064      6.438906
  C      -0.912061      1.380687      6.602235
  C      -1.515332     -0.021097      6.519884
  C      -1.391146      3.729747      6.072961
  C      -2.448045      4.687764      5.554057
  N      -3.354214      3.934838      4.689017
  H      -0.725661     -0.759537      6.305692
  H      -1.999554     -0.317887      7.465951
  H      -0.212039      1.521467      5.768052
  H      -0.371059      1.546787      7.547582
  H      -3.005462      5.170695      6.374036
  H      -1.966846      5.506380      4.994292
  H      -0.852608      4.144259      6.941352
  H      -0.661589      3.523212      5.277598
  H      -4.900328      2.538523      8.273710
  H      -4.454054      3.808176      7.121408
  H      -2.762032      1.491924      8.170733
  H      -2.421066      3.227910      8.364129
  C      -7.182880      4.084818      0.048719
  C      -6.115420      3.200435      0.642625
  O      -4.979640      3.623058      0.852031
  C      -6.480353      1.800229      1.022327
  C      -7.625848      1.147433      0.539207
  C      -7.898002     -0.162112      0.919998
  C      -7.042803     -0.810652      1.805458
  F      -7.385703     -2.053616      2.182038
  C      -5.886339     -0.191899      2.325695
  C      -4.966024     -0.921691      3.240048
  O      -4.950854     -2.149974      3.314251
  N      -4.062121     -0.152539      3.994545
  C      -3.222324     -0.813437      4.818877
  C      -5.637802      1.116673      1.903911
  C      -6.178870     10.698575     -1.407338
  C      -6.321172      9.386825     -0.665296
  O      -7.017065      8.481849     -1.119885
  C      -5.589886      9.219231      0.626589
  C      -4.725432     10.201447      1.140839
  C      -4.062285      9.990307      2.344791
  C      -4.251595      8.790642      3.027931
  F      -3.603265      8.648965      4.204598
  C      -5.104711      7.782157      2.553846
  C      -5.359722      6.452993      3.215464
  O      -6.464363      5.913615      3.077284
  N      -4.283211      5.930978      3.902798
  C      -4.249012      4.613550      3.970274
  C      -5.772424      8.036506      1.352468
  C     -12.755624     -0.927741      1.580009
  C     -11.663815     -1.148054      2.606206
  O     -11.506948     -2.249424      3.126419
  C     -10.788292      0.006414      2.969543
  C     -10.927208      1.272163      2.372912
  C     -10.080750      2.315552      2.729936
  C      -9.082376      2.085021      3.673506
  F      -8.293218      3.127259      4.003854
  C      -8.914932      0.842846      4.304614
  C      -7.908737      0.592263      5.396720
  O      -8.220728     -0.131767      6.351727
  N      -6.671724      1.150974      5.187115
  C      -6.022359      1.562244      6.250431
  C      -9.796164     -0.177993      3.942227
  H      -8.014781      4.190159      0.761854
  H      -6.763925      5.072282     -0.170371
  H      -7.594438      3.648987     -0.874357
  H      -8.308672      1.654656     -0.141769
  H      -8.783615     -0.690164      0.566894
  H      -3.180525     -1.905151      4.914012
  H      -4.757624      1.643681      2.267133
  H      -6.484005     11.545196     -0.774172
  H      -5.129562     10.870278     -1.693382
  H      -6.800265     10.669504     -2.308543
  H      -4.567071     11.138115      0.606079
  H      -3.399414     10.743022      2.772339
  H      -4.950496      4.004565      3.382193
  H      -6.456334      7.277307      0.972140
  H     -13.304236     -1.864419      1.435758
  H     -12.329405     -0.600910      0.619139
  H     -13.450805     -0.140962      1.909289
  H     -11.701298      1.450933      1.626625
  H     -10.178662      3.310829      2.295234
  H      -6.563866      1.681018      7.207782
  H      -9.703232     -1.149766      4.428623
  N      -2.575651      2.031190      2.875398
  H      -2.593403      1.304277      2.155897
  H      -2.423155      2.940186      2.433978
89
Coordinates from ORCA-job orca E -6670.056472898737
  N      -2.496313      0.067293      5.478408
  Mo     -3.260581      1.801286      4.688219
  N      -4.743963      1.927353      6.220674
  C      -4.325054      2.771045      7.339712
  C      -2.869278      2.491358      7.677490
  N      -2.006107      2.411386      6.448325
  C      -0.933908      1.377171      6.636253
  C      -1.543901     -0.021370      6.552205
  C      -1.390794      3.725281      6.080854
  C      -2.435329      4.684760      5.540810
  N      -3.333534      3.930695      4.668690
  H      -0.755939     -0.765760      6.355876
  H      -2.045459     -0.308310      7.491293
  H      -0.219488      1.507454      5.813074
  H      -0.408124      1.546836      7.589352
  H      -3.001426      5.175391      6.350094
  H      -1.942620      5.497048      4.982486
  H      -0.862458      4.143584      6.953555
  H      -0.651407      3.508677      5.297427
  H      -4.937619      2.575656      8.236261
  H      -4.469042      3.832000      7.077819
  H      -2.805113      1.517082      8.177526
  H      -2.456756      3.252828      8.358130
  C      -7.100073      4.070588     -0.053203
  C      -6.059476      3.192071      0.595204
  O      -4.920010      3.604069      0.807537
  C      -6.448120      1.804234      0.999380
  C      -7.604147      1.162141      0.529031
  C      -7.888958     -0.139873      0.923540
  C      -7.035085     -0.793603      1.806654
  F      -7.388865     -2.032320      2.191512
  C      -5.870549     -0.185006      2.316229
  C      -4.951713     -0.919365      3.229956
  O      -4.948724     -2.147670      3.310616
  N      -4.049764     -0.153083      3.987515
  C      -3.224744     -0.815027      4.826805
  C      -5.610442      1.118381      1.884177
  C      -6.204869     10.792898     -1.346948
  C      -6.334322      9.463325     -0.634833
  O      -7.033681      8.567630     -1.102681
  C      -5.590856      9.267942      0.646421
  C      -4.726095     10.241253      1.176306
  C      -4.051771     10.004578      2.369692
  C      -4.231567      8.788699      3.026937
  F      -3.571789      8.621739      4.194291
  C      -5.084419      7.788011      2.536528
  C      -5.330119      6.443078      3.171346
  O      -6.435182      5.904799      3.032281
  N      -4.256022      5.924529      3.866454
  C      -4.220530      4.607027      3.938373
  C      -5.761957      8.067893      1.346071
  C     -12.848980     -0.972926      1.694385
  C     -11.749813     -1.180085      2.716307
  O     -11.617489     -2.261083      3.283269
  C     -10.833861     -0.037705      3.012867
  C     -10.943387      1.202830      2.360096
  C     -10.060014      2.234979      2.654711
  C      -9.054766      2.017148      3.594507
  F      -8.226633      3.048223      3.860263
  C      -8.915400      0.801178      4.279748
  C      -7.902200      0.567933      5.370578
  O      -8.224115     -0.101045      6.360886
  N      -6.667660      1.129881      5.154598
  C      -6.028930      1.567940      6.214284
  C      -9.831909     -0.207697      3.976835
  H      -7.948298      4.212239      0.634147
  H      -6.661061      5.044478     -0.294636
  H      -7.494846      3.609907     -0.970470
  H      -8.284457      1.671850     -0.153313
  H      -8.780461     -0.660068      0.578349
  H      -3.190928     -1.907276      4.929187
  H      -4.723176      1.637687      2.237160
  H      -6.507386     11.622802     -0.690803
  H      -5.159645     10.975954     -1.638712
  H      -6.834735     10.782910     -2.242897
  H      -4.575907     11.190815      0.662136
  H      -3.387052     10.749486      2.808561
  H      -4.920411      3.995943      3.349613
  H      -6.445586      7.315578      0.953705
  H     -13.428295     -1.897763      1.600713
  H     -12.426214     -0.704561      0.714226
  H     -13.515227     -0.149440      1.995070
  H     -11.723358      1.371516      1.617170
  H     -10.133301      3.210689      2.173434
  H      -6.579695      1.699953      7.164187
  H      -9.760856     -1.158540      4.507241
  N      -2.530068      2.012982      2.879913
  H      -2.539178      1.281846      2.164602
  H      -2.367307      2.918566      2.434891
89
Coordinates from ORCA-job orca E -6670.056603028671
  N      -2.489711      0.065809      5.472661
  Mo     -3.263801      1.800912      4.694062
  N      -4.735719      1.921197      6.237720
  C      -4.307770      2.758432      7.358113
  C      -2.849045      2.478162      7.682660
  N      -1.995041      2.406450      6.446327
  C      -0.918873      1.373974      6.621500
  C      -1.527207     -0.025548      6.537970
  C      -1.384153      3.723125      6.079490
  C      -2.433933      4.683278      5.550676
  N      -3.337114      3.931062      4.681930
  H      -0.739140     -0.767730      6.331723
  H      -2.020027     -0.317679      7.480824
  H      -0.211593      1.509300      5.792623
  H      -0.385083      1.541038      7.570696
  H      -2.995161      5.169709      6.365920
  H      -1.946671      5.498953      4.992021
  H      -0.849769      4.138781      6.949867
  H      -0.650192      3.510836      5.289699
  H      -4.913474      2.557794      8.258189
  H      -4.453973      3.820526      7.103556
  H      -2.780346      1.500847      8.176429
  H      -2.431954      3.235915      8.364565
  C      -7.146504      4.070277     -0.009893
  C      -6.096156      3.197353      0.629572
  O      -4.958859      3.616552      0.838422
  C      -6.468362      1.800834      1.016460
  C      -7.613628      1.149415      0.532258
  C      -7.887700     -0.158865      0.914810
  C      -7.033589     -0.808970      1.800256
  F      -7.375899     -2.053590      2.173243
  C      -5.878736     -0.191131      2.323406
  C      -4.960401     -0.922145      3.239815
  O      -4.948764     -2.150355      3.315176
  N      -4.055903     -0.154530      3.994438
  C      -3.223234     -0.816190      4.825762
  C      -5.628445      1.117123      1.900807
  C      -6.222008     10.733882     -1.366546
  C      -6.353060      9.415011     -0.635207
  O      -7.060284      8.516543     -1.085169
  C      -5.605561      9.236256      0.645985
  C      -4.734819     10.214167      1.157729
  C      -4.056947      9.992965      2.351725
  C      -4.238173      8.787680      3.027315
  F      -3.575155      8.636186      4.194621
  C      -5.096917      7.783053      2.555338
  C      -5.344783      6.448956      3.210338
  O      -6.450302      5.909824      3.077777
  N      -4.264591      5.927448      3.892908
  C      -4.229266      4.609856      3.960308
  C      -5.779342      8.047646      1.364389
  C     -12.802469     -0.935452      1.634260
  C     -11.721435     -1.141389      2.674903
  O     -11.593373     -2.224863      3.238534
  C     -10.810844      0.001051      2.986797
  C     -10.911840      1.242682      2.334556
  C     -10.033997      2.274831      2.645170
  C      -9.043420      2.056822      3.599850
  F      -8.218971      3.086825      3.879705
  C      -8.912636      0.839402      4.284709
  C      -7.912936      0.605571      5.386964
  O      -8.240464     -0.081947      6.363590
  N      -6.669987      1.149855      5.174260
  C      -6.022513      1.569387      6.235888
  C      -9.823145     -0.170377      3.966006
  H      -7.992059      4.200780      0.682621
  H      -6.716932      5.048884     -0.247477
  H      -7.542592      3.611286     -0.928391
  H      -8.295060      1.657312     -0.150127
  H      -8.772874     -0.686245      0.560679
  H      -3.186050     -1.907973      4.924710
  H      -4.749629      1.644214      2.265418
  H      -6.518199     11.574226     -0.720809
  H      -5.177161     10.908798     -1.666061
  H      -6.856512     10.713433     -2.258882
  H      -4.582886     11.155194      0.628764
  H      -3.388419     10.741997      2.777073
  H      -4.932727      4.000931      3.374210
  H      -6.468360      7.292207      0.986266
  H     -13.376860     -1.861701      1.527941
  H     -12.363435     -0.662785      0.662360
  H     -13.476373     -0.115610      1.925512
  H     -11.680522      1.411402      1.580256
  H     -10.100723      3.251372      2.164562
  H      -6.569031      1.702681      7.188380
  H      -9.758301     -1.122424      4.494194
  N      -2.554000      2.018751      2.878609
  H      -2.568818      1.289403      2.161646
  H      -2.397979      2.925876      2.434627
89
Coordinates from ORCA-job orca E -6670.056571927757
  N      -2.463358      0.071386      5.468915
  Mo     -3.255396      1.801859      4.698080
  N      -4.724965      1.907447      6.243983
  C      -4.299607      2.738626      7.369873
  C      -2.837878      2.466995      7.688621
  N      -1.985643      2.410859      6.449933
  C      -0.899345      1.387769      6.617774
  C      -1.495556     -0.016736      6.530312
  C      -1.386029      3.734654      6.088835
  C      -2.443976      4.688428      5.565030
  N      -3.340767      3.932559      4.692667
  H      -0.701508     -0.750968      6.317352
  H      -1.982178     -0.318182      7.473941
  H      -0.195603      1.533517      5.787426
  H      -0.364220      1.555562      7.566183
  H      -3.009239      5.165982      6.382769
  H      -1.964261      5.511338      5.010132
  H      -0.854148      4.150670      6.960661
  H      -0.650975      3.532358      5.297351
  H      -4.901942      2.526957      8.269710
  H      -4.453763      3.801390      7.123827
  H      -2.760938      1.486460      8.174968
  H      -2.424927      3.222669      8.375319
  C      -7.217232      4.039158      0.049828
  C      -6.139387      3.167778      0.643442
  O      -5.008396      3.603921      0.850995
  C      -6.488075      1.764972      1.027939
  C      -7.625636      1.097255      0.546753
  C      -7.879589     -0.215548      0.928478
  C      -7.013658     -0.853116      1.811553
  F      -7.337080     -2.102110      2.184448
  C      -5.865644     -0.218701      2.332199
  C      -4.934923     -0.937676      3.245143
  O      -4.914254     -2.165051      3.327513
  N      -4.035148     -0.160743      3.997478
  C      -3.193002     -0.815726      4.824052
  C      -5.635693      1.093173      1.909362
  C      -6.226030     10.685137     -1.390486
  C      -6.362867      9.374884     -0.644852
  O      -7.061809      8.468915     -1.092513
  C      -5.619850      9.209173      0.640567
  C      -4.753734     10.193927      1.147277
  C      -4.079857      9.985018      2.345549
  C      -4.259800      8.784864      3.030080
  F      -3.601087      8.644936      4.201094
  C      -5.114095      7.773911      2.563370
  C      -5.359661      6.444627      3.227726
  O      -6.466143      5.905468      3.103803
  N      -4.277312      5.926227      3.908237
  C      -4.236253      4.608844      3.972697
  C      -5.793511      8.026170      1.368271
  C     -12.789275     -0.838549      1.575818
  C     -11.702147     -1.074664      2.603177
  O     -11.578309     -2.170963      3.142690
  C     -10.792688      0.059379      2.946821
  C     -10.893700      1.317969      2.327879
  C     -10.016497      2.341559      2.667224
  C      -9.027268      2.098687      3.616985
  F      -8.204661      3.121020      3.927608
  C      -8.897331      0.863720      4.270276
  C      -7.899153      0.602716      5.367212
  O      -8.232709     -0.096380      6.334203
  N      -6.655538      1.150464      5.167095
  C      -6.011644      1.556454      6.236158
  C      -9.807023     -0.137672      3.923772
  H      -8.043588      4.145818      0.769183
  H      -6.806540      5.027270     -0.180491
  H      -7.634804      3.592667     -0.865768
  H      -8.316515      1.595757     -0.132776
  H      -8.758935     -0.756053      0.576956
  H      -3.145383     -1.906899      4.920668
  H      -4.763606      1.633199      2.272652
  H      -6.529497     11.532524     -0.757586
  H      -5.178352     10.858059     -1.682155
  H      -6.852144     10.653270     -2.288227
  H      -4.602320     11.130777      0.610933
  H      -3.415509     10.739773      2.767254
  H      -4.934281      3.998186      3.382531
  H      -6.479077      7.265440      0.993625
  H     -13.366130     -1.760431      1.447913
  H     -12.356315     -0.539782      0.608831
  H     -13.459299     -0.026351      1.894216
  H     -11.661629      1.506161      1.577578
  H     -10.083471      3.330773      2.213400
  H      -6.561179      1.681234      7.188282
  H      -9.742765     -1.103269      4.426415
  N      -2.561925      2.029588      2.877867
  H      -2.577473      1.302679      2.158514
  H      -2.416037      2.939390      2.436136
89
Coordinates from ORCA-job orca E -6670.056641246814
  N      -2.482768      0.071138      5.467216
  Mo     -3.264351      1.804602      4.693566
  N      -4.733973      1.921088      6.238581
  C      -4.305839      2.753410      7.362534
  C      -2.846324      2.473738      7.683764
  N      -1.993342      2.409212      6.446325
  C      -0.913654      1.379863      6.617351
  C      -1.517523     -0.021094      6.530000
  C      -1.386251      3.728759      6.084158
  C      -2.438516      4.687263      5.558063
  N      -3.337790      3.935305      4.684964
  H      -0.727745     -0.760024      6.318889
  H      -2.007219     -0.318422      7.472736
  H      -0.207570      1.520027      5.788312
  H      -0.379595      1.545940      7.566561
  H      -3.002471      5.168241      6.374654
  H      -1.953953      5.507057      5.003218
  H      -0.853322      4.143066      6.956061
  H      -0.651409      3.521350      5.293865
  H      -4.910062      2.547342      8.262368
  H      -4.454153      3.816464      7.113213
  H      -2.775715      1.494192      8.172719
  H      -2.429611      3.228682      8.369040
  C      -7.181268      4.061647      0.018390
  C      -6.118814      3.186227      0.634114
  O      -4.984173      3.612051      0.843850
  C      -6.482251      1.786844      1.019486
  C      -7.624394      1.128751      0.536463
  C      -7.889693     -0.181335      0.918529
  C      -7.030929     -0.826408      1.803300
  F      -7.366524     -2.072967      2.176053
  C      -5.879422     -0.201760      2.325795
  C      -4.956550     -0.926557      3.242287
  O      -4.943908     -2.154364      3.325166
  N      -4.053478     -0.153933      3.994127
  C      -3.216022     -0.812822      4.822591
  C      -5.638042      1.108295      1.903469
  C      -6.203128     10.728091     -1.377376
  C      -6.339591      9.412330     -0.641570
  O      -7.043442      8.512002     -1.093123
  C      -5.596533      9.236467      0.642641
  C      -4.728477     10.216013      1.155781
  C      -4.054932      9.997807      2.352876
  C      -4.237988      8.793697      3.030034
  F      -3.579383      8.644231      4.200204
  C      -5.094336      7.787705      2.556809
  C      -5.343827      6.454998      3.214067
  O      -6.452347      5.920635      3.088720
  N      -4.264467      5.932654      3.896822
  C      -4.228967      4.615090      3.962701
  C      -5.772216      8.049037      1.362639
  C     -12.797019     -0.926987      1.622261
  C     -11.708810     -1.138532      2.654271
  O     -11.576018     -2.225409      3.210233
  C     -10.803649      0.005762      2.974837
  C     -10.911296      1.252125      2.332837
  C     -10.037652      2.285828      2.650248
  C      -9.044718      2.064510      3.601772
  F      -8.226285      3.096752      3.890682
  C      -8.908139      0.842594      4.277421
  C      -7.907492      0.605460      5.378119
  O      -8.234139     -0.085761      6.352429
  N      -6.666643      1.155747      5.168796
  C      -6.021257      1.571662      6.233283
  C      -9.814528     -0.168612      3.951887
  H      -8.014633      4.184823      0.727168
  H      -6.757936      5.043290     -0.218494
  H      -7.593148      3.609334     -0.896174
  H      -8.309735      1.632835     -0.144664
  H      -8.771893     -0.714190      0.565323
  H      -3.174304     -1.904565      4.920807
  H      -4.763053      1.640951      2.268632
  H      -6.504677     11.570841     -0.737263
  H      -5.156157     10.902342     -1.669560
  H      -6.830900     10.703862     -2.274407
  H      -4.575266     11.156126      0.625555
  H      -3.388638     10.748256      2.779241
  H      -4.929482      4.007010      3.372145
  H      -6.458949      7.292317      0.982776
  H     -13.367752     -1.854771      1.509856
  H     -12.365412     -0.641983      0.650643
  H     -13.473017     -0.113380      1.926413
  H     -11.681905      1.423547      1.581001
  H     -10.109910      3.266008      2.177905
  H      -6.568863      1.699770      7.185828
  H      -9.745175     -1.124437      4.472848
  N      -2.568317      2.026020      2.873463
  H      -2.589555      1.299262      2.154059
  H      -2.416088      2.934767      2.431359
89
Coordinates from ORCA-job orca E -6670.056642871201
  N      -2.477519      0.070779      5.467550
  Mo     -3.259373      1.804352      4.694820
  N      -4.730714      1.919440      6.237916
  C      -4.304149      2.750169      7.363703
  C      -2.844905      2.470390      7.686349
  N      -1.990345      2.407870      6.449913
  C      -0.910173      1.379000      6.620939
  C      -1.513102     -0.022280      6.531171
  C      -1.383622      3.728246      6.089750
  C      -2.435847      4.686617      5.563337
  N      -3.333348      3.934912      4.688257
  H      -0.722666     -0.760432      6.319718
  H      -2.003467     -0.321272      7.473103
  H      -0.203224      1.520821      5.792884
  H      -0.377277      1.544246      7.570970
  H      -3.001393      5.165933      6.379791
  H      -1.951255      5.507581      5.010159
  H      -0.851947      4.142095      6.962665
  H      -0.647703      3.522133      5.300113
  H      -4.909448      2.542399      8.262404
  H      -4.452529      3.813530      7.115950
  H      -2.774774      1.490135      8.174085
  H      -2.429202      3.224416      8.373270
  C      -7.177300      4.056423      0.008263
  C      -6.118609      3.185489      0.636532
  O      -4.983925      3.611654      0.845628
  C      -6.481747      1.786417      1.022883
  C      -7.623294      1.127436      0.539717
  C      -7.887526     -0.182899      0.921825
  C      -7.027608     -0.827849      1.805528
  F      -7.361222     -2.075343      2.176751
  C      -5.876594     -0.202311      2.328284
  C      -4.952590     -0.926983      3.243842
  O      -4.936944     -2.154849      3.323872
  N      -4.048292     -0.154329      3.994190
  C      -3.209945     -0.813140      4.821783
  C      -5.636939      1.108444      1.906873
  C      -6.219960     10.710003     -1.378801
  C      -6.353245      9.396219     -0.638613
  O      -7.058099      8.494119     -1.085077
  C      -5.607726      9.225516      0.644841
  C      -4.740016     10.207833      1.153224
  C      -4.063905      9.994317      2.349682
  C      -4.243966      8.792116      3.030940
  F      -3.582611      8.647163      4.200098
  C      -5.100016      7.783568      2.562656
  C      -5.346769      6.452917      3.224857
  O      -6.452879      5.913753      3.097689
  N      -4.264554      5.931967      3.904156
  C      -4.225760      4.614367      3.967302
  C      -5.780618      8.040241      1.369022
  C     -12.801113     -0.902145      1.616047
  C     -11.714007     -1.119304      2.648065
  O     -11.583827     -2.208214      3.200577
  C     -10.803968      0.020938      2.969708
  C     -10.907711      1.269055      2.330388
  C     -10.029965      2.298747      2.649227
  C      -9.036904      2.071860      3.599302
  F      -8.213913      3.100322      3.888886
  C      -8.903799      0.847887      4.271958
  C      -7.902407      0.604078      5.370378
  O      -8.231183     -0.086087      6.344927
  N      -6.661570      1.155408      5.164190
  C      -6.017590      1.568774      6.230594
  C      -9.814164     -0.159428      3.945207
  H      -8.013860      4.186939      0.711922
  H      -6.751735      5.035459     -0.234856
  H      -7.585710      3.596742     -0.904306
  H      -8.309080      1.631120     -0.141331
  H      -8.769204     -0.716641      0.568523
  H      -3.167682     -1.904861      4.919479
  H      -4.762386      1.642231      2.272199
  H      -6.522105     11.554215     -0.740940
  H      -5.173700     10.885181     -1.673054
  H      -6.849063     10.681990     -2.274712
  H      -4.589000     11.146433      0.619703
  H      -3.397675     10.746988      2.772321
  H      -4.926231      4.006058      3.376922
  H      -6.467237      7.281652      0.992989
  H     -13.374934     -1.827842      1.501481
  H     -12.368339     -0.616550      0.645074
  H     -13.474267     -0.086993      1.921649
  H     -11.678502      1.444788      1.579907
  H     -10.099097      3.280093      2.178865
  H      -6.566616      1.695562      7.182515
  H      -9.747578     -1.116599      4.463843
  N      -2.564728      2.026877      2.874450
  H      -2.586337      1.300711      2.154547
  H      -2.412836      2.936021      2.433125
89
Coordinates from ORCA-job orca E -6670.056654333324
  N      -2.477944      0.071732      5.467058
  Mo     -3.259205      1.805276      4.694321
  N      -4.730989      1.922373      6.236638
  C      -4.304116      2.751986      7.363137
  C      -2.845419      2.470322      7.686433
  N      -1.990182      2.407850      6.450585
  C      -0.910550      1.378551      6.621950
  C      -1.513923     -0.022385      6.530986
  C      -1.382510      3.728035      6.091517
  C      -2.433760      4.686993      5.564449
  N      -3.330192      3.935945      4.687746
  H      -0.723714     -0.760660      6.319135
  H      -2.004721     -0.321922      7.472505
  H      -0.202879      1.520538      5.794540
  H      -0.378363      1.543209      7.572474
  H      -3.000327      5.165753      6.380524
  H      -1.948387      5.508265      5.012427
  H      -0.851461      4.141350      6.965065
  H      -0.645924      3.521916      5.302479
  H      -4.910104      2.544143      8.261350
  H      -4.451379      3.815628      7.116024
  H      -2.776764      1.489620      8.173489
  H      -2.429313      3.223308      8.374271
  C      -7.183283      4.053563      0.008461
  C      -6.123170      3.183706      0.635834
  O      -4.990589      3.613151      0.849518
  C      -6.483862      1.783572      1.020606
  C      -7.622986      1.122204      0.534892
  C      -7.884969     -0.188772      0.916096
  C      -7.025394     -0.832031      1.801421
  F      -7.356952     -2.080499      2.171208
  C      -5.876879     -0.204165      2.326813
  C      -4.953080     -0.927277      3.243873
  O      -4.938773     -2.154948      3.327016
  N      -4.048910     -0.153791      3.993760
  C      -3.210871     -0.812263      4.821867
  C      -5.639449      1.107228      1.906193
  C      -6.217352     10.715998     -1.375818
  C      -6.350671      9.401818     -0.636529
  O      -7.055415      8.500016     -1.083751
  C      -5.604681      9.229933      0.646491
  C      -4.737071     10.211921      1.155740
  C      -4.060435      9.997178      2.351700
  C      -4.239864      8.794052      3.031502
  F      -3.577955      8.647560      4.200159
  C      -5.095927      7.785937      2.562409
  C      -5.342029      6.454451      3.223131
  O      -6.449746      5.917709      3.100251
  N      -4.260195      5.933535      3.903007
  C      -4.221665      4.615938      3.966104
  C      -5.777121      8.043802      1.369399
  C     -12.803409     -0.909954      1.622564
  C     -11.716050     -1.123057      2.655080
  O     -11.587109     -2.209135      3.213477
  C     -10.805320      0.018068      2.971356
  C     -10.907899      1.263004      2.325760
  C     -10.029574      2.293733      2.639738
  C      -9.037262      2.071027      3.591584
  F      -8.213739      3.100366      3.876375
  C      -8.905158      0.850257      4.270268
  C      -7.904656      0.610922      5.370533
  O      -8.232983     -0.079381      6.345160
  N      -6.663188      1.160501      5.162933
  C      -6.018196      1.572883      6.229125
  C      -9.816022     -0.158039      3.947952
  H      -8.019279      4.183021      0.713053
  H      -6.759042      5.033251     -0.234485
  H      -7.592361      3.593890     -0.903765
  H      -8.308688      1.624639     -0.147165
  H      -8.764900     -0.724383      0.561083
  H      -3.168626     -1.903954      4.920045
  H      -4.767572      1.643166      2.274061
  H      -6.520981     11.559568     -0.737775
  H      -5.170891     10.892229     -1.668664
  H      -6.845435     10.688027     -2.272470
  H      -4.586548     11.151203      0.623289
  H      -3.394261     10.749546      2.774951
  H      -4.921561      4.008042      3.374598
  H      -6.463728      7.285505      0.992662
  H     -13.377975     -1.835695      1.512645
  H     -12.370856     -0.629163      0.650119
  H     -13.475898     -0.092892      1.924719
  H     -11.678292      1.435603      1.574027
  H     -10.097797      3.272680      2.164356
  H      -6.567033      1.700541      7.181040
  H      -9.750235     -1.112733      4.471321
  N      -2.568069      2.026926      2.872649
  H      -2.591846      1.301057      2.152553
  H      -2.416808      2.936178      2.431326
89
Coordinates from ORCA-job orca E -6670.056660733088
  N      -2.478334      0.074613      5.461106
  Mo     -3.261038      1.809184      4.693317
  N      -4.731634      1.925124      6.236165
  C      -4.303606      2.750219      7.365516
  C      -2.845122      2.465854      7.687334
  N      -1.990047      2.407148      6.451313
  C      -0.910295      1.377554      6.619503
  C      -1.513359     -0.023050      6.523935
  C      -1.382053      3.728243      6.096528
  C      -2.432795      4.688703      5.571576
  N      -3.327821      3.940097      4.691432
  H      -0.723233     -0.760381      6.308527
  H      -2.003312     -0.326205      7.464694
  H      -0.202500      1.522353      5.792696
  H      -0.378242      1.539335      7.570591
  H      -3.000512      5.164421      6.388622
  H      -1.947179      5.511970      5.022798
  H      -0.851385      4.138966      6.971527
  H      -0.645069      3.524409      5.307248
  H      -4.909509      2.539442      8.263089
  H      -4.450203      3.814833      7.122343
  H      -2.777549      1.483267      8.170702
  H      -2.428164      3.215687      8.378116
  C      -7.190696      4.062773      0.018701
  C      -6.128553      3.189673      0.638231
  O      -4.996355      3.619410      0.853280
  C      -6.488442      1.788493      1.020028
  C      -7.627567      1.127380      0.533762
  C      -7.888977     -0.184099      0.913459
  C      -7.029044     -0.828199      1.797911
  F      -7.360827     -2.077006      2.166328
  C      -5.880701     -0.200569      2.324069
  C      -4.957153     -0.923438      3.241448
  O      -4.945662     -2.150949      3.328066
  N      -4.052095     -0.149732      3.990351
  C      -3.212734     -0.808714      4.816498
  C      -5.644039      1.111410      1.904957
  C      -6.206593     10.705538     -1.384881
  C      -6.341887      9.394698     -0.640173
  O      -7.046473      8.491457     -1.084740
  C      -5.597599      9.227539      0.644459
  C      -4.730422     10.211230      1.151209
  C      -4.055273     10.000733      2.348806
  C      -4.235728      8.800055      3.032664
  F      -3.575255      8.657196      4.202610
  C      -5.091692      7.790649      2.566352
  C      -5.339166      6.461805      3.231742
  O      -6.448613      5.927740      3.113836
  N      -4.257142      5.939769      3.910347
  C      -4.218919      4.622122      3.971042
  C      -5.771354      8.044131      1.371562
  C     -12.799237     -0.924546      1.623426
  C     -11.710170     -1.134193      2.654791
  O     -11.577577     -2.219702      3.213496
  C     -10.803316      0.010045      2.970883
  C     -10.910186      1.254565      2.325204
  C     -10.035157      2.288245      2.638781
  C      -9.041871      2.068929      3.590428
  F      -8.222170      3.101199      3.875311
  C      -8.905702      0.848773      4.269379
  C      -7.904037      0.612306      5.369161
  O      -8.229612     -0.080415      6.343038
  N      -6.664277      1.165746      5.161394
  C      -6.018890      1.575937      6.228254
  C      -9.813391     -0.162506      3.947361
  H      -8.020926      4.193840      0.729927
  H      -6.765728      5.041822     -0.225967
  H      -7.608396      3.605433     -0.890644
  H      -8.313765      1.630530     -0.147179
  H      -8.769096     -0.719489      0.558538
  H      -3.169643     -1.900487      4.913336
  H      -4.773237      1.647731      2.274470
  H      -6.513761     11.551578     -0.751731
  H      -5.159183     10.881681     -1.674255
  H      -6.831205     10.673000     -2.283836
  H      -4.579142     11.148569      0.615552
  H      -3.389545     10.754548      2.770090
  H      -4.917887      4.015923      3.376638
  H      -6.457632      7.284553      0.996555
  H     -13.370470     -1.852298      1.513506
  H     -12.368708     -0.641393      0.650801
  H     -13.474592     -0.110198      1.926892
  H     -11.681306      1.424604      1.573572
  H     -10.106834      3.266906      2.163310
  H      -6.567006      1.700012      7.181039
  H      -9.744245     -1.116946      4.470819
  N      -2.580249      2.033481      2.868362
  H      -2.610438      1.310135      2.146017
  H      -2.430161      2.944002      2.429207
89
Coordinates from ORCA-job orca E -6670.056665397873
  N      -2.476262      0.075984      5.459942
  Mo     -3.257932      1.810822      4.692796
  N      -4.730464      1.928383      6.233190
  C      -4.303099      2.751228      7.364467
  C      -2.845587      2.464372      7.688436
  N      -1.988426      2.406652      6.454019
  C      -0.909434      1.376480      6.622855
  C      -1.512782     -0.023675      6.524051
  C      -1.378980      3.727769      6.101953
  C      -2.428012      4.689243      5.575653
  N      -3.320726      3.941746      4.692404
  H      -0.722645     -0.760868      6.308338
  H      -2.004148     -0.328322      7.463563
  H      -0.199915      1.522320      5.797722
  H      -0.379199      1.536716      7.575227
  H      -2.997863      5.163833      6.391859
  H      -1.940791      5.513119      5.029199
  H      -0.849929      4.137375      6.978467
  H      -0.640433      3.524431      5.313990
  H      -4.910831      2.539742      8.260618
  H      -4.448075      3.816360      7.122689
  H      -2.780354      1.480894      8.170380
  H      -2.428908      3.212434      8.381354
  C      -7.196625      4.058363      0.013710
  C      -6.135144      3.188999      0.639599
  O      -5.005502      3.622828      0.860061
  C      -6.492158      1.786768      1.020181
  C      -7.628132      1.122411      0.530819
  C      -7.886450     -0.189937      0.909475
  C      -7.026394     -0.832059      1.795262
  F      -7.354889     -2.082422      2.161364
  C      -5.881046     -0.201403      2.324348
  C      -4.956885     -0.922687      3.242481
  O      -4.944291     -2.150111      3.329676
  N      -4.050348     -0.148357      3.989140
  C      -3.210893     -0.807198      4.815200
  C      -5.647913      1.111754      1.906906
  C      -6.209750     10.700584     -1.384601
  C      -6.343626      9.390780     -0.637801
  O      -7.047264      8.486086     -1.080984
  C      -5.598383      9.225978      0.646550
  C      -4.731982     10.211164      1.151745
  C      -4.055535     10.002518      2.348959
  C      -4.233909      8.802172      3.033940
  F      -3.571828      8.660583      4.203138
  C      -5.089309      7.791543      2.569378
  C      -5.334843      6.463138      3.236136
  O      -6.444371      5.928663      3.121057
  N      -4.251774      5.941894      3.913747
  C      -4.211739      4.624232      3.972282
  C      -5.770309      8.043128      1.374965
  C     -12.801937     -0.922107      1.625338
  C     -11.711545     -1.131409      2.655362
  O     -11.578884     -2.216365      3.215089
  C     -10.804146      0.012903      2.969688
  C     -10.911877      1.257185      2.323704
  C     -10.036566      2.291025      2.635874
  C      -9.042091      2.072132      3.586409
  F      -8.222296      3.104682      3.869893
  C      -8.904987      0.852226      4.265625
  C      -7.902204      0.615498      5.364280
  O      -8.226279     -0.079195      6.337325
  N      -6.663032      1.170421      5.156691
  C      -6.017589      1.578733      6.224269
  C      -9.813010     -0.159197      3.944899
  H      -8.027887      4.192787      0.723167
  H      -6.771765      5.036525     -0.234689
  H      -7.613222      3.596696     -0.893879
  H      -8.314185      1.623675     -0.151690
  H      -8.764064     -0.727925      0.552273
  H      -3.167943     -1.898978      4.912453
  H      -4.780242      1.651003      2.279226
  H      -6.520892     11.546775     -0.753591
  H      -5.162196     10.879260     -1.671731
  H      -6.832285     10.664883     -2.284859
  H      -4.582291     11.148215      0.615140
  H      -3.390214     10.757490      2.768920
  H      -4.909789      4.018467      3.376306
  H      -6.456100      7.282547      1.001310
  H     -13.373638     -1.849757      1.516740
  H     -12.372665     -0.639610      0.651963
  H     -13.476597     -0.107403      1.929267
  H     -11.683945      1.426973      1.572964
  H     -10.108917      3.269457      2.160097
  H      -6.565897      1.701316      7.177133
  H      -9.743067     -1.113433      4.468664
  N      -2.582315      2.034824      2.866130
  H      -2.615547      1.312304      2.143189
  H      -2.432474      2.945727      2.427682
89
Coordinates from ORCA-job orca E -6670.056667241006
  N      -2.474724      0.075560      5.460232
  Mo     -3.255232      1.810611      4.692837
  N      -4.729302      1.929241      6.231492
  C      -4.302471      2.751559      7.363370
  C      -2.845596      2.463509      7.689182
  N      -1.986957      2.405634      6.455909
  C      -0.908698      1.374890      6.625700
  C      -1.512587     -0.024905      6.525558
  C      -1.376356      3.726490      6.104833
  C      -2.424194      4.688636      5.577296
  N      -3.316025      3.941472      4.693027
  H      -0.722505     -0.762374      6.310508
  H      -2.005294     -0.329730      7.464338
  H      -0.197984      1.520795      5.801588
  H      -0.379587      1.534395      7.578829
  H      -2.994900      5.163476      6.392758
  H      -1.935702      5.512227      5.031509
  H      -0.848131      4.135696      6.982037
  H      -0.636979      3.522895      5.317712
  H      -4.911551      2.540486      8.258695
  H      -4.446306      3.816815      7.121552
  H      -2.781784      1.479819      8.170925
  H      -2.429317      3.211021      8.382941
  C      -7.193240      4.058571      0.011555
  C      -6.132962      3.189587      0.640014
  O      -5.003548      3.623520      0.861519
  C      -6.490322      1.787474      1.020510
  C      -7.626317      1.123300      0.530934
  C      -7.884980     -0.189011      0.909592
  C      -7.025066     -0.831393      1.795312
  F      -7.353705     -2.081747      2.161197
  C      -5.879542     -0.200991      2.324470
  C      -4.955461     -0.922561      3.242514
  O      -4.944091     -2.149909      3.330684
  N      -4.048200     -0.148535      3.988650
  C      -3.209572     -0.807457      4.815394
  C      -5.646287      1.112208      1.907300
  C      -6.220172     10.691613     -1.384512
  C      -6.350503      9.382235     -0.636300
  O      -7.054508      8.476476     -1.076736
  C      -5.603739      9.220281      0.647499
  C      -4.737711     10.207079      1.150211
  C      -4.059515     10.000794      2.346832
  C      -4.235748      8.801242      3.033743
  F      -3.571874      8.661842      4.202163
  C      -5.090923      7.789225      2.571855
  C      -5.334466      6.461602      3.240723
  O      -6.443492      5.925713      3.127397
  N      -4.249824      5.941408      3.916754
  C      -4.208038      4.623769      3.973893
  C      -5.773717      8.038416      1.377952
  C     -12.802841     -0.913293      1.622227
  C     -11.713759     -1.123917      2.653360
  O     -11.582023     -2.209480      3.212117
  C     -10.804657      0.019023      2.967844
  C     -10.911053      1.263827      2.322602
  C     -10.034421      2.296386      2.635228
  C      -9.039833      2.075734      3.585239
  F      -8.218463      3.107014      3.868769
  C      -8.903899      0.855222      4.263598
  C      -7.900849      0.616229      5.361443
  O      -8.225018     -0.079226      6.333954
  N      -6.661651      1.171343      5.154513
  C      -6.016205      1.578701      6.222413
  C      -9.813297     -0.154921      3.942532
  H      -8.024302      4.196058      0.720659
  H      -6.767142      5.035571     -0.239251
  H      -7.610536      3.595152     -0.894828
  H      -8.312141      1.624568     -0.151806
  H      -8.762611     -0.726892      0.552164
  H      -3.167213     -1.899181      4.913173
  H      -4.778669      1.651487      2.279847
  H      -6.533455     11.537540     -0.754164
  H      -5.173221     10.872916     -1.672173
  H      -6.843038     10.653414     -2.284429
  H      -4.589670     11.143525      0.612090
  H      -3.394378     10.757007      2.764818
  H      -4.905918      4.017921      3.377804
  H      -6.459279      7.276601      1.006414
  H     -13.375416     -1.840308      1.512840
  H     -12.372211     -0.631097      0.649348
  H     -13.476930     -0.097944      1.925551
  H     -11.683126      1.434988      1.572217
  H     -10.105704      3.275189      2.160039
  H      -6.564528      1.700581      7.175364
  H      -9.744222     -1.109504      4.465721
  N      -2.581584      2.034268      2.865534
  H      -2.616449      1.312089      2.142374
  H      -2.431250      2.945243      2.427442
89
Coordinates from ORCA-job orca E -6670.056668085695
  N      -2.475469      0.075455      5.459820
  Mo     -3.254675      1.810951      4.692267
  N      -4.729372      1.930692      6.230168
  C      -4.302420      2.753196      7.361859
  C      -2.845997      2.464111      7.688791
  N      -1.986635      2.405250      6.456132
  C      -0.909422      1.373578      6.626648
  C      -1.514379     -0.025659      6.526035
  C      -1.374582      3.725438      6.105254
  C      -2.421188      4.688543      5.576925
  N      -3.313332      3.941821      4.692739
  H      -0.724703     -0.763785      6.311770
  H      -2.008188     -0.329993      7.464384
  H      -0.197945      1.518879      5.803091
  H      -0.380822      1.532506      7.580165
  H      -2.991689      5.164513      6.391870
  H      -1.931382      5.511237      5.030954
  H      -0.846426      4.134237      6.982687
  H      -0.635016      3.521014      5.318535
  H      -4.912299      2.543228      8.256901
  H      -4.445179      3.818448      7.119349
  H      -2.783277      1.480500      8.170842
  H      -2.429678      3.211510      8.382658
  C      -7.193696      4.061750      0.013236
  C      -6.133717      3.192634      0.642059
  O      -5.003947      3.626080      0.862752
  C      -6.491043      1.790213      1.021484
  C      -7.627061      1.126424      0.531444
  C      -7.885992     -0.186060      0.909376
  C      -7.026305     -0.829017      1.794885
  F      -7.355382     -2.079351      2.160437
  C      -5.880627     -0.199088      2.324312
  C      -4.956872     -0.921215      3.242264
  O      -4.945967     -2.148606      3.330134
  N      -4.048726     -0.147795      3.987919
  C      -3.210913     -0.807170      4.815086
  C      -5.647080      1.114260      1.907842
  C      -6.221637     10.687344     -1.385616
  C      -6.351965      9.378977     -0.635623
  O      -7.054776      8.472066     -1.075622
  C      -5.604461      9.218377      0.647900
  C      -4.738112     10.205655      1.149122
  C      -4.059201     10.000530      2.345542
  C      -4.234971      8.801643      3.033751
  F      -3.570358      8.663345      4.201880
  C      -5.090473      7.789219      2.573398
  C      -5.333710      6.462211      3.243542
  O      -6.442634      5.926022      3.131031
  N      -4.248307      5.941963      3.918463
  C      -4.206165      4.624323      3.974722
  C      -5.773987      8.037259      1.379645
  C     -12.800867     -0.914828      1.620276
  C     -11.711674     -1.125567      2.651297
  O     -11.580257     -2.211006      3.210357
  C     -10.803582      0.017848      2.966965
  C     -10.910808      1.263106      2.322705
  C     -10.035085      2.296099      2.636402
  C      -9.040443      2.075434      3.586368
  F      -8.219907      3.107117      3.870804
  C      -8.903727      0.854499      4.263780
  C      -7.900401      0.615241      5.361302
  O      -8.224066     -0.080401      6.333794
  N      -6.661589      1.171160      5.154267
  C      -6.016078      1.579249      6.221777
  C      -9.812364     -0.156051      3.941797
  H      -8.024088      4.200484      0.722874
  H      -6.767119      5.038239     -0.238797
  H      -7.611920      3.597800     -0.892418
  H      -8.312752      1.628026     -0.151186
  H      -8.763632     -0.723589      0.551494
  H      -3.169548     -1.898894      4.913377
  H      -4.779384      1.653195      2.280700
  H      -6.536682     11.533786     -0.756826
  H      -5.174499     10.869364     -1.672077
  H      -6.843280     10.647306     -2.286301
  H      -4.590434     11.141590      0.610008
  H      -3.393802     10.757151      2.762386
  H      -4.904281      4.018703      3.378681
  H      -6.459792      7.275027      1.009435
  H     -13.373327     -1.841900      1.510701
  H     -12.370210     -0.632436      0.647466
  H     -13.475083     -0.099608      1.923695
  H     -11.682818      1.434262      1.572257
  H     -10.107031      3.275268      2.162051
  H      -6.563934      1.700577      7.175059
  H      -9.742572     -1.110967      4.464302
  N      -2.582122      2.034309      2.864584
  H      -2.618143      1.312294      2.141329
  H      -2.431210      2.945252      2.426638
89
Coordinates from ORCA-job orca E -6670.056668536339
  N      -2.477087      0.075332      5.460160
  Mo     -3.254900      1.811069      4.691624
  N      -4.730008      1.932211      6.229041
  C      -4.302910      2.755664      7.359975
  C      -2.846819      2.465994      7.687856
  N      -1.986982      2.405456      6.455610
  C      -0.910800      1.372914      6.627252
  C      -1.516934     -0.025822      6.527211
  C      -1.373551      3.724795      6.104072
  C      -2.419092      4.688611      5.574828
  N      -3.312002      3.941999      4.691393
  H      -0.727738     -0.764814      6.314161
  H      -2.011748     -0.328996      7.465410
  H      -0.198787      1.517036      5.803947
  H      -0.382465      1.531876      7.580917
  H      -2.989010      5.166203      6.389234
  H      -1.928187      5.510124      5.028049
  H      -0.845210      4.133603      6.981386
  H      -0.634020      3.519132      5.317653
  H      -4.913327      2.547223      8.255012
  H      -4.444815      3.820748      7.116182
  H      -2.784889      1.482778      8.170816
  H      -2.430392      3.213805      8.381214
  C      -7.195463      4.063409      0.015235
  C      -6.134864      3.193754      0.642273
  O      -5.005224      3.627314      0.863419
  C      -6.492092      1.791216      1.021393
  C      -7.627999      1.127454      0.531088
  C      -7.887020     -0.185083      0.908808
  C      -7.027614     -0.828057      1.794565
  F      -7.356886     -2.078332      2.160137
  C      -5.881974     -0.198187      2.324176
  C      -4.958544     -0.920459      3.242355
  O      -4.947700     -2.147879      3.329976
  N      -4.049924     -0.147393      3.987790
  C      -3.212990     -0.807052      4.815618
  C      -5.648243      1.115163      1.907795
  C      -6.220466     10.689581     -1.384690
  C      -6.350092      9.380663     -0.635502
  O      -7.053576      8.474178     -1.075314
  C      -5.602490      9.219654      0.647906
  C      -4.735698     10.206532      1.149141
  C      -4.056650     10.000965      2.345410
  C      -4.232753      8.802058      3.033500
  F      -3.567995      8.663356      4.201499
  C      -5.088699      7.790022      2.573130
  C      -5.332289      6.462946      3.242985
  O      -6.441374      5.927106      3.130627
  N      -4.246864      5.942298      3.917638
  C      -4.205170      4.624662      3.973898
  C      -5.772335      8.038517      1.379532
  C     -12.798849     -0.919942      1.619764
  C     -11.710224     -1.129592      2.651642
  O     -11.577613     -2.215149      3.210172
  C     -10.803239      0.014612      2.967634
  C     -10.911569      1.259902      2.323598
  C     -10.036846      2.293645      2.637575
  C      -9.042022      2.073702      3.587527
  F      -8.222592      3.106157      3.872348
  C      -8.904226      0.852768      4.264701
  C      -7.900671      0.614361      5.362205
  O      -8.223862     -0.080791      6.335154
  N      -6.662153      1.170662      5.154530
  C      -6.016626      1.580299      6.221372
  C      -9.811938     -0.158547      3.942538
  H      -8.025309      4.200989      0.725743
  H      -6.769351      5.040302     -0.235995
  H      -7.614158      3.600446     -0.890694
  H      -8.313563      1.629033     -0.151678
  H      -8.764549     -0.722535      0.550612
  H      -3.172686     -1.898749      4.914644
  H      -4.780430      1.653947      2.280680
  H      -6.535778     11.535422     -0.755217
  H      -5.173503     10.872323     -1.671288
  H      -6.842326     10.649887     -2.285234
  H      -4.587765     11.142495      0.610144
  H      -3.390866     10.757259      2.762250
  H      -4.903698      4.019195      3.378208
  H      -6.458478      7.276547      1.009429
  H     -13.370198     -1.847653      1.509650
  H     -12.367692     -0.637051      0.647311
  H     -13.474192     -0.105481      1.922652
  H     -11.683666      1.430470      1.573124
  H     -10.109700      3.272891      2.163504
  H      -6.564141      1.702008      7.174802
  H      -9.741289     -1.113460      4.464936
  N      -2.581848      2.033572      2.864011
  H      -2.618041      1.311258      2.141060
  H      -2.430350      2.944253      2.425730
