97
Coordinates from ORCA-job orca E -6203.442222511700
  N      -2.928222      1.379318      5.201714
  Mo     -3.630396      3.296959      5.137319
  N      -4.492193      3.008829      6.877966
  C      -3.634476      3.083006      8.037236
  C      -2.247403      2.540945      7.672290
  N      -1.780055      3.164060      6.424840
  C      -0.797404      2.309984      5.742926
  C      -1.527011      1.160572      5.002006
  C      -1.233668      4.503718      6.679727
  C      -1.758416      5.439072      5.579817
  N      -3.172700      5.179307      5.434453
  H      -1.266311      1.177457      3.926396
  H      -1.219887      0.181470      5.399143
  H      -0.268892      2.923073      5.009744
  H      -0.068111      1.918551      6.462951
  H      -1.547402      6.479625      5.846937
  H      -1.243448      5.218286      4.633907
  H      -1.613042      4.867251      7.637801
  H      -0.139736      4.493431      6.716544
  H      -4.031331      2.488110      8.873212
  H      -3.556607      4.127698      8.384654
  H      -2.345955      1.468242      7.493683
  H      -1.531643      2.709507      8.485964
  C      -3.891287      1.054162      4.248425
  C      -4.836937     -0.105577      4.585924
  C      -6.243225      0.143237      4.011398
  C      -6.194205      0.539444      2.562611
  N      -6.106885      1.857180      2.325421
  C      -6.033686      2.247017      1.051610
  N      -6.051730      1.500363     -0.013726
  C      -6.143547      0.154704      0.183251
  C      -6.162621     -0.697081     -0.927703
  C      -6.237351     -2.060689     -0.749632
  C      -6.291281     -2.604171      0.536146
  C      -6.277347     -1.792440      1.644928
  C      -6.208987     -0.392132      1.500359
  C      -4.019552      6.276738      5.832615
  C      -3.948816      7.528888      4.934286
  C      -4.233926      7.228957      3.463962
  C      -5.646525      6.792298      3.193062
  N      -6.525486      6.840466      4.200428
  C      -7.736170      6.349381      3.976315
  N      -8.201950      5.814045      2.877078
  C      -7.370447      5.835281      1.798664
  C      -7.839058      5.366853      0.564178
  C      -7.021022      5.405627     -0.545653
  C      -5.718170      5.894240     -0.445582
  C      -5.227135      6.348172      0.758306
  C      -6.041546      6.338504      1.905754
  C      -5.858323      2.699293      7.184936
  C      -6.706407      3.930605      7.568748
  C      -8.204210      3.626828      7.588842
  C      -8.808837      3.366599      6.234852
  N      -8.025175      3.429362      5.172759
  C      -8.553600      3.165386      3.967932
  N      -9.776915      2.809653      3.716194
  C     -10.632285      2.764724      4.772026
  C     -11.979099      2.426569      4.550929
  C     -12.857811      2.384806      5.602646
  C     -12.425863      2.673651      6.904466
  C     -11.117751      2.998952      7.151994
  C     -10.187589      3.052121      6.094308
  H      -3.496317      0.935154      3.214831
  H      -4.559395      1.981369      4.301196
  H      -4.903881     -0.201561      5.672773
  H      -4.431879     -1.035560      4.180034
  H      -6.859580     -0.746993      4.140094
  H      -6.714152      0.965079      4.560965
  H      -5.951870      3.317164      0.893592
  H      -6.115635     -0.251291     -1.908184
  H      -6.253272     -2.714570     -1.607207
  H      -6.345677     -3.674706      0.659663
  H      -6.319579     -2.225565      2.631996
  H      -5.051322      5.922164      5.820638
  H      -3.772203      6.597108      6.859951
  H      -2.960781      7.985895      5.003373
  H      -4.686084      8.243650      5.300288
  H      -4.026411      8.124434      2.869749
  H      -3.550863      6.443053      3.116649
  H      -8.421830      6.392941      4.816702
  H      -8.848888      4.989618      0.512508
  H      -7.388352      5.050413     -1.495564
  H      -5.089060      5.914683     -1.321953
  H      -4.218359      6.726028      0.821906
  H      -5.922675      1.967199      8.008017
  H      -6.313613      2.251542      6.298648
  H      -6.403608      4.286085      8.554862
  H      -6.512049      4.727167      6.846977
  H      -8.393666      2.756195      8.223492
  H      -8.732139      4.475620      8.033255
  H      -7.878638      3.223101      3.135432
  H     -12.284991      2.214431      3.538632
  H     -13.891980      2.130547      5.430016
  H     -13.133911      2.638364      7.717598
  H     -10.793684      3.222276      8.156017
  N      -2.347890      3.433698      3.442214
  H      -1.734335      3.499114      2.631269
97
Coordinates from ORCA-job orca E -6203.470482737512
  N      -2.928112      1.383582      5.205146
  Mo     -3.611237      3.317621      5.146841
  N      -4.479958      3.041796      6.890347
  C      -3.608261      3.117715      8.054744
  C      -2.233514      2.552391      7.687987
  N      -1.761343      3.170485      6.422117
  C      -0.785016      2.301758      5.726619
  C      -1.528757      1.159723      4.993300
  C      -1.201177      4.522253      6.668036
  C      -1.726653      5.456863      5.577708
  N      -3.143272      5.197403      5.457183
  H      -1.274682      1.180497      3.915922
  H      -1.230669      0.174059      5.388913
  H      -0.257338      2.915665      4.988772
  H      -0.051932      1.910615      6.448292
  H      -1.510871      6.500422      5.844937
  H      -1.228556      5.233578      4.614385
  H      -1.571348      4.887723      7.633683
  H      -0.103359      4.496732      6.698754
  H      -4.010261      2.531346      8.896131
  H      -3.516015      4.165646      8.400590
  H      -2.342236      1.477121      7.516040
  H      -1.504319      2.719243      8.495011
  C      -3.902882      1.062946      4.250000
  C      -4.866066     -0.085184      4.590970
  C      -6.273712      0.180659      4.015027
  C      -6.217954      0.593665      2.569288
  N      -6.105146      1.908085      2.345834
  C      -6.011347      2.316603      1.062768
  N      -6.035272      1.571459     -0.018061
  C      -6.154871      0.223816      0.173782
  C      -6.181646     -0.630333     -0.947032
  C      -6.283024     -1.995898     -0.772370
  C      -6.357744     -2.548182      0.520961
  C      -6.337582     -1.737255      1.635714
  C      -6.241542     -0.332046      1.493312
  C      -4.012523      6.279368      5.874748
  C      -3.945596      7.513046      4.954940
  C      -4.220492      7.194497      3.481353
  C      -5.631603      6.762715      3.171326
  N      -6.545232      6.831727      4.140673
  C      -7.777502      6.363858      3.870748
  N      -8.211992      5.831206      2.748518
  C      -7.328755      5.823641      1.707446
  C      -7.753645      5.350462      0.448716
  C      -6.883031      5.361497     -0.623930
  C      -5.564504      5.827536     -0.468450
  C      -5.117768      6.283867      0.755980
  C      -5.987866      6.300171      1.870210
  C      -5.862452      2.732352      7.184981
  C      -6.722995      3.955578      7.561320
  C      -8.216681      3.625148      7.585941
  C      -8.835782      3.344299      6.236740
  N      -8.072534      3.420217      5.156124
  C      -8.629523      3.137465      3.953387
  N      -9.862689      2.752182      3.728454
  C     -10.690579      2.692197      4.811846
  C     -12.042045      2.321967      4.628587
  C     -12.894950      2.266426      5.708876
  C     -12.432099      2.573443      7.005336
  C     -11.118438      2.930488      7.215037
  C     -10.216035      2.997822      6.126528
  H      -3.517736      0.954735      3.218766
  H      -4.581657      1.998215      4.297885
  H      -4.934306     -0.186796      5.681832
  H      -4.459979     -1.018646      4.180056
  H      -6.903308     -0.708034      4.140538
  H      -6.737144      1.006418      4.571141
  H      -5.907414      3.393959      0.915630
  H      -6.118432     -0.179869     -1.935187
  H      -6.304683     -2.652511     -1.640043
  H      -6.434121     -3.627273      0.641428
  H      -6.397379     -2.176904      2.629439
  H      -5.046931      5.915295      5.870143
  H      -3.766206      6.605005      6.904051
  H      -2.951580      7.973721      5.025036
  H      -4.685806      8.236579      5.316474
  H      -3.996370      8.085598      2.875039
  H      -3.531681      6.401517      3.148962
  H      -8.499272      6.426013      4.690159
  H      -8.776432      4.991366      0.353044
  H      -7.217251      5.001554     -1.595009
  H      -4.889954      5.826505     -1.322640
  H      -4.096356      6.643829      0.862595
  H      -5.922866      1.996865      8.008628
  H      -6.314907      2.277096      6.294148
  H      -6.424162      4.321910      8.552566
  H      -6.536968      4.755634      6.834130
  H      -8.390427      2.751085      8.232743
  H      -8.761836      4.467670      8.036764
  H      -7.965252      3.217934      3.095122
  H     -12.374508      2.095829      3.617517
  H     -13.936865      1.986387      5.564159
  H     -13.122442      2.526855      7.845578
  H     -10.769789      3.167865      8.218132
  N      -2.427168      3.459113      3.489009
  H      -1.829468      3.524067      2.659795
97
Coordinates from ORCA-job orca E -6203.491052892885
  N      -2.919192      1.362507      5.207190
  Mo     -3.587716      3.312725      5.146747
  N      -4.464604      3.056864      6.897913
  C      -3.581373      3.135640      8.063070
  C      -2.217279      2.551799      7.693995
  N      -1.742487      3.162016      6.411615
  C      -0.769520      2.280829      5.709412
  C      -1.520246      1.140007      4.985131
  C      -1.172048      4.523043      6.649537
  C      -1.698241      5.456969      5.567523
  N      -3.114712      5.194763      5.464087
  H      -1.269285      1.161427      3.906494
  H      -1.226424      0.152335      5.381846
  H      -0.244161      2.895524      4.968659
  H      -0.033965      1.895564      6.433819
  H      -1.480026      6.501496      5.836862
  H      -1.214153      5.236908      4.592263
  H      -1.536829      4.886957      7.619816
  H      -0.072496      4.483242      6.678395
  H      -3.987526      2.559824      8.911037
  H      -3.477205      4.185611      8.402504
  H      -2.331071      1.475153      7.528194
  H      -1.476452      2.720228      8.492234
  C      -3.901657      1.040206      4.252652
  C      -4.873666     -0.100488      4.603180
  C      -6.281623      0.167342      4.023848
  C      -6.213258      0.576526      2.576926
  N      -6.083798      1.883517      2.349549
  C      -5.967046      2.289053      1.055932
  N      -5.987014      1.533254     -0.026489
  C      -6.126215      0.188113      0.177683
  C      -6.150488     -0.681588     -0.939689
  C      -6.269895     -2.044823     -0.752012
  C      -6.366481     -2.588102      0.552200
  C      -6.349582     -1.764209      1.660184
  C      -6.235202     -0.358211      1.502144
  C      -4.008654      6.256269      5.902235
  C      -3.961667      7.487954      4.981624
  C      -4.244168      7.185165      3.506430
  C      -5.656989      6.755823      3.194776
  N      -6.561123      6.805757      4.166768
  C      -7.813046      6.351029      3.889676
  N      -8.256351      5.852113      2.751137
  C      -7.370936      5.862661      1.709123
  C      -7.802876      5.424386      0.432749
  C      -6.932564      5.455159     -0.640065
  C      -5.601498      5.906725     -0.473872
  C      -5.149837      6.327650      0.763461
  C      -6.022594      6.322370      1.881490
  C      -5.860008      2.756831      7.182312
  C      -6.718174      3.982042      7.547031
  C      -8.210521      3.648233      7.564413
  C      -8.821432      3.360842      6.211153
  N      -8.050850      3.438440      5.134137
  C      -8.610210      3.149786      3.923741
  N      -9.848789      2.758791      3.692804
  C     -10.676773      2.697733      4.780190
  C     -12.031112      2.321415      4.597739
  C     -12.886078      2.264968      5.681008
  C     -12.423071      2.577420      6.982184
  C     -11.106296      2.940536      7.189937
  C     -10.203695      3.008048      6.097232
  H      -3.521739      0.938412      3.222775
  H      -4.596012      1.978033      4.289273
  H      -4.942118     -0.198455      5.696129
  H      -4.463573     -1.036912      4.195663
  H      -6.917288     -0.719324      4.154027
  H      -6.743219      0.999179      4.575394
  H      -5.846720      3.365669      0.905986
  H      -6.070355     -0.241223     -1.935748
  H      -6.289410     -2.712416     -1.616601
  H      -6.457359     -3.668965      0.681948
  H      -6.426729     -2.194973      2.660883
  H      -5.040246      5.876531      5.905805
  H      -3.761848      6.577755      6.934054
  H      -2.968775      7.958791      5.051141
  H      -4.706713      8.204835      5.356713
  H      -4.027886      8.088447      2.909638
  H      -3.552740      6.401178      3.152938
  H      -8.531079      6.397260      4.716503
  H      -8.832704      5.076521      0.328542
  H      -7.271589      5.122197     -1.623542
  H      -4.925420      5.921376     -1.331745
  H      -4.121724      6.677050      0.878350
  H      -5.923733      2.020713      8.006832
  H      -6.308969      2.297969      6.288177
  H      -6.425066      4.354988      8.541231
  H      -6.526778      4.781086      6.816750
  H      -8.389477      2.775113      8.217019
  H      -8.764205      4.490549      8.012388
  H      -7.936743      3.234514      3.065451
  H     -12.365393      2.091058      3.583840
  H     -13.930924      1.980014      5.536323
  H     -13.115291      2.530223      7.826064
  H     -10.757987      3.181855      8.196487
  N      -2.516845      3.448948      3.557634
  H      -1.936733      3.506167      2.714527
97
Coordinates from ORCA-job orca E -6203.501417888032
  N      -2.938079      1.381527      5.189429
  Mo     -3.573815      3.354914      5.130431
  N      -4.476822      3.111070      6.886949
  C      -3.593931      3.183146      8.055511
  C      -2.240801      2.576861      7.689936
  N      -1.748723      3.180603      6.403401
  C      -0.780604      2.286064      5.701046
  C      -1.538190      1.154529      4.969170
  C      -1.159382      4.540342      6.650106
  C      -1.669947      5.487503      5.577839
  N      -3.087095      5.235831      5.476625
  H      -1.278470      1.181704      3.891942
  H      -1.256488      0.161914      5.361950
  H      -0.246049      2.903273      4.968642
  H      -0.053386      1.897395      6.431978
  H      -1.443358      6.528130      5.857664
  H      -1.191240      5.274310      4.597824
  H      -1.524585      4.896399      7.623376
  H      -0.060527      4.475650      6.687983
  H      -4.011613      2.613340      8.902870
  H      -3.477500      4.231221      8.396302
  H      -2.364644      1.501715      7.521900
  H      -1.493709      2.737708      8.484337
  C      -3.917709      1.074104      4.222643
  C      -4.908697     -0.054064      4.560459
  C      -6.312973      0.222804      3.969997
  C      -6.242142      0.644853      2.524802
  N      -6.111751      1.950676      2.304783
  C      -5.990003      2.365971      1.009643
  N      -6.006442      1.614316     -0.077388
  C      -6.147737      0.268694      0.123001
  C      -6.169815     -0.598941     -0.999519
  C      -6.291578     -1.961769     -0.817474
  C      -6.393945     -2.512714      0.486239
  C      -6.379778     -1.692344      1.596843
  C      -6.262255     -0.285281      1.442655
  C      -3.994601      6.282339      5.928236
  C      -3.938460      7.500722      4.994443
  C      -4.196114      7.159641      3.525859
  C      -5.601938      6.718665      3.200399
  N      -6.524625      6.806554      4.147066
  C      -7.780282      6.353082      3.851877
  N      -8.196897      5.818539      2.720165
  C      -7.280805      5.777892      1.704866
  C      -7.679445      5.284605      0.435081
  C      -6.778490      5.260403     -0.610845
  C      -5.446384      5.711983     -0.426768
  C      -5.029111      6.185155      0.803334
  C      -5.935686      6.233588      1.894634
  C      -5.878597      2.814740      7.166763
  C      -6.747573      4.031458      7.522464
  C      -8.234226      3.672647      7.559139
  C      -8.864300      3.348104      6.222563
  N      -8.117122      3.417972      5.128944
  C      -8.702730      3.092150      3.936384
  N      -9.939409      2.673596      3.738613
  C     -10.739086      2.619427      4.848141
  C     -12.090639      2.212970      4.706031
  C     -12.918938      2.162625      5.810762
  C     -12.431717      2.511352      7.095477
  C     -11.116773      2.904480      7.263036
  C     -10.242626      2.966185      6.146499
  H      -3.532164      0.984039      3.194431
  H      -4.619339      2.015998      4.244957
  H      -4.987218     -0.156826      5.652291
  H      -4.496490     -0.990654      4.153062
  H      -6.950944     -0.663112      4.095373
  H      -6.775311      1.052957      4.524349
  H      -5.870300      3.444589      0.867066
  H      -6.086087     -0.155201     -1.994560
  H      -6.309300     -2.626762     -1.684977
  H      -6.487246     -3.594581      0.610021
  H      -6.461805     -2.127090      2.595927
  H      -5.023139      5.895309      5.922252
  H      -3.762265      6.603485      6.964080
  H      -2.947092      7.975907      5.070566
  H      -4.688547      8.224560      5.348978
  H      -3.969260      8.044011      2.903686
  H      -3.497159      6.368001      3.205479
  H      -8.516526      6.434223      4.658921
  H      -8.709223      4.939045      0.317090
  H      -7.090479      4.885114     -1.588800
  H      -4.745658      5.683113     -1.265012
  H      -4.001293      6.531819      0.933631
  H      -5.933670      2.080101      7.994060
  H      -6.323590      2.345743      6.275297
  H      -6.455012      4.421647      8.511079
  H      -6.571305      4.825270      6.782424
  H      -8.392424      2.808388      8.230041
  H      -8.799115      4.509876      8.004520
  H      -8.047714      3.174502      3.063281
  H     -12.445426      1.954608      3.705234
  H     -13.961644      1.854366      5.696962
  H     -13.102903      2.468380      7.957084
  H     -10.750547      3.173155      8.256758
  N      -2.596541      3.493015      3.616343
  H      -2.028546      3.545005      2.765768
97
Coordinates from ORCA-job orca E -6203.504829319366
  N      -2.917308      1.309606      5.226882
  Mo     -3.533945      3.297677      5.118965
  N      -4.445425      3.104316      6.894204
  C      -3.556147      3.198723      8.055269
  C      -2.209936      2.574419      7.692861
  N      -1.716079      3.144680      6.386936
  C      -0.753788      2.229282      5.700425
  C      -1.517077      1.082505      4.998243
  C      -1.117460      4.509956      6.603974
  C      -1.636728      5.446722      5.527455
  N      -3.054449      5.190422      5.451174
  H      -1.261580      1.086955      3.918996
  H      -1.232728      0.099048      5.410436
  H      -0.221155      2.833361      4.955720
  H      -0.025161      1.860555      6.439643
  H      -1.409135      6.489722      5.797430
  H      -1.171351      5.228746      4.542696
  H      -1.474786      4.875634      7.576218
  H      -0.019216      4.432563      6.639754
  H      -3.972973      2.650337      8.917701
  H      -3.430759      4.252375      8.374413
  H      -2.337609      1.496661      7.547514
  H      -1.451193      2.750543      8.472829
  C      -3.900316      0.982551      4.269546
  C      -4.895787     -0.131941      4.644321
  C      -6.303290      0.118598      4.053557
  C      -6.237354      0.493750      2.597309
  N      -6.093450      1.789397      2.336881
  C      -5.950714      2.158045      1.030936
  N      -5.964478      1.372230     -0.029559
  C      -6.125514      0.036372      0.213280
  C      -6.146583     -0.867868     -0.879824
  C      -6.283963     -2.221563     -0.654041
  C      -6.403514     -2.728412      0.665510
  C      -6.390902     -1.871642      1.747348
  C      -6.258115     -0.472535      1.546603
  C      -3.970886      6.215027      5.934937
  C      -3.966646      7.464339      5.038006
  C      -4.272971      7.209966      3.561266
  C      -5.688974      6.788181      3.248110
  N      -6.576364      6.778426      4.231170
  C      -7.846740      6.367841      3.932767
  N      -8.309507      5.971840      2.765016
  C      -7.430424      6.037734      1.718997
  C      -7.885498      5.711168      0.415015
  C      -7.026329      5.805504     -0.660441
  C      -5.679782      6.209647     -0.474930
  C      -5.208747      6.520139      0.786553
  C      -6.073217      6.447182      1.909621
  C      -5.848851      2.817003      7.171082
  C      -6.715849      4.039552      7.505986
  C      -8.202585      3.685438      7.514329
  C      -8.792716      3.380012      6.155568
  N      -8.011110      3.484046      5.089500
  C      -8.555928      3.192366      3.869959
  N      -9.781569      2.775514      3.619350
  C     -10.615102      2.681594      4.701899
  C     -11.957927      2.271782      4.504131
  C     -12.821082      2.184976      5.578419
  C     -12.379555      2.499910      6.887331
  C     -11.074312      2.895954      7.109021
  C     -10.165227      2.993434      6.024579
  H      -3.520901      0.874753      3.239781
  H      -4.611726      1.924339      4.257200
  H      -4.967640     -0.201286      5.738750
  H      -4.480993     -1.079360      4.265233
  H      -6.937337     -0.764104      4.213138
  H      -6.764320      0.965694      4.582840
  H      -5.812367      3.227441      0.856384
  H      -6.048943     -0.458692     -1.887834
  H      -6.300802     -2.915066     -1.498372
  H      -6.509236     -3.804193      0.822919
  H      -6.487126     -2.271584      2.758997
  H      -4.990142      5.807244      5.949322
  H      -3.720288      6.518740      6.971878
  H      -2.982184      7.954478      5.106598
  H      -4.711700      8.160697      5.452834
  H      -4.073725      8.138307      2.996486
  H      -3.580423      6.453016      3.156071
  H      -8.550063      6.362015      4.771606
  H      -8.925320      5.398618      0.296842
  H      -7.380678      5.559106     -1.664024
  H      -5.012790      6.275199     -1.337549
  H      -4.172117      6.837603      0.917575
  H      -5.913537      2.088621      8.003750
  H      -6.284086      2.338753      6.279880
  H      -6.435915      4.434271      8.496242
  H      -6.528117      4.830198      6.765408
  H      -8.379799      2.817932      8.176006
  H      -8.779067      4.517406      7.954402
  H      -7.871923      3.314028      3.022769
  H     -12.278841      2.040560      3.485928
  H     -13.856976      1.874260      5.421653
  H     -13.078274      2.428610      7.724127
  H     -10.743947      3.137939      8.121350
  N      -2.630306      3.412928      3.612338
  H      -2.086159      3.445500      2.745342
97
Coordinates from ORCA-job orca E -6203.510716869455
  N      -2.951486      1.306082      5.247752
  Mo     -3.504398      3.315400      5.093466
  N      -4.455575      3.167048      6.864520
  C      -3.580292      3.264568      8.032508
  C      -2.244187      2.602936      7.695424
  N      -1.716179      3.136741      6.388078
  C      -0.769017      2.186863      5.731200
  C      -1.551756      1.048918      5.035287
  C      -1.082343      4.488230      6.595789
  C      -1.577805      5.431537      5.512274
  N      -3.001107      5.203006      5.440455
  H      -1.283612      1.033030      3.959129
  H      -1.290927      0.065867      5.462645
  H      -0.210410      2.767966      4.987623
  H      -0.060812      1.814580      6.487602
  H      -1.330706      6.470679      5.778351
  H      -1.115277      5.200480      4.530937
  H      -1.435199      4.866148      7.564300
  H       0.012214      4.377976      6.641495
  H      -4.017895      2.735914      8.897128
  H      -3.437355      4.318758      8.341400
  H      -2.395069      1.526769      7.564197
  H      -1.486636      2.773942      8.477226
  C      -3.920968      0.992582      4.273051
  C      -4.956146     -0.086968      4.638875
  C      -6.338557      0.190455      4.008387
  C      -6.224669      0.551232      2.552248
  N      -6.036613      1.841238      2.286804
  C      -5.844052      2.193764      0.986484
  N      -5.845062      1.402057     -0.066196
  C      -6.051696      0.073183      0.178884
  C      -6.064325     -0.835994     -0.907771
  C      -6.247908     -2.183190     -0.678818
  C      -6.424653     -2.676518      0.636932
  C      -6.422211     -1.813709      1.713081
  C      -6.241630     -0.421731      1.509022
  C      -3.897324      6.236327      5.936255
  C      -3.908254      7.479228      5.030420
  C      -4.246663      7.206183      3.565980
  C      -5.671697      6.787972      3.296465
  N      -6.536660      6.819305      4.300326
  C      -7.818505      6.433094      4.039786
  N      -8.315407      6.016860      2.895414
  C      -7.456078      6.020188      1.831333
  C      -7.942478      5.648973      0.552963
  C      -7.101786      5.675026     -0.540391
  C      -5.745509      6.054300     -0.396993
  C      -5.244141      6.408204      0.840394
  C      -6.087613      6.403613      1.979938
  C      -5.858420      2.877165      7.126739
  C      -6.738188      4.097552      7.434944
  C      -8.220192      3.726056      7.463038
  C      -8.816389      3.381658      6.116971
  N      -8.047231      3.482595      5.042082
  C      -8.596141      3.163851      3.834211
  N      -9.812752      2.720831      3.601583
  C     -10.634118      2.622749      4.692334
  C     -11.967783      2.180782      4.512502
  C     -12.819105      2.091680      5.594452
  C     -12.374440      2.436187      6.892863
  C     -11.077872      2.864109      7.097322
  C     -10.180576      2.964484      6.004933
  H      -3.526483      0.867696      3.249538
  H      -4.613549      1.948855      4.221703
  H      -5.055115     -0.137996      5.731489
  H      -4.556941     -1.050395      4.285665
  H      -6.997919     -0.673548      4.161405
  H      -6.791247      1.053838      4.517692
  H      -5.672348      3.257615      0.809469
  H      -5.923538     -0.436847     -1.913210
  H      -6.258162     -2.881056     -1.517878
  H      -6.567265     -3.746398      0.796159
  H      -6.563773     -2.203154      2.722035
  H      -4.916305      5.832326      5.967257
  H      -3.628822      6.545175      6.967000
  H      -2.922965      7.968732      5.073918
  H      -4.641650      8.181437      5.454110
  H      -4.053374      8.122227      2.980985
  H      -3.568640      6.439521      3.156026
  H      -8.501442      6.467213      4.893393
  H      -8.990029      5.356466      0.467793
  H      -7.479477      5.394065     -1.524786
  H      -5.094748      6.066105     -1.272675
  H      -4.199032      6.704384      0.939119
  H      -5.930465      2.159750      7.968388
  H      -6.277413      2.381224      6.237955
  H      -6.456877      4.519600      8.412365
  H      -6.566652      4.872356      6.674970
  H      -8.382622      2.875120      8.148021
  H      -8.805662      4.557850      7.889530
  H      -7.924174      3.288157      2.980540
  H     -12.291813      1.927364      3.502036
  H     -13.847891      1.756312      5.451639
  H     -13.063787      2.362477      7.735440
  H     -10.745294      3.128179      8.101916
  N      -2.594079      3.412067      3.551069
  H      -2.056438      3.428809      2.679009
97
Coordinates from ORCA-job orca E -6203.514749863418
  N      -2.965339      1.316156      5.253314
  Mo     -3.472923      3.341380      5.063521
  N      -4.470309      3.224788      6.826959
  C      -3.607056      3.323339      8.001483
  C      -2.276639      2.636935      7.687939
  N      -1.718018      3.149499      6.384078
  C      -0.774422      2.180856      5.750151
  C      -1.562538      1.050116      5.050297
  C      -1.061167      4.491242      6.597462
  C      -1.542122      5.442726      5.515053
  N      -2.968592      5.227372      5.441484
  H      -1.285536      1.027831      3.977125
  H      -1.310093      0.066941      5.482480
  H      -0.196843      2.751183      5.012901
  H      -0.082262      1.807091      6.520493
  H      -1.287820      6.479281      5.785319
  H      -1.078186      5.211778      4.536453
  H      -1.413752      4.869139      7.565863
  H       0.029945      4.358297      6.652380
  H      -4.060793      2.806092      8.864806
  H      -3.453540      4.376316      8.308487
  H      -2.442589      1.562511      7.562661
  H      -1.522019      2.802869      8.473606
  C      -3.918686      1.010284      4.261246
  C      -4.971987     -0.054839      4.614868
  C      -6.345874      0.220387      3.965999
  C      -6.230557      0.588426      2.511172
  N      -6.059748      1.883469      2.253229
  C      -5.875159      2.248872      0.956789
  N      -5.862797      1.464632     -0.099985
  C      -6.051532      0.130657      0.135094
  C      -6.052535     -0.769349     -0.958019
  C      -6.221406     -2.120342     -0.739740
  C      -6.395437     -2.625429      0.570735
  C      -6.404403     -1.771469      1.653730
  C      -6.237286     -0.376731      1.461221
  C      -3.852778      6.256476      5.958188
  C      -3.862001      7.492641      5.044704
  C      -4.209553      7.179822      3.592605
  C      -5.637493      6.762144      3.342772
  N      -6.502705      6.846297      4.344219
  C      -7.791044      6.483402      4.093218
  N      -8.296211      6.042437      2.962852
  C      -7.430944      5.967087      1.906077
  C      -7.917710      5.537319      0.647465
  C      -7.068466      5.478737     -0.438100
  C      -5.705382      5.832502     -0.305320
  C      -5.204050      6.243708      0.913948
  C      -6.054489      6.321944      2.044846
  C      -5.871111      2.926528      7.076695
  C      -6.761947      4.141952      7.368654
  C      -8.240992      3.758141      7.415506
  C      -8.857011      3.386229      6.086047
  N      -8.112173      3.482015      4.994234
  C      -8.684432      3.147744      3.802792
  N      -9.899545      2.690518      3.600548
  C     -10.695793      2.591147      4.709367
  C     -12.026506      2.130413      4.562807
  C     -12.852832      2.041645      5.663616
  C     -12.384797      2.405169      6.947647
  C     -11.089982      2.851319      7.119541
  C     -10.217855      2.951203      6.007586
  H      -3.509029      0.880803      3.243923
  H      -4.605879      1.968989      4.170897
  H      -5.086070     -0.098201      5.706143
  H      -4.571527     -1.023382      4.277194
  H      -7.002273     -0.645737      4.116257
  H      -6.806421      1.080702      4.473248
  H      -5.723311      3.318951      0.787844
  H      -5.916021     -0.360936     -1.959703
  H      -6.223002     -2.811727     -1.583493
  H      -6.527285     -3.697522      0.720354
  H      -6.544361     -2.170114      2.658734
  H      -4.871172      5.853601      5.993540
  H      -3.576769      6.564496      6.986818
  H      -2.874201      7.978083      5.073169
  H      -4.586375      8.207165      5.462389
  H      -4.010249      8.071010      2.972829
  H      -3.538001      6.395598      3.206673
  H      -8.474245      6.567783      4.943218
  H      -8.971292      5.266805      0.570780
  H      -7.445282      5.151792     -1.408030
  H      -5.049128      5.777948     -1.174667
  H      -4.152501      6.516934      1.004950
  H      -5.945507      2.214970      7.923398
  H      -6.279543      2.419253      6.189470
  H      -6.479402      4.583389      8.336692
  H      -6.602502      4.905808      6.594987
  H      -8.390162      2.919393      8.117746
  H      -8.829086      4.590037      7.837946
  H      -8.031966      3.263962      2.935083
  H     -12.369204      1.862784      3.562804
  H     -13.879590      1.692051      5.546778
  H     -13.054532      2.331694      7.805246
  H     -10.739625      3.129642      8.113667
  N      -2.581880      3.439683      3.508055
  H      -2.060419      3.447783      2.626611
97
Coordinates from ORCA-job orca E -6203.515747737092
  N      -3.018883      1.315997      5.276087
  Mo     -3.454584      3.362493      5.034346
  N      -4.505037      3.291556      6.781760
  C      -3.658518      3.392849      7.968053
  C      -2.336098      2.665249      7.692216
  N      -1.733868      3.139017      6.387330
  C      -0.806404      2.127241      5.788389
  C      -1.618209      1.010511      5.091869
  C      -1.035309      4.464728      6.592579
  C      -1.483762      5.420147      5.499236
  N      -2.916524      5.240760      5.418208
  H      -1.329871      0.968199      4.022092
  H      -1.395318      0.024716      5.537890
  H      -0.195336      2.667573      5.052357
  H      -0.140876      1.743612      6.579005
  H      -1.205058      6.452934      5.762830
  H      -1.018815      5.169768      4.526931
  H      -1.381986      4.861341      7.555922
  H       0.052944      4.296890      6.655163
  H      -4.138573      2.898222      8.833203
  H      -3.487762      4.447585      8.262745
  H      -2.529413      1.592011      7.583457
  H      -1.591148      2.824599      8.487581
  C      -3.961126      1.025437      4.267116
  C      -5.056132     -0.003144      4.615704
  C      -6.402328      0.300476      3.920005
  C      -6.229980      0.636448      2.460596
  N      -6.006808      1.921649      2.179945
  C      -5.770403      2.256729      0.879866
  N      -5.745881      1.450146     -0.161120
  C      -5.984056      0.125236      0.097072
  C      -5.974217     -0.797768     -0.977802
  C      -6.194829     -2.140478     -0.734903
  C      -6.432872     -2.613798      0.582400
  C      -6.453167     -1.736515      1.647924
  C      -6.233155     -0.349661      1.430008
  C      -3.768615      6.290122      5.944574
  C      -3.740564      7.529237      5.036817
  C      -4.099365      7.228409      3.585413
  C      -5.543852      6.872984      3.332639
  N      -6.411929      7.011797      4.327490
  C      -7.725409      6.724258      4.066911
  N      -8.254902      6.313392      2.931658
  C      -7.377762      6.166771      1.885679
  C      -7.877693      5.741911      0.628147
  C      -7.013216      5.607179     -0.445885
  C      -5.624013      5.881437     -0.302810
  C      -5.110658      6.286908      0.915871
  C      -5.973640      6.437624      2.035995
  C      -5.905696      2.982215      7.015111
  C      -6.820770      4.191753      7.263483
  C      -8.289136      3.768619      7.363501
  C      -8.933152      3.287142      6.075415
  N      -8.221395      3.322600      4.958309
  C      -8.820632      2.883264      3.808161
  N     -10.030739      2.375689      3.672470
  C     -10.793048      2.330889      4.808759
  C     -12.116010      1.813033      4.732879
  C     -12.907393      1.774694      5.862913
  C     -12.410638      2.247217      7.106579
  C     -11.122005      2.751240      7.209541
  C     -10.285460      2.801248      6.066145
  H      -3.531615      0.869087      3.260678
  H      -4.621864      2.000774      4.132838
  H      -5.202550     -0.019752      5.706052
  H      -4.673526     -0.992237      4.311170
  H      -7.087669     -0.544806      4.068318
  H      -6.854705      1.184720      4.396194
  H      -5.582336      3.319856      0.692604
  H      -5.788893     -0.413850     -1.985194
  H      -6.188270     -2.849812     -1.564488
  H      -6.605539     -3.679510      0.751115
  H      -6.642866     -2.110365      2.658496
  H      -4.795690      5.915557      5.982160
  H      -3.479279      6.587010      6.972924
  H      -2.738089      7.981063      5.064081
  H      -4.437768      8.268142      5.458734
  H      -3.859974      8.107062      2.962102
  H      -3.461617      6.414875      3.202852
  H      -8.410486      6.854066      4.911852
  H      -8.951762      5.534211      0.543429
  H      -7.398754      5.282701     -1.414877
  H      -4.957046      5.768223     -1.163359
  H      -4.038458      6.496293      1.015102
  H      -5.980203      2.291322      7.879509
  H      -6.297580      2.445820      6.135288
  H      -6.531083      4.690984      8.205166
  H      -6.695379      4.921857      6.446642
  H      -8.398587      2.969837      8.125438
  H      -8.890871      4.610938      7.746480
  H      -8.195494      2.947710      2.917438
  H     -12.481171      1.460571      3.762622
  H     -13.928215      1.380298      5.800462
  H     -13.052883      2.211899      7.987906
  H     -10.749586      3.113011      8.172861
  N      -2.569523      3.404858      3.483390
  H      -2.055249      3.377529      2.596905
97
Coordinates from ORCA-job orca E -6203.518469360945
  N      -2.976812      1.307462      5.257006
  Mo     -3.417913      3.350810      5.002817
  N      -4.495702      3.266790      6.737898
  C      -3.650510      3.371956      7.925864
  C      -2.320654      2.662449      7.659356
  N      -1.711554      3.144057      6.361070
  C      -0.773120      2.143495      5.767758
  C      -1.571377      1.025926      5.062874
  C      -1.021940      4.472111      6.577960
  C      -1.488982      5.432869      5.498021
  N      -2.920691      5.234643      5.425077
  H      -1.289802      0.995613      3.992501
  H      -1.330177      0.042517      5.499176
  H      -0.163753      2.691626      5.038901
  H      -0.108808      1.766275      6.561535
  H      -1.224997      6.465796      5.772237
  H      -1.026074      5.201791      4.520492
  H      -1.366246      4.851972      7.548917
  H       0.063824      4.312065      6.634683
  H      -4.126047      2.870764      8.786102
  H      -3.490891      4.423610      8.228741
  H      -2.502013      1.590690      7.544950
  H      -1.580957      2.825134      8.459022
  C      -3.909219      1.006204      4.242531
  C      -4.981897     -0.038357      4.589589
  C      -6.334134      0.220537      3.898615
  C      -6.185616      0.556600      2.440609
  N      -6.025849      1.843813      2.160151
  C      -5.831021      2.180027      0.860643
  N      -5.787997      1.371638     -0.178879
  C      -5.958034      0.044504      0.079880
  C      -5.926244     -0.879884     -0.992727
  C      -6.080876     -2.223918     -0.748695
  C      -6.274404     -2.696654      0.567200
  C      -6.316454     -1.817923      1.630617
  C      -6.161915     -0.430361      1.411784
  C      -3.784752      6.258837      5.996929
  C      -3.811367      7.523344      5.115468
  C      -4.194060      7.250048      3.663801
  C      -5.633189      6.866454      3.421837
  N      -6.496904      6.979501      4.423412
  C      -7.801134      6.674864      4.165479
  N      -8.324139      6.263581      3.029270
  C      -7.448580      6.119114      1.982879
  C      -7.936122      5.662219      0.732230
  C      -7.074518      5.531930     -0.342751
  C      -5.702015      5.847101     -0.209096
  C      -5.199201      6.279467      1.004317
  C      -6.058314      6.420538      2.127111
  C      -5.892122      2.936877      6.959100
  C      -6.795374      4.148629      7.221703
  C      -8.270247      3.765001      7.327784
  C      -8.929049      3.320584      6.042299
  N      -8.218124      3.324248      4.925332
  C      -8.835313      2.926539      3.774123
  N     -10.066961      2.503056      3.634631
  C     -10.826764      2.497367      4.771300
  C     -12.169593      2.075693      4.690226
  C     -12.959264      2.078977      5.820107
  C     -12.440156      2.497161      7.068278
  C     -11.132137      2.907214      7.176005
  C     -10.297213      2.914687      6.032660
  H      -3.473711      0.858145      3.237720
  H      -4.585468      1.968779      4.085636
  H      -5.123122     -0.051567      5.679160
  H      -4.578319     -1.019667      4.292561
  H      -6.989736     -0.644600      4.051499
  H      -6.810488      1.087642      4.376796
  H      -5.702085      3.246090      0.672587
  H      -5.777975     -0.496072     -1.999254
  H      -6.057275     -2.934976     -1.576675
  H      -6.395916     -3.763435      0.736651
  H      -6.471956     -2.191149      2.639981
  H      -4.803448      5.857819      6.054869
  H      -3.474914      6.540207      7.024125
  H      -2.818636      8.000675      5.130775
  H      -4.516746      8.235317      5.571592
  H      -3.984087      8.144787      3.051899
  H      -3.543540      6.459442      3.253848
  H      -8.485567      6.792631      5.012970
  H      -8.997729      5.426033      0.654118
  H      -7.450491      5.182506     -1.306940
  H      -5.038263      5.740585     -1.071505
  H      -4.138741      6.515456      1.097168
  H      -5.972634      2.233558      7.811985
  H      -6.280315      2.416990      6.070002
  H      -6.494184      4.637285      8.161365
  H      -6.659181      4.878915      6.410610
  H      -8.405617      2.970115      8.083636
  H      -8.842846      4.620450      7.719821
  H      -8.207926      2.941215      2.884057
  H     -12.551691      1.763787      3.716791
  H     -13.995600      1.760677      5.753338
  H     -13.081601      2.496626      7.949514
  H     -10.743124      3.231340      8.142170
  N      -2.577311      3.419436      3.427986
  H      -2.089923      3.389611      2.525149
97
Coordinates from ORCA-job orca E -6203.519728672598
  N      -2.976935      1.318742      5.253468
  Mo     -3.391243      3.368820      4.985638
  N      -4.484310      3.291247      6.709576
  C      -3.635892      3.394076      7.896512
  C      -2.307267      2.676525      7.637255
  N      -1.686381      3.148001      6.338177
  C      -0.759571      2.131104      5.750489
  C      -1.574464      1.023938      5.046402
  C      -0.979367      4.470064      6.551143
  C      -1.452545      5.437803      5.479012
  N      -2.888856      5.247196      5.421992
  H      -1.304046      0.993985      3.973379
  H      -1.338478      0.035980      5.476986
  H      -0.139971      2.667596      5.021590
  H      -0.103827      1.746039      6.546290
  H      -1.179877      6.469116      5.753109
  H      -1.001150      5.206067      4.495715
  H      -1.305408      4.851018      7.528851
  H       0.106242      4.300151      6.590449
  H      -4.115437      2.899417      8.758794
  H      -3.469846      4.446781      8.196090
  H      -2.495714      1.604778      7.527447
  H      -1.570477      2.838573      8.440063
  C      -3.916205      1.021348      4.244367
  C      -5.002405     -0.009476      4.602794
  C      -6.347899      0.257550      3.901006
  C      -6.180890      0.552916      2.435354
  N      -5.960057      1.829648      2.118832
  C      -5.723269      2.125503      0.810435
  N      -5.688649      1.285502     -0.205162
  C      -5.924994     -0.031560      0.090808
  C      -5.908623     -0.989050     -0.953946
  C      -6.138995     -2.323363     -0.671404
  C      -6.391336     -2.753438      0.656529
  C      -6.412633     -1.842638      1.693491
  C      -6.182774     -0.463852      1.435076
  C      -3.736935      6.266019      6.030120
  C      -3.807886      7.537587      5.157772
  C      -4.248030      7.270600      3.718461
  C      -5.691735      6.871733      3.526169
  N      -6.527069      6.987711      4.550928
  C      -7.830968      6.668843      4.334131
  N      -8.375765      6.233341      3.223770
  C      -7.531334      6.077756      2.157697
  C      -8.046042      5.591152      0.933703
  C      -7.222176      5.461239     -0.164444
  C      -5.859612      5.806199     -0.081140
  C      -5.327969      6.262296      1.106794
  C      -6.149565      6.404617      2.252441
  C      -5.876900      2.949611      6.920592
  C      -6.772027      4.163536      7.194343
  C      -8.250437      3.800072      7.269120
  C      -8.877708      3.405692      5.959722
  N      -8.139168      3.472746      4.861370
  C      -8.721014      3.113111      3.685622
  N      -9.944676      2.673760      3.504690
  C     -10.732147      2.597977      4.623578
  C     -12.062859      2.134474      4.502453
  C     -12.874923      2.052854      5.616460
  C     -12.391880      2.428932      6.886868
  C     -11.097134      2.881225      7.032895
  C     -10.238926      2.971343      5.907964
  H      -3.482531      0.859402      3.241224
  H      -4.580903      1.987883      4.069788
  H      -5.148626     -0.001683      5.692023
  H      -4.610465     -1.001942      4.325943
  H      -7.021948     -0.593133      4.070902
  H      -6.811071      1.146192      4.355378
  H      -5.543191      3.184190      0.592487
  H      -5.714466     -0.638447     -1.971395
  H      -6.130563     -3.059173     -1.478284
  H      -6.575063     -3.813719      0.856169
  H      -6.614671     -2.182507      2.713244
  H      -4.751486      5.858631      6.126581
  H      -3.386829      6.540939      7.046038
  H      -2.818290      8.024700      5.136978
  H      -4.502316      8.238023      5.648219
  H      -4.070152      8.169692      3.102211
  H      -3.603673      6.489166      3.281335
  H      -8.498267      6.804042      5.192866
  H      -9.100622      5.336063      0.893386
  H      -7.619979      5.090594     -1.108647
  H      -5.226061      5.702641     -0.962066
  H      -4.275012      6.519461      1.160712
  H      -5.969038      2.231948      7.759473
  H      -6.257797      2.450329      6.018570
  H      -6.475914      4.633329      8.142383
  H      -6.615685      4.900252      6.398045
  H      -8.407089      2.988118      7.994880
  H      -8.822720      4.650981      7.674757
  H      -8.068342      3.172335      2.807397
  H     -12.416256      1.854054      3.513188
  H     -13.901752      1.696463      5.519886
  H     -13.049812      2.360457      7.756021
  H     -10.735245      3.167999      8.016963
  N      -2.584180      3.423385      3.393678
  H      -2.127186      3.373135      2.475700
97
Coordinates from ORCA-job orca E -6203.521304813803
  N      -2.969027      1.312061      5.265172
  Mo     -3.353289      3.364595      4.961935
  N      -4.492943      3.307447      6.655525
  C      -3.662707      3.421458      7.855344
  C      -2.331027      2.690977      7.636266
  N      -1.673464      3.138569      6.342938
  C      -0.748826      2.098989      5.787434
  C      -1.566799      1.003439      5.068760
  C      -0.952099      4.453530      6.553513
  C      -1.411438      5.418911      5.472439
  N      -2.850309      5.238773      5.405327
  H      -1.289237      0.976322      3.997358
  H      -1.342750      0.010485      5.496302
  H      -0.099610      2.617399      5.070087
  H      -0.121414      1.706298      6.603132
  H      -1.133014      6.450419      5.740232
  H      -0.954487      5.177276      4.495735
  H      -1.273791      4.842434      7.529446
  H       0.132139      4.272980      6.591421
  H      -4.161816      2.943931      8.718397
  H      -3.496471      4.478609      8.140348
  H      -2.524677      1.618282      7.539540
  H      -1.614696      2.860589      8.454853
  C      -3.900160      1.012868      4.247778
  C      -4.992185     -0.010827      4.611027
  C      -6.334395      0.234787      3.894533
  C      -6.166636      0.518117      2.427282
  N      -5.998755      1.796046      2.099556
  C      -5.790349      2.085149      0.788425
  N      -5.736145      1.237549     -0.219661
  C      -5.915563     -0.080840      0.087988
  C      -5.876047     -1.045673     -0.948462
  C      -6.048960     -2.381111     -0.655527
  C      -6.267705     -2.804623      0.675066
  C      -6.313360     -1.886667      1.704358
  C      -6.140297     -0.506576      1.435732
  C      -3.678639      6.261666      6.026350
  C      -3.744367      7.532696      5.159892
  C      -4.216573      7.268828      3.731550
  C      -5.672903      6.903349      3.577243
  N      -6.479761      7.062567      4.618914
  C      -7.806458      6.799012      4.432725
  N      -8.401278      6.382124      3.337119
  C      -7.585624      6.177193      2.256667
  C      -8.154644      5.705154      1.049151
  C      -7.357219      5.520384     -0.061932
  C      -5.966522      5.793592     -0.007812
  C      -5.384290      6.238377      1.162437
  C      -6.178219      6.436860      2.320744
  C      -5.886864      2.963141      6.847140
  C      -6.783457      4.181421      7.112313
  C      -8.262507      3.819936      7.199601
  C      -8.901671      3.417545      5.896981
  N      -8.174334      3.491054      4.790150
  C      -8.768586      3.131233      3.620960
  N      -9.996234      2.689522      3.452510
  C     -10.772197      2.603514      4.580790
  C     -12.103668      2.128942      4.475412
  C     -12.902466      2.037646      5.599689
  C     -12.405801      2.418227      6.864437
  C     -11.109964      2.881245      6.994931
  C     -10.264043      2.977545      5.860041
  H      -3.451672      0.829715      3.254670
  H      -4.550332      1.981576      4.039081
  H      -5.148130      0.016455      5.698605
  H      -4.596844     -1.008093      4.358394
  H      -6.997898     -0.622602      4.066488
  H      -6.813570      1.119091      4.338143
  H      -5.660694      3.145813      0.560733
  H      -5.709983     -0.700028     -1.968017
  H      -6.021534     -3.122390     -1.456100
  H      -6.405434     -3.865517      0.882978
  H      -6.487839     -2.221770      2.725662
  H      -4.693685      5.864518      6.137288
  H      -3.306319      6.530823      7.034415
  H      -2.749437      8.004873      5.119860
  H      -4.418708      8.240997      5.664094
  H      -4.031250      8.161177      3.107938
  H      -3.599875      6.470998      3.285835
  H      -8.446246      6.965160      5.306943
  H      -9.230334      5.505696      1.031490
  H      -7.796109      5.160121     -0.993453
  H      -5.353773      5.647937     -0.899066
  H      -4.311030      6.442707      1.192472
  H      -5.990942      2.243392      7.682869
  H      -6.256552      2.469897      5.937439
  H      -6.479546      4.664340      8.052776
  H      -6.631720      4.908542      6.303974
  H      -8.414092      3.012375      7.933096
  H      -8.830678      4.675699      7.603378
  H      -8.127575      3.206142      2.731681
  H     -12.467471      1.846085      3.489522
  H     -13.929561      1.671209      5.516039
  H     -13.053476      2.344589      7.741364
  H     -10.737533      3.171163      7.975337
  N      -2.544708      3.397501      3.372832
  H      -2.110489      3.321400      2.448353
97
Coordinates from ORCA-job orca E -6203.523008616609
  N      -2.946178      1.322311      5.244885
  Mo     -3.331187      3.367463      4.934738
  N      -4.502751      3.290281      6.590621
  C      -3.681481      3.410517      7.798669
  C      -2.339866      2.693589      7.606578
  N      -1.659208      3.142998      6.326696
  C      -0.730500      2.101233      5.786269
  C      -1.543379      1.018052      5.044351
  C      -0.942354      4.455214      6.549015
  C      -1.406647      5.421780      5.471557
  N      -2.846535      5.236066      5.398222
  H      -1.268439      1.012031      3.972249
  H      -1.316614      0.018067      5.452624
  H      -0.063513      2.614970      5.084104
  H      -0.123698      1.699000      6.611905
  H      -1.133956      6.454180      5.739717
  H      -0.946323      5.183812      4.497147
  H      -1.256906      4.835256      7.530186
  H       0.141660      4.283124      6.573536
  H      -4.186528      2.934295      8.657318
  H      -3.528820      4.469277      8.079560
  H      -2.522194      1.620464      7.509116
  H      -1.647246      2.872150      8.443090
  C      -3.875468      1.018083      4.225566
  C      -4.959485     -0.012108      4.584972
  C      -6.291266      0.208225      3.836662
  C      -6.096632      0.468125      2.366540
  N      -5.922952      1.742203      2.020045
  C      -5.695764      2.014845      0.704697
  N      -5.622185      1.152589     -0.290162
  C      -5.800088     -0.162890      0.037932
  C      -5.736519     -1.142769     -0.983051
  C      -5.907185     -2.475249     -0.671547
  C      -6.147888     -2.881210      0.663752
  C      -6.217295     -1.948988      1.678688
  C      -6.046802     -0.571028      1.391080
  C      -3.658165      6.256456      6.042902
  C      -3.726538      7.530876      5.188307
  C      -4.237854      7.271534      3.774847
  C      -5.701829      6.926159      3.667667
  N      -6.470663      7.115910      4.730257
  C      -7.806218      6.868166      4.590011
  N      -8.443904      6.439507      3.520477
  C      -7.670093      6.203816      2.421390
  C      -8.287187      5.711506      1.244323
  C      -7.528925      5.483437      0.117594
  C      -6.130060      5.735068      0.124322
  C      -5.502598      6.202563      1.262952
  C      -6.255270      6.442492      2.438176
  C      -5.894513      2.940595      6.776447
  C      -6.780018      4.165843      7.055399
  C      -8.264022      3.825262      7.158773
  C      -8.915453      3.392105      5.865154
  N      -8.182058      3.368145      4.763601
  C      -8.788813      2.982754      3.605205
  N     -10.037667      2.612067      3.438988
  C     -10.818637      2.629757      4.559532
  C     -12.171648      2.246172      4.454936
  C     -12.977632      2.271009      5.570472
  C     -12.466225      2.680307      6.825973
  C     -11.148771      3.052993      6.956204
  C     -10.295319      3.031006      5.830150
  H      -3.416842      0.825072      3.239367
  H      -4.519787      1.980179      3.998524
  H      -5.135726      0.029494      5.668965
  H      -4.549704     -1.007634      4.355256
  H      -6.948559     -0.653960      4.007162
  H      -6.791465      1.093407      4.254128
  H      -5.568325      3.074989      0.460795
  H      -5.553720     -0.810852     -2.006425
  H      -5.860752     -3.227329     -1.460816
  H      -6.283407     -3.939788      0.886639
  H      -6.407923     -2.270677      2.703487
  H      -4.671474      5.865589      6.174779
  H      -3.257581      6.515378      7.040854
  H      -2.729681      7.992096      5.124397
  H      -4.380741      8.242592      5.710899
  H      -4.059774      8.159889      3.144595
  H      -3.643644      6.464235      3.317508
  H      -8.409999      7.048742      5.483879
  H      -9.365925      5.525316      1.264408
  H      -8.004139      5.104059     -0.789256
  H      -5.547739      5.557572     -0.780002
  H      -4.424779      6.391148      1.255327
  H      -6.000233      2.210080      7.602348
  H      -6.267710      2.467370      5.858175
  H      -6.457250      4.653781      7.989161
  H      -6.627792      4.886364      6.238035
  H      -8.427327      3.038522      7.919108
  H      -8.812074      4.705853      7.537955
  H      -8.147250      2.984153      2.720722
  H     -12.546133      1.940900      3.474742
  H     -14.021141      1.978901      5.487911
  H     -13.120247      2.702898      7.694247
  H     -10.765785      3.371562      7.928977
  N      -2.541931      3.410723      3.344528
  H      -2.156805      3.312248      2.402950
97
Coordinates from ORCA-job orca E -6203.525051020335
  N      -2.924797      1.333745      5.234694
  Mo     -3.289955      3.376683      4.908681
  N      -4.505515      3.299525      6.517786
  C      -3.695277      3.425418      7.735961
  C      -2.347403      2.707325      7.579949
  N      -1.629679      3.141726      6.313922
  C      -0.707302      2.082309      5.798103
  C      -1.524066      1.017672      5.033134
  C      -0.902996      4.446342      6.539691
  C      -1.358554      5.413959      5.458175
  N      -2.802819      5.237635      5.382149
  H      -1.246556      1.027631      3.961275
  H      -1.306825      0.008862      5.425451
  H      -0.011059      2.579925      5.113549
  H      -0.132303      1.666732      6.638825
  H      -1.079654      6.446392      5.719981
  H      -0.897079      5.166931      4.487540
  H      -1.208702      4.827205      7.522889
  H       0.180948      4.269139      6.555069
  H      -4.214570      2.958649      8.590203
  H      -3.547754      4.486738      8.006920
  H      -2.527153      1.633449      7.489298
  H      -1.681008      2.896118      8.435265
  C      -3.859082      1.026766      4.219285
  C      -4.942392      0.000808      4.590335
  C      -6.270399      0.199080      3.831051
  C      -6.070534      0.432548      2.358465
  N      -5.906037      1.701667      1.990919
  C      -5.686313      1.952682      0.671629
  N      -5.609824      1.074941     -0.307659
  C      -5.773574     -0.236301      0.043544
  C      -5.704149     -1.232733     -0.959216
  C      -5.860150     -2.561222     -0.625309
  C      -6.091143     -2.946368      0.715838
  C      -6.166798     -1.997700      1.713538
  C      -6.011435     -0.623361      1.402602
  C      -3.588312      6.267864      6.041519
  C      -3.666508      7.548296      5.196466
  C      -4.237661      7.308111      3.802476
  C      -5.713015      6.997411      3.760027
  N      -6.433372      7.238970      4.847382
  C      -7.774436      7.006233      4.779176
  N      -8.462013      6.546658      3.757622
  C      -7.741259      6.258463      2.633748
  C      -8.411346      5.718589      1.509428
  C      -7.703316      5.422959      0.363071
  C      -6.306423      5.662173      0.293560
  C      -5.628189      6.177628      1.378364
  C      -6.326251      6.480031      2.574955
  C      -5.895979      2.942715      6.689173
  C      -6.785453      4.166573      6.976926
  C      -8.272617      3.829763      7.072046
  C      -8.919008      3.405248      5.770371
  N      -8.173988      3.376175      4.675467
  C      -8.775083      3.008135      3.508882
  N     -10.030482      2.655916      3.326931
  C     -10.823155      2.673167      4.440510
  C     -12.182472      2.302936      4.321545
  C     -12.998191      2.321077      5.431796
  C     -12.491632      2.712436      6.695933
  C     -11.168946      3.074760      6.839821
  C     -10.304571      3.057657      5.719939
  H      -3.397767      0.812430      3.238206
  H      -4.488547      1.987042      3.969579
  H      -5.125788      0.063024      5.671203
  H      -4.529545     -0.997537      4.384497
  H      -6.922900     -0.664996      4.011159
  H      -6.780384      1.087050      4.228521
  H      -5.568828      3.009448      0.409680
  H      -5.528604     -0.916652     -1.987130
  H      -5.808956     -3.325741     -1.401134
  H      -6.214908     -4.001957      0.957237
  H      -6.350198     -2.303274      2.742944
  H      -4.600680      5.887490      6.202242
  H      -3.152939      6.519870      7.026065
  H      -2.667454      7.995732      5.098103
  H      -4.290859      8.264111      5.748011
  H      -4.067249      8.195433      3.169672
  H      -3.680148      6.490228      3.319495
  H      -8.333083      7.221194      5.694874
  H      -9.484867      5.539158      1.588766
  H      -8.218547      5.001497     -0.500195
  H      -5.764064      5.434705     -0.627192
  H      -4.552624      6.353744      1.312913
  H      -6.007416      2.199828      7.502999
  H      -6.260237      2.487327      5.758279
  H      -6.459628      4.649986      7.912145
  H      -6.631824      4.891310      6.162747
  H      -8.443819      3.040700      7.828984
  H      -8.817150      4.714175      7.448686
  H      -8.125259      3.003837      2.631690
  H     -12.552454      2.010787      3.335225
  H     -14.045664      2.035929      5.339095
  H     -13.153537      2.728969      7.560622
  H     -10.789827      3.378687      7.818830
  N      -2.528479      3.409892      3.305823
  H      -2.215820      3.270046      2.341407
97
Coordinates from ORCA-job orca E -6203.527285569277
  N      -2.914018      1.347301      5.217583
  Mo     -3.265155      3.387912      4.893338
  N      -4.520375      3.301397      6.451313
  C      -3.713583      3.427534      7.677578
  C      -2.358328      2.712752      7.548727
  N      -1.605468      3.136643      6.299299
  C      -0.693793      2.062031      5.799741
  C      -1.516906      1.018212      5.011640
  C      -0.868238      4.433475      6.528101
  C      -1.316792      5.403620      5.444803
  N      -2.766819      5.240508      5.373720
  H      -1.235054      1.047859      3.940471
  H      -1.310987     -0.000241      5.384667
  H       0.029758      2.544725      5.133103
  H      -0.148793      1.631163      6.651883
  H      -1.029471      6.435453      5.699366
  H      -0.857721      5.146401      4.475228
  H      -1.162691      4.814954      7.514314
  H       0.216035      4.249474      6.533556
  H      -4.242798      2.961470      8.524612
  H      -3.573135      4.489753      7.945228
  H      -2.532608      1.637730      7.460822
  H      -1.717063      2.911407      8.421658
  C      -3.860207      1.041217      4.210028
  C      -4.943758      0.020004      4.589058
  C      -6.265479      0.199135      3.814435
  C      -6.055871      0.412091      2.340059
  N      -5.911263      1.676773      1.951054
  C      -5.685392      1.905836      0.629236
  N      -5.582532      1.013008     -0.333061
  C      -5.721471     -0.294214      0.041755
  C      -5.617142     -1.307592     -0.940654
  C      -5.746770     -2.632388     -0.582297
  C      -5.985635     -2.996542      0.764204
  C      -6.095096     -2.030399      1.742047
  C      -5.966802     -0.659879      1.405292
  C      -3.525940      6.287223      6.045023
  C      -3.605912      7.564064      5.191674
  C      -4.222829      7.324562      3.816794
  C      -5.704718      7.040631      3.821855
  N      -6.389776      7.325647      4.921929
  C      -7.731863      7.111131      4.901916
  N      -8.455986      6.637564      3.910860
  C      -7.774391      6.310177      2.773040
  C      -8.485270      5.754813      1.679955
  C      -7.815666      5.409803      0.525250
  C      -6.420243      5.618885      0.412650
  C      -5.703197      6.153373      1.463998
  C      -6.360450      6.503263      2.670068
  C      -5.909988      2.942372      6.620084
  C      -6.806820      4.154571      6.930037
  C      -8.294128      3.810661      7.023064
  C      -8.945194      3.399792      5.719708
  N      -8.196174      3.359372      4.625431
  C      -8.800604      3.005769      3.457566
  N     -10.065606      2.682795      3.271403
  C     -10.862451      2.709734      4.384510
  C     -12.232857      2.366741      4.262886
  C     -13.051498      2.382269      5.374708
  C     -12.538029      2.743172      6.643394
  C     -11.205903      3.083696      6.789515
  C     -10.338164      3.071089      5.667363
  H      -3.403714      0.810569      3.229506
  H      -4.476662      2.000631      3.952435
  H      -5.138201      0.096754      5.666821
  H      -4.525395     -0.979920      4.402393
  H      -6.911756     -0.668791      3.999960
  H      -6.787992      1.087750      4.192609
  H      -5.585459      2.959087      0.348446
  H      -5.434890     -1.007055     -1.972930
  H      -5.667923     -3.410359     -1.342792
  H      -6.088404     -4.049529      1.026031
  H      -6.283770     -2.319644      2.776420
  H      -4.541730      5.922009      6.232848
  H      -3.062925      6.540177      7.017781
  H      -2.601900      7.992994      5.061539
  H      -4.202809      8.294176      5.754449
  H      -4.057843      8.205043      3.172345
  H      -3.693885      6.494357      3.324962
  H      -8.257677      7.356935      5.829128
  H      -9.557759      5.598928      1.790971
  H      -8.363933      4.974391     -0.311934
  H      -5.909623      5.357390     -0.515628
  H      -4.630163      6.310497      1.364366
  H      -6.015210      2.185193      7.420996
  H      -6.273905      2.505008      5.681140
  H      -6.479348      4.623635      7.869979
  H      -6.659480      4.892884      6.129439
  H      -8.464209      3.014903      7.769759
  H      -8.837580      4.691124      7.406442
  H      -8.146495      2.980050      2.584512
  H     -12.607183      2.095189      3.274935
  H     -14.106534      2.114634      5.279786
  H     -13.202280      2.753645      7.510899
  H     -10.821575      3.363401      7.770566
  N      -2.551710      3.417977      3.264553
  H      -2.350637      3.228552      2.275398
97
Coordinates from ORCA-job orca E -6203.529786214642
  N      -2.883673      1.348772      5.204093
  Mo     -3.229257      3.387016      4.883878
  N      -4.530074      3.297796      6.385635
  C      -3.724302      3.431484      7.620221
  C      -2.359183      2.720515      7.521470
  N      -1.568939      3.128362      6.287593
  C      -0.665591      2.040012      5.805859
  C      -1.489637      1.010892      4.998507
  C      -0.824782      4.421103      6.512927
  C      -1.267913      5.389824      5.424967
  N      -2.721502      5.235653      5.362989
  H      -1.197385      1.056731      3.929733
  H      -1.293506     -0.014206      5.357766
  H       0.082661      2.509150      5.156274
  H      -0.147635      1.599748      6.670513
  H      -0.975430      6.421779      5.671002
  H      -0.811776      5.123613      4.456132
  H      -1.113020      4.806594      7.499402
  H       0.259209      4.230268      6.516295
  H      -4.262828      2.965473      8.461672
  H      -3.593464      4.495852      7.881326
  H      -2.524972      1.643283      7.441967
  H      -1.744210      2.935218      8.409642
  C      -3.840767      1.038897      4.203900
  C      -4.921324      0.019635      4.591036
  C      -6.236310      0.184293      3.804349
  C      -6.016593      0.394912      2.330964
  N      -5.889089      1.659883      1.936416
  C      -5.654507      1.883315      0.616367
  N      -5.527253      0.987615     -0.338947
  C      -5.647082     -0.320170      0.042596
  C      -5.514563     -1.337869     -0.931242
  C      -5.624375     -2.663141     -0.564603
  C      -5.870009     -3.023295      0.781816
  C      -6.007180     -2.052274      1.750686
  C      -5.900164     -0.681717      1.404731
  C      -3.469286      6.290220      6.045424
  C      -3.574419      7.558722      5.178328
  C      -4.243686      7.305315      3.829586
  C      -5.727666      7.034447      3.894759
  N      -6.371958      7.360252      5.009179
  C      -7.714731      7.164861      5.042743
  N      -8.479185      6.680546      4.086949
  C      -7.840095      6.316551      2.933160
  C      -8.595860      5.759179      1.871427
  C      -7.970053      5.370326      0.705687
  C      -6.576158      5.536982      0.548947
  C      -5.816285      6.079675      1.565535
  C      -6.428621      6.475960      2.781484
  C      -5.923121      2.949670      6.553793
  C      -6.821982      4.160429      6.860928
  C      -8.308695      3.816985      6.954436
  C      -8.966054      3.403771      5.656073
  N      -8.214678      3.327414      4.564353
  C      -8.824009      2.970544      3.400548
  N     -10.098803      2.687834      3.213542
  C     -10.898508      2.756109      4.323731
  C     -12.282039      2.462417      4.199722
  C     -13.105174      2.516615      5.307760
  C     -12.583670      2.865612      6.575599
  C     -11.239633      3.160339      6.724153
  C     -10.367855      3.112113      5.604335
  H      -3.390819      0.796587      3.222134
  H      -4.452388      1.996783      3.944392
  H      -5.125789      0.103948      5.666666
  H      -4.494675     -0.979961      4.416111
  H      -6.875640     -0.689322      3.988582
  H      -6.770090      1.070071      4.172764
  H      -5.568647      2.936282      0.330362
  H      -5.327062     -1.039858     -1.963136
  H      -5.523757     -3.444961     -1.318230
  H      -5.956689     -4.077138      1.051101
  H      -6.201382     -2.338363      2.785190
  H      -4.483997      5.926952      6.261395
  H      -2.985393      6.553084      7.006784
  H      -2.571213      7.979899      5.007874
  H      -4.149198      8.300053      5.752029
  H      -4.097894      8.177717      3.168474
  H      -3.739339      6.465766      3.327627
  H      -8.204544      7.443948      5.981469
  H      -9.668389      5.635799      2.014101
  H      -8.554788      4.931597     -0.104577
  H      -6.100708      5.240707     -0.387404
  H      -4.744017      6.209330      1.431432
  H      -6.026528      2.192068      7.355330
  H      -6.284769      2.514198      5.612542
  H      -6.496992      4.629525      7.802336
  H      -6.676731      4.901300      6.062283
  H      -8.482412      3.026433      7.703728
  H      -8.847708      4.700462      7.331772
  H      -8.164558      2.906589      2.532745
  H     -12.662135      2.197110      3.213752
  H     -14.169986      2.287516      5.209905
  H     -13.251480      2.904117      7.440375
  H     -10.848967      3.432106      7.703439
  N      -2.580254      3.416410      3.229065
  H      -2.528047      3.169671      2.232189
97
Coordinates from ORCA-job orca E -6203.531440642055
  N      -2.869267      1.333644      5.204853
  Mo     -3.219117      3.370234      4.896808
  N      -4.557031      3.280338      6.350080
  C      -3.744165      3.421448      7.588634
  C      -2.369998      2.714634      7.509180
  N      -1.551591      3.110067      6.288683
  C      -0.654019      2.014427      5.816479
  C      -1.477970      0.993189      4.997703
  C      -0.804698      4.401019      6.509541
  C      -1.246288      5.366857      5.418674
  N      -2.700586      5.222249      5.364944
  H      -1.176796      1.050614      3.931587
  H      -1.286378     -0.035098      5.347912
  H       0.108608      2.477150      5.178736
  H      -0.151022      1.569455      6.688296
  H      -0.950360      6.399223      5.657194
  H      -0.793086      5.093922      4.450010
  H      -1.091061      4.791487      7.494953
  H       0.277830      4.202464      6.517487
  H      -4.285544      2.948992      8.425063
  H      -3.622394      4.486559      7.848237
  H      -2.527778      1.635789      7.435816
  H      -1.773774      2.942912      8.406945
  C      -3.837049      1.017997      4.212445
  C      -4.912829     -0.002440      4.606192
  C      -6.224139      0.160897      3.816565
  C      -5.995649      0.396225      2.348448
  N      -5.881470      1.667699      1.970637
  C      -5.632095      1.907147      0.657744
  N      -5.479901      1.024345     -0.304525
  C      -5.587132     -0.289682      0.059946
  C      -5.426701     -1.295193     -0.921546
  C      -5.521394     -2.626102     -0.569224
  C      -5.779069     -3.004177      0.769233
  C      -5.944116     -2.044742      1.744427
  C      -5.853196     -0.669223      1.412733
  C      -3.445065      6.289025      6.043625
  C      -3.549957      7.548849      5.160428
  C      -4.219568      7.301449      3.812176
  C      -5.707481      7.049426      3.868457
  N      -6.354867      7.377810      4.980230
  C      -7.698220      7.208127      5.002525
  N      -8.463694      6.755394      4.032315
  C      -7.822292      6.396196      2.877167
  C      -8.580426      5.890002      1.792782
  C      -7.954747      5.500660      0.627814
  C      -6.558238      5.610493      0.496283
  C      -5.795690      6.111637      1.532357
  C      -6.409496      6.513589      2.745309
  C      -5.951923      2.941990      6.526275
  C      -6.852438      4.148647      6.822025
  C      -8.333664      3.795968      6.945119
  C      -9.016060      3.346946      5.673405
  N      -8.281409      3.216959      4.574599
  C      -8.912031      2.818337      3.434657
  N     -10.195137      2.552565      3.276478
  C     -10.979173      2.682770      4.394374
  C     -12.374331      2.417681      4.297324
  C     -13.184034      2.532586      5.411964
  C     -12.636853      2.912747      6.660505
  C     -11.281592      3.181111      6.782737
  C     -10.424647      3.075315      5.653521
  H      -3.396552      0.773065      3.226673
  H      -4.452117      1.974658      3.962009
  H      -5.120217      0.077731      5.681793
  H      -4.480196     -1.000177      4.428363
  H      -6.858222     -0.719192      3.987971
  H      -6.764532      1.039347      4.192713
  H      -5.557287      2.964100      0.384444
  H      -5.229780     -0.982824     -1.946736
  H      -5.398773     -3.399523     -1.327767
  H      -5.852681     -4.062636      1.027586
  H      -6.147502     -2.344951      2.772537
  H      -4.462823      5.933262      6.266045
  H      -2.962373      6.561560      7.003431
  H      -2.540599      7.956745      4.989147
  H      -4.119577      8.302447      5.724451
  H      -4.064981      8.175511      3.154856
  H      -3.723226      6.459570      3.306103
  H      -8.188375      7.483781      5.941786
  H      -9.656406      5.805328      1.915189
  H      -8.543975      5.099856     -0.198443
  H      -6.083333      5.311111     -0.438164
  H      -4.719677      6.205983      1.416621
  H      -6.044213      2.193364      7.337706
  H      -6.315516      2.493213      5.591963
  H      -6.524364      4.634076      7.755036
  H      -6.723219      4.881495      6.013187
  H      -8.493090      3.023694      7.716739
  H      -8.870886      4.684266      7.309019
  H      -8.259126      2.704217      2.563758
  H     -12.774541      2.125486      3.326529
  H     -14.257948      2.327257      5.333237
  H     -13.294244      2.996915      7.530698
  H     -10.870686      3.478123      7.746831
  N      -2.646866      3.405631      3.214481
  H      -2.763471      3.101239      2.239585
97
Coordinates from ORCA-job orca E -6203.533489427216
  N      -2.844587      1.341187      5.167333
  Mo     -3.198398      3.377051      4.885841
  N      -4.565065      3.282166      6.296889
  C      -3.743035      3.419982      7.536346
  C      -2.361953      2.716933      7.471090
  N      -1.523338      3.107721      6.261840
  C      -0.630596      2.007234      5.790046
  C      -1.455523      1.002218      4.951663
  C      -0.772444      4.395803      6.486744
  C      -1.220222      5.367258      5.402614
  N      -2.672867      5.226499      5.359654
  H      -1.154047      1.080994      3.888115
  H      -1.263418     -0.032219      5.281515
  H       0.143707      2.469030      5.166338
  H      -0.139742      1.549356      6.662327
  H      -0.920423      6.398598      5.643150
  H      -0.774547      5.099170      4.429214
  H      -1.054598      4.782904      7.475391
  H       0.308192      4.192696      6.492552
  H      -4.284785      2.937727      8.366408
  H      -3.626546      4.483272      7.801609
  H      -2.514279      1.637848      7.400839
  H      -1.782127      2.952610      8.377275
  C      -3.821308      1.026553      4.180538
  C      -4.887415     -0.003847      4.575551
  C      -6.194975      0.135089      3.770811
  C      -5.956449      0.354784      2.299527
  N      -5.878375      1.623302      1.902756
  C      -5.612609      1.852729      0.588244
  N      -5.410640      0.959901     -0.360127
  C      -5.481373     -0.352041      0.022965
  C      -5.263514     -1.366928     -0.942255
  C      -5.316921     -2.694345     -0.569534
  C      -5.590956     -3.060650      0.772149
  C      -5.812491     -2.092188      1.731498
  C      -5.763568     -0.719277      1.379464
  C      -3.422211      6.275252      6.057234
  C      -3.556734      7.520165      5.167276
  C      -4.281549      7.227024      3.857188
  C      -5.765453      6.981076      3.993226
  N      -6.358712      7.360645      5.118529
  C      -7.707873      7.206381      5.205104
  N      -8.525219      6.727473      4.288543
  C      -7.936252      6.317597      3.120863
  C      -8.748573      5.790122      2.087745
  C      -8.178217      5.352845      0.910119
  C      -6.781749      5.427359      0.717937
  C      -5.965444      5.947766      1.703310
  C      -6.523266      6.405779      2.924456
  C      -5.963529      2.957144      6.472394
  C      -6.844607      4.177904      6.756786
  C      -8.330276      3.858003      6.870463
  C      -9.010295      3.416869      5.600158
  N      -8.270879      3.239985      4.513882
  C      -8.901994      2.848057      3.374662
  N     -10.188906      2.638242      3.205249
  C     -10.976559      2.824534      4.309170
  C     -12.375528      2.630114      4.195495
  C     -13.191020      2.804807      5.294420
  C     -12.644460      3.175079      6.543417
  C     -11.285428      3.373943      6.681356
  C     -10.423689      3.208281      5.567732
  H      -3.385936      0.788206      3.192148
  H      -4.440407      1.982399      3.943557
  H      -5.105557      0.076994      5.650143
  H      -4.438077     -0.997041      4.406296
  H      -6.815048     -0.753709      3.948457
  H      -6.753742      1.010815      4.131900
  H      -5.569975      2.908508      0.300457
  H      -5.054415     -1.063466     -1.970715
  H      -5.148463     -3.475525     -1.314586
  H      -5.630119     -4.116197      1.045610
  H      -6.026073     -2.384005      2.762053
  H      -4.430638      5.908548      6.296112
  H      -2.930344      6.554174      7.009533
  H      -2.555981      7.926705      4.948564
  H      -4.106820      8.284705      5.738581
  H      -4.155041      8.078989      3.165401
  H      -3.809349      6.366295      3.356202
  H      -8.153280      7.521572      6.155381
  H      -9.824516      5.732795      2.256031
  H      -8.810568      4.939412      0.122413
  H      -6.351097      5.086065     -0.224672
  H      -4.888866      6.014931      1.541266
  H      -6.063694      2.213030      7.285816
  H      -6.328282      2.510466      5.539120
  H      -6.520491      4.662319      7.690996
  H      -6.696309      4.904284      5.946596
  H      -8.513452      3.096382      7.645830
  H      -8.850736      4.760804      7.226184
  H      -8.242533      2.690322      2.514233
  H     -12.775610      2.343412      3.224260
  H     -14.268317      2.656405      5.202322
  H     -13.306113      3.306942      7.400518
  H     -10.874079      3.664942      7.646472
  N      -2.701716      3.433379      3.185004
  H      -2.960339      3.088910      2.254140
97
Coordinates from ORCA-job orca E -6203.534736032408
  N      -2.831145      1.344155      5.143124
  Mo     -3.207160      3.373929      4.899805
  N      -4.570208      3.258589      6.294884
  C      -3.737925      3.389964      7.529470
  C      -2.348504      2.704107      7.459005
  N      -1.511204      3.102129      6.252359
  C      -0.619819      2.004172      5.771704
  C      -1.442575      1.016651      4.911209
  C      -0.766159      4.390512      6.483261
  C      -1.228631      5.365821      5.408524
  N      -2.680560      5.224826      5.371061
  H      -1.150142      1.124557      3.848201
  H      -1.240595     -0.024347      5.212857
  H       0.161674      2.470695      5.161171
  H      -0.137045      1.530291      6.639327
  H      -0.927372      6.396914      5.649322
  H      -0.789079      5.102150      4.431134
  H      -1.042553      4.769470      7.476564
  H       0.314874      4.193836      6.479287
  H      -4.268889      2.889653      8.353914
  H      -3.633935      4.449736      7.807542
  H      -2.487645      1.623767      7.390913
  H      -1.777753      2.948703      8.368288
  C      -3.821383      1.025650      4.170569
  C      -4.863653     -0.024679      4.574183
  C      -6.177845      0.087734      3.776272
  C      -5.947959      0.307212      2.304487
  N      -5.900176      1.575354      1.903529
  C      -5.640129      1.806151      0.588493
  N      -5.417844      0.915074     -0.356499
  C      -5.459642     -0.396163      0.030580
  C      -5.223315     -1.408983     -0.931620
  C      -5.249267     -2.736064     -0.555885
  C      -5.512576     -3.103884      0.785935
  C      -5.751518     -2.137886      1.742593
  C      -5.731558     -0.765064      1.387693
  C      -3.427344      6.278108      6.058370
  C      -3.555893      7.522016      5.165923
  C      -4.288394      7.236735      3.858912
  C      -5.773761      7.010371      4.003074
  N      -6.355547      7.404728      5.128874
  C      -7.704190      7.259428      5.229313
  N      -8.531472      6.780837      4.324907
  C      -7.957414      6.363755      3.153340
  C      -8.784347      5.847148      2.128720
  C      -8.229143      5.404451      0.946480
  C      -6.832515      5.457713      0.743822
  C      -6.001931      5.965876      1.721804
  C      -6.545007      6.435356      2.944510
  C      -5.966608      2.929683      6.472311
  C      -6.842690      4.153944      6.760768
  C      -8.332057      3.842791      6.870828
  C      -9.011611      3.413269      5.595203
  N      -8.268352      3.224210      4.513668
  C      -8.898090      2.843572      3.369612
  N     -10.187141      2.653017      3.191994
  C     -10.979645      2.853631      4.289854
  C     -12.380381      2.683246      4.166081
  C     -13.200190      2.875803      5.258311
  C     -12.655721      3.241010      6.510462
  C     -11.294830      3.415969      6.658118
  C     -10.428487      3.231283      5.552022
  H      -3.398276      0.800610      3.174046
  H      -4.450420      1.974516      3.958498
  H      -5.075932      0.055731      5.649220
  H      -4.399728     -1.010068      4.405144
  H      -6.781128     -0.811756      3.956403
  H      -6.750531      0.953040      4.138630
  H      -5.620098      2.861269      0.297433
  H      -5.024238     -1.104657     -1.960081
  H      -5.067756     -3.515366     -1.298389
  H      -5.530645     -4.159514      1.061386
  H      -5.958601     -2.431518      2.772732
  H      -4.435798      5.915093      6.298132
  H      -2.934999      6.558401      7.009220
  H      -2.553015      7.917417      4.942306
  H      -4.095449      8.293094      5.736305
  H      -4.155712      8.087046      3.166985
  H      -3.828621      6.370927      3.356795
  H      -8.138863      7.580644      6.181827
  H      -9.859672      5.805018      2.305859
  H      -8.872698      5.001618      0.163773
  H      -6.413839      5.110149     -0.201609
  H      -4.925791      6.015872      1.551851
  H      -6.066209      2.182020      7.281915
  H      -6.331374      2.487655      5.536627
  H      -6.516348      4.634149      7.696511
  H      -6.689556      4.881457      5.953116
  H      -8.519859      3.077988      7.643378
  H      -8.848649      4.747385      7.231082
  H      -8.235412      2.680500      2.512833
  H     -12.778714      2.400242      3.192090
  H     -14.278992      2.746795      5.158762
  H     -13.320815      3.387185      7.362156
  H     -10.885307      3.701923      7.626298
  N      -2.774250      3.461863      3.179755
  H      -3.116365      3.094928      2.283188
97
Coordinates from ORCA-job orca E -6203.535781041966
  N      -2.828181      1.349560      5.112832
  Mo     -3.220408      3.377009      4.923890
  N      -4.570583      3.257407      6.321301
  C      -3.729264      3.379441      7.547381
  C      -2.336350      2.694099      7.463710
  N      -1.504760      3.093217      6.251374
  C      -0.618104      1.991474      5.759832
  C      -1.438954      1.030950      4.870024
  C      -0.758389      4.379745      6.488128
  C      -1.234239      5.365117      5.426695
  N      -2.682551      5.231271      5.393678
  H      -1.153677      1.170827      3.808763
  H      -1.228492     -0.018473      5.139210
  H       0.176081      2.463201      5.167726
  H      -0.148103      1.492898      6.621678
  H      -0.923925      6.392766      5.673237
  H      -0.802277      5.110278      4.443671
  H      -1.031922      4.751217      7.484821
  H       0.322225      4.182367      6.478849
  H      -4.250564      2.861130      8.369010
  H      -3.627678      4.435462      7.841820
  H      -2.474297      1.612387      7.403641
  H      -1.765057      2.943614      8.370193
  C      -3.827970      1.033492      4.148945
  C      -4.847555     -0.039352      4.556554
  C      -6.168440      0.055751      3.764995
  C      -5.945054      0.274104      2.292676
  N      -5.921554      1.541521      1.887930
  C      -5.670097      1.774532      0.572577
  N      -5.434650      0.884910     -0.369809
  C      -5.455324     -0.424972      0.019241
  C      -5.211290     -1.435071     -0.942644
  C      -5.217922     -2.761577     -0.567155
  C      -5.469535     -3.131133      0.773722
  C      -5.715967     -2.168544      1.730752
  C      -5.714839     -0.795573      1.376985
  C      -3.436708      6.276681      6.075281
  C      -3.572401      7.528072      5.192753
  C      -4.301414      7.252372      3.881505
  C      -5.784620      7.014459      4.016516
  N      -6.374181      7.388726      5.144507
  C      -7.719769      7.219848      5.236635
  N      -8.535307      6.739706      4.324022
  C      -7.956319      6.346730      3.148973
  C      -8.774818      5.835306      2.115507
  C      -8.212408      5.422916      0.926122
  C      -6.815875      5.496183      0.729720
  C      -5.994340      5.996650      1.719926
  C      -6.545108      6.440768      2.946938
  C      -5.968681      2.934433      6.491726
  C      -6.830092      4.178154      6.748453
  C      -8.325529      3.885067      6.864590
  C      -9.011277      3.429991      5.595242
  N      -8.272121      3.196587      4.520907
  C      -8.907981      2.788303      3.385281
  N     -10.197780      2.596225      3.214449
  C     -10.988453      2.841269      4.303084
  C     -12.388789      2.671299      4.184333
  C     -13.204835      2.911559      5.268755
  C     -12.655339      3.326356      6.507607
  C     -11.293740      3.500243      6.649889
  C     -10.431118      3.264769      5.553052
  H      -3.414596      0.836960      3.142007
  H      -4.470566      1.976290      3.974526
  H      -5.053954      0.040865      5.632988
  H      -4.372368     -1.018688      4.387196
  H      -6.762337     -0.849473      3.947614
  H      -6.748371      0.914523      4.130834
  H      -5.668412      2.828664      0.279003
  H      -5.023599     -1.130044     -1.970686
  H      -5.031280     -3.538641     -1.309031
  H      -5.473162     -4.186435      1.047323
  H      -5.916230     -2.464832      2.759242
  H      -4.441221      5.902028      6.309200
  H      -2.951979      6.554347      7.030885
  H      -2.571561      7.926897      4.970100
  H      -4.111590      8.294827      5.767196
  H      -4.170815      8.108275      3.196512
  H      -3.834802      6.394193      3.373301
  H      -8.164553      7.527973      6.188211
  H      -9.847643      5.775306      2.291291
  H      -8.846989      5.025962      0.132432
  H      -6.391461      5.167532     -0.219584
  H      -4.920171      6.057783      1.555303
  H      -6.081218      2.203041      7.313791
  H      -6.328860      2.474514      5.561058
  H      -6.499061      4.678058      7.673799
  H      -6.663842      4.882477      5.921265
  H      -8.515425      3.137496      7.659346
  H      -8.836007      4.800240      7.210204
  H      -8.250073      2.599141      2.534197
  H     -12.791108      2.350116      3.219673
  H     -14.284131      2.783684      5.174035
  H     -13.317443      3.510471      7.353310
  H     -10.881229      3.821769      7.609402
  N      -2.855887      3.516518      3.184896
  H      -3.265022      3.134774      2.321874
97
Coordinates from ORCA-job orca E -6203.536597348326
  N      -2.828336      1.372575      5.068448
  Mo     -3.238682      3.393446      4.936745
  N      -4.571591      3.255484      6.338803
  C      -3.717762      3.356450      7.554039
  C      -2.320717      2.679430      7.443830
  N      -1.499838      3.097358      6.231851
  C      -0.617664      2.000324      5.719821
  C      -1.439796      1.067993      4.803234
  C      -0.754578      4.381764      6.481403
  C      -1.246530      5.379021      5.438321
  N      -2.693540      5.247134      5.417397
  H      -1.168475      1.244266      3.743309
  H      -1.218673      0.011679      5.033995
  H       0.184207      2.479562      5.145345
  H      -0.157997      1.477036      6.571437
  H      -0.930385      6.403045      5.692830
  H      -0.823638      5.136916      4.447624
  H      -1.020450      4.739078      7.485251
  H       0.326039      4.189080      6.458087
  H      -4.224780      2.813573      8.368407
  H      -3.619654      4.405765      7.873383
  H      -2.453952      1.598055      7.373712
  H      -1.745134      2.921460      8.349748
  C      -3.843356      1.056704      4.118370
  C      -4.835429     -0.037931      4.533250
  C      -6.163412      0.040512      3.752809
  C      -5.948901      0.241239      2.277017
  N      -5.934037      1.504066      1.853050
  C      -5.685408      1.721684      0.534050
  N      -5.441836      0.820196     -0.394875
  C      -5.454518     -0.485291      0.013391
  C      -5.202512     -1.507332     -0.934119
  C      -5.203493     -2.830008     -0.540438
  C      -5.457340     -3.183642      0.805078
  C      -5.708936     -2.209300      1.748773
  C      -5.712886     -0.839624      1.376508
  C      -3.446236      6.289093      6.102215
  C      -3.574638      7.543510      5.224104
  C      -4.302242      7.267648      3.912141
  C      -5.787743      7.044423      4.041703
  N      -6.381632      7.439404      5.160781
  C      -7.732124      7.281534      5.246407
  N      -8.545573      6.792590      4.336644
  C      -7.961539      6.377925      3.170463
  C      -8.777346      5.851904      2.142067
  C      -8.206774      5.414479      0.962804
  C      -6.805915      5.478926      0.772181
  C      -5.988226      5.993042      1.758211
  C      -6.545691      6.460660      2.975046
  C      -5.968333      2.924528      6.505942
  C      -6.830363      4.165525      6.769888
  C      -8.328111      3.871531      6.874896
  C      -9.002539      3.432223      5.595825
  N      -8.251748      3.200771      4.529297
  C      -8.877818      2.810339      3.383445
  N     -10.166221      2.629267      3.198208
  C     -10.968709      2.869696      4.279751
  C     -12.366835      2.707947      4.147262
  C     -13.193388      2.942227      5.225983
  C     -12.656623      3.343298      6.472148
  C     -11.296869      3.510092      6.627212
  C     -10.423358      3.278975      5.537633
  H      -3.445077      0.886852      3.100671
  H      -4.499587      1.990756      3.978649
  H      -5.033086      0.043769      5.610903
  H      -4.348668     -1.010790      4.363407
  H      -6.750805     -0.867069      3.947806
  H      -6.746025      0.899431      4.115247
  H      -5.692073      2.772362      0.224521
  H      -5.013478     -1.214769     -1.966716
  H      -5.011208     -3.616294     -1.271489
  H      -5.457623     -4.236322      1.092154
  H      -5.911035     -2.493658      2.780998
  H      -4.450471      5.914110      6.334640
  H      -2.961899      6.562038      7.059969
  H      -2.571360      7.934318      4.999964
  H      -4.106080      8.315694      5.797409
  H      -4.160600      8.116009      3.220162
  H      -3.840640      6.401176      3.413759
  H      -8.180768      7.601006      6.192197
  H      -9.852313      5.798522      2.315678
  H      -8.836481      5.005029      0.171964
  H      -6.374814      5.127733     -0.168338
  H      -4.910795      6.040740      1.598957
  H      -6.080564      2.188823      7.322744
  H      -6.327893      2.466894      5.574263
  H      -6.501775      4.656136      7.698776
  H      -6.657245      4.874179      5.949530
  H      -8.518370      3.113396      7.657260
  H      -8.843167      4.780209      7.231400
  H      -8.213507      2.627310      2.535946
  H     -12.759037      2.397989      3.177485
  H     -14.271177      2.820086      5.121372
  H     -13.326498      3.523302      7.313475
  H     -10.894975      3.820746      7.592431
  N      -2.955373      3.584643      3.186704
  H      -3.420585      3.186650      2.358679
97
Coordinates from ORCA-job orca E -6203.537320158941
  N      -2.830553      1.394213      5.025553
  Mo     -3.246523      3.407661      4.938534
  N      -4.576518      3.263806      6.333006
  C      -3.715226      3.345708      7.541425
  C      -2.315116      2.668905      7.416033
  N      -1.490472      3.095235      6.209561
  C      -0.618196      1.993578      5.689379
  C      -1.443623      1.092720      4.745252
  C      -0.739195      4.374234      6.467984
  C      -1.235963      5.381598      5.436671
  N      -2.684115      5.255632      5.428719
  H      -1.176506      1.301188      3.688990
  H      -1.223310      0.028932      4.940985
  H       0.202544      2.466604      5.137488
  H      -0.184996      1.445711      6.538584
  H      -0.911120      6.401837      5.695194
  H      -0.819785      5.145915      4.440988
  H      -0.996413      4.722670      7.477204
  H       0.341560      4.181379      6.431194
  H      -4.215488      2.788169      8.350259
  H      -3.616407      4.390561      7.875984
  H      -2.448543      1.588177      7.337150
  H      -1.740823      2.903229      8.325317
  C      -3.862481      1.076399      4.088079
  C      -4.831144     -0.033831      4.511443
  C      -6.162360      0.025567      3.735807
  C      -5.953952      0.212329      2.257403
  N      -5.961242      1.468680      1.815573
  C      -5.716443      1.670543      0.492942
  N      -5.452021      0.761298     -0.422547
  C      -5.438475     -0.537125      0.005351
  C      -5.159014     -1.566794     -0.926104
  C      -5.134505     -2.882536     -0.513018
  C      -5.390811     -3.221469      0.837432
  C      -5.667493     -2.239177      1.765783
  C      -5.696517     -0.876458      1.373227
  C      -3.429204      6.298195      6.122237
  C      -3.560909      7.556607      5.251850
  C      -4.301216      7.281091      3.946358
  C      -5.784861      7.056268      4.090672
  N      -6.369572      7.455903      5.212665
  C      -7.718193      7.289597      5.312264
  N      -8.536510      6.785053      4.414282
  C      -7.961278      6.365828      3.245651
  C      -8.783408      5.822259      2.230118
  C      -8.222020      5.383166      1.048919
  C      -6.825508      5.465221      0.842023
  C      -6.001722      5.994199      1.815335
  C      -6.549460      6.462566      3.035134
  C      -5.977426      2.941722      6.494256
  C      -6.839511      4.186830      6.745207
  C      -8.337522      3.895182      6.847785
  C      -9.008742      3.449886      5.569665
  N      -8.252160      3.195534      4.511477
  C      -8.876481      2.798947      3.366457
  N     -10.167215      2.630470      3.175936
  C     -10.974906      2.891189      4.250435
  C     -12.375526      2.737177      4.114876
  C     -13.206515      2.989394      5.187848
  C     -12.672923      3.402218      6.430750
  C     -11.310675      3.563098      6.588511
  C     -10.432162      3.311689      5.505341
  H      -3.477426      0.923501      3.062882
  H      -4.528211      2.002479      3.973245
  H      -5.026464      0.053448      5.589229
  H      -4.331377     -1.000861      4.346924
  H      -6.740775     -0.885775      3.939981
  H      -6.751615      0.882056      4.092505
  H      -5.745925      2.715267      0.166916
  H      -4.968622     -1.285307     -1.963047
  H      -4.920420     -3.675046     -1.232158
  H      -5.371829     -4.269165      1.140044
  H      -5.869968     -2.511962      2.802453
  H      -4.433154      5.923708      6.361042
  H      -2.937463      6.566798      7.078375
  H      -2.558261      7.944431      5.016421
  H      -4.081972      8.329906      5.833770
  H      -4.164926      8.127388      3.250270
  H      -3.843744      6.412427      3.447301
  H      -8.159559      7.613459      6.259685
  H      -9.855250      5.757346      2.416632
  H      -8.855583      4.960839      0.267725
  H      -6.402078      5.114824     -0.100450
  H      -4.927539      6.052470      1.643212
  H      -6.096078      2.212209      7.316240
  H      -6.334359      2.478801      5.564556
  H      -6.509877      4.684103      7.670164
  H      -6.661952      4.887887      5.918717
  H      -8.528759      3.140432      7.631197
  H      -8.851173      4.804747      7.198631
  H      -8.209986      2.598251      2.523504
  H     -12.765062      2.418166      3.148266
  H     -14.286229      2.871085      5.081186
  H     -13.345886      3.596801      7.267855
  H     -10.911870      3.882834      7.550837
  N      -3.056809      3.635580      3.182250
  H      -3.588560      3.206828      2.409478
97
Coordinates from ORCA-job orca E -6203.538161757553
  N      -2.832221      1.419529      4.989501
  Mo     -3.266536      3.420298      4.954815
  N      -4.574057      3.267987      6.367885
  C      -3.705606      3.332083      7.567148
  C      -2.303792      2.656264      7.411292
  N      -1.489052      3.098560      6.203768
  C      -0.620804      2.000156      5.668980
  C      -1.444755      1.126624      4.699404
  C      -0.739275      4.375246      6.471138
  C      -1.242889      5.392189      5.453065
  N      -2.690025      5.263832      5.454160
  H      -1.178871      1.364373      3.648370
  H      -1.223242      0.057551      4.863489
  H       0.213844      2.472554      5.138098
  H      -0.209388      1.428457      6.513355
  H      -0.915921      6.409385      5.719684
  H      -0.829268      5.168516      4.453031
  H      -0.992137      4.713179      7.485005
  H       0.342292      4.187954      6.422784
  H      -4.193865      2.760139      8.374625
  H      -3.602549      4.372653      7.916184
  H      -2.439474      1.576550      7.318614
  H      -1.719174      2.876628      8.317786
  C      -3.877207      1.093855      4.062082
  C      -4.816051     -0.038645      4.488013
  C      -6.154154      0.009713      3.723009
  C      -5.959689      0.193157      2.241745
  N      -5.974092      1.447376      1.794042
  C      -5.740949      1.642313      0.468311
  N      -5.478047      0.730121     -0.443943
  C      -5.455422     -0.565683     -0.009354
  C      -5.175522     -1.598361     -0.936565
  C      -5.145244     -2.911823     -0.517359
  C      -5.395804     -3.245128      0.836438
  C      -5.671306     -2.259551      1.760954
  C      -5.705574     -0.899349      1.361870
  C      -3.437255      6.306808      6.148584
  C      -3.565765      7.568779      5.282511
  C      -4.294318      7.295579      3.968488
  C      -5.779554      7.067993      4.095575
  N      -6.381076      7.469867      5.208859
  C      -7.730882      7.298976      5.291130
  N      -8.534734      6.783844      4.384903
  C      -7.940641      6.361916      3.225299
  C      -8.746898      5.805584      2.202268
  C      -8.168437      5.369720      1.028743
  C      -6.771326      5.470060      0.835210
  C      -5.962335      6.008942      1.816159
  C      -6.527671      6.471885      3.030528
  C      -5.978868      2.953578      6.525283
  C      -6.845944      4.199261      6.756443
  C      -8.341496      3.903310      6.856740
  C      -9.008198      3.446661      5.581457
  N      -8.246693      3.174085      4.530446
  C      -8.868329      2.767180      3.387548
  N     -10.159314      2.600536      3.194532
  C     -10.970651      2.877519      4.263153
  C     -12.371795      2.722682      4.126382
  C     -13.206404      2.992882      5.192869
  C     -12.677394      3.426143      6.429785
  C     -11.314626      3.587489      6.589105
  C     -10.432020      3.315856      5.512861
  H      -3.503350      0.967388      3.029492
  H      -4.561996      2.006499      3.979466
  H      -5.005995      0.044828      5.567664
  H      -4.301471     -0.996991      4.317965
  H      -6.727411     -0.903083      3.933846
  H      -6.743736      0.864512      4.082948
  H      -5.776761      2.684818      0.135942
  H      -4.990177     -1.320929     -1.975959
  H      -4.931095     -3.706912     -1.233812
  H      -5.373403     -4.291387      1.144380
  H      -5.868634     -2.527692      2.800465
  H      -4.443038      5.930538      6.383026
  H      -2.949403      6.573425      7.107944
  H      -2.560655      7.958108      5.054099
  H      -4.089907      8.340026      5.865480
  H      -4.149868      8.141509      3.272947
  H      -3.830597      6.425531      3.476113
  H      -8.189479      7.633617      6.227755
  H      -9.820800      5.729774      2.378582
  H      -8.789054      4.937737      0.241910
  H      -6.334138      5.123977     -0.101933
  H      -4.887014      6.078918      1.653858
  H      -6.100511      2.236315      7.358450
  H      -6.333670      2.476536      5.602202
  H      -6.518804      4.707843      7.676399
  H      -6.665734      4.890259      5.921933
  H      -8.530605      3.151694      7.642035
  H      -8.857341      4.811992      7.200498
  H      -8.200199      2.553846      2.547529
  H     -12.757870      2.388740      3.164136
  H     -14.286402      2.872487      5.085371
  H     -13.352634      3.636553      7.261467
  H     -10.919819      3.923939      7.546661
  N      -3.155389      3.695067      3.197913
  H      -3.710228      3.249012      2.451657
97
Coordinates from ORCA-job orca E -6203.539118607690
  N      -2.822341      1.457150      4.952180
  Mo     -3.280904      3.439651      4.969883
  N      -4.567690      3.271624      6.397332
  C      -3.693172      3.321181      7.589626
  C      -2.289122      2.650610      7.408329
  N      -1.482164      3.111127      6.202547
  C      -0.614578      2.020255      5.651909
  C      -1.433952      1.174914      4.654542
  C      -0.739440      4.385789      6.482804
  C      -1.252151      5.413395      5.479976
  N      -2.697720      5.275638      5.484341
  H      -1.167357      1.443670      3.611584
  H      -1.211140      0.101768      4.785923
  H       0.232112      2.493858      5.142623
  H      -0.222868      1.424607      6.489154
  H      -0.930574      6.429063      5.757752
  H      -0.838237      5.205783      4.476750
  H      -0.988337      4.709127      7.502200
  H       0.343170      4.208905      6.422933
  H      -4.169864      2.737701      8.395837
  H      -3.586974      4.357793      7.949496
  H      -2.425317      1.572274      7.300107
  H      -1.697903      2.856868      8.313619
  C      -3.877857      1.118683      4.034043
  C      -4.781389     -0.041556      4.457594
  C      -6.127364     -0.014571      3.704319
  C      -5.954089      0.161346      2.218578
  N      -5.979492      1.412571      1.762975
  C      -5.771209      1.597830      0.432423
  N      -5.522853      0.679708     -0.477324
  C      -5.488667     -0.613291     -0.034495
  C      -5.225042     -1.652493     -0.958482
  C      -5.187282     -2.963483     -0.531605
  C      -5.411892     -3.287400      0.827782
  C      -5.670558     -2.295338      1.749576
  C      -5.712710     -0.937577      1.342635
  C      -3.449518      6.316247      6.180066
  C      -3.580468      7.581809      5.320021
  C      -4.300148      7.310250      3.999987
  C      -5.784862      7.073352      4.118741
  N      -6.396229      7.475789      5.227007
  C      -7.743748      7.293223      5.303556
  N      -8.537704      6.759809      4.398419
  C      -7.933117      6.337417      3.244333
  C      -8.728349      5.760606      2.223431
  C      -8.140317      5.324473      1.055199
  C      -6.744423      5.447047      0.863366
  C      -5.945665      6.005121      1.841970
  C      -6.521517      6.466206      3.052970
  C      -5.974847      2.963302      6.550761
  C      -6.843329      4.212144      6.758748
  C      -8.337859      3.919556      6.853147
  C      -8.998279      3.450575      5.578915
  N      -8.230666      3.151402      4.539212
  C      -8.846833      2.733756      3.397453
  N     -10.137793      2.577691      3.195136
  C     -10.953974      2.880718      4.252268
  C     -12.355197      2.738017      4.105159
  C     -13.195483      3.037432      5.158303
  C     -12.673220      3.489925      6.391321
  C     -11.310656      3.638470      6.561260
  C     -10.421901      3.335973      5.498764
  H      -3.513032      1.018396      2.995687
  H      -4.584333      2.012576      3.980500
  H      -4.967023      0.032206      5.538929
  H      -4.246470     -0.986842      4.278720
  H      -6.689273     -0.931542      3.925838
  H      -6.721683      0.836208      4.066648
  H      -5.814916      2.637853      0.092899
  H      -5.060263     -1.382078     -2.001715
  H      -4.986822     -3.763384     -1.246046
  H      -5.384375     -4.331899      1.142647
  H      -5.848346     -2.556221      2.793218
  H      -4.455040      5.936126      6.410810
  H      -2.964070      6.580087      7.140930
  H      -2.576304      7.978453      5.098838
  H      -4.111421      8.346118      5.906007
  H      -4.155578      8.158888      3.307997
  H      -3.829396      6.442449      3.509803
  H      -8.211916      7.635764      6.232889
  H      -9.801799      5.669038      2.398212
  H      -8.752760      4.875550      0.271239
  H      -6.298526      5.102292     -0.070541
  H      -4.870907      6.091973      1.680894
  H      -6.100656      2.258874      7.394452
  H      -6.326554      2.474409      5.632610
  H      -6.519323      4.733918      7.673088
  H      -6.657209      4.890835      5.915186
  H      -8.533955      3.175061      7.644282
  H      -8.851873      4.833977      7.183159
  H      -8.174765      2.502132      2.565029
  H     -12.736034      2.389600      3.145064
  H     -14.275209      2.926002      5.042909
  H     -13.352636      3.725116      7.211919
  H     -10.921281      3.991039      7.515889
  N      -3.244929      3.764244      3.215381
  H      -3.813927      3.299626      2.492366
97
Coordinates from ORCA-job orca E -6203.540240697510
  N      -2.816035      1.490546      4.921141
  Mo     -3.297346      3.452488      4.985198
  N      -4.566253      3.273135      6.426899
  C      -3.682559      3.312698      7.612680
  C      -2.278658      2.644071      7.411000
  N      -1.476156      3.117205      6.206584
  C      -0.610654      2.032302      5.640351
  C      -1.427936      1.211826      4.619829
  C      -0.740722      4.389870      6.495811
  C      -1.261979      5.425871      5.505049
  N      -2.706670      5.277791      5.509192
  H      -1.156336      1.504346      3.585696
  H      -1.209779      0.135110      4.725318
  H       0.245771      2.505483      5.147698
  H      -0.233898      1.415907      6.469748
  H      -0.950099      6.442321      5.791074
  H      -0.846649      5.230605      4.500137
  H      -0.984480      4.702205      7.519818
  H       0.343066      4.222057      6.426235
  H      -4.150099      2.724615      8.420333
  H      -3.568952      4.347081      7.976284
  H      -2.418591      1.566910      7.289376
  H      -1.681277      2.837203      8.314655
  C      -3.880790      1.134251      4.012865
  C      -4.748437     -0.055595      4.431469
  C      -6.100328     -0.056220      3.687287
  C      -5.946108      0.122297      2.198281
  N      -5.991006      1.372451      1.744096
  C      -5.801314      1.559519      0.410430
  N      -5.556651      0.644275     -0.503419
  C      -5.502692     -0.648129     -0.062209
  C      -5.241259     -1.684262     -0.990191
  C      -5.183730     -2.994114     -0.564844
  C      -5.384316     -3.319939      0.797056
  C      -5.640575     -2.330983      1.723155
  C      -5.703629     -0.974334      1.318061
  C      -3.462482      6.320621      6.199486
  C      -3.593675      7.585005      5.337941
  C      -4.305989      7.315771      4.013035
  C      -5.790792      7.074705      4.127390
  N      -6.405210      7.478652      5.233894
  C      -7.749831      7.291567      5.310707
  N      -8.541468      6.744875      4.410657
  C      -7.933801      6.320872      3.259184
  C      -8.724526      5.728973      2.244243
  C      -8.134306      5.286994      1.078978
  C      -6.739572      5.420308      0.883228
  C      -5.944601      5.994496      1.854943
  C      -6.523641      6.458716      3.064670
  C      -5.974461      2.972960      6.584310
  C      -6.840563      4.226390      6.762841
  C      -8.334877      3.941275      6.855844
  C      -8.994607      3.453253      5.587426
  N      -8.226249      3.118139      4.558966
  C      -8.840544      2.685206      3.422589
  N     -10.131869      2.545861      3.212912
  C     -10.947645      2.887026      4.257095
  C     -12.349325      2.769103      4.098451
  C     -13.191529      3.110454      5.135266
  C     -12.671044      3.581934      6.362933
  C     -11.308672      3.705567      6.544558
  C     -10.417779      3.360877      5.498035
  H      -3.524126      1.055220      2.970162
  H      -4.610117      2.005883      3.983325
  H      -4.932250      0.000802      5.514543
  H      -4.189820     -0.984880      4.239425
  H      -6.643911     -0.982342      3.913891
  H      -6.706382      0.784253      4.055455
  H      -5.858082      2.598905      0.072276
  H      -5.094659     -1.411974     -2.034682
  H      -4.985367     -3.791170     -1.282332
  H      -5.340938     -4.363161      1.111849
  H      -5.799388     -2.593512      2.768527
  H      -4.468170      5.940767      6.427021
  H      -2.979032      6.584412      7.160059
  H      -2.590222      7.986676      5.125377
  H      -4.132464      8.344085      5.923427
  H      -4.161197      8.168527      3.326888
  H      -3.832962      6.449955      3.521982
  H      -8.219544      7.639138      6.236998
  H      -9.796609      5.628611      2.420915
  H      -8.745371      4.824132      0.302251
  H      -6.289972      5.072149     -0.049184
  H      -4.870634      6.092171      1.691548
  H      -6.100933      2.286700      7.442124
  H      -6.326485      2.467906      5.674563
  H      -6.519837      4.767702      7.667700
  H      -6.650346      4.888069      5.906362
  H      -8.542415      3.210858      7.659880
  H      -8.843790      4.867074      7.164936
  H      -8.166208      2.426663      2.600282
  H     -12.728539      2.405776      3.141317
  H     -14.270954      3.019260      5.010549
  H     -13.352201      3.851208      7.170202
  H     -10.920634      4.074340      7.495117
  N      -3.339149      3.820274      3.234419
  H      -3.916745      3.329398      2.535822
97
Coordinates from ORCA-job orca E -6203.541432672475
  N      -2.805570      1.524686      4.895727
  Mo     -3.308673      3.465866      5.001722
  N      -4.566367      3.275839      6.452026
  C      -3.673918      3.305792      7.632464
  C      -2.271152      2.638558      7.418264
  N      -1.468553      3.122971      6.218432
  C      -0.604288      2.043592      5.639416
  C      -1.417482      1.246246      4.596841
  C      -0.740012      4.393728      6.516277
  C      -1.266104      5.435158      5.532540
  N      -2.710233      5.279154      5.531419
  H      -1.137590      1.558567      3.571626
  H      -1.205261      0.166710      4.681129
  H       0.260681      2.517704      5.162913
  H      -0.239829      1.408489      6.460618
  H      -0.964474      6.453126      5.824066
  H      -0.847147      5.247665      4.527858
  H      -0.981391      4.698608      7.543020
  H       0.344636      4.233127      6.442437
  H      -4.135905      2.713683      8.439281
  H      -3.553745      4.337585      7.999773
  H      -2.414331      1.563068      7.283843
  H      -1.671932      2.819240      8.322729
  C      -3.874878      1.148462      3.995406
  C      -4.703741     -0.071954      4.407570
  C      -6.062131     -0.101575      3.676401
  C      -5.930658      0.082654      2.185212
  N      -5.998005      1.332847      1.735136
  C      -5.834258      1.525232      0.398600
  N      -5.598509      0.613990     -0.521700
  C      -5.522740     -0.679160     -0.085177
  C      -5.271539     -1.711411     -1.020505
  C      -5.193553     -3.021907     -0.599773
  C      -5.361488     -3.352254      0.764067
  C      -5.607236     -2.367273      1.697561
  C      -5.691701     -1.009958      1.297566
  C      -3.470779      6.326816      6.209480
  C      -3.598154      7.586249      5.341273
  C      -4.307290      7.314581      4.015351
  C      -5.792320      7.075026      4.133148
  N      -6.401499      7.484438      5.240608
  C      -7.744180      7.298166      5.325675
  N      -8.541624      6.741414      4.436004
  C      -7.939820      6.311829      3.284414
  C      -8.734914      5.708838      2.280405
  C      -8.152270      5.260680      1.114025
  C      -6.759422      5.399312      0.905950
  C      -5.959308      5.984147      1.866652
  C      -6.531146      6.452645      3.078318
  C      -5.975634      2.982254      6.614437
  C      -6.838364      4.240615      6.762757
  C      -8.334247      3.963436      6.851899
  C      -8.991198      3.458561      5.587936
  N      -8.220987      3.093716      4.571022
  C      -8.831662      2.647437      3.438849
  N     -10.122929      2.521716      3.220557
  C     -10.940135      2.894478      4.251278
  C     -12.341833      2.797014      4.079760
  C     -13.187488      3.172062      5.100580
  C     -12.669959      3.657734      6.324888
  C     -11.308354      3.761580      6.518928
  C     -10.413963      3.383433      5.488206
  H      -3.524825      1.088034      2.949674
  H      -4.627562      1.996032      3.985600
  H      -4.882406     -0.036424      5.492278
  H      -4.122058     -0.983485      4.198466
  H      -6.584064     -1.038877      3.907803
  H      -6.680842      0.725951      4.053699
  H      -5.906891      2.565079      0.064632
  H      -5.150058     -1.435471     -2.066173
  H      -5.003843     -3.815602     -1.322782
  H      -5.302156     -4.395676      1.076163
  H      -5.741353     -2.633797      2.744369
  H      -4.477346      5.949520      6.433050
  H      -2.990491      6.592787      7.169782
  H      -2.594724      7.988808      5.134023
  H      -4.142081      8.344700      5.922513
  H      -4.162284      8.168625      3.331309
  H      -3.837283      6.447607      3.524314
  H      -8.208205      7.651693      6.252019
  H      -9.805225      5.604982      2.464561
  H      -8.769441      4.788656      0.347608
  H      -6.314496      5.048261     -0.027850
  H      -4.886973      6.087655      1.695400
  H      -6.103307      2.314244      7.485335
  H      -6.327725      2.460115      5.713572
  H      -6.523474      4.801588      7.657941
  H      -6.643096      4.884973      5.894169
  H      -8.554359      3.247206      7.666986
  H      -8.839709      4.899363      7.140624
  H      -8.153530      2.366407      2.627636
  H     -12.718022      2.422254      3.124800
  H     -14.266494      3.097798      4.965555
  H     -13.354186      3.953648      7.119437
  H     -10.922661      4.141981      7.466769
  N      -3.423343      3.871904      3.259079
  H      -4.002566      3.348764      2.585174
97
Coordinates from ORCA-job orca E -6203.542798527295
  N      -2.802043      1.548369      4.880533
  Mo     -3.318768      3.473393      5.016258
  N      -4.575093      3.279874      6.470459
  C      -3.673118      3.302725      7.646325
  C      -2.276131      2.629348      7.432677
  N      -1.466479      3.116805      6.240130
  C      -0.605260      2.037367      5.655220
  C      -1.414606      1.258567      4.594733
  C      -0.739518      4.385290      6.541488
  C      -1.262315      5.427208      5.554317
  N      -2.707920      5.271287      5.542057
  H      -1.120465      1.579823      3.577043
  H      -1.214293      0.176226      4.668702
  H       0.267939      2.511181      5.192275
  H      -0.250168      1.388305      6.469982
  H      -0.968959      6.448152      5.844523
  H      -0.837759      5.236192      4.552581
  H      -0.980928      4.692353      7.567707
  H       0.345595      4.224469      6.471621
  H      -4.137365      2.713438      8.452484
  H      -3.543071      4.333222      8.012710
  H      -2.425962      1.555632      7.289429
  H      -1.679348      2.799027      8.340628
  C      -3.869442      1.151686      3.985426
  C      -4.661601     -0.098331      4.389089
  C      -6.024679     -0.158937      3.670243
  C      -5.913521      0.039182      2.179416
  N      -6.013722      1.290757      1.741048
  C      -5.873341      1.499352      0.403197
  N      -5.634981      0.600289     -0.529152
  C      -5.526163     -0.694651     -0.105400
  C      -5.270685     -1.713674     -1.055134
  C      -5.157892     -3.025669     -0.647226
  C      -5.294437     -3.370832      0.716213
  C      -5.544165     -2.399029      1.663764
  C      -5.664516     -1.040341      1.277316
  C      -3.470496      6.331478      6.196838
  C      -3.588478      7.580026      5.312374
  C      -4.303082      7.303330      3.990856
  C      -5.789647      7.078574      4.122160
  N      -6.381709      7.499862      5.234346
  C      -7.723340      7.324529      5.339254
  N      -8.537911      6.764251      4.467546
  C      -7.955543      6.322521      3.311782
  C      -8.767138      5.713962      2.326371
  C      -8.204621      5.252516      1.154819
  C      -6.814298      5.383621      0.923387
  C      -5.997681      5.973598      1.866087
  C      -6.548581      6.453859      3.082356
  C      -5.985116      2.995246      6.644883
  C      -6.837683      4.261880      6.761854
  C      -8.337893      3.996382      6.851599
  C      -8.993529      3.473393      5.593505
  N      -8.222715      3.083691      4.586798
  C      -8.830287      2.623203      3.459453
  N     -10.121771      2.507022      3.234728
  C     -10.940672      2.905988      4.253251
  C     -12.342791      2.823647      4.071329
  C     -13.191684      3.225163      5.078833
  C     -12.675223      3.722115      6.300631
  C     -11.314091      3.812512      6.503901
  C     -10.416699      3.408999      5.486341
  H      -3.522599      1.101891      2.938386
  H      -4.643640      1.975204      3.985061
  H      -4.834508     -0.087143      5.474986
  H      -4.058119     -0.991426      4.160638
  H      -6.519206     -1.111224      3.902250
  H      -6.660524      0.650279      4.059582
  H      -5.971341      2.540478      0.081050
  H      -5.173163     -1.426276     -2.100710
  H      -4.964751     -3.808999     -1.380861
  H      -5.207262     -4.414724      1.018717
  H      -5.653496     -2.677842      2.710519
  H      -4.479095      5.962929      6.419784
  H      -2.991096      6.603211      7.155039
  H      -2.583547      7.975781      5.104974
  H      -4.132105      8.345525      5.884240
  H      -4.155764      8.155435      3.305241
  H      -3.847003      6.430451      3.498448
  H      -8.170405      7.684312      6.270681
  H      -9.834549      5.615796      2.525895
  H      -8.837470      4.775598      0.404877
  H      -6.384367      5.023483     -0.014211
  H      -4.927503      6.071822      1.680582
  H      -6.114402      2.348028      7.529560
  H      -6.340836      2.453008      5.756554
  H      -6.526975      4.844744      7.643890
  H      -6.638715      4.885300      5.878870
  H      -8.569994      3.297845      7.679790
  H      -8.840148      4.942432      7.118649
  H      -8.148055      2.322715      2.659850
  H     -12.716978      2.439277      3.118897
  H     -14.270775      3.163924      4.935413
  H     -13.362805      4.037728      7.084930
  H     -10.929243      4.201276      7.449326
  N      -3.490593      3.906583      3.281961
  H      -4.056742      3.347492      2.623896
97
Coordinates from ORCA-job orca E -6203.544301781430
  N      -2.805681      1.578502      4.855510
  Mo     -3.332437      3.489022      5.029609
  N      -4.584828      3.287526      6.485325
  C      -3.671688      3.300090      7.653095
  C      -2.280213      2.620783      7.432860
  N      -1.466329      3.113996      6.248215
  C      -0.611038      2.035436      5.654280
  C      -1.418960      1.281134      4.575791
  C      -0.735841      4.377565      6.555892
  C      -1.255352      5.422857      5.571174
  N      -2.701895      5.272619      5.556290
  H      -1.116726      1.615904      3.564724
  H      -1.226934      0.196477      4.633465
  H       0.270975      2.508509      5.207268
  H      -0.267591      1.369574      6.460160
  H      -0.962169      6.443442      5.862561
  H      -0.830298      5.231171      4.569436
  H      -0.974904      4.683519      7.583168
  H       0.348636      4.213612      6.486798
  H      -4.135218      2.708254      8.457313
  H      -3.533607      4.327890      8.024329
  H      -2.436488      1.549467      7.279059
  H      -1.683985      2.777258      8.343913
  C      -3.872922      1.165784      3.968397
  C      -4.626454     -0.110738      4.365434
  C      -5.994753     -0.198805      3.661175
  C      -5.903613      0.003742      2.170450
  N      -6.031743      1.254510      1.735729
  C      -5.913370      1.469895      0.396541
  N      -5.673282      0.576544     -0.541070
  C      -5.535984     -0.717688     -0.121508
  C      -5.277715     -1.730319     -1.078096
  C      -5.135521     -3.041688     -0.674693
  C      -5.244522     -3.392376      0.690012
  C      -5.496593     -2.426797      1.644051
  C      -5.647355     -1.068968      1.262268
  C      -3.463516      6.342455      6.197967
  C      -3.574570      7.583801      5.303272
  C      -4.294786      7.300488      3.986587
  C      -5.781930      7.085438      4.126847
  N      -6.365290      7.518263      5.239083
  C      -7.706650      7.349000      5.354657
  N      -8.529191      6.783574      4.493919
  C      -7.956951      6.329251      3.338344
  C      -8.776514      5.712825      2.364736
  C      -8.223292      5.238413      1.193446
  C      -6.834299      5.363963      0.950915
  C      -6.010175      5.961271      1.882604
  C      -6.550885      6.454518      3.097683
  C      -5.996114      3.010421      6.669342
  C      -6.843507      4.282087      6.757996
  C      -8.346811      4.021798      6.848571
  C      -8.998293      3.481622      5.595657
  N      -8.223695      3.071638      4.600125
  C      -8.826507      2.598128      3.475872
  N     -10.117721      2.488372      3.244483
  C     -10.941504      2.908558      4.250899
  C     -12.343376      2.835981      4.060059
  C     -13.197070      3.258963      5.055456
  C     -12.684614      3.767648      6.274183
  C     -11.324117      3.849787      6.485376
  C     -10.422033      3.425096      5.480282
  H      -3.534157      1.131448      2.918030
  H      -4.666892      1.966648      3.984048
  H      -4.789906     -0.117045      5.452733
  H      -4.004010     -0.986457      4.120733
  H      -6.465388     -1.162333      3.898467
  H      -6.643294      0.596452      4.059044
  H      -6.033495      2.510460      0.079000
  H      -5.201580     -1.438752     -2.124957
  H      -4.940205     -3.820286     -1.413362
  H      -5.133816     -4.435475      0.988964
  H      -5.584128     -2.710509      2.692031
  H      -4.473689      5.980098      6.423284
  H      -2.982851      6.617029      7.154860
  H      -2.567998      7.972947      5.092415
  H      -4.115152      8.356724      5.868013
  H      -4.145986      8.148409      3.295839
  H      -3.848378      6.421781      3.496334
  H      -8.145447      7.715628      6.286975
  H      -9.842694      5.618801      2.571691
  H      -8.863092      4.755001      0.453574
  H      -6.411897      4.993918      0.014028
  H      -4.941101      6.054660      1.691015
  H      -6.126488      2.382369      7.566897
  H      -6.353878      2.447320      5.794331
  H      -6.536022      4.883913      7.627699
  H      -6.642293      4.886590      5.862568
  H      -8.583219      3.337560      7.686653
  H      -8.849936      4.972083      7.099002
  H      -8.139691      2.280762      2.686688
  H     -12.713891      2.442037      3.110996
  H     -14.275983      3.205765      4.904883
  H     -13.376316      4.099534      7.048889
  H     -10.942298      4.247581      7.427629
  N      -3.577021      3.953464      3.311019
  H      -4.133632      3.355142      2.677414
97
Coordinates from ORCA-job orca E -6203.546106384053
  N      -2.822517      1.594436      4.831790
  Mo     -3.346925      3.502944      5.036916
  N      -4.599236      3.292067      6.490173
  C      -3.675533      3.293939      7.647135
  C      -2.294750      2.602568      7.424494
  N      -1.477356      3.100231      6.250581
  C      -0.629110      2.019736      5.652276
  C      -1.436460      1.283072      4.564165
  C      -0.732802      4.358776      6.561540
  C      -1.238920      5.404648      5.572235
  N      -2.688144      5.274711      5.556545
  H      -1.129201      1.619480      3.553347
  H      -1.252551      0.196463      4.617333
  H       0.258305      2.494514      5.217410
  H      -0.291345      1.343419      6.450500
  H      -0.933495      6.421880      5.861754
  H      -0.815854      5.204630      4.570491
  H      -0.970877      4.671081      7.587664
  H       0.349311      4.180617      6.499369
  H      -4.143383      2.701425      8.449637
  H      -3.530140      4.319530      8.025212
  H      -2.459432      1.534197      7.261210
  H      -1.701057      2.743412      8.341401
  C      -3.884713      1.170252      3.954173
  C      -4.602024     -0.127494      4.349586
  C      -5.977945     -0.241466      3.666881
  C      -5.904345     -0.032252      2.179158
  N      -6.066191      1.217547      1.748794
  C      -5.963964      1.443832      0.409699
  N      -5.709217      0.560928     -0.533786
  C      -5.535828     -0.730886     -0.118753
  C      -5.257866     -1.731083     -1.083411
  C      -5.075128     -3.040219     -0.685830
  C      -5.163948     -3.400718      0.680816
  C      -5.435223     -2.447090      1.641764
  C      -5.627467     -1.092157      1.265220
  C      -3.445065      6.358341      6.183572
  C      -3.547961      7.594016      5.280418
  C      -4.283709      7.305797      3.973642
  C      -5.770536      7.103764      4.128122
  N      -6.343619      7.547332      5.240833
  C      -7.687768      7.385027      5.367088
  N      -8.516328      6.822005      4.512886
  C      -7.955977      6.353717      3.356503
  C      -8.784244      5.733300      2.391919
  C      -8.238425      5.246707      1.221685
  C      -6.850868      5.363551      0.971611
  C      -6.020375      5.963929      1.896022
  C      -6.550184      6.469828      3.108227
  C      -6.012251      3.019843      6.685676
  C      -6.855095      4.297635      6.752195
  C      -8.363698      4.041442      6.844588
  C      -9.009049      3.496748      5.591905
  N      -8.228785      3.090301      4.599669
  C      -8.828622      2.616993      3.472230
  N     -10.120028      2.506618      3.239854
  C     -10.952261      2.923155      4.244317
  C     -12.354541      2.848028      4.055620
  C     -13.212939      3.265893      5.053601
  C     -12.703701      3.770807      6.273251
  C     -11.342010      3.857063      6.481330
  C     -10.435430      3.437393      5.474911
  H      -3.555963      1.146344      2.899293
  H      -4.692735      1.952673      3.980667
  H      -4.745730     -0.142294      5.439703
  H      -3.967478     -0.989192      4.088801
  H      -6.419869     -1.217997      3.908690
  H      -6.640369      0.536145      4.075254
  H      -6.113195      2.482946      0.098129
  H      -5.197352     -1.432469     -2.132530
  H      -4.863384     -3.810133     -1.430596
  H      -5.020239     -4.441988      0.973645
  H      -5.505340     -2.738688      2.691806
  H      -4.456693      6.002478      6.418075
  H      -2.959008      6.636308      7.138731
  H      -2.538735      7.971640      5.057116
  H      -4.076840      8.379603      5.839440
  H      -4.135333      8.146851      3.273119
  H      -3.851010      6.420255      3.483724
  H      -8.118443      7.753200      6.302892
  H      -9.850040      5.646996      2.605161
  H      -8.881594      4.760573      0.486874
  H      -6.437917      4.983216      0.036666
  H      -4.952809      6.046663      1.700277
  H      -6.145484      2.408693      7.594840
  H      -6.370645      2.432534      5.827083
  H      -6.546982      4.910695      7.611815
  H      -6.651772      4.886591      5.847281
  H      -8.593779      3.365422      7.686160
  H      -8.871249      4.987440      7.090906
  H      -8.139202      2.300272      2.684051
  H     -12.722902      2.456780      3.108385
  H     -14.293245      3.210174      4.904750
  H     -13.399146      4.097386      7.049930
  H     -10.962222      4.250528      7.423024
  N      -3.651960      3.988700      3.338015
  H      -4.178168      3.359784      2.704379
97
Coordinates from ORCA-job orca E -6203.547736291323
  N      -2.833061      1.623853      4.806039
  Mo     -3.365026      3.519423      5.050129
  N      -4.610563      3.300900      6.505418
  C      -3.677698      3.291292      7.654660
  C      -2.301772      2.592455      7.420247
  N      -1.481705      3.096672      6.253257
  C      -0.639874      2.018779      5.644096
  C      -1.447533      1.304624      4.542666
  C      -0.731937      4.348246      6.572844
  C      -1.230275      5.399297      5.588497
  N      -2.679427      5.278289      5.571723
  H      -1.133249      1.650177      3.536925
  H      -1.272894      0.215807      4.582725
  H       0.254345      2.492101      5.222094
  H      -0.312099      1.327282      6.433335
  H      -0.920099      6.413940      5.881720
  H      -0.806835      5.200860      4.586458
  H      -0.969719      4.656747      7.600149
  H       0.349454      4.165232      6.512024
  H      -4.143603      2.696360      8.456834
  H      -3.523805      4.313893      8.038219
  H      -2.474300      1.526901      7.245730
  H      -1.707299      2.718281      8.339111
  C      -3.895456      1.182974      3.938307
  C      -4.572942     -0.137520      4.328010
  C      -5.953815     -0.276672      3.659353
  C      -5.899033     -0.063369      2.171362
  N      -6.087552      1.184579      1.745623
  C      -6.005949      1.415784      0.406445
  N      -5.748966      0.539132     -0.542280
  C      -5.547587     -0.750541     -0.132265
  C      -5.266097     -1.744001     -1.102952
  C      -5.053818     -3.050519     -0.710694
  C      -5.115558     -3.414969      0.656481
  C      -5.390706     -2.468138      1.622989
  C      -5.613787     -1.116155      1.251897
  C      -3.434918      6.370469      6.188275
  C      -3.532023      7.599195      5.276114
  C      -4.273962      7.304772      3.973503
  C      -5.761644      7.110820      4.132923
  N      -6.331239      7.564727      5.243414
  C      -7.675781      7.406201      5.373890
  N      -8.507288      6.839301      4.525004
  C      -7.950680      6.360396      3.370676
  C      -8.782399      5.733859      2.412545
  C      -8.239950      5.236113      1.245205
  C      -6.852944      5.347726      0.991422
  C      -6.019233      5.954216      1.909762
  C      -6.545275      6.471553      3.118961
  C      -6.025559      3.039650      6.707533
  C      -6.863133      4.320508      6.748023
  C      -8.371925      4.069205      6.842870
  C      -9.013072      3.506229      5.596960
  N      -8.228381      3.080175      4.616769
  C      -8.823988      2.589845      3.493986
  N     -10.114555      2.479971      3.256790
  C     -10.951455      2.916939      4.249004
  C     -12.353281      2.843850      4.054123
  C     -13.215931      3.282346      5.039800
  C     -12.711611      3.805690      6.253376
  C     -11.350205      3.890274      6.467311
  C     -10.439445      3.450129      5.473302
  H      -3.577001      1.175692      2.879761
  H      -4.721858      1.944287      3.983961
  H      -4.703672     -0.166539      5.419675
  H      -3.921542     -0.981541      4.051108
  H      -6.372896     -1.262539      3.904302
  H      -6.627488      0.487079      4.076212
  H      -6.176125      2.453334      0.099467
  H      -5.226596     -1.442447     -2.152090
  H      -4.839157     -3.815356     -1.460029
  H      -4.947845     -4.454152      0.944968
  H      -5.439457     -2.763012      2.673204
  H      -4.447983      6.018945      6.425132
  H      -2.949009      6.652687      7.142413
  H      -2.520907      7.969313      5.047302
  H      -4.054910      8.392640      5.830166
  H      -4.123874      8.140637      3.266789
  H      -3.848142      6.413448      3.487742
  H      -8.104036      7.782809      6.307681
  H      -9.847862      5.651306      2.628742
  H      -8.885341      4.744415      0.515654
  H      -6.443065      4.957513      0.058927
  H      -4.951406      6.031519      1.712103
  H      -6.159621      2.448362      7.629432
  H      -6.386496      2.433438      5.863522
  H      -6.554913      4.949332      7.595952
  H      -6.656945      4.890834      5.832299
  H      -8.603373      3.406818      7.694402
  H      -8.878867      5.018654      7.073968
  H      -8.130985      2.256468      2.715543
  H     -12.718316      2.437606      3.112027
  H     -14.296022      3.228472      4.885865
  H     -13.410421      4.148051      7.020110
  H     -10.973893      4.297761      7.404307
  N      -3.747586      4.031814      3.374528
  H      -4.257909      3.370529      2.760853
97
Coordinates from ORCA-job orca E -6203.549467439072
  N      -2.850979      1.643087      4.786265
  Mo     -3.381153      3.534931      5.062234
  N      -4.620650      3.308689      6.512658
  C      -3.690135      3.292490      7.661930
  C      -2.313795      2.583579      7.412948
  N      -1.493195      3.093943      6.249253
  C      -0.654249      2.020547      5.632568
  C      -1.463870      1.313958      4.529707
  C      -0.735430      4.337984      6.578406
  C      -1.213791      5.397958      5.598353
  N      -2.661058      5.293432      5.584315
  H      -1.142250      1.652164      3.523961
  H      -1.301933      0.222525      4.571040
  H       0.241188      2.491229      5.212171
  H      -0.330220      1.324155      6.419953
  H      -0.886399      6.404665      5.899552
  H      -0.788097      5.204887      4.596704
  H      -0.979964      4.638751      7.605769
  H       0.345345      4.146064      6.521367
  H      -4.153404      2.700238      8.470198
  H      -3.531888      4.314067      8.048111
  H      -2.492685      1.519406      7.231113
  H      -1.720384      2.697508      8.334024
  C      -3.918496      1.183777      3.927136
  C      -4.562052     -0.150985      4.315907
  C      -5.952365     -0.301716      3.659930
  C      -5.909712     -0.081162      2.169199
  N      -6.114306      1.166143      1.749314
  C      -6.044405      1.398140      0.413157
  N      -5.785956      0.527790     -0.540233
  C      -5.565984     -0.760369     -0.135913
  C      -5.281731     -1.748793     -1.108691
  C      -5.048088     -3.052160     -0.721752
  C      -5.090028     -3.418798      0.644921
  C      -5.369989     -2.477769      1.612645
  C      -5.616160     -1.129096      1.246986
  C      -3.417269      6.389186      6.200539
  C      -3.515575      7.616586      5.289390
  C      -4.262813      7.324425      3.986155
  C      -5.752120      7.127139      4.137822
  N      -6.334513      7.578235      5.243615
  C      -7.681326      7.411764      5.358221
  N      -8.499542      6.848781      4.493096
  C      -7.926302      6.373982      3.342141
  C      -8.747652      5.750605      2.369830
  C      -8.190582      5.256433      1.208917
  C      -6.801912      5.368881      0.973789
  C      -5.977942      5.973899      1.905326
  C      -6.520057      6.488861      3.111006
  C      -6.037928      3.057601      6.709794
  C      -6.876391      4.335479      6.734112
  C      -8.376196      4.085115      6.837409
  C      -9.019252      3.506102      5.602740
  N      -8.233146      3.070296      4.628401
  C      -8.833443      2.561695      3.513924
  N     -10.122766      2.440789      3.282973
  C     -10.958025      2.888810      4.271810
  C     -12.359483      2.802926      4.085048
  C     -13.218659      3.251651      5.067629
  C     -12.715432      3.797128      6.269803
  C     -11.351919      3.893190      6.477042
  C     -10.444673      3.442594      5.485042
  H      -3.611552      1.193570      2.864092
  H      -4.752073      1.932236      3.993431
  H      -4.669269     -0.185881      5.410851
  H      -3.901891     -0.982423      4.022214
  H      -6.357207     -1.293827      3.899953
  H      -6.633801      0.450981      4.085536
  H      -6.226236      2.434805      0.108565
  H      -5.257332     -1.445817     -2.154624
  H      -4.830877     -3.812860     -1.473171
  H      -4.903770     -4.456703      0.928641
  H      -5.403839     -2.773260      2.660683
  H      -4.429833      6.032153      6.440802
  H      -2.935108      6.679722      7.154126
  H      -2.503324      7.982395      5.051555
  H      -4.027272      8.413548      5.850174
  H      -4.113425      8.158851      3.277227
  H      -3.830686      6.433290      3.502887
  H      -8.124458      7.792040      6.285399
  H      -9.815441      5.667519      2.575764
  H      -8.823284      4.765416      0.465754
  H      -6.382275      4.977065      0.044304
  H      -4.906091      6.048280      1.716706
  H      -6.169286      2.484661      7.644897
  H      -6.399069      2.436616      5.879324
  H      -6.558631      4.971249      7.575865
  H      -6.666290      4.891216      5.810962
  H      -8.597037      3.429344      7.698205
  H      -8.877627      5.036229      7.063563
  H      -8.145116      2.216185      2.735934
  H     -12.727635      2.377880      3.149974
  H     -14.298903      3.187701      4.919739
  H     -13.410528      4.147146      7.033514
  H     -10.974993      4.317802      7.407856
  N      -3.841784      4.054483      3.412245
  H      -4.326507      3.379311      2.800991
97
Coordinates from ORCA-job orca E -6203.551509962232
  N      -2.858679      1.669624      4.765181
  Mo     -3.397232      3.547554      5.071344
  N      -4.626198      3.315009      6.529382
  C      -3.689362      3.287924      7.673434
  C      -2.318206      2.574019      7.415430
  N      -1.496595      3.090254      6.256909
  C      -0.663052      2.018429      5.631184
  C      -1.472723      1.328765      4.517620
  C      -0.736677      4.328540      6.594108
  C      -1.206299      5.390552      5.614551
  N      -2.654409      5.291575      5.591444
  H      -1.141691      1.669339      3.516127
  H      -1.323233      0.235373      4.552097
  H       0.237791      2.487236      5.219801
  H      -0.346563      1.309819      6.410678
  H      -0.878367      6.396637      5.917575
  H      -0.775971      5.196512      4.615015
  H      -0.984674      4.627868      7.621125
  H       0.344036      4.135010      6.541666
  H      -4.151065      2.695658      8.481469
  H      -3.522271      4.306612      8.062926
  H      -2.504246      1.512783      7.223866
  H      -1.724243      2.674686      8.337764
  C      -3.922676      1.185521      3.916379
  C      -4.523411     -0.171497      4.300509
  C      -5.918361     -0.352977      3.662941
  C      -5.902746     -0.122540      2.173352
  N      -6.142677      1.121904      1.765266
  C      -6.096452      1.365490      0.429228
  N      -5.831666      0.508033     -0.534639
  C      -5.575942     -0.776916     -0.142500
  C      -5.282186     -1.751228     -1.126986
  C      -5.011649     -3.050780     -0.752777
  C      -5.024851     -3.427650      0.612338
  C      -5.313339     -2.500713      1.591461
  C      -5.597540     -1.156340      1.239084
  C      -3.410791      6.395709      6.191241
  C      -3.504356      7.617551      5.272621
  C      -4.258636      7.323028      3.974034
  C      -5.747409      7.132319      4.137546
  N      -6.318289      7.590792      5.245951
  C      -7.664148      7.426889      5.374811
  N      -8.491755      6.857443      4.523498
  C      -7.930789      6.375203      3.370292
  C      -8.762242      5.742876      2.413346
  C      -8.217553      5.240613      1.250048
  C      -6.831179      5.354811      0.997194
  C      -5.997778      5.968337      1.913718
  C      -6.526823      6.489987      3.121984
  C      -6.044587      3.070806      6.730994
  C      -6.878622      4.352812      6.725061
  C      -8.381344      4.111512      6.826949
  C      -9.024146      3.520667      5.596668
  N      -8.238186      3.068007      4.629765
  C      -8.837610      2.551205      3.518590
  N     -10.126852      2.437861      3.283382
  C     -10.962224      2.903127      4.264009
  C     -12.363253      2.826550      4.071931
  C     -13.222502      3.292719      5.046242
  C     -12.719310      3.847045      6.245206
  C     -11.356428      3.934388      6.457217
  C     -10.449208      3.466135      5.473808
  H      -3.624287      1.207559      2.851295
  H      -4.775083      1.910058      3.996318
  H      -4.615813     -0.220439      5.396326
  H      -3.847122     -0.983559      3.989314
  H      -6.294785     -1.356355      3.902606
  H      -6.611369      0.380285      4.102532
  H      -6.305846      2.399731      0.135031
  H      -5.279649     -1.440320     -2.171846
  H      -4.787090     -3.800407     -1.513176
  H      -4.809110     -4.462000      0.886045
  H      -5.324555     -2.804240      2.638597
  H      -4.424178      6.042876      6.431825
  H      -2.929122      6.689851      7.143509
  H      -2.491759      7.978004      5.030287
  H      -4.010992      8.419193      5.831056
  H      -4.110014      8.155129      3.262389
  H      -3.834796      6.428396      3.491187
  H      -8.096985      7.812506      6.304128
  H      -9.827604      5.659331      2.632627
  H      -8.858114      4.742596      0.518995
  H      -6.421393      4.957635      0.065972
  H      -4.928773      6.043446      1.712508
  H      -6.178223      2.519071      7.678008
  H      -6.405555      2.430608      5.913959
  H      -6.561525      5.004721      7.554519
  H      -6.662773      4.889045      5.791078
  H      -8.608928      3.468176      7.695703
  H      -8.879148      5.068644      7.038886
  H      -8.148807      2.191993      2.747662
  H     -12.730936      2.394806      3.139717
  H     -14.302381      3.236180      4.894409
  H     -13.414736      4.210616      7.002729
  H     -10.979691      4.365472      7.385269
  N      -3.924682      4.084359      3.446018
  H      -4.380367      3.392891      2.828773
97
Coordinates from ORCA-job orca E -6203.553583543599
  N      -2.848055      1.670735      4.771493
  Mo     -3.397207      3.537561      5.072518
  N      -4.608392      3.303821      6.547395
  C      -3.678218      3.274190      7.697862
  C      -2.307053      2.569873      7.445215
  N      -1.489574      3.087032      6.283557
  C      -0.656312      2.008318      5.663470
  C      -1.464138      1.313685      4.546033
  C      -0.737545      4.330194      6.619173
  C      -1.202959      5.383158      5.617993
  N      -2.655759      5.275682      5.570198
  H      -1.119624      1.639152      3.546539
  H      -1.330134      0.219879      4.591615
  H       0.249465      2.469127      5.249948
  H      -0.346064      1.300538      6.446631
  H      -0.886623      6.396634      5.910966
  H      -0.758478      5.178054      4.626933
  H      -0.999590      4.639321      7.640432
  H       0.345729      4.147464      6.579449
  H      -4.137326      2.687070      8.506055
  H      -3.509629      4.292854      8.082185
  H      -2.490520      1.508848      7.254701
  H      -1.715864      2.672784      8.368644
  C      -3.906092      1.141415      3.929674
  C      -4.472435     -0.233636      4.315006
  C      -5.867280     -0.443927      3.690380
  C      -5.883148     -0.184096      2.206198
  N      -6.167190      1.058864      1.830340
  C      -6.144486      1.336083      0.495591
  N      -5.865570      0.509406     -0.492562
  C      -5.568707     -0.774100     -0.132617
  C      -5.256893     -1.715560     -1.143850
  C      -4.945407     -3.013048     -0.802977
  C      -4.933561     -3.421284      0.554136
  C      -5.237372     -2.527330      1.560259
  C      -5.562879     -1.185835      1.242772
  C      -3.417530      6.385709      6.140526
  C      -3.521963      7.607763      5.217459
  C      -4.287802      7.324515      3.925210
  C      -5.771137      7.133016      4.120511
  N      -6.305879      7.588612      5.246097
  C      -7.645003      7.425633      5.418849
  N      -8.501353      6.848445      4.604757
  C      -7.979011      6.369100      3.436664
  C      -8.840816      5.725289      2.520333
  C      -8.335689      5.219599      1.341287
  C      -6.956899      5.346470      1.032570
  C      -6.096396      5.972778      1.907118
  C      -6.584062      6.491973      3.132246
  C      -6.027082      3.057226      6.739467
  C      -6.854536      4.350400      6.709345
  C      -8.368100      4.132120      6.796171
  C      -9.020406      3.550727      5.559522
  N      -8.246744      3.079335      4.590612
  C      -8.852581      2.575313      3.478393
  N     -10.143757      2.491002      3.237428
  C     -10.967208      2.972174      4.218166
  C     -12.367771      2.922854      4.021567
  C     -13.215857      3.403901      4.996699
  C     -12.699800      3.949103      6.199406
  C     -11.339245      4.009802      6.414848
  C     -10.443305      3.524749      5.432070
  H      -3.608495      1.162000      2.866135
  H      -4.767438      1.838407      4.004826
  H      -4.561847     -0.295213      5.410441
  H      -3.781249     -1.029146      3.993503
  H      -6.218775     -1.459566      3.916844
  H      -6.568535      0.265494      4.149644
  H      -6.388082      2.369009      0.228270
  H      -5.273173     -1.380137     -2.184480
  H      -4.707529     -3.736306     -1.584180
  H      -4.686115     -4.451946      0.802122
  H      -5.229736     -2.854693      2.603315
  H      -4.427563      6.032884      6.381232
  H      -2.934658      6.685310      7.088482
  H      -2.514392      7.970742      4.969433
  H      -4.024931      8.403843      5.783868
  H      -4.148691      8.162519      3.220390
  H      -3.874063      6.434708      3.432085
  H      -8.043040      7.807691      6.362373
  H      -9.896773      5.634560      2.782806
  H      -9.000011      4.713164      0.642401
  H      -6.576289      4.951176      0.090479
  H      -5.040156      6.058800      1.663541
  H      -6.171669      2.517683      7.690737
  H      -6.380095      2.407733      5.921728
  H      -6.537748      5.004257      7.535599
  H      -6.621590      4.878711      5.771711
  H      -8.619381      3.493419      7.663932
  H      -8.851846      5.103047      7.000187
  H      -8.171471      2.202108      2.710223
  H     -12.741728      2.500063      3.087648
  H     -14.294994      3.367489      4.843437
  H     -13.386934      4.325781      6.959871
  H     -10.954956      4.432741      7.344192
  N      -3.966379      4.055691      3.454529
  H      -4.370479      3.391777      2.768715
97
Coordinates from ORCA-job orca E -6203.556261245829
  N      -2.867202      1.700564      4.747333
  Mo     -3.419201      3.557419      5.081191
  N      -4.621391      3.314073      6.561010
  C      -3.686076      3.268925      7.705927
  C      -2.320659      2.558638      7.442035
  N      -1.502668      3.084468      6.287777
  C      -0.674915      2.010230      5.656784
  C      -1.483841      1.332500      4.530840
  C      -0.745250      4.319826      6.635330
  C      -1.197224      5.377942      5.638573
  N      -2.650304      5.282787      5.580929
  H      -1.130278      1.659002      3.534823
  H      -1.361892      0.237004      4.570803
  H       0.233788      2.471665      5.251684
  H      -0.369395      1.290981      6.430902
  H      -0.876345      6.388127      5.937262
  H      -0.747892      5.174397      4.649559
  H      -1.011957      4.625200      7.656378
  H       0.337131      4.130435      6.602473
  H      -4.145728      2.678785      8.512200
  H      -3.508881      4.283785      8.097790
  H      -2.511915      1.501153      7.238750
  H      -1.727753      2.645121      8.366460
  C      -3.920917      1.148441      3.916115
  C      -4.445484     -0.244424      4.295634
  C      -5.843827     -0.481579      3.688098
  C      -5.884443     -0.216397      2.205158
  N      -6.201163      1.021446      1.837645
  C      -6.201510      1.304364      0.504799
  N      -5.918092      0.487130     -0.490311
  C      -5.588916     -0.791477     -0.139465
  C      -5.271550     -1.723393     -1.158492
  C      -4.927680     -3.015659     -0.826683
  C      -4.887229     -3.427922      0.528613
  C      -5.195787     -2.543257      1.541838
  C      -5.554861     -1.207545      1.233713
  C      -3.410031      6.400921      6.142129
  C      -3.498329      7.616841      5.212009
  C      -4.263424      7.331253      3.920204
  C      -5.748554      7.148579      4.110804
  N      -6.286479      7.611699      5.231995
  C      -7.627757      7.455855      5.398295
  N      -8.481911      6.878474      4.581206
  C      -7.955708      6.389707      3.418029
  C      -8.815239      5.742364      2.500444
  C      -8.306008      5.227284      1.327506
  C      -6.925931      5.348044      1.025656
  C      -6.067509      5.977558      1.901795
  C      -6.559161      6.505831      3.121305
  C      -6.041513      3.075000      6.757867
  C      -6.866533      4.366816      6.711829
  C      -8.378962      4.147807      6.804565
  C      -9.029259      3.555458      5.574063
  N      -8.251751      3.080340      4.610176
  C      -8.854880      2.566141      3.501681
  N     -10.145801      2.476095      3.260692
  C     -10.973195      2.960991      4.237164
  C     -12.373699      2.905673      4.040548
  C     -13.225166      3.390111      5.011706
  C     -12.712903      3.944991      6.210111
  C     -11.352159      4.011869      6.425505
  C     -10.452838      3.523438      5.446726
  H      -3.632686      1.183153      2.849881
  H      -4.800197      1.823791      4.006743
  H      -4.517897     -0.317626      5.391694
  H      -3.741299     -1.021651      3.957598
  H      -6.169086     -1.506005      3.914091
  H      -6.554977      0.210232      4.160214
  H      -6.470585      2.333289      0.245320
  H      -5.310208     -1.385349     -2.197227
  H      -4.686015     -3.731728     -1.613906
  H      -4.614111     -4.454627      0.769101
  H      -5.166305     -2.873355      2.583191
  H      -4.423461      6.055138      6.379724
  H      -2.931549      6.702153      7.091956
  H      -2.486102      7.968081      4.964687
  H      -3.994279      8.422277      5.771854
  H      -4.117765      8.164578      3.210928
  H      -3.853926      6.435688      3.433205
  H      -8.028712      7.843841      6.338607
  H      -9.872519      5.657147      2.757704
  H      -8.968131      4.718048      0.627266
  H      -6.542683      4.944980      0.087883
  H      -5.009430      6.058408      1.663272
  H      -6.184754      2.549687      7.717039
  H      -6.396660      2.412484      5.952491
  H      -6.548290      5.030794      7.529417
  H      -6.634686      4.882490      5.767379
  H      -8.626305      3.515553      7.677467
  H      -8.864446      5.118519      7.001982
  H      -8.171042      2.188639      2.736819
  H     -12.745332      2.475392      3.109796
  H     -14.304310      3.348914      4.858253
  H     -13.402332      4.324218      6.967099
  H     -10.970413      4.442609      7.351663
  N      -4.067258      4.090411      3.500379
  H      -4.441877      3.422269      2.803663
97
Coordinates from ORCA-job orca E -6203.559332699096
  N      -2.894811      1.721221      4.725861
  Mo     -3.445548      3.572980      5.089729
  N      -4.635390      3.319414      6.574749
  C      -3.701145      3.258365      7.716879
  C      -2.340187      2.543925      7.441624
  N      -1.525346      3.079376      6.292281
  C      -0.701120      2.011975      5.652578
  C      -1.509638      1.347290      4.520000
  C      -0.760864      4.308768      6.649444
  C      -1.197176      5.373003      5.657556
  N      -2.649522      5.293539      5.589126
  H      -1.147300      1.675018      3.527069
  H      -1.394889      0.250777      4.556663
  H       0.208319      2.475616      5.254628
  H      -0.397981      1.284250      6.419095
  H      -0.869930      6.378487      5.963237
  H      -0.742633      5.172274      4.670571
  H      -1.032518      4.611119      7.669857
  H       0.320305      4.110045      6.623697
  H      -4.165163      2.663683      8.520983
  H      -3.518184      4.271081      8.116516
  H      -2.537474      1.488751      7.226927
  H      -1.743006      2.616123      8.365190
  C      -3.946475      1.146190      3.904603
  C      -4.432400     -0.259169      4.279422
  C      -5.832877     -0.518740      3.684559
  C      -5.894560     -0.244028      2.203327
  N      -6.243380      0.989230      1.844921
  C      -6.262445      1.278434      0.516488
  N      -5.969554      0.472921     -0.484799
  C      -5.609020     -0.801207     -0.144802
  C      -5.281892     -1.722156     -1.171021
  C      -4.907572     -3.009978     -0.849625
  C      -4.844716     -3.428356      0.501896
  C      -5.161598     -2.554007      1.521333
  C      -5.552146     -1.223424      1.223781
  C      -3.407886      6.419394      6.145378
  C      -3.474205      7.630890      5.210950
  C      -4.232823      7.347411      3.914663
  C      -5.722282      7.172795      4.086293
  N      -6.276957      7.640823      5.198814
  C      -7.621663      7.490936      5.343616
  N      -8.462250      6.914888      4.509993
  C      -7.918078      6.419298      3.355122
  C      -8.763575      5.771071      2.421210
  C      -8.236617      5.250412      1.258899
  C      -6.854082      5.365676      0.982240
  C      -6.008367      5.996273      1.874246
  C      -6.518106      6.530205      3.084425
  C      -6.058500      3.090052      6.771409
  C      -6.879598      4.379643      6.725775
  C      -8.386295      4.156222      6.831777
  C      -9.035660      3.558418      5.608593
  N      -8.253169      3.089152      4.646508
  C      -8.854499      2.566467      3.542056
  N     -10.145521      2.464133      3.305614
  C     -10.977132      2.943084      4.282633
  C     -12.378310      2.872687      4.092211
  C     -13.233552      3.349268      5.064869
  C     -12.725967      3.911785      6.258044
  C     -11.363945      3.994245      6.467761
  C     -10.460530      3.513057      5.487166
  H      -3.666851      1.194671      2.835517
  H      -4.839234      1.803276      4.010713
  H      -4.489216     -0.341755      5.375527
  H      -3.717744     -1.020036      3.927720
  H      -6.135055     -1.551113      3.904622
  H      -6.553611      0.155122      4.170683
  H      -6.556629      2.303519      0.265678
  H      -5.338594     -1.380677     -2.205414
  H      -4.659144     -3.717919     -1.642613
  H      -4.547982     -4.452521      0.733688
  H      -5.115420     -2.887424      2.558714
  H      -4.427276      6.081625      6.377142
  H      -2.938317      6.722335      7.100022
  H      -2.454088      7.968504      4.969518
  H      -3.963185      8.446176      5.764249
  H      -4.074886      8.177243      3.203229
  H      -3.822828      6.446217      3.434816
  H      -8.037395      7.884694      6.277012
  H      -9.824666      5.691236      2.659148
  H      -8.887294      4.740255      0.545835
  H      -6.457498      4.957188      0.051272
  H      -4.944729      6.073937      1.652593
  H      -6.200143      2.569627      7.734009
  H      -6.418471      2.425933      5.972706
  H      -6.556096      5.046519      7.540584
  H      -6.654321      4.891156      5.779040
  H      -8.622901      3.523627      7.706040
  H      -8.873618      5.122422      7.031634
  H      -8.168319      2.190399      2.776691
  H     -12.748049      2.435863      3.164357
  H     -14.313069      3.295157      4.915650
  H     -13.417165      4.284532      7.015344
  H     -10.984890      4.431914      7.390835
  N      -4.182658      4.105566      3.557774
  H      -4.524885      3.465989      2.825775
97
Coordinates from ORCA-job orca E -6203.562435760653
  N      -2.915889      1.737041      4.710111
  Mo     -3.467015      3.581839      5.098125
  N      -4.640857      3.320884      6.591690
  C      -3.707908      3.247760      7.732053
  C      -2.351815      2.530729      7.447916
  N      -1.541012      3.073389      6.301221
  C      -0.721145      2.009633      5.654118
  C      -1.530078      1.355643      4.515237
  C      -0.772193      4.299116      6.664682
  C      -1.196557      5.365857      5.672840
  N      -2.649527      5.296870      5.593077
  H      -1.158971      1.682850      3.525387
  H      -1.423475      0.258224      4.549908
  H       0.190058      2.473000      5.261085
  H      -0.420931      1.274256      6.414200
  H      -0.866688      6.369401      5.981362
  H      -0.736307      5.164947      4.688572
  H      -1.049288      4.601282      7.683715
  H       0.308308      4.094740      6.646485
  H      -4.174838      2.650924      8.534277
  H      -3.519727      4.258680      8.136145
  H      -2.554191      1.477817      7.224433
  H      -1.750663      2.591279      8.370157
  C      -3.964497      1.134584      3.899776
  C      -4.410897     -0.283465      4.269655
  C      -5.812293     -0.566073      3.685948
  C      -5.895561     -0.277910      2.207875
  N      -6.278753      0.950155      1.864227
  C      -6.317443      1.251941      0.540419
  N      -6.013547      0.463702     -0.470924
  C      -5.619392     -0.805491     -0.147179
  C      -5.280463     -1.709272     -1.184941
  C      -4.872867     -2.991862     -0.879798
  C      -4.786993     -3.421862      0.466001
  C      -5.114354     -2.564227      1.496289
  C      -5.539080     -1.239653      1.215488
  C      -3.408304      6.430272      6.137735
  C      -3.461748      7.637480      5.197403
  C      -4.218467      7.355478      3.899426
  C      -5.709947      7.186382      4.063768
  N      -6.269663      7.657571      5.172983
  C      -7.615168      7.511481      5.311166
  N      -8.452024      6.935310      4.472845
  C      -7.902575      6.435333      3.321505
  C      -8.743838      5.785061      2.383493
  C      -8.212001      5.259409      1.225804
  C      -6.829284      5.372152      0.956519
  C      -5.987636      6.006030      1.851953
  C      -6.501913      6.543772      3.058735
  C      -6.066438      3.099595      6.786534
  C      -6.881698      4.390391      6.734065
  C      -8.386894      4.170719      6.846157
  C      -9.037817      3.567897      5.628341
  N      -8.254672      3.093648      4.669471
  C      -8.856440      2.563312      3.569525
  N     -10.148023      2.458957      3.335191
  C     -10.979811      2.943335      4.309643
  C     -12.381464      2.870250      4.121811
  C     -13.236873      3.351280      5.092356
  C     -12.729552      3.921618      6.280468
  C     -11.367053      4.007350      6.487729
  C     -10.463256      3.521101      5.509214
  H      -3.694308      1.193625      2.828309
  H      -4.869952      1.770485      4.019115
  H      -4.454719     -0.377693      5.365378
  H      -3.684884     -1.026666      3.904228
  H      -6.091431     -1.606624      3.897977
  H      -6.542278      0.088315      4.186350
  H      -6.639268      2.272866      0.303277
  H      -5.355466     -1.359856     -2.214326
  H      -4.615831     -3.686655     -1.681838
  H      -4.464381     -4.442061      0.684621
  H      -5.051040     -2.905663      2.529010
  H      -4.431481      6.098708      6.365649
  H      -2.945576      6.736690      7.094920
  H      -2.437129      7.965550      4.958518
  H      -3.945494      8.459732      5.745611
  H      -4.053808      8.183188      3.186776
  H      -3.810439      6.450955      3.423328
  H      -8.035268      7.910208      6.241198
  H      -9.806018      5.708206      2.615331
  H      -8.859458      4.747294      0.510073
  H      -6.428817      4.959795      0.028533
  H      -4.922465      6.083484      1.634728
  H      -6.209358      2.586769      7.753131
  H      -6.429467      2.431631      5.993775
  H      -6.554801      5.061060      7.544794
  H      -6.657410      4.895308      5.784298
  H      -8.621582      3.541527      7.722713
  H      -8.872073      5.137232      7.043922
  H      -8.170121      2.180150      2.806943
  H     -12.751456      2.426986      3.197400
  H     -14.316569      3.294223      4.944878
  H     -13.420214      4.297895      7.035890
  H     -10.987850      4.451833      7.407100
  N      -4.291602      4.106460      3.617052
  H      -4.604216      3.507463      2.842581
97
Coordinates from ORCA-job orca E -6203.564438839106
  N      -2.929176      1.764594      4.687715
  Mo     -3.484444      3.596090      5.103015
  N      -4.647586      3.328261      6.602263
  C      -3.710361      3.245250      7.737847
  C      -2.358519      2.524316      7.445318
  N      -1.547145      3.071656      6.303255
  C      -0.734301      2.008360      5.648911
  C      -1.543888      1.374052      4.499262
  C      -0.774835      4.291249      6.674514
  C      -1.192055      5.360917      5.687356
  N      -2.646030      5.297979      5.601182
  H      -1.164860      1.706482      3.514412
  H      -1.448474      0.275404      4.523534
  H       0.183828      2.466859      5.266618
  H      -0.445429      1.260384      6.401063
  H      -0.860938      6.362820      5.999404
  H      -0.728571      5.161795      4.704240
  H      -1.053591      4.590796      7.693922
  H       0.305312      4.084147      6.658405
  H      -4.176028      2.647823      8.540759
  H      -3.515279      4.254186      8.144580
  H      -2.567155      1.474060      7.213769
  H      -1.757126      2.573293      8.368291
  C      -3.971854      1.134377      3.890875
  C      -4.372368     -0.298517      4.255006
  C      -5.775087     -0.609634      3.689067
  C      -5.886254     -0.314594      2.214054
  N      -6.298924      0.907909      1.884365
  C      -6.364651      1.217442      0.563820
  N      -6.062524      0.441177     -0.457303
  C      -5.638959     -0.822347     -0.148122
  C      -5.300470     -1.713577     -1.196881
  C      -4.863480     -2.990089     -0.906728
  C      -4.746347     -3.426320      0.434592
  C      -5.072401     -2.581042      1.475342
  C      -5.527203     -1.263153      1.210044
  C      -3.404436      6.437530      6.136763
  C      -3.450674      7.642469      5.193829
  C      -4.210185      7.363239      3.896870
  C      -5.702271      7.200028      4.063050
  N      -6.259486      7.679144      5.170296
  C      -7.605032      7.536586      5.311588
  N      -8.443501      6.954114      4.479235
  C      -7.896471      6.444446      3.330672
  C      -8.739350      5.783418      2.401289
  C      -8.209991      5.246993      1.247539
  C      -6.828746      5.360802      0.972565
  C      -5.985745      6.005488      1.859281
  C      -6.496868      6.552177      3.063434
  C      -6.074290      3.114809      6.801071
  C      -6.885758      4.405960      6.726271
  C      -8.391044      4.190425      6.840509
  C      -9.039931      3.576111      5.627933
  N      -8.253829      3.088922      4.677955
  C      -8.852484      2.549201      3.581233
  N     -10.143626      2.447626      3.342004
  C     -10.978312      2.944723      4.307817
  C     -12.379443      2.874864      4.114699
  C     -13.237492      3.368282      5.076812
  C     -12.733642      3.948531      6.261196
  C     -11.371658      4.031728      6.473344
  C     -10.465148      3.532689      5.503567
  H      -3.713945      1.205067      2.816855
  H      -4.895006      1.745850      4.026296
  H      -4.398553     -0.403475      5.350361
  H      -3.634150     -1.020975      3.873002
  H      -6.028195     -1.657261      3.898640
  H      -6.512131      0.025831      4.203471
  H      -6.709246      2.234051      0.338885
  H      -5.399578     -1.359699     -2.222435
  H      -4.607159     -3.675158     -1.717316
  H      -4.400603     -4.441625      0.641336
  H      -4.985074     -2.926969      2.504534
  H      -4.429125      6.109713      6.364055
  H      -2.943094      6.744661      7.094309
  H      -2.424296      7.964874      4.954394
  H      -3.929373      8.468145      5.741520
  H      -4.043075      8.190030      3.183800
  H      -3.807148      6.456239      3.421462
  H      -8.023028      7.943076      6.239404
  H      -9.800500      5.707101      2.637262
  H      -8.858293      4.725974      0.538838
  H      -6.430467      4.940670      0.047078
  H      -4.921642      6.083193      1.637714
  H      -6.217229      2.620225      7.776971
  H      -6.439206      2.432408      6.021751
  H      -6.557486      5.088825      7.526366
  H      -6.659309      4.894713      5.768501
  H      -8.627339      3.570415      7.723039
  H      -8.874700      5.159597      7.027485
  H      -8.164076      2.154999      2.825838
  H     -12.746893      2.423761      3.193237
  H     -14.316732      3.313454      4.925365
  H     -13.426169      4.334528      7.009911
  H     -10.995056      4.484103      7.389748
  N      -4.379814      4.127773      3.667710
  H      -4.671359      3.527506      2.886738
97
Coordinates from ORCA-job orca E -6203.566593967858
  N      -2.942072      1.760276      4.682556
  Mo     -3.495820      3.594262      5.102794
  N      -4.652671      3.323044      6.601594
  C      -3.724941      3.234989      7.742181
  C      -2.373552      2.515531      7.454229
  N      -1.562937      3.065618      6.314174
  C      -0.748694      2.005333      5.662225
  C      -1.554055      1.367419      4.511196
  C      -0.787251      4.286386      6.685694
  C      -1.190886      5.353491      5.690885
  N      -2.644907      5.300899      5.591881
  H      -1.164902      1.693355      3.527487
  H      -1.460421      0.268474      4.544153
  H       0.167507      2.466002      5.280082
  H      -0.457461      1.259099      6.414972
  H      -0.858060      6.354856      6.001325
  H      -0.720493      5.149771      4.712030
  H      -1.074144      4.591081      7.701339
  H       0.291920      4.072511      6.681215
  H      -4.199971      2.636712      8.542174
  H      -3.532614      4.245626      8.149769
  H      -2.580374      1.464632      7.220176
  H      -1.772459      2.562889      8.377900
  C      -3.981659      1.105964      3.891813
  C      -4.357574     -0.330105      4.256208
  C      -5.761021     -0.653242      3.696324
  C      -5.889730     -0.338813      2.226323
  N      -6.330639      0.880526      1.914616
  C      -6.412416      1.206133      0.602022
  N      -6.099524      0.450248     -0.429602
  C      -5.648634     -0.810484     -0.140890
  C      -5.300095     -1.682455     -1.202126
  C      -4.836863     -2.956194     -0.931970
  C      -4.702388     -3.408514      0.400212
  C      -5.037285     -2.581861      1.452512
  C      -5.518797     -1.267619      1.207667
  C      -3.405744      6.443348      6.127987
  C      -3.442034      7.649134      5.185302
  C      -4.198819      7.377620      3.884400
  C      -5.694251      7.218771      4.034209
  N      -6.266187      7.700812      5.133852
  C      -7.613508      7.563653      5.257008
  N      -8.441581      6.985603      4.409197
  C      -7.879256      6.471383      3.268072
  C      -8.709976      5.813833      2.322372
  C      -8.165791      5.271385      1.178064
  C      -6.782609      5.376158      0.926454
  C      -5.951151      6.021047      1.827570
  C      -6.476814      6.572475      3.024005
  C      -6.082219      3.114663      6.793353
  C      -6.887860      4.406233      6.734402
  C      -8.388960      4.191218      6.860094
  C      -9.043573      3.581349      5.652351
  N      -8.259607      3.098334      4.699193
  C      -8.863061      2.554962      3.607724
  N     -10.156103      2.448077      3.377624
  C     -10.987712      2.942033      4.347845
  C     -12.390732      2.865318      4.165262
  C     -13.246039      3.353899      5.132574
  C     -12.738493      3.936433      6.311696
  C     -11.374630      4.026970      6.514090
  C     -10.470434      3.532305      5.538444
  H      -3.726306      1.178631      2.816218
  H      -4.910559      1.705040      4.029667
  H      -4.374821     -0.441829      5.350773
  H      -3.614286     -1.042514      3.866500
  H      -5.998681     -1.707297      3.892057
  H      -6.504301     -0.035324      4.225968
  H      -6.781208      2.219958      0.394430
  H      -5.413368     -1.318027     -2.219589
  H      -4.573413     -3.626654     -1.752350
  H      -4.336807     -4.422188      0.590587
  H      -4.938194     -2.938722      2.474164
  H      -4.434683      6.119302      6.351420
  H      -2.952466      6.750964      7.090139
  H      -2.410340      7.963009      4.949914
  H      -3.915922      8.479626      5.731625
  H      -4.022356      8.204902      3.173566
  H      -3.795569      6.469086      3.409926
  H      -8.045065      7.978817      6.176288
  H      -9.774828      5.745006      2.539373
  H      -8.805416      4.752073      0.458107
  H      -6.372424      4.950781      0.007400
  H      -4.882279      6.095828      1.621645
  H      -6.225106      2.612879      7.766107
  H      -6.451281      2.442477      6.010032
  H      -6.554461      5.081691      7.539375
  H      -6.668122      4.902526      5.780936
  H      -8.617721      3.565913      7.739474
  H      -8.870583      5.156871      7.057008
  H      -8.176795      2.158630      2.850269
  H     -12.762044      2.411299      3.246899
  H     -14.326334      3.292346      4.988528
  H     -13.427755      4.318505      7.063947
  H     -10.994320      4.482643      7.426957
  N      -4.462591      4.097262      3.720284
  H      -4.732199      3.567966      2.888788
97
Coordinates from ORCA-job orca E -6203.561945458457
  N      -2.901950      1.740443      4.674582
  Mo     -3.485597      3.564857      5.102042
  N      -4.585594      3.284102      6.638387
  C      -3.652549      3.219018      7.782224
  C      -2.306098      2.517463      7.466369
  N      -1.529588      3.079400      6.298268
  C      -0.707077      2.024967      5.625204
  C      -1.516714      1.366209      4.482287
  C      -0.775273      4.312057      6.656223
  C      -1.215405      5.366863      5.650511
  N      -2.671621      5.274855      5.563200
  H      -1.149710      1.692782      3.493448
  H      -1.404261      0.270336      4.514986
  H       0.198508      2.499802      5.221138
  H      -0.389339      1.282913      6.374808
  H      -0.900434      6.380028      5.951341
  H      -0.750911      5.168072      4.669513
  H      -1.056958      4.611909      7.675217
  H       0.307705      4.126027      6.640050
  H      -4.100112      2.624580      8.586281
  H      -3.468809      4.225786      8.183736
  H      -2.501938      1.466422      7.240705
  H      -1.689413      2.573653      8.378134
  C      -3.936834      1.065823      3.905596
  C      -4.273947     -0.387264      4.276456
  C      -5.674260     -0.756295      3.738247
  C      -5.828408     -0.435244      2.274995
  N      -6.313282      0.762867      1.989738
  C      -6.417088      1.110281      0.668493
  N      -6.085683      0.387943     -0.385131
  C      -5.591284     -0.850699     -0.116174
  C      -5.220538     -1.682149     -1.199110
  C      -4.711998     -2.931983     -0.955575
  C      -4.552086     -3.402868      0.375971
  C      -4.906927     -2.616793      1.451989
  C      -5.435760     -1.325948      1.235596
  C      -3.438789      6.395444      6.081863
  C      -3.560211      7.613261      5.151515
  C      -4.364890      7.315389      3.885393
  C      -5.832464      7.099095      4.157234
  N      -6.308851      7.564189      5.299035
  C      -7.635987      7.379259      5.555781
  N      -8.526851      6.769735      4.817507
  C      -8.065098      6.274684      3.636363
  C      -8.967899      5.588724      2.804265
  C      -8.524358      5.060963      1.608792
  C      -7.162277      5.215222      1.200075
  C      -6.269969      5.886040      1.991632
  C      -6.690964      6.422651      3.233727
  C      -6.010880      3.059034      6.784933
  C      -6.776546      4.390412      6.667792
  C      -8.311689      4.278757      6.709378
  C      -8.974850      3.693591      5.468528
  N      -8.224617      3.125643      4.530891
  C      -8.846888      2.612522      3.426008
  N     -10.132379      2.609454      3.159758
  C     -10.933291      3.190367      4.102672
  C     -12.327532      3.227271      3.879899
  C     -13.152981      3.804476      4.820492
  C     -12.615995      4.366656      6.015217
  C     -11.260520      4.344861      6.252952
  C     -10.389699      3.759194      5.308479
  H      -3.704285      1.136326      2.830482
  H      -4.870129      1.639559      4.054449
  H      -4.273570     -0.501525      5.371724
  H      -3.517898     -1.078543      3.870846
  H      -5.872261     -1.817740      3.933358
  H      -6.423872     -0.170246      4.274322
  H      -6.819920      2.108270      0.477540
  H      -5.354999     -1.299315     -2.220981
  H      -4.430515     -3.572405     -1.791127
  H      -4.150613     -4.395589      0.545177
  H      -4.783562     -2.995209      2.476522
  H      -4.444189      6.044098      6.325072
  H      -2.962260      6.703040      7.027623
  H      -2.562665      7.971654      4.873966
  H      -4.044675      8.417162      5.719711
  H      -4.265225      8.147315      3.168761
  H      -3.959024      6.432092      3.381035
  H      -7.988624      7.783551      6.505609
  H     -10.004330      5.483981      3.141965
  H      -9.216498      4.519711      0.971943
  H      -6.832379      4.803884      0.247644
  H      -5.237866      5.996578      1.671231
  H      -6.203544      2.563326      7.750318
  H      -6.353347      2.377912      5.983905
  H      -6.447690      5.057456      7.476833
  H      -6.477494      4.855445      5.712587
  H      -8.628523      3.686247      7.591838
  H      -8.736271      5.290190      6.867488
  H      -8.186120      2.146837      2.695683
  H     -12.715208      2.790017      2.956887
  H     -14.229250      3.833251      4.650265
  H     -13.286822      4.822168      6.750038
  H     -10.861102      4.782146      7.171213
  N      -4.508626      4.039446      3.729877
  H      -4.824570      3.616132      2.830982
97
Coordinates from ORCA-job orca E -6203.568269300078
  N      -2.906742      1.744397      4.673082
  Mo     -3.493624      3.572454      5.097082
  N      -4.600893      3.292212      6.631061
  C      -3.678056      3.221864      7.784193
  C      -2.334919      2.513112      7.482216
  N      -1.548165      3.076340      6.324560
  C      -0.719717      2.026657      5.656514
  C      -1.521252      1.354811      4.515538
  C      -0.794191      4.306485      6.690795
  C      -1.204105      5.354488      5.671490
  N      -2.659194      5.275216      5.557275
  H      -1.130978      1.657208      3.527706
  H      -1.423631      0.258128      4.573015
  H       0.180746      2.508937      5.250891
  H      -0.393848      1.290374      6.408539
  H      -0.888844      6.368154      5.970126
  H      -0.724606      5.144212      4.700144
  H      -1.098116      4.615109      7.700719
  H       0.287695      4.111511      6.703708
  H      -4.140201      2.633015      8.585307
  H      -3.491539      4.229632      8.184000
  H      -2.533727      1.463576      7.249653
  H      -1.724644      2.562058      8.398856
  C      -3.926669      1.047236      3.907700
  C      -4.239587     -0.409825      4.278541
  C      -5.643949     -0.786943      3.755760
  C      -5.823755     -0.444032      2.299783
  N      -6.325975      0.754217      2.040593
  C      -6.450530      1.123757      0.728605
  N      -6.127586      0.421074     -0.340863
  C      -5.618608     -0.819475     -0.099921
  C      -5.258545     -1.632585     -1.201016
  C      -4.732678     -2.882184     -0.984819
  C      -4.543352     -3.370920      0.335074
  C      -4.888749     -2.603488      1.428057
  C      -5.436129     -1.314101      1.240050
  C      -3.428062      6.402879      6.065852
  C      -3.518131      7.614335      5.125374
  C      -4.310886      7.320054      3.850929
  C      -5.785145      7.117570      4.099644
  N      -6.274095      7.580333      5.237387
  C      -7.606898      7.408585      5.471642
  N      -8.493563      6.814627      4.712420
  C      -8.018058      6.320658      3.535547
  C      -8.914540      5.650220      2.681736
  C      -8.457542      5.119756      1.492356
  C      -7.087850      5.255695      1.110525
  C      -6.201310      5.915537      1.921632
  C      -6.636074      6.453333      3.158900
  C      -6.028024      3.070605      6.780853
  C      -6.802948      4.393480      6.668659
  C      -8.335218      4.262745      6.730935
  C      -9.009626      3.671460      5.501483
  N      -8.263846      3.123557      4.548534
  C      -8.894911      2.605867      3.451939
  N     -10.184849      2.583808      3.206813
  C     -10.980724      3.146307      4.165681
  C     -12.378719      3.168522      3.962213
  C     -13.199878      3.729626      4.916621
  C     -12.655062      4.288269      6.107348
  C     -11.296118      4.280418      6.326942
  C     -10.429191      3.713766      5.366191
  H      -3.691474      1.115312      2.832483
  H      -4.873812      1.609297      4.055197
  H      -4.221675     -0.534495      5.372460
  H      -3.482808     -1.090442      3.856005
  H      -5.827378     -1.853649      3.938348
  H      -6.393032     -0.216496      4.312037
  H      -6.863911      2.123528      0.561020
  H      -5.415058     -1.236552     -2.213062
  H      -4.459310     -3.508494     -1.834201
  H      -4.127602     -4.362951      0.482292
  H      -4.744252     -2.995331      2.443157
  H      -4.441762      6.062437      6.291927
  H      -2.969130      6.710545      7.020379
  H      -2.509988      7.953522      4.859799
  H      -3.997199      8.431453      5.680747
  H      -4.193519      8.149629      3.133734
  H      -3.906978      6.431112      3.353776
  H      -7.969189      7.811500      6.419105
  H      -9.958396      5.559282      2.997528
  H      -9.146438      4.589995      0.840179
  H      -6.746868      4.840771      0.162665
  H      -5.161435      6.016007      1.620527
  H      -6.211533      2.578008      7.749695
  H      -6.373760      2.383879      5.986964
  H      -6.475786      5.064907      7.475590
  H      -6.521577      4.862232      5.711156
  H      -8.632718      3.663922      7.615474
  H      -8.770579      5.267990      6.897470
  H      -8.235586      2.151645      2.710874
  H     -12.773118      2.733938      3.041351
  H     -14.278208      3.748434      4.759619
  H     -13.322475      4.730197      6.852981
  H     -10.889539      4.716561      7.242087
  N      -4.535813      4.032858      3.741364
  H      -4.813800      3.659092      2.811819
97
Coordinates from ORCA-job orca E -6203.574222732664
  N      -2.914241      1.757998      4.662284
  Mo     -3.506461      3.586048      5.086749
  N      -4.611385      3.303247      6.626567
  C      -3.699976      3.226636      7.790719
  C      -2.358871      2.513626      7.498691
  N      -1.566548      3.079351      6.346669
  C      -0.734427      2.032321      5.681999
  C      -1.527920      1.355739      4.537012
  C      -0.812623      4.307338      6.720098
  C      -1.198504      5.352368      5.693602
  N      -2.653289      5.280622      5.555623
  H      -1.114805      1.642003      3.553744
  H      -1.444675      0.258534      4.609887
  H       0.165758      2.517792      5.280037
  H      -0.408293      1.296454      6.434800
  H      -0.885452      6.366146      5.994090
  H      -0.705739      5.137314      4.729928
  H      -1.133627      4.621758      7.723022
  H       0.268304      4.105890      6.755069
  H      -4.174345      2.641420      8.588363
  H      -3.511753      4.234998      8.189840
  H      -2.559886      1.465293      7.259867
  H      -1.751775      2.555934      8.417813
  C      -3.918391      1.034108      3.901743
  C      -4.201591     -0.427858      4.270672
  C      -5.609304     -0.814422      3.762875
  C      -5.813399     -0.455280      2.313068
  N      -6.328763      0.743156      2.076036
  C      -6.475859      1.128860      0.772302
  N      -6.167146      0.439644     -0.310069
  C      -5.648116     -0.803016     -0.092916
  C      -5.305254     -1.604266     -1.208736
  C      -4.767758     -2.854324     -1.015965
  C      -4.548359     -3.355303      0.293187
  C      -4.877483     -2.599991      1.400092
  C      -5.437228     -1.311059      1.236494
  C      -3.424301      6.413247      6.059093
  C      -3.489382      7.621807      5.113818
  C      -4.268822      7.329491      3.830630
  C      -5.747912      7.131645      4.058640
  N      -6.250237      7.592818      5.191630
  C      -7.585938      7.425560      5.407796
  N      -8.464562      6.834005      4.634830
  C      -7.974579      6.339221      3.463692
  C      -8.860572      5.669177      2.596721
  C      -8.390202      5.134823      1.414358
  C      -7.016744      5.266336      1.051635
  C      -6.139779      5.928707      1.874191
  C      -6.588263      6.468729      3.106285
  C      -6.040822      3.084666      6.775904
  C      -6.822161      4.400530      6.668536
  C      -8.351541      4.255649      6.746396
  C      -9.034481      3.658260      5.526727
  N      -8.292681      3.121909      4.564137
  C      -8.930099      2.599699      3.474724
  N     -10.222834      2.565668      3.244069
  C     -11.013943      3.117441      4.213304
  C     -12.414214      3.131220      4.022820
  C     -13.231736      3.682774      4.985927
  C     -12.681278      4.239214      6.173320
  C     -11.320333      4.239923      6.380536
  C     -10.456736      3.684799      5.409192
  H      -3.682791      1.102894      2.826321
  H      -4.881018      1.580645      4.051345
  H      -4.166595     -0.564625      5.362661
  H      -3.442349     -1.095067      3.831266
  H      -5.780555     -1.884946      3.936790
  H      -6.357202     -0.256576      4.336184
  H      -6.896754      2.130404      0.624589
  H      -5.484510     -1.199294     -2.211757
  H      -4.507732     -3.471470     -1.876663
  H      -4.123211     -4.347334      0.421768
  H      -4.711173     -3.000807      2.406599
  H      -4.444690      6.081883      6.269744
  H      -2.980348      6.718190      7.021533
  H      -2.473375      7.949406      4.862026
  H      -3.967849      8.446476      5.659624
  H      -4.139415      8.158123      3.114144
  H      -3.861716      6.437914      3.339890
  H      -7.958463      7.828791      6.351708
  H      -9.908634      5.582055      2.896427
  H      -9.072602      4.604832      0.753773
  H      -6.664584      4.848155      0.108563
  H      -5.095434      6.029378      1.586461
  H      -6.218110      2.594131      7.746914
  H      -6.389368      2.394905      5.986981
  H      -6.496821      5.074301      7.474776
  H      -6.553734      4.872970      5.710266
  H      -8.635555      3.652276      7.632154
  H      -8.794249      5.256775      6.918016
  H      -8.272101      2.151401      2.727004
  H     -12.813389      2.698053      3.103760
  H     -14.311079      3.695903      4.837697
  H     -13.345678      4.673015      6.925802
  H     -10.908598      4.676007      7.292973
  N      -4.574889      4.034621      3.755214
  H      -4.817726      3.724547      2.795996
97
Coordinates from ORCA-job orca E -6203.577194817009
  N      -2.932439      1.777692      4.637780
  Mo     -3.522486      3.587300      5.094915
  N      -4.605897      3.291957      6.637303
  C      -3.699092      3.203643      7.798642
  C      -2.356845      2.497129      7.492137
  N      -1.575165      3.074833      6.340457
  C      -0.748828      2.030685      5.667727
  C      -1.541240      1.387929      4.500612
  C      -0.822308      4.304630      6.717483
  C      -1.219472      5.363400      5.701990
  N      -2.675476      5.289611      5.571885
  H      -1.129988      1.710552      3.528034
  H      -1.449919      0.289994      4.537350
  H       0.163938      2.507064      5.286168
  H      -0.445150      1.274898      6.409551
  H      -0.908307      6.374792      6.009669
  H      -0.729889      5.160841      4.733718
  H      -1.133862      4.610202      7.726087
  H       0.260315      4.108231      6.738507
  H      -4.172749      2.607957      8.592046
  H      -3.512141      4.211442      8.204518
  H      -2.557341      1.449812      7.244959
  H      -1.742293      2.532251      8.406747
  C      -3.948699      1.041437      3.881926
  C      -4.205183     -0.424376      4.239080
  C      -5.609263     -0.823542      3.727726
  C      -5.812295     -0.477714      2.273548
  N      -6.331805      0.717973      2.020105
  C      -6.473959      1.085631      0.713315
  N      -6.157588      0.384826     -0.357681
  C      -5.636865     -0.855780     -0.124763
  C      -5.286590     -1.670160     -1.228385
  C      -4.749601     -2.919541     -1.019200
  C      -4.538184     -3.406167      0.294914
  C      -4.872732     -2.636443      1.390035
  C      -5.431054     -1.347695      1.209263
  C      -3.445259      6.424216      6.082998
  C      -3.509347      7.643595      5.150094
  C      -4.277101      7.367031      3.856188
  C      -5.759497      7.164749      4.064037
  N      -6.282039      7.632147      5.187666
  C      -7.617581      7.460917      5.387472
  N      -8.478553      6.850662      4.607329
  C      -7.968441      6.348539      3.445435
  C      -8.834812      5.657298      2.571921
  C      -8.346135      5.119586      1.399363
  C      -6.975990      5.270882      1.049295
  C      -6.116820      5.953689      1.877264
  C      -6.582319      6.492842      3.103928
  C      -6.038871      3.088426      6.780059
  C      -6.812174      4.407357      6.684678
  C      -8.336522      4.263443      6.777608
  C      -9.021103      3.661963      5.563970
  N      -8.276002      3.106445      4.615398
  C      -8.909679      2.576984      3.528818
  N     -10.201977      2.552775      3.288886
  C     -10.995569      3.122804      4.245788
  C     -12.395632      3.144311      4.047051
  C     -13.216283      3.711432      4.998526
  C     -12.671072      4.278197      6.181144
  C     -11.310225      4.273771      6.396401
  C     -10.442668      3.700392      5.437317
  H      -3.730142      1.126415      2.803288
  H      -4.901590      1.571904      4.053285
  H      -4.170788     -0.568758      5.329688
  H      -3.436985     -1.078161      3.798088
  H      -5.777565     -1.893752      3.906654
  H      -6.363652     -0.265640      4.296459
  H      -6.895851      2.085153      0.551222
  H      -5.460290     -1.276897     -2.234451
  H      -4.484147     -3.546864     -1.871206
  H      -4.114455     -4.398463      0.437128
  H      -4.712667     -3.024373      2.399836
  H      -4.468388      6.094233      6.294033
  H      -3.001055      6.723548      7.047878
  H      -2.490784      7.977137      4.909923
  H      -3.994508      8.460255      5.702016
  H      -4.140846      8.203502      3.150167
  H      -3.861444      6.479745      3.362148
  H      -8.007963      7.876192      6.320627
  H      -9.883577      5.558327      2.860136
  H      -9.013631      4.572129      0.736127
  H      -6.609075      4.852696      0.111243
  H      -5.072049      6.071549      1.596571
  H      -6.220429      2.591452      7.747913
  H      -6.394762      2.413489      5.984898
  H      -6.475405      5.078811      7.489861
  H      -6.552366      4.880945      5.724581
  H      -8.615142      3.659193      7.663989
  H      -8.774824      5.263093      6.949490
  H      -8.250030      2.114816      2.789869
  H     -12.791468      2.701955      3.130664
  H     -14.295134      3.728061      4.843935
  H     -13.336740      4.724544      6.923519
  H     -10.902212      4.719156      7.305695
  N      -4.641931      4.034301      3.811547
  H      -4.911616      3.774899      2.851098
97
Coordinates from ORCA-job orca E -6203.578800152514
  N      -2.937540      1.775751      4.631532
  Mo     -3.527733      3.588595      5.097752
  N      -4.614287      3.285566      6.634252
  C      -3.710998      3.186522      7.797188
  C      -2.372300      2.477065      7.491055
  N      -1.588934      3.065946      6.349703
  C      -0.755653      2.035074      5.670221
  C      -1.546458      1.380763      4.509276
  C      -0.839540      4.294242      6.738072
  C      -1.219791      5.351981      5.716772
  N      -2.673491      5.290913      5.569106
  H      -1.127345      1.688533      3.534384
  H      -1.459538      0.282550      4.562230
  H       0.144271      2.527823      5.281366
  H      -0.431077      1.284847      6.407755
  H      -0.905915      6.362117      6.025112
  H      -0.721584      5.143130      4.754519
  H      -1.165707      4.600476      7.741459
  H       0.241529      4.093832      6.778558
  H      -4.194138      2.589382      8.584659
  H      -3.521209      4.192062      8.209458
  H      -2.574374      1.432778      7.232191
  H      -1.758939      2.501316      8.407146
  C      -3.950500      1.039290      3.875828
  C      -4.195892     -0.429054      4.230460
  C      -5.600537     -0.843381      3.730983
  C      -5.823390     -0.498307      2.279928
  N      -6.372144      0.686502      2.034652
  C      -6.528511      1.057379      0.731545
  N      -6.202059      0.368928     -0.344918
  C      -5.652689     -0.861595     -0.121224
  C      -5.290999     -1.663346     -1.231541
  C      -4.723145     -2.901275     -1.031375
  C      -4.491338     -3.388184      0.279194
  C      -4.837537     -2.630824      1.380306
  C      -5.428172     -1.354582      1.208887
  C      -3.443633      6.429056      6.074555
  C      -3.496171      7.640430      5.132399
  C      -4.270696      7.356583      3.843617
  C      -5.755459      7.166644      4.051103
  N      -6.280207      7.645540      5.169525
  C      -7.618622      7.483771      5.364519
  N      -8.479528      6.875458      4.581497
  C      -7.967387      6.363170      3.423734
  C      -8.833427      5.674636      2.546413
  C      -8.343313      5.131065      1.377361
  C      -6.972578      5.273022      1.034065
  C      -6.112578      5.952029      1.866799
  C      -6.579450      6.497565      3.089441
  C      -6.049663      3.093024      6.776102
  C      -6.811262      4.417182      6.693138
  C      -8.334143      4.280878      6.791660
  C      -9.016851      3.683572      5.577655
  N      -8.267629      3.136597      4.628815
  C      -8.897873      2.604105      3.542070
  N     -10.190188      2.570591      3.303635
  C     -10.988540      3.132880      4.261231
  C     -12.389927      3.141054      4.065533
  C     -13.215469      3.697183      5.019425
  C     -12.674010      4.265134      6.202020
  C     -11.311854      4.273565      6.414686
  C     -10.439490      3.711748      5.452913
  H      -3.732707      1.126566      2.796607
  H      -4.907260      1.566916      4.050461
  H      -4.149075     -0.576564      5.320144
  H      -3.427382     -1.075934      3.779624
  H      -5.749035     -1.917105      3.907522
  H      -6.358798     -0.298884      4.309473
  H      -6.971968      2.048848      0.577563
  H      -5.480407     -1.270318     -2.234390
  H      -4.448445     -3.519114     -1.888300
  H      -4.042580     -4.371120      0.413642
  H      -4.661777     -3.018832      2.386953
  H      -4.469899      6.103741      6.282221
  H      -3.006113      6.732496      7.041870
  H      -2.473684      7.960276      4.886200
  H      -3.971322      8.469278      5.676308
  H      -4.129522      8.185528      3.129250
  H      -3.861095      6.461759      3.355672
  H      -8.012391      7.910384      6.292273
  H      -9.883945      5.583342      2.828207
  H      -9.011232      4.586596      0.710956
  H      -6.605021      4.848325      0.099199
  H      -5.064716      6.062425      1.591875
  H      -6.235028      2.588661      7.739566
  H      -6.410595      2.427955      5.976575
  H      -6.469280      5.081778      7.501733
  H      -6.552594      4.894237      5.735487
  H      -8.611896      3.676037      7.676735
  H      -8.769170      5.279725      6.967545
  H      -8.234051      2.146045      2.804050
  H     -12.783756      2.696709      3.149417
  H     -14.295560      3.702957      4.866863
  H     -13.343482      4.701485      6.945996
  H     -10.906286      4.718717      7.324910
  N      -4.650998      4.033973      3.822265
  H      -4.906953      3.818146      2.849844
97
Coordinates from ORCA-job orca E -6203.581472686521
  N      -2.949094      1.776199      4.623590
  Mo     -3.542954      3.580518      5.115176
  N      -4.612795      3.269171      6.657829
  C      -3.711365      3.160187      7.818895
  C      -2.378081      2.450886      7.499495
  N      -1.604961      3.055380      6.362304
  C      -0.766486      2.039831      5.669458
  C      -1.556822      1.383510      4.508456
  C      -0.864212      4.286426      6.758784
  C      -1.235776      5.344024      5.734060
  N      -2.687745      5.288330      5.574706
  H      -1.132686      1.690536      3.535180
  H      -1.469219      0.285383      4.563668
  H       0.124350      2.546198      5.278194
  H      -0.426893      1.288056      6.398276
  H      -0.922625      6.354105      6.042772
  H      -0.730413      5.132312      4.775894
  H      -1.202498      4.592475      7.758219
  H       0.216762      4.088207      6.813201
  H      -4.198577      2.558782      8.601792
  H      -3.517517      4.163732      8.236953
  H      -2.583004      1.409670      7.227819
  H      -1.756355      2.462545      8.410645
  C      -3.961867      1.030326      3.874113
  C      -4.178786     -0.443642      4.220239
  C      -5.580210     -0.878307      3.727644
  C      -5.819018     -0.525717      2.280611
  N      -6.386790      0.653393      2.045631
  C      -6.550770      1.031943      0.746361
  N      -6.219142      0.355740     -0.335654
  C      -5.653677     -0.870609     -0.123070
  C      -5.287838     -1.660894     -1.240277
  C      -4.701424     -2.893123     -1.051128
  C      -4.454167     -3.384759      0.254325
  C      -4.804962     -2.638670      1.361759
  C      -5.415226     -1.369027      1.201720
  C      -3.459425      6.433075      6.062227
  C      -3.496717      7.637593      5.110604
  C      -4.268795      7.355869      3.819196
  C      -5.756332      7.176764      4.020045
  N      -6.281959      7.654413      5.139128
  C      -7.620977      7.496901      5.330630
  N      -8.481202      6.890366      4.543814
  C      -7.968438      6.381075      3.384378
  C      -8.832617      5.694988      2.502335
  C      -8.342585      5.156322      1.331160
  C      -6.974404      5.302055      0.988899
  C      -6.115293      5.978765      1.826370
  C      -6.581221      6.516473      3.052694
  C      -6.051135      3.093071      6.801677
  C      -6.805105      4.421126      6.718479
  C      -8.326862      4.288704      6.820190
  C      -9.009223      3.688759      5.608840
  N      -8.257682      3.139189      4.664088
  C      -8.885347      2.603524      3.578186
  N     -10.177072      2.571079      3.336950
  C     -10.977311      3.138645      4.289602
  C     -12.377835      3.151761      4.088482
  C     -13.205747      3.713874      5.036491
  C     -12.667847      4.282441      6.218920
  C     -11.306619      4.286744      6.436886
  C     -10.431639      3.719619      5.480401
  H      -3.757480      1.127265      2.792754
  H      -4.920461      1.544310      4.067298
  H      -4.120900     -0.600310      5.308375
  H      -3.404105     -1.074232      3.756697
  H      -5.708645     -1.956012      3.896437
  H      -6.343996     -0.351429      4.316607
  H      -7.003011      2.021260      0.600487
  H      -5.489131     -1.264297     -2.238306
  H      -4.423230     -3.502372     -1.913136
  H      -3.990344     -4.362927      0.380154
  H      -4.617852     -3.030610      2.363834
  H      -4.490266      6.114335      6.261277
  H      -3.033264      6.743150      7.032928
  H      -2.468984      7.945316      4.867187
  H      -3.966776      8.475401      5.645917
  H      -4.118774      8.183606      3.104845
  H      -3.862728      6.457734      3.332540
  H      -8.015538      7.923790      6.258287
  H      -9.883147      5.602452      2.781223
  H      -9.010249      4.614048      0.661894
  H      -6.607003      4.881577      0.051725
  H      -5.067467      6.094608      1.551629
  H      -6.238802      2.589544      7.765779
  H      -6.419116      2.431409      6.003162
  H      -6.460707      5.087056      7.526362
  H      -6.549228      4.895724      5.758919
  H      -8.604841      3.686024      7.706163
  H      -8.759677      5.288007      6.993726
  H      -8.218682      2.141232      2.844839
  H     -12.769388      2.706425      3.172261
  H     -14.284802      3.723656      4.878947
  H     -13.339200      4.722923      6.957767
  H     -10.903031      4.733204      7.346953
  N      -4.693419      4.017902      3.866008
  H      -4.959156      3.878247      2.884861
97
Coordinates from ORCA-job orca E -6203.584262342976
  N      -2.975236      1.784687      4.610665
  Mo     -3.569504      3.578941      5.136760
  N      -4.617790      3.254825      6.689453
  C      -3.715773      3.127330      7.844683
  C      -2.392466      2.416474      7.502859
  N      -1.633839      3.043952      6.372772
  C      -0.789657      2.050675      5.659104
  C      -1.582989      1.390364      4.502441
  C      -0.901157      4.274695      6.784045
  C      -1.258977      5.335345      5.758093
  N      -2.709009      5.290197      5.583940
  H      -1.154916      1.691367      3.528739
  H      -1.497604      0.292330      4.563586
  H       0.085649      2.577401      5.261085
  H      -0.425198      1.298777      6.375127
  H      -0.943692      6.343374      6.071021
  H      -0.744923      5.121780      4.804704
  H      -1.255183      4.577774      7.778846
  H       0.178966      4.076654      6.856587
  H      -4.205850      2.519739      8.621296
  H      -3.512652      4.125052      8.274107
  H      -2.605003      1.382039      7.210776
  H      -1.758068      2.405675      8.405843
  C      -3.988833      1.033813      3.866399
  C      -4.174608     -0.446765      4.199733
  C      -5.570722     -0.905887      3.713702
  C      -5.823842     -0.551727      2.269440
  N      -6.419981      0.615228      2.041217
  C      -6.592156      0.996709      0.744714
  N      -6.248035      0.333007     -0.341152
  C      -5.656190     -0.882713     -0.136076
  C      -5.277236     -1.660574     -1.258339
  C      -4.662443     -2.880768     -1.076434
  C      -4.399208     -3.371785      0.225939
  C      -4.763277     -2.637808      1.337856
  C      -5.402919     -1.381022      1.185283
  C      -3.477977      6.445027      6.051730
  C      -3.488648      7.639492      5.087484
  C      -4.252547      7.354311      3.792452
  C      -5.742919      7.185962      3.980972
  N      -6.276682      7.671372      5.093246
  C      -7.617361      7.519469      5.273880
  N      -8.471399      6.908696      4.482470
  C      -7.950081      6.391489      3.329519
  C      -8.807053      5.701395      2.442197
  C      -8.308336      5.156448      1.277388
  C      -6.938536      5.299094      0.946110
  C      -6.085627      5.979846      1.788948
  C      -6.561117      6.524236      3.009009
  C      -6.058736      3.099608      6.838551
  C      -6.800732      4.432805      6.755616
  C      -8.321798      4.306564      6.860801
  C      -9.003385      3.705019      5.651384
  N      -8.248691      3.158095      4.708022
  C      -8.873778      2.616579      3.623896
  N     -10.165869      2.577111      3.383766
  C     -10.969329      3.143852      4.334586
  C     -12.370473      3.151181      4.133387
  C     -13.201642      3.713029      5.078970
  C     -12.666642      4.286436      6.259351
  C     -11.304992      4.295992      6.477851
  C     -10.426667      3.729820      5.523355
  H      -3.800504      1.144892      2.783238
  H      -4.949175      1.532875      4.081148
  H      -4.104333     -0.613989      5.285700
  H      -3.392602     -1.058062      3.722600
  H      -5.675135     -1.987274      3.877141
  H      -6.342202     -0.397995      4.310797
  H      -7.064193      1.977177      0.604232
  H      -5.491041     -1.264520     -2.253406
  H      -4.373747     -3.480668     -1.942099
  H      -3.912754     -4.340249      0.345998
  H      -4.564194     -3.029690      2.337093
  H      -4.514890      6.138108      6.239337
  H      -3.065224      6.761252      7.026770
  H      -2.453709      7.928771      4.849990
  H      -3.951089      8.491329      5.607462
  H      -4.091099      8.176133      3.073469
  H      -3.847529      6.450404      3.314582
  H      -8.019187      7.955695      6.194577
  H      -9.859641      5.610842      2.711494
  H      -8.971166      4.611093      0.604896
  H      -6.564345      4.873081      0.013753
  H      -5.035587      6.097027      1.521332
  H      -6.248997      2.598045      7.803430
  H      -6.437316      2.442220      6.042482
  H      -6.451815      5.098879      7.561707
  H      -6.545963      4.902873      5.793929
  H      -8.600363      3.706378      7.747633
  H      -8.752035      5.306255      7.033080
  H      -8.203788      2.153580      2.893387
  H     -12.760300      2.701845      3.218431
  H     -14.280987      3.718614      4.920778
  H     -13.340629      4.726204      6.995727
  H     -10.903057      4.746300      7.386664
  N      -4.744473      4.015314      3.914985
  H      -5.017231      3.969509      2.928623
97
Coordinates from ORCA-job orca E -6203.586848442308
  N      -2.997573      1.791909      4.604759
  Mo     -3.591226      3.576317      5.163882
  N      -4.619654      3.242738      6.727979
  C      -3.715470      3.098764      7.877123
  C      -2.402105      2.385431      7.513194
  N      -1.658093      3.033086      6.387590
  C      -0.808533      2.060966      5.653727
  C      -1.606276      1.392509      4.504662
  C      -0.933000      4.264396      6.810504
  C      -1.276737      5.326737      5.781656
  N      -2.724862      5.290813      5.593712
  H      -1.173818      1.682386      3.529144
  H      -1.525496      0.294506      4.576046
  H       0.049456      2.608123      5.246165
  H      -0.416847      1.311823      6.358100
  H      -0.959174      6.333015      6.097804
  H      -0.754218      5.110328      4.833293
  H      -1.302812      4.566751      7.799768
  H       0.146004      4.066094      6.901225
  H      -4.207184      2.486361      8.649492
  H      -3.502513      4.090999      8.316040
  H      -2.623160      1.357436      7.203444
  H      -1.754984      2.353986      8.407054
  C      -4.011874      1.038115      3.864066
  C      -4.169839     -0.448668      4.183889
  C      -5.561077     -0.928948      3.703909
  C      -5.828599     -0.569183      2.263631
  N      -6.449242      0.587372      2.045595
  C      -6.631511      0.974524      0.753011
  N      -6.278898      0.324743     -0.338418
  C      -5.663705     -0.881657     -0.144240
  C      -5.275896     -1.645633     -1.273351
  C      -4.636436     -2.855348     -1.102027
  C      -4.356664     -3.348771      0.195679
  C      -4.729675     -2.628449      1.313773
  C      -5.394916     -1.383043      1.172140
  C      -3.491475      6.456314      6.035934
  C      -3.479364      7.636902      5.055031
  C      -4.237979      7.345134      3.758130
  C      -5.730573      7.185945      3.938104
  N      -6.269459      7.675675      5.046292
  C      -7.611179      7.526886      5.219681
  N      -8.461112      6.913154      4.425147
  C      -7.934582      6.393351      3.275248
  C      -8.786508      5.701474      2.383531
  C      -8.282815      5.156211      1.221076
  C      -6.913006      5.299612      0.896100
  C      -6.064059      5.981836      1.743543
  C      -6.545077      6.526228      2.961499
  C      -6.062748      3.105669      6.884285
  C      -6.797599      4.441860      6.792176
  C      -8.318454      4.318984      6.896435
  C      -8.997876      3.713453      5.688905
  N      -8.240079      3.169145      4.747116
  C      -8.862147      2.622967      3.664029
  N     -10.153673      2.579041      3.423088
  C     -10.960111      3.145392      4.371573
  C     -12.360919      3.150027      4.167982
  C     -13.195464      3.711937      5.110578
  C     -12.664363      4.287088      6.290737
  C     -11.303145      4.298836      6.511931
  C     -10.421408      3.733488      5.559889
  H      -3.838858      1.162944      2.779631
  H      -4.973621      1.523412      4.099432
  H      -4.087424     -0.626698      5.267438
  H      -3.381941     -1.041624      3.693019
  H      -5.643876     -2.013529      3.859843
  H      -6.338183     -0.439760      4.310225
  H      -7.120537      1.947662      0.620606
  H      -5.502630     -1.247760     -2.264178
  H      -4.340670     -3.444746     -1.972649
  H      -3.850403     -4.308673      0.307420
  H      -4.517921     -3.022649      2.308864
  H      -4.533392      6.159970      6.214027
  H      -3.091188      6.783329      7.013025
  H      -2.438407      7.908582      4.820673
  H      -3.933872      8.502801      5.558932
  H      -4.067501      8.160773      3.033893
  H      -3.834517      6.435775      3.288010
  H      -8.016953      7.966829      6.137111
  H      -9.839916      5.609982      2.646947
  H      -8.942541      4.609926      0.545679
  H      -6.535034      4.872793     -0.034471
  H      -5.012978      6.102352      1.479884
  H      -6.253407      2.612767      7.853736
  H      -6.450298      2.445041      6.095339
  H      -6.448283      5.113347      7.594217
  H      -6.542997      4.903923      5.826863
  H      -8.599108      3.723136      7.785139
  H      -8.747862      5.319472      7.064299
  H      -8.188842      2.160572      2.935699
  H     -12.748223      2.699048      3.253064
  H     -14.274331      3.716102      4.949879
  H     -13.341192      4.726361      7.024283
  H     -10.903687      4.750458      7.420853
  N      -4.785140      4.012188      3.964282
  H      -5.068118      4.053086      2.981646
97
Coordinates from ORCA-job orca E -6203.589168614802
  N      -3.021037      1.798164      4.601075
  Mo     -3.612575      3.573166      5.190526
  N      -4.624626      3.232143      6.764902
  C      -3.718212      3.071229      7.907994
  C      -2.414608      2.354868      7.524228
  N      -1.683575      3.020589      6.403156
  C      -0.829201      2.068386      5.651101
  C      -1.631827      1.389171      4.512133
  C      -0.964358      4.251678      6.836398
  C      -1.292537      5.315524      5.803772
  N      -2.738579      5.289126      5.600894
  H      -1.193770      1.662702      3.534001
  H      -1.558938      0.291383      4.597926
  H       0.010304      2.635241      5.232579
  H      -0.409801      1.324493      6.344979
  H      -0.972480      6.319823      6.123421
  H      -0.760978      5.096030      4.861075
  H      -1.348884      4.554538      7.819805
  H       0.113039      4.052043      6.944641
  H      -4.211539      2.455193      8.676750
  H      -3.495344      4.057840      8.355592
  H      -2.644571      1.333619      7.198083
  H      -1.756491      2.303598      8.409398
  C      -4.035673      1.043699      3.861479
  C      -4.168711     -0.448488      4.167513
  C      -5.554273     -0.948191      3.690895
  C      -5.833126     -0.582916      2.254274
  N      -6.477971      0.562362      2.045720
  C      -6.668398      0.955278      0.756646
  N      -6.304821      0.320501     -0.340042
  C      -5.665641     -0.875167     -0.155929
  C      -5.265374     -1.623501     -1.291518
  C      -4.600895     -2.821412     -1.129913
  C      -4.307994     -3.317703      0.163781
  C      -4.693282     -2.612745      1.287717
  C      -5.384348     -1.380041      1.156073
  C      -3.500823      6.466737      6.016090
  C      -3.466801      7.631799      5.017561
  C      -4.222197      7.332510      3.720497
  C      -5.716729      7.184217      3.894092
  N      -6.259341      7.681765      4.997225
  C      -7.601967      7.537091      5.165358
  N      -8.449164      6.919110      4.370465
  C      -7.918923      6.393231      3.224573
  C      -8.767408      5.698027      2.331353
  C      -8.259675      5.147615      1.172879
  C      -6.889362      5.288405      0.853037
  C      -6.042996      5.973905      1.702010
  C      -6.528804      6.523873      2.915867
  C      -6.069529      3.114867      6.929627
  C      -6.795400      4.454469      6.825493
  C      -8.316119      4.336999      6.929719
  C      -8.994536      3.725049      5.725647
  N      -8.234954      3.180179      4.786064
  C      -8.855339      2.625952      3.706127
  N     -10.146954      2.576096      3.466308
  C     -10.955341      3.144446      4.412107
  C     -12.356465      3.144163      4.208462
  C     -13.193134      3.708158      5.148103
  C     -12.663979      4.289508      6.325598
  C     -11.302490      4.305758      6.547112
  C     -10.418590      3.739230      5.597463
  H      -3.875078      1.181492      2.776498
  H      -4.998623      1.516569      4.113652
  H      -4.076465     -0.636589      5.248741
  H      -3.374884     -1.023979      3.665199
  H      -5.616970     -2.035328      3.839110
  H      -6.337065     -0.476928      4.304631
  H      -7.175490      1.919814      0.631763
  H      -5.502424     -1.223434     -2.278734
  H      -4.295308     -3.398875     -2.005295
  H      -3.781663     -4.267960      0.267960
  H      -4.471168     -3.009510      2.279268
  H      -4.547250      6.181643      6.187142
  H      -3.110375      6.805698      6.993470
  H      -2.420513      7.884944      4.784577
  H      -3.911696      8.512069      5.505221
  H      -4.042975      8.140723      2.989867
  H      -3.822053      6.416858      3.258753
  H      -8.010831      7.984048      6.078203
  H      -9.821644      5.607573      2.590266
  H      -8.917358      4.599079      0.496829
  H      -6.508336      4.857038     -0.074410
  H      -4.991002      6.095255      1.441072
  H      -6.260487      2.634052      7.905107
  H      -6.467178      2.449466      6.150035
  H      -6.444170      5.132651      7.621128
  H      -6.540395      4.905658      5.855524
  H      -8.599567      3.748585      7.822205
  H      -8.743330      5.339107      7.090582
  H      -8.180152      2.161149      2.980872
  H     -12.742712      2.688022      3.295566
  H     -14.272144      3.708902      4.986946
  H     -13.342747      4.729720      7.056525
  H     -10.904137      4.761717      7.454384
  N      -4.819534      4.010778      4.007562
  H      -5.111800      4.128943      3.034535
97
Coordinates from ORCA-job orca E -6203.591307904630
  N      -3.045563      1.805313      4.599305
  Mo     -3.634135      3.569884      5.218925
  N      -4.629563      3.223077      6.804202
  C      -3.719858      3.046302      7.940391
  C      -2.425315      2.327938      7.536784
  N      -1.707923      3.009315      6.418111
  C      -0.850386      2.075092      5.648776
  C      -1.659337      1.383929      4.522263
  C      -0.992533      4.240212      6.858422
  C      -1.307266      5.305089      5.822175
  N      -2.751244      5.286711      5.606710
  H      -1.215992      1.637936      3.540880
  H      -1.596357      0.286702      4.624648
  H      -0.029713      2.659796      5.217880
  H      -0.403815      1.337829      6.332776
  H      -0.984880      6.307471      6.145257
  H      -0.767828      5.083459      4.884300
  H      -1.388608      4.544733      7.836680
  H       0.083303      4.039009      6.980644
  H      -4.213015      2.426448      8.706523
  H      -3.487777      4.027461      8.396069
  H      -2.663847      1.312770      7.197005
  H      -1.756220      2.259509      8.412748
  C      -4.060208      1.050594      3.859628
  C      -4.168972     -0.446567      4.151198
  C      -5.548681     -0.964488      3.676920
  C      -5.838288     -0.593577      2.243986
  N      -6.507073      0.539828      2.044889
  C      -6.706413      0.937959      0.759375
  N      -6.331780      0.318491     -0.342388
  C      -5.668444     -0.865603     -0.168256
  C      -5.255553     -1.597945     -1.310043
  C      -4.566987     -2.783840     -1.157997
  C      -4.262009     -3.283128      0.131642
  C      -4.659297     -2.593731      1.261153
  C      -5.375066     -1.373859      1.139334
  C      -3.508524      6.476147      5.995449
  C      -3.454092      7.626358      4.981138
  C      -4.206143      7.320644      3.683839
  C      -5.702205      7.181539      3.851696
  N      -6.248169      7.686012      4.950190
  C      -7.591390      7.543412      5.114075
  N      -8.435688      6.919529      4.319937
  C      -7.902086      6.388559      3.177655
  C      -8.746951      5.688156      2.284275
  C      -8.235540      5.133711      1.129317
  C      -6.865242      5.274372      0.813146
  C      -6.021430      5.964271      1.662607
  C      -6.511821      6.519448      2.872494
  C      -6.075722      3.124839      6.978390
  C      -6.793494      4.467059      6.856192
  C      -8.314251      4.354948      6.959185
  C      -8.991472      3.733825      5.759760
  N      -8.230232      3.186100      4.823577
  C      -8.848989      2.622835      3.747514
  N     -10.140532      2.568323      3.508231
  C     -10.950628      3.140825      4.450173
  C     -12.351715      3.136788      4.245895
  C     -13.190181      3.705114      5.181430
  C     -12.663008      4.293938      6.355484
  C     -11.301549      4.313687      6.577770
  C     -10.415804      3.743503      5.631784
  H      -3.911229      1.201864      2.774645
  H      -5.024214      1.510810      4.127366
  H      -4.068019     -0.644378      5.230108
  H      -3.369159     -1.004696      3.638609
  H      -5.592686     -2.053731      3.817250
  H      -6.336538     -0.510429      4.297638
  H      -7.232560      1.892859      0.641923
  H      -5.502272     -1.195741     -2.293677
  H      -4.251685     -3.349119     -2.037978
  H      -3.716549     -4.223702      0.228437
  H      -4.427549     -2.993068      2.249170
  H      -4.558893      6.201635      6.160375
  H      -3.126476      6.826678      6.972403
  H      -2.403156      7.862325      4.749798
  H      -3.889785      8.519327      5.454075
  H      -4.019154      8.122370      2.947874
  H      -3.808584      6.399731      3.229456
  H      -8.002978      7.996086      6.022933
  H      -9.801553      5.596788      2.540133
  H      -8.890958      4.581879      0.453255
  H      -6.481372      4.839164     -0.111420
  H      -4.969042      6.087758      1.403206
  H      -6.265904      2.661071      7.962256
  H      -6.483455      2.450756      6.211525
  H      -6.440811      5.155044      7.642945
  H      -6.537087      4.903731      5.880200
  H      -8.601185      3.776332      7.856730
  H      -8.739352      5.359238      7.110199
  H      -8.172277      2.154725      3.025391
  H     -12.736777      2.674668      3.335600
  H     -14.269058      3.703334      5.019430
  H     -13.343372      4.736976      7.082949
  H     -10.904425      4.775029      7.482759
  N      -4.854568      4.009596      4.052645
  H      -5.159449      4.195365      3.094395
97
Coordinates from ORCA-job orca E -6203.593280359269
  N      -3.069505      1.810163      4.600235
  Mo     -3.655320      3.565182      5.246772
  N      -4.636650      3.214361      6.842168
  C      -3.723484      3.021343      7.971570
  C      -2.436981      2.302185      7.549891
  N      -1.732414      2.997974      6.433566
  C      -0.871803      2.080924      5.648704
  C      -1.687164      1.373872      4.537983
  C      -1.020278      4.228664      6.879344
  C      -1.321134      5.293179      5.837890
  N      -2.762667      5.282170      5.609103
  H      -1.237998      1.602795      3.552672
  H      -1.635840      0.278021      4.662024
  H      -0.071963      2.683076      5.203150
  H      -0.396569      1.353462      6.323893
  H      -0.996940      6.293983      6.163783
  H      -0.773349      5.068775      4.905498
  H      -1.427512      4.536156      7.851955
  H       0.053681      4.025687      7.015430
  H      -4.216280      2.397084      8.734465
  H      -3.482973      3.996430      8.436266
  H      -2.682944      1.292790      7.197792
  H      -1.758102      2.218521      8.417102
  C      -4.083365      1.056669      3.858170
  C      -4.171476     -0.444754      4.135657
  C      -5.545195     -0.978695      3.661739
  C      -5.843866     -0.601309      2.232544
  N      -6.536097      0.519755      2.043043
  C      -6.742911      0.924184      0.761070
  N      -6.355480      0.321791     -0.345829
  C      -5.668040     -0.849946     -0.181776
  C      -5.240306     -1.564152     -1.329848
  C      -4.527783     -2.737264     -1.187448
  C      -4.213143     -3.240951      0.098174
  C      -4.624505     -2.569207      1.233363
  C      -5.364802     -1.362960      1.121412
  C      -3.514188      6.483519      5.971516
  C      -3.440038      7.618414      4.941730
  C      -4.189669      7.306384      3.644855
  C      -5.687278      7.178018      3.807569
  N      -6.236117      7.692826      4.900015
  C      -7.580057      7.553776      5.060338
  N      -8.422158      6.922977      4.268877
  C      -7.885735      6.383309      3.131599
  C      -8.727853      5.676525      2.240107
  C      -8.213245      5.114421      1.090049
  C      -6.842528      5.251918      0.777330
  C      -6.000377      5.947041      1.625437
  C      -6.494991      6.511882      2.829463
  C      -6.083551      3.135303      7.026812
  C      -6.792049      4.480237      6.885569
  C      -8.312955      4.375211      6.987540
  C      -8.989706      3.744038      5.793597
  N      -8.227753      3.191430      4.861273
  C      -8.845617      2.617424      3.790376
  N     -10.137312      2.557875      3.552666
  C     -10.948337      3.136215      4.490364
  C     -12.349700      3.127155      4.286958
  C     -13.189172      3.700908      5.218406
  C     -12.662805      4.299781      6.387427
  C     -11.301076      4.324290      6.608998
  C     -10.414340      3.749082      5.666788
  H      -3.942733      1.220492      2.773741
  H      -5.048235      1.505227      4.137421
  H      -4.063992     -0.651581      5.212432
  H      -3.365985     -0.986944      3.614714
  H      -5.572053     -2.069656      3.793583
  H      -6.337784     -0.541204      4.288604
  H      -7.288382      1.868724      0.651169
  H      -5.494851     -1.158790     -2.310010
  H      -4.201074     -3.288656     -2.072135
  H      -3.648661     -4.171190      0.187511
  H      -4.384867     -2.972096      2.217931
  H      -4.568185      6.219582      6.131073
  H      -3.139278      6.845683      6.947257
  H      -2.384875      7.837107      4.711652
  H      -3.865927      8.523651      5.400261
  H      -3.994609      8.100985      2.903151
  H      -3.795691      6.379789      3.198168
  H      -7.994114      8.015139      5.963790
  H      -9.782999      5.586334      2.493347
  H      -8.867048      4.558628      0.415299
  H      -6.456153      4.809767     -0.143052
  H      -4.947254      6.069551      1.367683
  H      -6.272323      2.690318      8.019517
  H      -6.502065      2.452007      6.274043
  H      -6.437044      5.178108      7.662460
  H      -6.533402      4.901175      5.903569
  H      -8.604025      3.808136      7.890925
  H      -8.734965      5.382105      7.127522
  H      -8.168209      2.144221      3.072001
  H     -12.734460      2.657003      3.380545
  H     -14.268243      3.695399      5.056870
  H     -13.344148      4.746485      7.111547
  H     -10.904374      4.792774      7.510578
  N      -4.885496      4.006791      4.092951
  H      -5.202368      4.249352      3.151408
97
Coordinates from ORCA-job orca E -6203.595081617676
  N      -3.089549      1.814497      4.603947
  Mo     -3.673973      3.560574      5.274126
  N      -4.643943      3.206602      6.878239
  C      -3.728198      2.996838      8.001586
  C      -2.448027      2.278877      7.563929
  N      -1.755070      2.988639      6.450545
  C      -0.890819      2.088588      5.651824
  C      -1.711755      1.362203      4.559480
  C      -1.046458      4.219296      6.901143
  C      -1.332490      5.281812      5.852750
  N      -2.771100      5.277030      5.609495
  H      -1.256092      1.561533      3.570348
  H      -1.673113      0.268823      4.709450
  H      -0.113704      2.707931      5.189958
  H      -0.385759      1.373732      6.318946
  H      -1.007169      6.281546      6.180610
  H      -0.775540      5.053697      4.926756
  H      -1.465607      4.530801      7.867270
  H       0.025366      4.014746      7.051901
  H      -4.220786      2.366771      8.759828
  H      -3.480962      3.965041      8.477070
  H      -2.699496      1.274770      7.200304
  H      -1.761037      2.181849      8.423388
  C      -4.101071      1.062267      3.857441
  C      -4.171142     -0.442829      4.121654
  C      -5.539628     -0.990494      3.648306
  C      -5.848200     -0.605234      2.223561
  N      -6.563023      0.503574      2.045370
  C      -6.778668      0.915453      0.767646
  N      -6.380060      0.331315     -0.345107
  C      -5.669363     -0.828127     -0.192818
  C      -5.228667     -1.523125     -1.347911
  C      -4.493699     -2.683937     -1.216787
  C      -4.169023     -3.193623      0.063906
  C      -4.592416     -2.540499      1.205481
  C      -5.355539     -1.347339      1.105054
  C      -3.517227      6.489463      5.945123
  C      -3.425011      7.608090      4.899530
  C      -4.173211      7.288141      3.604040
  C      -5.672084      7.170447      3.763277
  N      -6.222202      7.696800      4.849681
  C      -7.566803      7.562110      5.007997
  N      -8.408230      6.924786      4.220571
  C      -7.870663      6.375178      3.088288
  C      -8.711967      5.662825      2.200007
  C      -8.195960      5.091960      1.054736
  C      -6.824692      5.224047      0.744382
  C      -5.982366      5.923448      1.589900
  C      -6.479282      6.499325      2.787967
  C      -6.091229      3.144565      7.072510
  C      -6.791695      4.491444      6.912474
  C      -8.312879      4.393026      7.012936
  C      -8.989398      3.752316      5.824354
  N      -8.227033      3.195131      4.895447
  C      -8.844169      2.611577      3.829411
  N     -10.135937      2.548076      3.593155
  C     -10.947559      3.131975      4.527013
  C     -12.348964      3.119178      4.324330
  C     -13.189062      3.698135      5.252083
  C     -12.663351      4.305675      6.416535
  C     -11.301555      4.333814      6.637468
  C     -10.414205      3.753672      5.698715
  H      -3.965759      1.237716      2.773993
  H      -5.067084      1.499640      4.144568
  H      -4.057790     -0.657925      5.196355
  H      -3.360858     -0.970577      3.593233
  H      -5.550960     -2.082921      3.770876
  H      -6.335612     -0.568963      4.281944
  H      -7.343457      1.849295      0.666714
  H      -5.491421     -1.113537     -2.323935
  H      -4.157195     -3.220678     -2.106775
  H      -3.586865     -4.113989      0.144489
  H      -4.344748     -2.948166      2.185963
  H      -4.574401      6.235113      6.099648
  H      -3.149030      6.864125      6.918859
  H      -2.366243      7.810324      4.670052
  H      -3.841227      8.525006      5.343548
  H      -3.970970      8.074788      2.855650
  H      -3.783087      6.355608      3.165844
  H      -7.981809      8.032534      5.906353
  H      -9.767700      5.575649      2.451610
  H      -8.849578      4.533001      0.382059
  H      -6.437219      4.773935     -0.171756
  H      -4.928434      6.042601      1.333141
  H      -6.278024      2.718452      8.073716
  H      -6.519521      2.451759      6.333947
  H      -6.434678      5.198690      7.679835
  H      -6.530467      4.897454      5.925137
  H      -8.608054      3.837205      7.921801
  H      -8.731981      5.402435      7.142217
  H      -8.166351      2.133634      3.114246
  H     -12.733494      2.642193      3.421427
  H     -14.268134      3.689862      5.090918
  H     -13.345331      4.756016      7.137652
  H     -10.905180      4.808549      7.535892
  N      -4.911435      4.003205      4.129575
  H      -5.239020      4.293498      3.205302
97
Coordinates from ORCA-job orca E -6203.596763442156
  N      -3.108203      1.818754      4.608850
  Mo     -3.693139      3.555645      5.300778
  N      -4.652055      3.198702      6.913393
  C      -3.733932      2.971874      8.030557
  C      -2.458850      2.257082      7.577400
  N      -1.777304      2.980803      6.467263
  C      -0.909492      2.097963      5.655220
  C      -1.735406      1.350264      4.583512
  C      -1.072348      4.210995      6.922597
  C      -1.344397      5.270621      5.867559
  N      -2.780021      5.270800      5.609751
  H      -1.273552      1.516996      3.590882
  H      -1.709697      0.260606      4.762180
  H      -0.156817      2.734125      5.175993
  H      -0.373910      1.397491      6.313893
  H      -1.018710      6.269555      6.197289
  H      -0.778297      5.038994      4.948074
  H      -1.503040      4.526520      7.882217
  H      -0.002720      4.005342      7.087309
  H      -4.225770      2.334537      8.783129
  H      -3.481274      3.932497      8.518328
  H      -2.714518      1.257943      7.202814
  H      -1.764353      2.148046      8.429394
  C      -4.116085      1.066942      3.857290
  C      -4.168966     -0.441420      4.108752
  C      -5.532127     -1.002317      3.635553
  C      -5.851734     -0.607819      2.216060
  N      -6.588732      0.488535      2.051298
  C      -6.814204      0.909830      0.778631
  N      -6.405194      0.346327     -0.340961
  C      -5.671557     -0.800504     -0.202589
  C      -5.218613     -1.473691     -1.365852
  C      -4.461760     -2.621973     -1.248253
  C      -4.126929     -3.140081      0.026423
  C      -4.561466     -2.508056      1.175534
  C      -5.346716     -1.328217      1.088922
  C      -3.520755      6.493606      5.919220
  C      -3.411582      7.595671      4.857993
  C      -4.157233      7.266686      3.563590
  C      -5.657402      7.159104      3.717662
  N      -6.210314      7.699447      4.795854
  C      -7.555901      7.570512      4.950136
  N      -8.395943      6.926277      4.166549
  C      -7.855668      6.363802      3.041566
  C      -8.695425      5.645315      2.156513
  C      -8.176335      5.062624      1.018343
  C      -6.803563      5.186806      0.712786
  C      -5.961923      5.891127      1.555647
  C      -6.462776      6.481115      2.745442
  C      -6.099211      3.153052      7.117605
  C      -6.790942      4.501940      6.939075
  C      -8.312384      4.411532      7.038386
  C      -8.989263      3.761554      5.855379
  N      -8.227059      3.198583      4.930136
  C      -8.843969      2.605487      3.869356
  N     -10.135944      2.538573      3.634808
  C     -10.947645      3.128890      4.564710
  C     -12.349257      3.112426      4.363382
  C     -13.189380      3.697419      5.287416
  C     -12.663539      4.314667      6.446515
  C     -11.301532      4.346370      6.666189
  C     -10.414198      3.760143      5.731084
  H      -3.984341      1.253582      2.775142
  H      -5.083686      1.492171      4.150199
  H      -4.050684     -0.664202      5.181473
  H      -3.353903     -0.955105      3.573873
  H      -5.528189     -2.095956      3.747726
  H      -6.330826     -0.597368      4.276501
  H      -7.398279      1.832601      0.688470
  H      -5.489686     -1.058088     -2.336936
  H      -4.116041     -3.142045     -2.144488
  H      -3.527646     -4.050375      0.096488
  H      -4.305669     -2.922295      2.151118
  H      -4.580761      6.248338      6.069332
  H      -3.158348      6.880734      6.890343
  H      -2.349589      7.782751      4.629923
  H      -3.819247      8.523340      5.287175
  H      -3.947587      8.044820      2.808260
  H      -3.770124      6.328251      3.135180
  H      -7.973144      8.052290      5.841435
  H      -9.752482      5.563365      2.404556
  H      -8.829158      4.500079      0.347671
  H      -6.413640      4.726407     -0.197285
  H      -4.906472      6.004492      1.301912
  H      -6.283585      2.746129      8.127075
  H      -6.537548      2.451146      6.393608
  H      -6.430865      5.217998      7.696585
  H      -6.526977      4.892866      5.946561
  H      -8.611994      3.867517      7.952807
  H      -8.727618      5.423740      7.156686
  H      -8.166293      2.122074      3.157568
  H     -12.734090      2.627888      3.464561
  H     -14.268629      3.686264      5.127237
  H     -13.345635      4.769454      7.164639
  H     -10.904968      4.828123      7.560862
  N      -4.938625      3.998600      4.165366
  H      -5.278275      4.328307      3.258563
97
Coordinates from ORCA-job orca E -6203.598410536923
  N      -3.124468      1.822096      4.615888
  Mo     -3.711361      3.549871      5.327460
  N      -4.659992      3.191009      6.948477
  C      -3.739860      2.948091      8.059856
  C      -2.468511      2.237545      7.592656
  N      -1.797968      2.973920      6.484965
  C      -0.926842      2.107317      5.660628
  C      -1.757324      1.336759      4.611744
  C      -1.096467      4.203999      6.943546
  C      -1.355358      5.259676      5.881188
  N      -2.787882      5.263063      5.609203
  H      -1.289033      1.467766      3.616451
  H      -1.745509      0.252231      4.821881
  H      -0.199558      2.759017      5.163017
  H      -0.360855      1.422649      6.310776
  H      -1.030084      6.258371      6.211896
  H      -0.780343      5.024259      4.968322
  H      -1.537771      4.524350      7.896654
  H      -0.028859      3.997695      7.121061
  H      -4.230641      2.302829      8.806461
  H      -3.483387      3.901262      8.560067
  H      -2.727185      1.242462      7.208851
  H      -1.767219      2.118816      8.437734
  C      -4.127836      1.070338      3.858454
  C      -4.164872     -0.440987      4.097812
  C      -5.522612     -1.014098      3.623556
  C      -5.853160     -0.609041      2.209749
  N      -6.611849      0.474532      2.059505
  C      -6.847858      0.906031      0.792410
  N      -6.429155      0.364473     -0.334365
  C      -5.672952     -0.769332     -0.211008
  C      -5.208666     -1.419477     -1.382830
  C      -4.430807     -2.555194     -1.279880
  C      -4.085772     -3.082897     -0.011952
  C      -4.530416     -2.473073      1.145095
  C      -5.336837     -1.306600      1.073446
  C      -3.522635      6.496186      5.890759
  C      -3.397002      7.579797      4.812692
  C      -4.141370      7.240855      3.520271
  C      -5.642869      7.146074      3.670263
  N      -6.196274      7.701551      4.740567
  C      -7.542856      7.580555      4.892352
  N      -8.383700      6.930638      4.113927
  C      -7.843102      6.354146      2.996032
  C      -8.683573      5.630371      2.115850
  C      -8.163683      5.034274      0.984844
  C      -6.789603      5.148287      0.682401
  C      -5.946520      5.856727      1.520873
  C      -6.448808      6.462151      2.702486
  C      -6.106693      3.159707      7.162980
  C      -6.791582      4.509728      6.967234
  C      -8.313323      4.426098      7.064401
  C      -8.989945      3.768674      5.885763
  N      -8.227613      3.200785      4.963840
  C      -8.843994      2.600430      3.907117
  N     -10.136027      2.531634      3.673189
  C     -10.947959      3.127522      4.599479
  C     -12.349530      3.109203      4.398412
  C     -13.189814      3.699629      5.318943
  C     -12.664277      4.324203      6.473953
  C     -11.302340      4.357660      6.693453
  C     -10.414841      3.765881      5.761833
  H      -3.998009      1.267442      2.777815
  H      -5.097291      1.483226      4.155252
  H      -4.043233     -0.671027      5.168757
  H      -3.344817     -0.941324      3.557888
  H      -5.504219     -2.108728      3.724448
  H      -6.323697     -0.625961      4.271817
  H      -7.451259      1.817097      0.713922
  H      -5.488192     -0.997083     -2.348421
  H      -4.076693     -3.057692     -2.182707
  H      -3.470163     -3.983141      0.046772
  H      -4.266500     -2.894760      2.115238
  H      -4.585260      6.260385      6.037226
  H      -3.164888      6.897031      6.858048
  H      -2.332103      7.751325      4.585433
  H      -3.795481      8.518306      5.226431
  H      -3.923712      8.009219      2.757157
  H      -3.759054      6.295519      3.102610
  H      -7.960282      8.074126      5.777038
  H      -9.741766      5.555565      2.361508
  H      -8.817470      4.468773      0.317494
  H      -6.398988      4.676481     -0.221566
  H      -4.889573      5.961867      1.269254
  H      -6.287446      2.771627      8.180312
  H      -6.554500      2.448685      6.453672
  H      -6.429235      5.233759      7.715749
  H      -6.525095      4.887430      5.970476
  H      -8.617533      3.892434      7.983205
  H      -8.725240      5.440754      7.172830
  H      -8.166418      2.112472      3.198158
  H     -12.734284      2.619019      3.502646
  H     -14.269002      3.687027      5.158911
  H     -13.346554      4.783126      7.189224
  H     -10.905941      4.844732      7.585296
  N      -4.964113      3.992090      4.199937
  H      -5.318428      4.352037      3.310199
97
Coordinates from ORCA-job orca E -6203.600037086917
  N      -3.140991      1.826586      4.622078
  Mo     -3.730821      3.545100      5.352452
  N      -4.667997      3.184462      6.982510
  C      -3.746034      2.925952      8.087847
  C      -2.477911      2.220403      7.606808
  N      -1.818453      2.968458      6.501072
  C      -0.945284      2.117085      5.664714
  C      -1.780017      1.324113      4.639885
  C      -1.119272      4.197306      6.962841
  C      -1.366761      5.249435      5.895514
  N      -2.796658      5.255278      5.610225
  H      -1.306010      1.417552      3.642843
  H      -1.782637      0.246217      4.882844
  H      -0.243504      2.782817      5.148987
  H      -0.350282      1.448150      6.305600
  H      -1.042284      6.247666      6.228273
  H      -0.783593      5.011926      4.988472
  H      -1.569457      4.521774      7.910337
  H      -0.053479      3.990121      7.150880
  H      -4.235057      2.272134      8.828242
  H      -3.486696      3.871563      8.600730
  H      -2.739179      1.228941      7.214955
  H      -1.769898      2.093257      8.444988
  C      -4.139574      1.073436      3.860025
  C      -4.160255     -0.440436      4.088011
  C      -5.512011     -1.026207      3.612099
  C      -5.854389     -0.609936      2.204605
  N      -6.635182      0.459844      2.070408
  C      -6.883036      0.902692      0.809656
  N      -6.454911      0.385418     -0.324864
  C      -5.675460     -0.734173     -0.218091
  C      -5.199925     -1.358669     -1.399148
  C      -4.400669     -2.480794     -1.312565
  C      -4.044898     -3.019660     -0.052376
  C      -4.499321     -2.434452      1.113309
  C      -5.327219     -1.282416      1.058373
  C      -3.524816      6.498296      5.863461
  C      -3.382146      7.562349      4.768214
  C      -4.123861      7.211857      3.477458
  C      -5.626681      7.130310      3.621434
  N      -6.181508      7.702548      4.682184
  C      -7.529258      7.590685      4.829820
  N      -8.370394      6.934660      4.056600
  C      -7.828452      6.341812      2.947792
  C      -8.669036      5.611504      2.073069
  C      -8.147139      4.999153      0.951483
  C      -6.771274      5.101882      0.653530
  C      -5.927574      5.815976      1.486815
  C      -6.432270      6.439079      2.658438
  C      -6.113787      3.166194      7.207841
  C      -6.792773      4.516888      6.995855
  C      -8.314817      4.439629      7.091385
  C      -8.991452      3.775432      5.916798
  N      -8.229151      3.202371      4.998134
  C      -8.845234      2.595765      3.945106
  N     -10.137386      2.525783      3.711519
  C     -10.949412      3.127059      4.634454
  C     -12.351036      3.107209      4.433775
  C     -13.191255      3.702995      5.351072
  C     -12.665709      4.334721      6.502021
  C     -11.303754      4.369569      6.721240
  C     -10.416312      3.772059      5.793003
  H      -4.011625      1.280502      2.780957
  H      -5.111474      1.472530      4.160494
  H      -4.036131     -0.677035      5.157307
  H      -3.334705     -0.927268      3.544252
  H      -5.478850     -2.121528      3.700981
  H      -6.315243     -0.655857      4.267771
  H      -7.506715      1.800843      0.744234
  H      -5.488332     -0.928363     -2.358548
  H      -4.038307     -2.963726     -2.222577
  H      -3.412812     -3.909108     -0.006333
  H      -4.226904     -2.864749      2.077303
  H      -4.589953      6.272295      6.006237
  H      -3.171220      6.913047      6.826348
  H      -2.314471      7.718700      4.542927
  H      -3.771868      8.511413      5.165363
  H      -3.897231      7.969145      2.705865
  H      -3.746225      6.259103      3.072622
  H      -7.947681      8.097753      5.706299
  H      -9.728751      5.545042      2.315136
  H      -8.801289      4.429481      0.288046
  H      -6.379028      4.616744     -0.242696
  H      -4.868934      5.911755      1.238480
  H      -6.289920      2.796860      8.232747
  H      -6.570985      2.446243      6.513577
  H      -6.427688      5.248340      7.735405
  H      -6.524573      4.882120      5.994997
  H      -8.623200      3.915675      8.014244
  H      -8.723464      5.456584      7.190541
  H      -8.168109      2.103413      3.238703
  H     -12.735864      2.611604      3.541018
  H     -14.270488      3.689067      5.191426
  H     -13.347949      4.797909      7.214650
  H     -10.907383      4.861831      7.610251
  N      -4.994426      3.986536      4.236687
  H      -5.368228      4.370703      3.364957
97
Coordinates from ORCA-job orca E -6203.601705593628
  N      -3.159134      1.830728      4.630549
  Mo     -3.751047      3.540168      5.379368
  N      -4.675511      3.179131      7.019542
  C      -3.751542      2.905253      8.118467
  C      -2.486460      2.204752      7.623629
  N      -1.838832      2.963087      6.518357
  C      -0.965180      2.125360      5.669886
  C      -1.805205      1.310314      4.671126
  C      -1.140565      4.191271      6.981032
  C      -1.378137      5.239939      5.908120
  N      -2.805570      5.246961      5.611476
  H      -1.326308      1.364138      3.673374
  H      -1.823329      0.240700      4.948317
  H      -0.289582      2.803435      5.135195
  H      -0.341675      1.472536      6.300599
  H      -1.054820      6.238081      6.242240
  H      -0.787751      5.000648      5.006257
  H      -1.597444      4.520636      7.923622
  H      -0.076224      3.983098      7.177302
  H      -4.238451      2.242588      8.852595
  H      -3.489641      3.843282      8.643920
  H      -2.750276      1.216209      7.225502
  H      -1.771225      2.070835      8.454527
  C      -4.153831      1.077021      3.863341
  C      -4.160575     -0.439222      4.079701
  C      -5.506045     -1.035743      3.599310
  C      -5.857989     -0.606908      2.198098
  N      -6.660664      0.448244      2.079460
  C      -6.918966      0.902862      0.825085
  N      -6.479685      0.411530     -0.316589
  C      -5.676882     -0.692710     -0.225925
  C      -5.188218     -1.289789     -1.415612
  C      -4.367649     -2.397438     -1.344952
  C      -4.003095     -2.948346     -0.092621
  C      -4.469099     -2.389394      1.081165
  C      -5.318389     -1.252692      1.042464
  C      -3.525430      6.500574      5.833382
  C      -3.365460      7.541619      4.718437
  C      -4.104370      7.177143      3.429955
  C      -5.608394      7.110630      3.567734
  N      -6.163433      7.700954      4.618459
  C      -7.512298      7.600064      4.762377
  N      -8.354868      6.938311      3.995428
  C      -7.812837      6.327324      2.896483
  C      -8.654714      5.590273      2.028717
  C      -8.132248      4.960249      0.917134
  C      -6.754843      5.050379      0.622790
  C      -5.909274      5.769848      1.449565
  C      -6.414817      6.411899      2.610728
  C      -6.120068      3.172372      7.256501
  C      -6.794917      4.523010      7.030570
  C      -8.317252      4.450266      7.123353
  C      -8.992283      3.780447      5.951290
  N      -8.228760      3.203419      5.036097
  C      -8.843256      2.591961      3.985333
  N     -10.135230      2.520859      3.750492
  C     -10.948498      3.126166      4.669830
  C     -12.349899      3.104728      4.467949
  C     -13.191220      3.704663      5.381627
  C     -12.667161      4.342406      6.529690
  C     -11.305511      4.378619      6.750220
  C     -10.416919      3.776531      5.825853
  H      -4.027528      1.294023      2.786026
  H      -5.127349      1.462829      4.167203
  H      -4.036455     -0.682681      5.147510
  H      -3.329135     -0.913448      3.533877
  H      -5.459557     -2.131559      3.675331
  H      -6.311825     -0.683103      4.261330
  H      -7.563535      1.786640      0.772287
  H      -5.484098     -0.851028     -2.368786
  H      -3.995623     -2.859452     -2.261741
  H      -3.354671     -3.826371     -0.058887
  H      -4.189698     -2.828905      2.038941
  H      -4.593081      6.285952      5.973530
  H      -3.174513      6.931391      6.790098
  H      -2.295081      7.681952      4.495421
  H      -3.746072      8.501867      5.096531
  H      -3.867846      7.921231      2.648468
  H      -3.732602      6.215788      3.040252
  H      -7.930636      8.121866      5.630163
  H      -9.715720      5.533300      2.267804
  H      -8.787675      4.386247      0.258769
  H      -6.362080      4.550908     -0.265267
  H      -4.849101      5.854852      1.204114
  H      -6.290347      2.820716      8.288387
  H      -6.586461      2.444071      6.577139
  H      -6.428133      5.260727      7.762552
  H      -6.525431      4.878148      6.026593
  H      -8.629913      3.934227      8.049026
  H      -8.723730      5.468982      7.214330
  H      -8.165816      2.096375      3.281434
  H     -12.733575      2.604615      3.577286
  H     -14.270271      3.689370      5.221180
  H     -13.350222      4.809034      7.239329
  H     -10.910380      4.875254      7.637282
  N      -5.025715      3.980664      4.275907
  H      -5.422804      4.384570      3.423371
97
Coordinates from ORCA-job orca E -6203.603346791442
  N      -3.178735      1.838406      4.635177
  Mo     -3.773526      3.538880      5.401883
  N      -4.682642      3.176012      7.053425
  C      -3.756186      2.886748      8.145178
  C      -2.494466      2.191727      7.635549
  N      -1.859396      2.960312      6.530815
  C      -0.986925      2.135933      5.669302
  C      -1.831986      1.300645      4.696961
  C      -1.161160      4.185583      6.996397
  C      -1.391306      5.233065      5.923547
  N      -2.817087      5.241353      5.616383
  H      -1.350380      1.314981      3.699143
  H      -1.864536      0.240635      5.008056
  H      -0.337302      2.825261      5.116818
  H      -0.336565      1.498076      6.288465
  H      -1.069758      6.230066      6.262623
  H      -0.794502      4.996180      5.025352
  H      -1.623127      4.517187      7.935686
  H      -0.098019      3.975903      7.198341
  H      -4.240220      2.214632      8.872816
  H      -3.491721      3.816766      8.683569
  H      -2.761223      1.206223      7.231378
  H      -1.771553      2.051043      8.458560
  C      -4.170038      1.082966      3.865926
  C      -4.162514     -0.435100      4.072311
  C      -5.501216     -1.042881      3.587179
  C      -5.862960     -0.603092      2.192003
  N      -6.687299      0.436640      2.088558
  C      -6.957453      0.902122      0.840765
  N      -6.507947      0.436784     -0.307686
  C      -5.681663     -0.651168     -0.232796
  C      -5.180720     -1.220602     -1.430693
  C      -4.338924     -2.313002     -1.375820
  C      -3.964787     -2.875425     -0.131571
  C      -4.441408     -2.342879      1.049990
  C      -5.311904     -1.222224      1.027402
  C      -3.528356      6.504577      5.808050
  C      -3.348416      7.522247      4.674711
  C      -4.081504      7.141802      3.387600
  C      -5.586788      7.088856      3.515279
  N      -6.145402      7.698473      4.553086
  C      -7.495624      7.608042      4.689186
  N      -8.336900      6.938468      3.927490
  C      -7.791252      6.307475      2.841699
  C      -8.631408      5.560982      1.980354
  C      -8.104964      4.912261      0.881470
  C      -6.725503      4.991475      0.593972
  C      -5.881002      5.718585      1.415098
  C      -6.390847      6.380445      2.563315
  C      -6.125349      3.177837      7.303812
  C      -6.798165      4.527847      7.067551
  C      -8.320763      4.457960      7.157844
  C      -8.994161      3.784485      5.987114
  N      -8.229380      3.205319      5.074261
  C      -8.842242      2.591406      4.024436
  N     -10.134061      2.519491      3.788112
  C     -10.948656      3.126688      4.705203
  C     -12.349883      3.103561      4.502375
  C     -13.192315      3.705542      5.413849
  C     -12.669703      4.347412      6.560110
  C     -11.308302      4.385037      6.781722
  C     -10.418545      3.780279      5.859955
  H      -4.046314      1.308756      2.790147
  H      -5.146453      1.454785      4.174366
  H      -4.039358     -0.684083      5.138986
  H      -3.324712     -0.897076      3.525885
  H      -5.441370     -2.138801      3.651411
  H      -6.309564     -0.707547      4.254714
  H      -7.623000      1.770793      0.800543
  H      -5.484667     -0.773884     -2.377537
  H      -3.957951     -2.753892     -2.299120
  H      -3.300189     -3.741498     -0.110057
  H      -4.154415     -2.791153      2.001403
  H      -4.598634      6.301674      5.943503
  H      -3.181166      6.950370      6.759117
  H      -2.275142      7.647144      4.456801
  H      -3.720857      8.493188      5.032349
  H      -3.834058      7.871451      2.595916
  H      -3.714060      6.171795      3.015732
  H      -7.916813      8.146149      5.545528
  H      -9.694112      5.512370      2.213940
  H      -8.759281      4.331804      0.227748
  H      -6.329457      4.476931     -0.283884
  H      -4.818932      5.793789      1.175329
  H      -6.287878      2.841705      8.341907
  H      -6.600603      2.442180      6.638611
  H      -6.429961      5.270394      7.793422
  H      -6.528121      4.875382      6.061306
  H      -8.637004      3.947684      8.085345
  H      -8.725752      5.477910      7.242720
  H      -8.164619      2.094272      3.321877
  H     -12.732369      2.600469      3.612901
  H     -14.271247      3.688711      5.252931
  H     -13.353556      4.815976      7.267841
  H     -10.914454      4.884572      7.667692
  N      -5.062024      3.979536      4.314452
  H      -5.486895      4.398172      3.482246
97
Coordinates from ORCA-job orca E -6203.604932971521
  N      -3.198455      1.841831      4.646407
  Mo     -3.792966      3.533855      5.430738
  N      -4.687943      3.171818      7.093074
  C      -3.758441      2.868277      8.177806
  C      -2.499701      2.177928      7.655153
  N      -1.877345      2.954475      6.548817
  C      -1.007410      2.140645      5.674999
  C      -1.859647      1.286683      4.729806
  C      -1.178295      4.180388      7.011740
  C      -1.401914      5.225405      5.932226
  N      -2.825633      5.232490      5.617615
  H      -1.375618      1.262821      3.733413
  H      -1.907276      0.237165      5.073279
  H      -0.383692      2.838723      5.103608
  H      -0.331132      1.518098      6.282312
  H      -1.082560      6.222983      6.271662
  H      -0.799591      4.987889      5.037965
  H      -1.642923      4.517235      7.947836
  H      -0.115784      3.970148      7.217493
  H      -4.239909      2.187804      8.899626
  H      -3.491398      3.790939      8.727599
  H      -2.768919      1.194310      7.247564
  H      -1.769364      2.032991      8.470715
  C      -4.188551      1.087889      3.871363
  C      -4.171806     -0.432258      4.066068
  C      -5.503680     -1.047472      3.571824
  C      -5.869274     -0.596273      2.181356
  N      -6.713683      0.428070      2.088237
  C      -6.990084      0.902277      0.845035
  N      -6.526356      0.461462     -0.307367
  C      -5.677957     -0.609768     -0.243101
  C      -5.160447     -1.153068     -1.445991
  C      -4.298591     -2.230077     -1.401637
  C      -3.920435     -2.802440     -0.163272
  C      -4.412095     -2.294746      1.022995
  C      -5.302741     -1.190154      1.011078
  C      -3.525740      6.506675      5.774037
  C      -3.330241      7.497001      4.619050
  C      -4.062841      7.101042      3.336405
  C      -5.568836      7.066732      3.460026
  N      -6.123809      7.696292      4.487881
  C      -7.474944      7.620607      4.622462
  N      -8.321113      6.947698      3.869117
  C      -7.779471      6.296983      2.793099
  C      -8.624965      5.546672      1.940537
  C      -8.102401      4.880459      0.850462
  C      -6.721834      4.943898      0.563978
  C      -5.871552      5.672444      1.377392
  C      -6.377676      6.353369      2.515941
  C      -6.128831      3.180616      7.356335
  C      -6.800834      4.529809      7.112190
  C      -8.323839      4.460813      7.196673
  C      -8.992596      3.785809      6.024215
  N      -8.224589      3.205537      5.114443
  C      -8.833668      2.590991      4.063076
  N     -10.124781      2.519204      3.822266
  C     -10.942535      3.127270      4.736060
  C     -12.343044      3.103722      4.528708
  C     -13.188494      3.706956      5.436630
  C     -12.669848      4.350734      6.583413
  C     -11.309310      4.388444      6.809641
  C     -10.416409      3.781997      5.891835
  H      -4.066616      1.322979      2.797440
  H      -5.164506      1.448762      4.182548
  H      -4.053121     -0.687937      5.131680
  H      -3.327631     -0.884034      3.520996
  H      -5.433414     -2.143455      3.624384
  H      -6.315878     -0.727666      4.242118
  H      -7.675546      1.755105      0.812805
  H      -5.468266     -0.699616     -2.388329
  H      -3.905271     -2.651002     -2.328981
  H      -3.240507     -3.656521     -0.149824
  H      -4.121761     -2.750550      1.969794
  H      -4.598276      6.317232      5.909015
  H      -3.177785      6.971106      6.715750
  H      -2.254899      7.604879      4.402420
  H      -3.692457      8.479085      4.955714
  H      -3.804958      7.814806      2.533601
  H      -3.704689      6.121254      2.981475
  H      -7.892826      8.174989      5.469905
  H      -9.688411      5.510032      2.173239
  H      -8.761049      4.298136      0.202920
  H      -6.328739      4.415068     -0.306561
  H      -4.808235      5.733655      1.139325
  H      -6.283761      2.857750      8.399571
  H      -6.611754      2.438605      6.703724
  H      -6.433564      5.275486      7.834713
  H      -6.528976      4.873157      6.105313
  H      -8.645004      3.953755      8.123987
  H      -8.728601      5.481389      7.277010
  H      -8.154534      2.092969      3.362441
  H     -12.722362      2.599324      3.638709
  H     -14.266862      3.689694      5.272426
  H     -13.355984      4.820624      7.288133
  H     -10.918685      4.889257      7.696223
  N      -5.091169      3.974102      4.355116
  H      -5.543720      4.401798      3.542006
97
Coordinates from ORCA-job orca E -6203.606308226159
  N      -3.212629      1.850172      4.647824
  Mo     -3.810625      3.535982      5.445421
  N      -4.692420      3.170528      7.117408
  C      -3.761633      2.853141      8.196575
  C      -2.505402      2.168018      7.662401
  N      -1.893734      2.953744      6.557427
  C      -1.025529      2.151981      5.671756
  C      -1.880991      1.280197      4.751440
  C      -1.194789      4.175751      7.025215
  C      -1.412180      5.222100      5.949843
  N      -2.834538      5.230187      5.624297
  H      -1.395670      1.219379      3.757361
  H      -1.940634      0.242149      5.126723
  H      -0.426719      2.859099      5.084807
  H      -0.325772      1.543799      6.267360
  H      -1.095863      6.217821      6.297358
  H      -0.803384      4.990587      5.058574
  H      -1.664076      4.512222      7.959029
  H      -0.133481      3.963609      7.235695
  H      -4.241378      2.164097      8.911518
  H      -3.493197      3.768080      8.758420
  H      -2.776596      1.187078      7.249542
  H      -1.769207      2.017492      8.471507
  C      -4.200335      1.094501      3.872638
  C      -4.173277     -0.426619      4.061336
  C      -5.499589     -1.050078      3.562966
  C      -5.873267     -0.589830      2.177806
  N      -6.736037      0.419981      2.097501
  C      -7.023677      0.902853      0.860371
  N      -6.551841      0.485379     -0.297247
  C      -5.683014     -0.570159     -0.246262
  C      -5.155377     -1.088422     -1.455505
  C      -4.275333     -2.151064     -1.424582
  C      -3.888628     -2.733438     -0.193694
  C      -4.388908     -2.249553      0.998636
  C      -5.297562     -1.159885      1.000418
  C      -3.527365      6.511225      5.751780
  C      -3.313725      7.477329      4.579722
  C      -4.042112      7.062275      3.300702
  C      -5.548976      7.041762      3.414887
  N      -6.106392      7.692561      4.428182
  C      -7.458705      7.628203      4.555255
  N      -8.304652      6.948040      3.808228
  C      -7.760708      6.275971      2.746522
  C      -8.606140      5.517988      1.900674
  C      -8.081017      4.832194      0.823980
  C      -6.698003      4.881429      0.545250
  C      -5.847278      5.615471      1.353152
  C      -6.356404      6.317908      2.477446
  C      -6.131418      3.181897      7.392857
  C      -6.805104      4.530145      7.146709
  C      -8.328393      4.460715      7.228384
  C      -8.995643      3.788129      6.053822
  N      -8.226815      3.210013      5.143303
  C      -8.834773      2.598551      4.089895
  N     -10.125685      2.527759      3.847294
  C     -10.944337      3.133469      4.762002
  C     -12.344597      3.110323      4.553523
  C     -13.190700      3.711500      5.462368
  C     -12.673109      4.353007      6.610833
  C     -11.312843      4.390011      6.838340
  C     -10.419209      3.785157      5.919919
  H      -4.079966      1.334961      2.799753
  H      -5.180176      1.444386      4.187013
  H      -4.056568     -0.685350      5.126362
  H      -3.323941     -0.869860      3.517522
  H      -5.419001     -2.145800      3.605822
  H      -6.313500     -0.744283      4.237282
  H      -7.727651      1.740931      0.838855
  H      -5.470392     -0.628232     -2.392103
  H      -3.874675     -2.552852     -2.357022
  H      -3.194958     -3.576424     -0.190726
  H      -4.091885     -2.712988      1.939616
  H      -4.602093      6.331718      5.880707
  H      -3.183953      6.990622      6.687449
  H      -2.236191      7.571037      4.367789
  H      -3.668106      8.468999      4.895187
  H      -3.773939      7.758668      2.486046
  H      -3.689450      6.073399      2.966520
  H      -7.878457      8.200002      5.390012
  H      -9.671331      5.491829      2.127500
  H      -8.739827      4.245070      0.181002
  H      -6.302801      4.336694     -0.314435
  H      -4.781913      5.664393      1.121698
  H      -6.277991      2.867640      8.439737
  H      -6.620234      2.435406      6.749665
  H      -6.438273      5.276704      7.868094
  H      -6.532895      4.872984      6.140051
  H      -8.651992      3.953559      8.154684
  H      -8.733135      5.481395      7.308838
  H      -8.155899      2.102226      3.388074
  H     -12.723001      2.607914      3.662020
  H     -14.268898      3.694409      5.297556
  H     -13.359695      4.821680      7.316118
  H     -10.923181      4.888920      7.726391
  N      -5.119594      3.977310      4.384112
  H      -5.598683      4.413353      3.590616
97
Coordinates from ORCA-job orca E -6203.608282555812
  N      -3.219175      1.856287      4.638295
  Mo     -3.825048      3.532265      5.455347
  N      -4.662845      3.150281      7.153934
  C      -3.721592      2.820863      8.226560
  C      -2.461184      2.157482      7.669875
  N      -1.885014      2.959262      6.550216
  C      -1.024821      2.166438      5.644218
  C      -1.889854      1.279118      4.753375
  C      -1.188299      4.191185      7.004451
  C      -1.420465      5.240042      5.928828
  N      -2.848340      5.231227      5.613187
  H      -1.416330      1.191383      3.757775
  H      -1.949565      0.252197      5.154823
  H      -0.454452      2.880252      5.035354
  H      -0.299065      1.571510      6.223909
  H      -1.111873      6.237014      6.280872
  H      -0.814655      5.022165      5.032242
  H      -1.650535      4.526145      7.942439
  H      -0.122254      3.988264      7.201234
  H      -4.185826      2.116976      8.937794
  H      -3.458469      3.729378      8.801116
  H      -2.725902      1.174410      7.258486
  H      -1.709885      2.012637      8.465652
  C      -4.207543      1.090267      3.860921
  C      -4.159109     -0.431255      4.042750
  C      -5.474747     -1.084695      3.556066
  C      -5.882313     -0.638537      2.176910
  N      -6.803142      0.319267      2.107390
  C      -7.137393      0.777772      0.872003
  N      -6.652641      0.390276     -0.290305
  C      -5.719523     -0.608548     -0.248041
  C      -5.170947     -1.091875     -1.461309
  C      -4.230615     -2.100875     -1.439636
  C      -3.803709     -2.664104     -0.213660
  C      -4.321929     -2.212640      0.982871
  C      -5.289944     -1.176552      0.994020
  C      -3.532690      6.521152      5.732383
  C      -3.361535      7.464482      4.534280
  C      -4.141480      7.021030      3.296296
  C      -5.640367      6.993609      3.483849
  N      -6.153029      7.670172      4.503185
  C      -7.495820      7.589591      4.706781
  N      -8.369106      6.867768      4.035612
  C      -7.872502      6.166881      2.970814
  C      -8.749194      5.358432      2.208501
  C      -8.270563      4.644367      1.129178
  C      -6.905802      4.712560      0.766468
  C      -6.025519      5.489722      1.494857
  C      -6.485353      6.225045      2.618575
  C      -6.099980      3.161908      7.442402
  C      -6.756501      4.522526      7.206658
  C      -8.283810      4.474662      7.221728
  C      -8.902959      3.863006      5.985423
  N      -8.097457      3.311653      5.087679
  C      -8.659185      2.766069      3.973182
  N      -9.936726      2.739431      3.657297
  C     -10.791717      3.317954      4.557077
  C     -12.178781      3.337620      4.272945
  C     -13.060236      3.912062      5.165627
  C     -12.593108      4.484636      6.371552
  C     -11.246584      4.479148      6.673242
  C     -10.316975      3.898688      5.774680
  H      -4.096899      1.337459      2.789150
  H      -5.195582      1.425759      4.177389
  H      -4.033377     -0.687640      5.106505
  H      -3.303977     -0.858508      3.497257
  H      -5.363909     -2.177639      3.596540
  H      -6.288452     -0.803935      4.239097
  H      -7.900878      1.561225      0.856117
  H      -5.518786     -0.648728     -2.395056
  H      -3.813867     -2.475624     -2.375754
  H      -3.063698     -3.465472     -0.217949
  H      -3.992354     -2.660167      1.921130
  H      -4.601769      6.346928      5.898669
  H      -3.156803      7.018424      6.645390
  H      -2.294549      7.554453      4.277267
  H      -3.705147      8.461061      4.844546
  H      -3.914250      7.698356      2.453909
  H      -3.799391      6.026395      2.971012
  H      -7.879978      8.184465      5.541785
  H      -9.799149      5.318013      2.501122
  H      -8.951224      4.019867      0.548514
  H      -6.548084      4.143395     -0.092796
  H      -4.976108      5.544145      1.203074
  H      -6.251017      2.841090      8.486347
  H      -6.592804      2.425529      6.790037
  H      -6.400749      5.245331      7.956348
  H      -6.445112      4.886879      6.218839
  H      -8.658434      3.939494      8.112523
  H      -8.675333      5.499972      7.321688
  H      -7.955760      2.286908      3.281968
  H     -12.517682      2.889080      3.338203
  H     -14.128310      3.927507      4.943316
  H     -13.306958      4.934309      7.063283
  H     -10.896515      4.924975      7.604740
  N      -5.151966      3.966139      4.414252
  H      -5.680782      4.395431      3.646022
97
Coordinates from ORCA-job orca E -6203.610933608176
  N      -3.261543      1.846078      4.645179
  Mo     -3.867910      3.529133      5.456178
  N      -4.675475      3.152529      7.184999
  C      -3.737593      2.816787      8.266612
  C      -2.479050      2.148514      7.709321
  N      -1.920952      2.946433      6.571893
  C      -1.070212      2.140399      5.662783
  C      -1.943641      1.244929      4.794792
  C      -1.217478      4.179934      7.015939
  C      -1.434571      5.226447      5.936747
  N      -2.865328      5.219664      5.602583
  H      -1.473553      1.118706      3.804564
  H      -2.019595      0.233865      5.227726
  H      -0.507708      2.846130      5.035001
  H      -0.337964      1.550524      6.241901
  H      -1.124373      6.221085      6.294952
  H      -0.820132      5.009981      5.046082
  H      -1.683542      4.523346      7.948966
  H      -0.152225      3.973789      7.215069
  H      -4.200934      2.115356      8.981236
  H      -3.473832      3.724199      8.842281
  H      -2.747176      1.162329      7.308853
  H      -1.722635      2.008489      8.500435
  C      -4.246052      1.078786      3.852772
  C      -4.211768     -0.441975      4.033923
  C      -5.518785     -1.080452      3.512686
  C      -5.887152     -0.615362      2.129878
  N      -6.794387      0.353063      2.049212
  C      -7.086906      0.836101      0.811570
  N      -6.565449      0.468557     -0.340558
  C      -5.642599     -0.538715     -0.285676
  C      -5.052010     -0.998956     -1.486405
  C      -4.121114     -2.015178     -1.452604
  C      -3.745881     -2.610103     -0.225407
  C      -4.303945     -2.180615      0.959854
  C      -5.262294     -1.136913      0.958255
  C      -3.519930      6.531853      5.686068
  C      -3.306102      7.455718      4.478245
  C      -4.063237      7.016280      3.223720
  C      -5.565983      7.007982      3.370908
  N      -6.095902      7.677636      4.384577
  C      -7.445074      7.610555      4.553579
  N      -8.312157      6.917994      3.846914
  C      -7.799108      6.229200      2.784033
  C      -8.671462      5.453771      1.984711
  C      -8.173560      4.742628      0.913005
  C      -6.793819      4.781277      0.595233
  C      -5.919542      5.529271      1.356856
  C      -6.398779      6.262351      2.473946
  C      -6.110650      3.166552      7.499765
  C      -6.777568      4.522776      7.239611
  C      -8.307682      4.481055      7.284554
  C      -8.962004      3.807757      6.095512
  N      -8.186958      3.182038      5.218581
  C      -8.785582      2.560973      4.164003
  N     -10.072233      2.525361      3.883784
  C     -10.896454      3.179918      4.759821
  C     -12.290855      3.193509      4.513126
  C     -13.140723      3.839679      5.387666
  C     -12.634550      4.492532      6.537017
  C     -11.279574      4.495058      6.800776
  C     -10.381178      3.842949      5.919421
  H      -4.120079      1.324584      2.783112
  H      -5.250483      1.417281      4.150456
  H      -4.115901     -0.697568      5.099873
  H      -3.347622     -0.874712      3.510333
  H      -5.419820     -2.174535      3.544681
  H      -6.345457     -0.798318      4.175945
  H      -7.842608      1.627999      0.784940
  H      -5.360190     -0.531587     -2.422985
  H      -3.672102     -2.371241     -2.380226
  H      -3.013500     -3.417013     -0.220441
  H      -4.013631     -2.651430      1.900220
  H      -4.593749      6.385336      5.836941
  H      -3.144707      7.034907      6.595117
  H      -2.234070      7.525062      4.242430
  H      -3.636989      8.460520      4.772949
  H      -3.805396      7.685627      2.384271
  H      -3.727064      6.016763      2.911764
  H      -7.840592      8.183499      5.396441
  H      -9.731516      5.433433      2.246706
  H      -8.848519      4.140895      0.304201
  H      -6.420972      4.213954     -0.257663
  H      -4.861311      5.558353      1.099097
  H      -6.244256      2.876672      8.554653
  H      -6.612569      2.410423      6.876692
  H      -6.400846      5.264370      7.959374
  H      -6.486119      4.860248      6.235242
  H      -8.664951      3.991470      8.208462
  H      -8.693137      5.513343      7.343043
  H      -8.110885      2.022115      3.489740
  H     -12.659471      2.681584      3.623575
  H     -14.215036      3.849273      5.195646
  H     -13.323679      4.998270      7.216798
  H     -10.900146      5.002755      7.687856
  N      -5.194802      3.964918      4.417475
  H      -5.767031      4.383529      3.670974
97
Coordinates from ORCA-job orca E -6203.612756555856
  N      -3.283111      1.847764      4.662823
  Mo     -3.891595      3.520206      5.493426
  N      -4.667811      3.137968      7.238567
  C      -3.723114      2.794748      8.307224
  C      -2.465174      2.141765      7.733574
  N      -1.932913      2.946078      6.593154
  C      -1.090391      2.151239      5.669477
  C      -1.972325      1.236876      4.831164
  C      -1.232225      4.181367      7.027606
  C      -1.456163      5.222218      5.943645
  N      -2.885250      5.209600      5.609158
  H      -1.504328      1.075061      3.843482
  H      -2.059611      0.239354      5.295490
  H      -0.557799      2.862846      5.023749
  H      -0.334297      1.577763      6.232238
  H      -1.152391      6.218545      6.300430
  H      -0.841239      5.007621      5.052903
  H      -1.695458      4.527645      7.960758
  H      -0.165304      3.979712      7.221743
  H      -4.179926      2.083448      9.015237
  H      -3.462048      3.697145      8.892139
  H      -2.728649      1.153862      7.333082
  H      -1.695771      2.007506      8.512766
  C      -4.260935      1.077230      3.866609
  C      -4.209506     -0.443870      4.037788
  C      -5.510775     -1.092339      3.514815
  C      -5.900376     -0.609004      2.143590
  N      -6.838373      0.332188      2.090224
  C      -7.156297      0.831077      0.865397
  N      -6.629132      0.507416     -0.297659
  C      -5.672163     -0.469513     -0.271431
  C      -5.072167     -0.881302     -1.485800
  C      -4.109977     -1.869368     -1.480815
  C      -3.712181     -2.483825     -0.270039
  C      -4.278372     -2.100761      0.928059
  C      -5.267396     -1.085611      0.956203
  C      -3.538931      6.523668      5.655841
  C      -3.323021      7.415553      4.425615
  C      -4.072366      6.946754      3.176305
  C      -5.576912      6.936202      3.309592
  N      -6.119737      7.618717      4.308426
  C      -7.470224      7.550720      4.462726
  N      -8.328083      6.851890      3.749465
  C      -7.801955      6.153582      2.697958
  C      -8.664326      5.374854      1.889517
  C      -8.153015      4.656165      0.829015
  C      -6.769746      4.689712      0.531770
  C      -5.904651      5.440085      1.302913
  C      -6.397983      6.181636      2.408623
  C      -6.100275      3.153725      7.570078
  C      -6.768355      4.512713      7.328178
  C      -8.297158      4.467479      7.357134
  C      -8.935427      3.825211      6.144128
  N      -8.148649      3.224258      5.260948
  C      -8.732613      2.638454      4.178979
  N     -10.014774      2.616002      3.878284
  C     -10.850197      3.246558      4.760670
  C     -12.240210      3.274902      4.491793
  C     -13.101347      3.898720      5.371105
  C     -12.611181      4.514289      6.546903
  C     -11.260726      4.502503      6.832292
  C     -10.351037      3.872120      5.947000
  H      -4.136992      1.332219      2.798620
  H      -5.263476      1.401316      4.162149
  H      -4.110611     -0.705944      5.102656
  H      -3.339680     -0.863434      3.511122
  H      -5.395402     -2.185689      3.527388
  H      -6.337143     -0.834040      4.190440
  H      -7.941123      1.594155      0.860803
  H      -5.398654     -0.401080     -2.409195
  H      -3.653796     -2.188193     -2.419130
  H      -2.955843     -3.269467     -0.288068
  H      -3.971394     -2.586792      1.854957
  H      -4.614404      6.382138      5.808972
  H      -3.162995      7.050084      6.551201
  H      -2.249245      7.481207      4.192349
  H      -3.656481      8.427070      4.695853
  H      -3.809289      7.599833      2.325559
  H      -3.731315      5.941208      2.885790
  H      -7.876980      8.133654      5.294393
  H      -9.726880      5.359075      2.135666
  H      -8.820614      4.052155      0.212900
  H      -6.385762      4.115589     -0.312655
  H      -4.841855      5.463570      1.061390
  H      -6.221587      2.860794      8.625274
  H      -6.611183      2.401157      6.950689
  H      -6.398927      5.241093      8.065749
  H      -6.469202      4.871622      6.334079
  H      -8.664690      3.954784      8.263965
  H      -8.683631      5.496875      7.435959
  H      -8.049732      2.121776      3.494816
  H     -12.596417      2.791904      3.581050
  H     -14.172178      3.919495      5.162050
  H     -13.308230      5.002825      7.229707
  H     -10.893632      4.982162      7.739995
  N      -5.245829      3.949023      4.489971
  H      -5.863021      4.363065      3.782215
97
Coordinates from ORCA-job orca E -6203.614512021897
  N      -3.297504      1.851749      4.679664
  Mo     -3.913441      3.510430      5.529440
  N      -4.655769      3.118152      7.291052
  C      -3.709291      2.775469      8.350902
  C      -2.448086      2.142687      7.767821
  N      -1.942477      2.951476      6.626062
  C      -1.105356      2.166121      5.691183
  C      -1.990247      1.239774      4.866869
  C      -1.252382      4.192949      7.049247
  C      -1.487328      5.226731      5.959973
  N      -2.913046      5.203210      5.622569
  H      -1.519087      1.055377      3.882928
  H      -2.087234      0.252258      5.352587
  H      -0.592788      2.881715      5.035149
  H      -0.335679      1.602264      6.242945
  H      -1.195962      6.226605      6.315644
  H      -0.869746      5.015491      5.070248
  H      -1.714674      4.540194      7.982473
  H      -0.182593      4.002205      7.237950
  H      -4.162129      2.055696      9.051866
  H      -3.456841      3.677023      8.941862
  H      -2.700117      1.150504      7.369379
  H      -1.667903      2.021399      8.538279
  C      -4.260554      1.075701      3.872430
  C      -4.186124     -0.445186      4.029410
  C      -5.482163     -1.104829      3.506760
  C      -5.910024     -0.592692      2.156639
  N      -6.892613      0.304441      2.149481
  C      -7.258302      0.823301      0.946718
  N      -6.733415      0.566016     -0.234354
  C      -5.727130     -0.361192     -0.255977
  C      -5.124673     -0.699599     -1.492594
  C      -4.117156     -1.641537     -1.536109
  C      -3.675703     -2.282358     -0.353802
  C      -4.243098     -1.969801      0.865161
  C      -5.276160     -1.001100      0.943420
  C      -3.577959      6.511868      5.635235
  C      -3.368902      7.368712      4.381644
  C      -4.094597      6.847577      3.139303
  C      -5.600751      6.805815      3.248746
  N      -6.177959      7.500188      4.220898
  C      -7.529979      7.410102      4.346542
  N      -8.358457      6.683963      3.624400
  C      -7.796189      5.974237      2.597690
  C      -8.626888      5.173476      1.775779
  C      -8.079780      4.448993      0.737249
  C      -6.690820      4.495827      0.477672
  C      -5.856082      5.265797      1.264279
  C      -6.387067      6.017562      2.345251
  C      -6.087260      3.136904      7.632036
  C      -6.749204      4.502702      7.413980
  C      -8.277123      4.466857      7.427348
  C      -8.910071      3.866207      6.191816
  N      -8.123239      3.274306      5.303506
  C      -8.703019      2.729993      4.198726
  N      -9.980753      2.739821      3.881381
  C     -10.815652      3.362334      4.768877
  C     -12.200898      3.425450      4.482145
  C     -13.062314      4.041222      5.366225
  C     -12.577129      4.613623      6.564816
  C     -11.231287      4.567882      6.867766
  C     -10.321335      3.945029      5.977934
  H      -4.135422      1.342670      2.806835
  H      -5.265632      1.385551      4.159948
  H      -4.079159     -0.717996      5.091465
  H      -3.310759     -0.846613      3.496178
  H      -5.344673     -2.196076      3.487242
  H      -6.303950     -0.882575      4.202829
  H      -8.086805      1.537414      0.979203
  H      -5.486185     -0.202666     -2.393452
  H      -3.658925     -1.903953     -2.491442
  H      -2.884736     -3.032456     -0.411002
  H      -3.903307     -2.476059      1.769245
  H      -4.653814      6.364916      5.790002
  H      -3.206371      7.066056      6.515597
  H      -2.293452      7.447850      4.155241
  H      -3.723619      8.381938      4.619940
  H      -3.832471      7.480820      2.273334
  H      -3.728543      5.840284      2.882742
  H      -7.966864      8.004989      5.155701
  H      -9.693934      5.147808      1.993985
  H      -8.722884      3.829364      0.109312
  H      -6.278008      3.914479     -0.349017
  H      -4.786798      5.298343      1.051465
  H      -6.200527      2.835383      8.685589
  H      -6.607253      2.392942      7.011050
  H      -6.383907      5.210794      8.173988
  H      -6.436362      4.885990      6.433974
  H      -8.658090      3.931788      8.315252
  H      -8.654651      5.496062      7.530943
  H      -8.022885      2.215102      3.509714
  H     -12.553407      2.974729      3.553361
  H     -14.129333      4.088658      5.143220
  H     -13.273419      5.095871      7.251388
  H     -10.867986      5.015024      7.793494
  N      -5.301158      3.926900      4.571755
  H      -5.978832      4.313908      3.911116
97
Coordinates from ORCA-job orca E -6203.615948623804
  N      -3.302182      1.849529      4.694261
  Mo     -3.927013      3.499706      5.552697
  N      -4.652844      3.108028      7.326438
  C      -3.712238      2.766840      8.390373
  C      -2.446612      2.143653      7.809632
  N      -1.955100      2.951787      6.663726
  C      -1.118707      2.170523      5.724218
  C      -2.002230      1.231039      4.915321
  C      -1.273319      4.200710      7.075948
  C      -1.504519      5.224677      5.975236
  N      -2.925887      5.192751      5.623744
  H      -1.520904      1.015038      3.943258
  H      -2.114925      0.259118      5.427887
  H      -0.622839      2.887012      5.056157
  H      -0.336590      1.617495      6.269931
  H      -1.223289      6.228676      6.328376
  H      -0.876798      5.011345      5.093103
  H      -1.741557      4.555460      8.003393
  H      -0.202929      4.017962      7.270326
  H      -4.167300      2.043005      9.085903
  H      -3.467687      3.667887      8.986260
  H      -2.690463      1.146793      7.417463
  H      -1.662767      2.033633      8.578291
  C      -4.249111      1.069740      3.869499
  C      -4.165043     -0.451686      4.017091
  C      -5.455060     -1.116264      3.485344
  C      -5.904457     -0.579433      2.151789
  N      -6.917726      0.282615      2.174390
  C      -7.309665      0.818982      0.987686
  N      -6.778799      0.617945     -0.201553
  C      -5.738407     -0.269378     -0.253136
  C      -5.125856     -0.545931     -1.500039
  C      -4.086196     -1.450299     -1.574180
  C      -3.621777     -2.114100     -0.413528
  C      -4.197836     -1.860606      0.815088
  C      -5.262651     -0.930298      0.924977
  C      -3.587537      6.503535      5.591374
  C      -3.369528      7.315873      4.310471
  C      -4.083100      6.749760      3.081765
  C      -5.589227      6.709190      3.180219
  N      -6.173474      7.421714      4.135038
  C      -7.526871      7.336165      4.250416
  N      -8.350931      6.603883      3.529835
  C      -7.781295      5.877258      2.518777
  C      -8.608729      5.075644      1.694168
  C      -8.054746      4.338887      0.668278
  C      -6.661474      4.368259      0.428796
  C      -5.830248      5.136159      1.220311
  C      -6.368735      5.906385      2.283869
  C      -6.085115      3.129996      7.671186
  C      -6.747284      4.496532      7.455490
  C      -8.276011      4.466724      7.468422
  C      -8.921078      3.878170      6.232912
  N      -8.147622      3.275209      5.340383
  C      -8.739185      2.744445      4.235440
  N     -10.016674      2.780652      3.919659
  C     -10.838254      3.415034      4.810971
  C     -12.222568      3.504853      4.526867
  C     -13.071361      4.131174      5.415619
  C     -12.573992      4.687991      6.616571
  C     -11.228674      4.616535      6.916993
  C     -10.331289      3.982305      6.022357
  H      -4.111644      1.344072      2.807062
  H      -5.260935      1.372067      4.141956
  H      -4.062882     -0.731383      5.077467
  H      -3.283424     -0.843462      3.487635
  H      -5.303572     -2.204972      3.438489
  H      -6.275041     -0.922215      4.191365
  H      -8.164754      1.498715      1.043518
  H      -5.506157     -0.033792     -2.384601
  H      -3.620254     -1.665478     -2.537452
  H      -2.806293     -2.834765     -0.495665
  H      -3.840410     -2.384276      1.702410
  H      -4.664370      6.365967      5.745242
  H      -3.216843      7.085631      6.453935
  H      -2.292505      7.389802      4.090042
  H      -3.728462      8.335978      4.510282
  H      -3.814724      7.353194      2.196731
  H      -3.713562      5.734652      2.864230
  H      -7.969188      7.942865      5.047913
  H      -9.678791      5.061742      1.899216
  H      -8.694694      3.722756      0.034024
  H      -6.243996      3.774051     -0.385943
  H      -4.757859      5.154732      1.022863
  H      -6.192550      2.833200      8.726831
  H      -6.609863      2.383861      7.057094
  H      -6.383470      5.200014      8.220496
  H      -6.428998      4.884860      6.479329
  H      -8.658221      3.928240      8.353869
  H      -8.646711      5.497689      7.580274
  H      -8.071021      2.218838      3.542477
  H     -12.584506      3.065497      3.596315
  H     -14.137688      4.199167      5.194515
  H     -13.260213      5.178804      7.307455
  H     -10.856352      5.051825      7.844762
  N      -5.334659      3.906037      4.624268
  H      -6.064737      4.264136      4.004757
97
Coordinates from ORCA-job orca E -6203.617385097432
  N      -3.301203      1.838625      4.712376
  Mo     -3.928139      3.486530      5.570655
  N      -4.650363      3.108917      7.352987
  C      -3.722486      2.775943      8.430012
  C      -2.452884      2.150702      7.864354
  N      -1.964300      2.945968      6.711103
  C      -1.129151      2.157096      5.775498
  C      -2.010648      1.212266      4.971880
  C      -1.286894      4.202379      7.105975
  C      -1.505160      5.209390      5.986530
  N      -2.921146      5.176650      5.617240
  H      -1.511618      0.967730      4.016510
  H      -2.146537      0.255777      5.506326
  H      -0.635704      2.867995      5.099399
  H      -0.345559      1.606977      6.322912
  H      -1.228296      6.218435      6.329934
  H      -0.865306      4.982318      5.116506
  H      -1.762179      4.573386      8.023496
  H      -0.217538      4.024249      7.311474
  H      -4.187325      2.056171      9.123615
  H      -3.484658      3.680700      9.023566
  H      -2.690871      1.146885      7.486813
  H      -1.670775      2.055394      8.637094
  C      -4.229477      1.059021      3.864765
  C      -4.148735     -0.463489      4.008111
  C      -5.434177     -1.127340      3.462286
  C      -5.896662     -0.572518      2.140412
  N      -6.934890      0.258617      2.180786
  C      -7.342081      0.807868      1.005173
  N      -6.802812      0.651605     -0.186877
  C      -5.735330     -0.201062     -0.256144
  C      -5.109590     -0.426417     -1.506620
  C      -4.042528     -1.296436     -1.598463
  C      -3.563091     -1.975543     -0.452936
  C      -4.151432     -1.770781      0.778831
  C      -5.243505     -0.875591      0.907191
  C      -3.570118      6.492898      5.537038
  C      -3.346571      7.249953      4.223560
  C      -4.068128      6.645879      3.018618
  C      -5.574359      6.634434      3.118005
  N      -6.144304      7.372174      4.062640
  C      -7.499973      7.320048      4.175104
  N      -8.339929      6.606631      3.454792
  C      -7.784667      5.858318      2.451358
  C      -8.630788      5.082728      1.621026
  C      -8.091684      4.327229      0.601206
  C      -6.694961      4.305067      0.378871
  C      -5.846958      5.045749      1.177266
  C      -6.369904      5.840469      2.229305
  C      -6.085057      3.138727      7.693679
  C      -6.749192      4.504840      7.482060
  C      -8.278095      4.470913      7.498839
  C      -8.932317      3.883176      6.268326
  N      -8.167051      3.271144      5.375084
  C      -8.765523      2.739951      4.274118
  N     -10.043137      2.786280      3.961318
  C     -10.857551      3.428215      4.854046
  C     -12.242166      3.525985      4.574158
  C     -13.084910      4.157195      5.465166
  C     -12.580585      4.711261      6.664731
  C     -11.234717      4.632921      6.960925
  C     -10.343138      3.994305      6.063400
  H      -4.068455      1.336072      2.806180
  H      -5.249040      1.365622      4.114362
  H      -4.059849     -0.747252      5.067944
  H      -3.261062     -0.854205      3.489195
  H      -5.274807     -2.213903      3.393417
  H      -6.254352     -0.953580      4.172493
  H      -8.215316      1.462217      1.075197
  H      -5.502452      0.095554     -2.380039
  H      -3.566190     -1.472904     -2.564321
  H      -2.726553     -2.669224     -0.549997
  H      -3.782481     -2.306054      1.654546
  H      -4.647064      6.375405      5.699253
  H      -3.188428      7.104203      6.374244
  H      -2.269145      7.304293      4.000483
  H      -3.695688      8.280614      4.381872
  H      -3.791371      7.211327      2.111519
  H      -3.714738      5.617498      2.840461
  H      -7.928583      7.939389      4.970167
  H      -9.702912      5.105095      1.816482
  H      -8.744376      3.735258     -0.042424
  H      -6.291552      3.691722     -0.428024
  H      -4.772456      5.026492      0.992111
  H      -6.190328      2.842510      8.750078
  H      -6.613466      2.392041      7.083266
  H      -6.392900      5.205372      8.253334
  H      -6.426822      4.900297      6.509947
  H      -8.653473      3.926467      8.384016
  H      -8.650318      5.500648      7.618612
  H      -8.102490      2.207298      3.581609
  H     -12.609522      3.087961      3.645172
  H     -14.151514      4.230981      5.247143
  H     -13.262234      5.205352      7.358277
  H     -10.857814      5.065624      7.888021
  N      -5.351957      3.885646      4.669504
  H      -6.137094      4.195591      4.093208
97
Coordinates from ORCA-job orca E -6203.618284017442
  N      -3.317827      1.850998      4.730619
  Mo     -3.944037      3.490706      5.602341
  N      -4.661085      3.117971      7.389428
  C      -3.739690      2.788262      8.474535
  C      -2.468223      2.162174      7.916076
  N      -1.985478      2.953032      6.758707
  C      -1.153304      2.164611      5.818726
  C      -2.033052      1.219655      5.014468
  C      -1.312708      4.215672      7.144491
  C      -1.521575      5.212406      6.012535
  N      -2.933394      5.177376      5.627885
  H      -1.518925      0.959880      4.072182
  H      -2.185918      0.272005      5.559433
  H      -0.664715      2.876693      5.139987
  H      -0.365432      1.614158      6.360600
  H      -1.247766      6.225026      6.348576
  H      -0.871070      4.976180      5.152753
  H      -1.793862      4.595784      8.055315
  H      -0.244120      4.042153      7.359137
  H      -4.210247      2.069596      9.165633
  H      -3.505095      3.693507      9.068433
  H      -2.701747      1.153863      7.548110
  H      -1.686047      2.076363      8.690107
  C      -4.231040      1.077660      3.859606
  C      -4.153066     -0.446346      3.986867
  C      -5.440321     -1.099736      3.432634
  C      -5.926071     -0.505752      2.136198
  N      -6.984159      0.297103      2.214846
  C      -7.415598      0.877936      1.062932
  N      -6.883826      0.777415     -0.138359
  C      -5.795039     -0.043125     -0.246315
  C      -5.173128     -0.204986     -1.508295
  C      -4.084072     -1.041854     -1.639016
  C      -3.578522     -1.750024     -0.522830
  C      -4.162810     -1.606853      0.719257
  C      -5.276397     -0.746045      0.887836
  C      -3.576366      6.491850      5.489739
  C      -3.326148      7.195689      4.151557
  C      -4.003760      6.526920      2.955373
  C      -5.512143      6.496317      3.008032
  N      -6.123111      7.247565      3.915525
  C      -7.481224      7.179617      3.982721
  N      -8.287788      6.444245      3.247137
  C      -7.688729      5.682744      2.279720
  C      -8.496614      4.885757      1.432408
  C      -7.912901      4.116729      0.447851
  C      -6.507830      4.100629      0.280445
  C      -5.697291      4.861258      1.098033
  C      -6.266607      5.672601      2.112003
  C      -6.096444      3.151994      7.730553
  C      -6.763112      4.520724      7.542937
  C      -8.292176      4.477367      7.571324
  C      -8.960167      3.908125      6.339778
  N      -8.204862      3.314275      5.425703
  C      -8.816071      2.796601      4.324783
  N     -10.097555      2.841812      4.029820
  C     -10.902784      3.464047      4.944780
  C     -12.291638      3.557688      4.685674
  C     -13.126296      4.166678      5.599527
  C     -12.608839      4.701920      6.802406
  C     -11.258501      4.628057      7.078448
  C     -10.374839      4.013081      6.156790
  H      -4.051943      1.363987      2.806504
  H      -5.254850      1.386487      4.095227
  H      -4.067638     -0.743173      5.042861
  H      -3.265085     -0.833378      3.466757
  H      -5.276817     -2.182671      3.324903
  H      -6.252358     -0.954916      4.157782
  H      -8.305381      1.506403      1.163411
  H      -5.586703      0.337809     -2.359318
  H      -3.610161     -1.169724     -2.613537
  H      -2.725205     -2.417234     -0.651493
  H      -3.773935     -2.164503      1.572192
  H      -4.655550      6.382947      5.635925
  H      -3.207911      7.133824      6.309428
  H      -2.243853      7.256078      3.957100
  H      -3.692679      8.227398      4.253239
  H      -3.706534      7.054136      2.031962
  H      -3.632183      5.496820      2.833419
  H      -7.943626      7.808431      4.750165
  H      -9.575858      4.901987      1.587705
  H      -8.534496      3.507793     -0.210301
  H      -6.071109      3.471974     -0.496262
  H      -4.615998      4.846006      0.957309
  H      -6.198546      2.840981      8.783356
  H      -6.629058      2.413629      7.113516
  H      -6.412255      5.209121      8.327462
  H      -6.443219      4.936821      6.578250
  H      -8.651963      3.910633      8.449454
  H      -8.670403      5.501443      7.719062
  H      -8.158048      2.279729      3.616500
  H     -12.669124      3.133733      3.754301
  H     -14.196292      4.236919      5.397478
  H     -13.284616      5.177696      7.514645
  H     -10.872144      5.045569      8.008603
  N      -5.384739      3.887891      4.732649
  H      -6.222196      4.145928      4.205955
97
Coordinates from ORCA-job orca E -6203.616350925633
  N      -3.311558      1.846345      4.710603
  Mo     -3.938771      3.497271      5.596652
  N      -4.671881      3.130883      7.368148
  C      -3.749932      2.796475      8.460340
  C      -2.471751      2.162668      7.916085
  N      -1.978404      2.948422      6.761919
  C      -1.150832      2.145824      5.827377
  C      -2.032370      1.205528      5.017293
  C      -1.298996      4.214637      7.142253
  C      -1.500813      5.209540      6.004304
  N      -2.913866      5.185112      5.617651
  H      -1.511415      0.937417      4.085865
  H      -2.198573      0.261393      5.566094
  H      -0.657184      2.855710      5.155635
  H      -0.370720      1.587049      6.371912
  H      -1.219173      6.222519      6.336762
  H      -0.849373      4.966481      5.147486
  H      -1.779455      4.603642      8.049805
  H      -0.231044      4.037044      7.359630
  H      -4.226061      2.075129      9.148736
  H      -3.520573      3.703278      9.059905
  H      -2.700430      1.149002      7.554459
  H      -1.700530      2.082923      8.700442
  C      -4.220872      1.082602      3.832976
  C      -4.138230     -0.442183      3.974244
  C      -5.424254     -1.113745      3.419431
  C      -5.931258     -0.541351      2.129037
  N      -7.015766      0.230287      2.200312
  C      -7.482894      0.788913      1.053651
  N      -6.955928      0.698188     -0.135424
  C      -5.833835     -0.088825     -0.234975
  C      -5.211005     -0.237618     -1.484384
  C      -4.089894     -1.042404     -1.608146
  C      -3.551739     -1.730154     -0.496791
  C      -4.135263     -1.598424      0.733029
  C      -5.280563     -0.769652      0.893858
  C      -3.534920      6.508691      5.478843
  C      -3.276576      7.202119      4.144349
  C      -3.976595      6.541045      2.960955
  C      -5.490712      6.540733      3.021682
  N      -6.090162      7.308210      3.923137
  C      -7.453371      7.257880      3.994256
  N      -8.269103      6.523269      3.266161
  C      -7.680359      5.741902      2.305655
  C      -8.496876      4.935586      1.467596
  C      -7.920136      4.143186      0.492309
  C      -6.518208      4.122113      0.323466
  C      -5.700943      4.891135      1.132675
  C      -6.258843      5.718073      2.137108
  C      -6.108805      3.165716      7.708360
  C      -6.781283      4.537055      7.524618
  C      -8.310111      4.480380      7.552013
  C      -8.976799      3.916610      6.312663
  N      -8.227068      3.345814      5.386940
  C      -8.842152      2.838378      4.279134
  N     -10.116544      2.868721      3.989547
  C     -10.915930      3.461158      4.918059
  C     -12.298152      3.534778      4.667748
  C     -13.127126      4.115605      5.596424
  C     -12.610292      4.640654      6.806607
  C     -11.265155      4.585534      7.074308
  C     -10.387160      4.001119      6.137152
  H      -4.030363      1.368098      2.776509
  H      -5.254851      1.400778      4.065705
  H      -4.051694     -0.721322      5.030926
  H      -3.245006     -0.830771      3.467785
  H      -5.246800     -2.192489      3.311841
  H      -6.234034     -0.980608      4.139134
  H      -8.398073      1.392388      1.148306
  H      -5.651022      0.288252     -2.332203
  H      -3.615211     -1.161085     -2.573417
  H      -2.674247     -2.373115     -0.620924
  H      -3.720961     -2.141157      1.582544
  H      -4.618667      6.416832      5.637285
  H      -3.147456      7.149300      6.288177
  H      -2.188113      7.243122      3.942000
  H      -3.623775      8.240417      4.244558
  H      -3.671331      7.051481      2.031006
  H      -3.625140      5.503204      2.845008
  H      -7.908706      7.900428      4.756298
  H      -9.575421      4.960293      1.624316
  H      -8.541479      3.514577     -0.157663
  H      -6.090862      3.476925     -0.445197
  H      -4.621956      4.867920      0.992812
  H      -6.213970      2.848742      8.762190
  H      -6.637276      2.425962      7.088332
  H      -6.436060      5.224232      8.317805
  H      -6.461288      4.961054      6.559126
  H      -8.655286      3.900587      8.425607
  H      -8.699245      5.496545      7.713443
  H      -8.191697      2.343772      3.559498
  H     -12.676132      3.119639      3.731780
  H     -14.192676      4.171459      5.401013
  H     -13.282178      5.094021      7.530479
  H     -10.879281      4.994386      8.009816
  N      -5.401477      3.896732      4.709218
  H      -6.335317      4.038344      4.303663
97
Coordinates from ORCA-job orca E -6203.613940793687
  N      -3.327258      1.830030      4.718677
  Mo     -3.959957      3.484603      5.592022
  N      -4.696415      3.130319      7.365224
  C      -3.771324      2.807583      8.465426
  C      -2.488053      2.170686      7.931663
  N      -1.995446      2.942405      6.762080
  C      -1.167806      2.130355      5.831713
  C      -2.053129      1.181622      5.038997
  C      -1.316675      4.212621      7.130079
  C      -1.518178      5.199368      5.991593
  N      -2.932628      5.173674      5.597011
  H      -1.530848      0.891651      4.114686
  H      -2.226359      0.246613      5.603463
  H      -0.678248      2.838355      5.147865
  H      -0.378008      1.575652      6.375760
  H      -1.235808      6.214566      6.320161
  H      -0.864267      4.952371      5.138542
  H      -1.798840      4.611297      8.032139
  H      -0.250355      4.038358      7.352057
  H      -4.242086      2.092613      9.161021
  H      -3.546269      3.715348      9.055117
  H      -2.714063      1.155183      7.589335
  H      -1.721360      2.103311      8.714392
  C      -4.220793      1.067545      3.828949
  C      -4.138802     -0.456130      3.964746
  C      -5.404237     -1.159781      3.380851
  C      -5.888043     -0.593385      2.094218
  N      -6.976532      0.158779      2.183613
  C      -7.415092      0.721387      1.045084
  N      -6.846451      0.650064     -0.153534
  C      -5.720880     -0.117202     -0.273042
  C      -5.059319     -0.240501     -1.535729
  C      -3.939191     -1.025947     -1.683047
  C      -3.427196     -1.718722     -0.582492
  C      -4.045501     -1.611600      0.661743
  C      -5.197063     -0.801104      0.846663
  C      -3.527820      6.516993      5.435458
  C      -3.259873      7.192705      4.085284
  C      -3.978378      6.528144      2.915670
  C      -5.489034      6.554266      3.003378
  N      -6.056929      7.338230      3.907153
  C      -7.415699      7.301510      4.008078
  N      -8.253299      6.560841      3.313194
  C      -7.697185      5.765413      2.351197
  C      -8.536193      4.951622      1.547492
  C      -7.991902      4.140925      0.569224
  C      -6.597217      4.106446      0.366303
  C      -5.757271      4.877738      1.144327
  C      -6.284397      5.727871      2.147396
  C      -6.128115      3.162145      7.714729
  C      -6.790084      4.537213      7.524031
  C      -8.325092      4.487558      7.562980
  C      -9.009365      3.913458      6.329000
  N      -8.275214      3.312106      5.390833
  C      -8.912273      2.805425      4.291349
  N     -10.193898      2.863825      4.018378
  C     -10.977661      3.488835      4.958344
  C     -12.366889      3.606286      4.723640
  C     -13.181005      4.228329      5.662071
  C     -12.640336      4.748706      6.867073
  C     -11.287710      4.648466      7.119644
  C     -10.424859      4.026577      6.171444
  H      -4.007974      1.343959      2.779934
  H      -5.263498      1.393901      4.050329
  H      -4.072763     -0.724832      5.021630
  H      -3.231210     -0.838614      3.473075
  H      -5.205505     -2.241575      3.255745
  H      -6.234372     -1.046019      4.095373
  H      -8.326609      1.313280      1.157046
  H      -5.480159      0.289741     -2.374478
  H      -3.438708     -1.124688     -2.659444
  H      -2.547821     -2.346930     -0.724784
  H      -3.650990     -2.160517      1.502050
  H      -4.613914      6.448420      5.601624
  H      -3.124301      7.163768      6.234778
  H      -2.172733      7.216052      3.877427
  H      -3.592748      8.236970      4.172131
  H      -3.674313      7.017965      1.969688
  H      -3.650100      5.482985      2.811714
  H      -7.846344      7.955344      4.771631
  H      -9.605406      4.981974      1.733225
  H      -8.626546      3.494683     -0.051561
  H      -6.194736      3.441568     -0.401332
  H      -4.684116      4.838340      0.983740
  H      -6.236357      2.848756      8.766298
  H      -6.658737      2.424456      7.096330
  H      -6.435981      5.230825      8.308532
  H      -6.471703      4.952491      6.553938
  H      -8.671211      3.916024      8.449546
  H      -8.708099      5.512465      7.720334
  H      -8.271453      2.290225      3.563360
  H     -12.762474      3.194550      3.791417
  H     -14.252102      4.322145      5.478675
  H     -13.301951      5.234100      7.598553
  H     -10.883821      5.055211      8.050673
  N      -5.383091      3.856388      4.705932
  H      -6.353607      3.937306      4.406877
97
Coordinates from ORCA-job orca E -6203.615334892122
  N      -3.310188      1.849510      4.754270
  Mo     -3.950545      3.482979      5.619690
  N      -4.671233      3.118205      7.400199
  C      -3.752922      2.810131      8.498700
  C      -2.469141      2.192878      7.961005
  N      -1.986754      2.962202      6.786821
  C      -1.157009      2.168720      5.856242
  C      -2.030689      1.215405      5.068903
  C      -1.319370      4.230613      7.150585
  C      -1.528006      5.212825      6.012966
  N      -2.941566      5.173994      5.619905
  H      -1.502306      0.927087      4.139507
  H      -2.193556      0.284711      5.635258
  H      -0.674865      2.876783      5.170339
  H      -0.366822      1.629529      6.395617
  H      -1.255967      6.227147      6.341329
  H      -0.872395      4.972995      5.157906
  H      -1.805109      4.622392      8.053720
  H      -0.251870      4.064025      7.372653
  H      -4.218573      2.095291      9.193306
  H      -3.535960      3.717008      9.080807
  H      -2.689077      1.178422      7.619754
  H      -1.695846      2.134607      8.737446
  C      -4.201520      1.060092      3.863806
  C      -4.108628     -0.464986      3.990332
  C      -5.369060     -1.159105      3.422657
  C      -5.877622     -0.569769      2.126489
  N      -6.959987      0.183319      2.226688
  C      -7.434934      0.766019      1.081447
  N      -6.916162      0.715901     -0.136357
  C      -5.808695     -0.049638     -0.269770
  C      -5.212454     -0.148739     -1.553176
  C      -4.107320     -0.935111     -1.717918
  C      -3.544301     -1.654984     -0.613642
  C      -4.103994     -1.570629      0.651776
  C      -5.235899     -0.758549      0.855394
  C      -3.563168      6.504732      5.449948
  C      -3.316757      7.177940      4.092683
  C      -4.011624      6.494916      2.916470
  C      -5.513332      6.478856      2.990573
  N      -6.100789      7.243065      3.895573
  C      -7.452742      7.178628      3.987287
  N      -8.274981      6.437484      3.281207
  C      -7.698685      5.667150      2.317232
  C      -8.523162      4.869930      1.501227
  C      -7.966233      4.095105      0.516254
  C      -6.563616      4.064197      0.319100
  C      -5.734404      4.819566      1.110248
  C      -6.283624      5.647961      2.120952
  C      -6.100325      3.136105      7.744420
  C      -6.763560      4.500535      7.555193
  C      -8.292101      4.453984      7.577092
  C      -8.955360      3.896450      6.337101
  N      -8.198528      3.292316      5.429047
  C      -8.812705      2.797992      4.320710
  N     -10.098842      2.883289      4.008910
  C     -10.905859      3.518813      4.918237
  C     -12.300330      3.667208      4.639414
  C     -13.134367      4.291783      5.545754
  C     -12.611909      4.785579      6.760271
  C     -11.255887      4.657654      7.055294
  C     -10.372284      4.031283      6.139896
  H      -3.994445      1.335421      2.822842
  H      -5.233394      1.365824      4.076857
  H      -4.037403     -0.752309      5.051667
  H      -3.202859     -0.837639      3.485583
  H      -5.168915     -2.239444      3.300367
  H      -6.190067     -1.050002      4.159588
  H      -8.337084      1.352353      1.204053
  H      -5.670183      0.401313     -2.392852
  H      -3.652620     -1.016210     -2.709998
  H      -2.675601     -2.284985     -0.770925
  H      -3.673213     -2.139451      1.493043
  H      -4.639122      6.415056      5.606644
  H      -3.176507      7.161867      6.251769
  H      -2.242546      7.228422      3.894697
  H      -3.675933      8.210036      4.173354
  H      -3.719750      6.995290      1.977997
  H      -3.659962      5.458370      2.811237
  H      -7.898924      7.820922      4.748712
  H      -9.594902      4.890123      1.682677
  H      -8.597237      3.475735     -0.113807
  H      -6.147897      3.423081     -0.456331
  H      -4.653393      4.790298      0.951745
  H      -6.207153      2.819948      8.790942
  H      -6.624868      2.401091      7.119932
  H      -6.415375      5.185257      8.341196
  H      -6.444858      4.920605      6.596948
  H      -8.656534      3.882363      8.451546
  H      -8.670793      5.476087      7.729657
  H      -8.149990      2.272350      3.621577
  H     -12.680602      3.271981      3.698684
  H     -14.208351      4.407079      5.328421
  H     -13.287290      5.271479      7.466125
  H     -10.866852      5.046118      7.994536
  N      -5.395815      3.829992      4.795884
  H      -6.369677      3.932113      4.435608
97
Coordinates from ORCA-job orca E -6203.614696236383
  N      -3.319683      1.847893      4.742596
  Mo     -3.941676      3.489197      5.624424
  N      -4.654875      3.118422      7.409764
  C      -3.734169      2.796637      8.498703
  C      -2.459675      2.172880      7.948660
  N      -1.981007      2.949251      6.782766
  C      -1.160213      2.157417      5.838950
  C      -2.043972      1.212818      5.047854
  C      -1.306063      4.211790      7.154467
  C      -1.516617      5.205018      6.021212
  N      -2.928803      5.178891      5.632606
  H      -1.523431      0.925803      4.115695
  H      -2.209186      0.281332      5.610558
  H      -0.679817      2.867724      5.153558
  H      -0.366896      1.610107      6.371835
  H      -1.238373      6.215234      6.356324
  H      -0.866796      4.969104      5.161058
  H      -1.785594      4.595753      8.063536
  H      -0.238664      4.037418      7.371816
  H      -4.202959      2.077096      9.186350
  H      -3.508353      3.702556      9.095440
  H      -2.685651      1.156753      7.591573
  H      -1.675552      2.099875      8.731290
  C      -4.221564      1.068184      3.854434
  C      -4.137563     -0.451781      3.991411
  C      -5.400508     -1.122689      3.436501
  C      -5.934443     -0.530486      2.143448
  N      -7.057200      0.211599      2.230942
  C      -7.551322      0.785467      1.085741
  N      -7.022767      0.742058     -0.116268
  C      -5.868637     -0.008411     -0.234871
  C      -5.236440     -0.102708     -1.498893
  C      -4.079176     -0.876062     -1.645077
  C      -3.530135     -1.584232     -0.539792
  C      -4.119904     -1.503767      0.703739
  C      -5.287191     -0.708141      0.888736
  C      -3.561275      6.491910      5.472071
  C      -3.311801      7.167980      4.118062
  C      -3.989184      6.481188      2.929282
  C      -5.498675      6.454353      2.974935
  N      -6.116449      7.216012      3.877745
  C      -7.480347      7.143186      3.944713
  N      -8.284805      6.395362      3.214971
  C      -7.677699      5.625444      2.250807
  C      -8.486446      4.820554      1.408488
  C      -7.897616      4.050556      0.423594
  C      -6.481550      4.042492      0.250815
  C      -5.670896      4.809860      1.069039
  C      -6.248363      5.620701      2.081395
  C      -6.093358      3.149480      7.739481
  C      -6.752154      4.527703      7.543752
  C      -8.283533      4.491598      7.559022
  C      -8.950849      3.938972      6.321745
  N      -8.205253      3.351823      5.400083
  C      -8.825708      2.843995      4.297596
  N     -10.104114      2.893466      4.007472
  C     -10.900538      3.508751      4.929952
  C     -12.284706      3.605521      4.674054
  C     -13.107483      4.203985      5.594892
  C     -12.583856      4.725873      6.802477
  C     -11.237365      4.648656      7.075371
  C     -10.363834      4.044757      6.144836
  H      -4.020778      1.346149      2.806414
  H      -5.241593      1.373617      4.063860
  H      -4.062995     -0.741450      5.054888
  H      -3.244024     -0.831668      3.488883
  H      -5.204343     -2.194648      3.315861
  H      -6.204173     -1.013542      4.172102
  H      -8.497030      1.355805      1.198604
  H      -5.688030      0.435580     -2.340172
  H      -3.593439     -0.954360     -2.620063
  H      -2.634628     -2.202037     -0.683484
  H      -3.695240     -2.060668      1.546747
  H      -4.635033      6.390663      5.625954
  H      -3.181261      7.145630      6.277897
  H      -2.231966      7.225585      3.927419
  H      -3.680495      8.202630      4.200651
  H      -3.686954      6.984780      1.998645
  H      -3.621924      5.444318      2.826412
  H      -7.948409      7.775785      4.708317
  H      -9.572105      4.834312      1.570630
  H      -8.515049      3.430398     -0.226668
  H      -6.044502      3.416514     -0.526236
  H      -4.585002      4.807026      0.927172
  H      -6.218279      2.830281      8.788124
  H      -6.613787      2.414129      7.108984
  H      -6.410670      5.208911      8.334393
  H      -6.419489      4.948908      6.585242
  H      -8.645831      3.916655      8.430214
  H      -8.665441      5.512065      7.718105
  H      -8.174478      2.330705      3.584831
  H     -12.666292      3.191018      3.738767
  H     -14.173971      4.277936      5.395408
  H     -13.251568      5.194039      7.521162
  H     -10.847980      5.054049      8.009807
  N      -5.485991      3.842704      4.800072
  H      -6.450158      3.930338      4.458039
97
Coordinates from ORCA-job orca E -6203.611474234427
  N      -3.327068      1.862209      4.704837
  Mo     -3.938866      3.514453      5.589656
  N      -4.672163      3.136817      7.365080
  C      -3.761204      2.806205      8.464099
  C      -2.484112      2.173373      7.924922
  N      -1.993926      2.954074      6.766253
  C      -1.171087      2.156273      5.824553
  C      -2.058147      1.218315      5.020516
  C      -1.314555      4.213699      7.154456
  C      -1.510231      5.215571      6.025967
  N      -2.920980      5.196457      5.624080
  H      -1.535134      0.932310      4.096772
  H      -2.238334      0.283826      5.579973
  H      -0.679523      2.867174      5.149164
  H      -0.385825      1.596022      6.361265
  H      -1.229409      6.224000      6.372317
  H      -0.853815      4.984848      5.168453
  H      -1.800819      4.594153      8.062697
  H      -0.248228      4.034801      7.381465
  H      -4.240613      2.083277      9.146191
  H      -3.534635      3.713474      9.068400
  H      -2.712701      1.155360      7.562533
  H      -1.706517      2.093760      8.714105
  C      -4.214394      1.101833      3.813181
  C      -4.134772     -0.410079      3.952899
  C      -5.400344     -1.091656      3.394369
  C      -5.932274     -0.536383      2.107185
  N      -7.020748      0.192724      2.175423
  C      -7.484576      0.723395      1.034024
  N      -6.967470      0.647190     -0.145047
  C      -5.840185     -0.094321     -0.240924
  C      -5.215245     -0.224867     -1.477123
  C      -4.087071     -0.987267     -1.593792
  C      -3.553371     -1.646045     -0.488277
  C      -4.135416     -1.529829      0.726553
  C      -5.287853     -0.743879      0.881743
  C      -3.534406      6.510768      5.468509
  C      -3.257184      7.188175      4.130257
  C      -3.936233      6.510845      2.945348
  C      -5.447507      6.509258      2.987874
  N      -6.058632      7.282684      3.880818
  C      -7.419660      7.220918      3.941752
  N      -8.221697      6.463445      3.215279
  C      -7.619823      5.681650      2.260672
  C      -8.423097      4.855958      1.422166
  C      -7.838390      4.072609      0.447722
  C      -6.437579      4.079038      0.281498
  C      -5.632312      4.862998      1.095434
  C      -6.200990      5.678782      2.098337
  C      -6.112913      3.164417      7.687019
  C      -6.790742      4.531703      7.519043
  C      -8.321889      4.463654      7.542152
  C      -9.013451      3.925971      6.304377
  N      -8.299636      3.372410      5.338407
  C      -8.951673      2.882446      4.237742
  N     -10.225852      2.917788      3.989185
  C     -10.988781      3.498236      4.955573
  C     -12.367756      3.583264      4.744059
  C     -13.161569      4.150686      5.708705
  C     -12.609711      4.649039      6.918000
  C     -11.267435      4.583143      7.147711
  C     -10.423630      4.013802      6.171712
  H      -4.001245      1.376837      2.762777
  H      -5.233472      1.422354      4.019603
  H      -4.060785     -0.687888      5.012750
  H      -3.238455     -0.791903      3.455593
  H      -5.203053     -2.158437      3.282446
  H      -6.200167     -0.977187      4.114167
  H      -8.403922      1.291864      1.128214
  H      -5.652084      0.276794     -2.320523
  H      -3.610459     -1.092315     -2.547481
  H      -2.667059     -2.256553     -0.607262
  H      -3.721319     -2.049699      1.571499
  H      -4.617715      6.429076      5.609725
  H      -3.154426      7.147259      6.275603
  H      -2.167495      7.226301      3.947875
  H      -3.610222      8.230855      4.210020
  H      -3.621329      7.003332      2.009198
  H      -3.583045      5.466136      2.854116
  H      -7.885893      7.866844      4.697636
  H      -9.498663      4.860951      1.581006
  H      -8.451041      3.433077     -0.199062
  H      -6.003014      3.442373     -0.486785
  H      -4.556841      4.867010      0.958829
  H      -6.234084      2.830322      8.727003
  H      -6.630706      2.440465      7.048479
  H      -6.453850      5.201411      8.323374
  H      -6.468866      4.977274      6.573011
  H      -8.657080      3.862467      8.401971
  H      -8.718849      5.469944      7.732033
  H      -8.325216      2.397685      3.483856
  H     -12.772198      3.188506      3.807514
  H     -14.224659      4.217251      5.543472
  H     -13.255517      5.090959      7.670759
  H     -10.854796      4.970609      8.082791
  N      -5.414632      3.869785      4.778385
  H      -6.379321      3.965619      4.494806
97
Coordinates from ORCA-job orca E -6203.614452312047
  N      -3.306605      1.842347      4.717037
  Mo     -3.944263      3.489385      5.587536
  N      -4.685909      3.118571      7.361736
  C      -3.784085      2.803620      8.471207
  C      -2.497662      2.178204      7.942372
  N      -2.005835      2.954903      6.777481
  C      -1.166215      2.161657      5.850265
  C      -2.034448      1.205623      5.046418
  C      -1.339213      4.224436      7.156981
  C      -1.529382      5.213247      6.018062
  N      -2.936941      5.178437      5.608619
  H      -1.498396      0.915528      4.124789
  H      -2.211685      0.270184      5.613618
  H      -0.674872      2.874983      5.171374
  H      -0.378847      1.615890      6.400089
  H      -1.258324      6.226932      6.356493
  H      -0.863150      4.978772      5.168428
  H      -1.836625      4.611358      8.058036
  H      -0.273781      4.055230      7.393086
  H      -4.262166      2.083943      9.159567
  H      -3.568680      3.712963      9.063918
  H      -2.715468      1.160984      7.591492
  H      -1.730669      2.113742      8.726935
  C      -4.187279      1.069249      3.815565
  C      -4.103598     -0.461942      3.951129
  C      -5.370467     -1.164433      3.374092
  C      -5.873463     -0.585378      2.086152
  N      -6.979010      0.145755      2.179853
  C      -7.435174      0.706930      1.039789
  N      -6.876753      0.656307     -0.167464
  C      -5.728273     -0.089856     -0.290407
  C      -5.081484     -0.188128     -1.556257
  C      -3.943305     -0.951942     -1.703419
  C      -3.397347     -1.650602     -0.602498
  C      -4.005060     -1.565994      0.646081
  C      -5.183005     -0.773421      0.832003
  C      -3.551294      6.504825      5.433907
  C      -3.280858      7.172680      4.086062
  C      -3.966334      6.482890      2.913622
  C      -5.470828      6.479670      2.970267
  N      -6.068803      7.250050      3.857731
  C      -7.419308      7.189613      3.927908
  N      -8.228131      6.442371      3.214669
  C      -7.638286      5.665628      2.267173
  C      -8.445828      4.852138      1.441661
  C      -7.871707      4.065218      0.470859
  C      -6.479268      4.054383      0.295924
  C      -5.669953      4.827221      1.094310
  C      -6.228577      5.651235      2.094996
  C      -6.123352      3.140378      7.689482
  C      -6.794164      4.506584      7.513575
  C      -8.326710      4.463986      7.551737
  C      -9.051600      3.925491      6.331666
  N      -8.360108      3.325372      5.361565
  C      -9.047810      2.838364      4.284510
  N     -10.343281      2.927374      4.058331
  C     -11.083305      3.560861      5.029161
  C     -12.485303      3.710854      4.843693
  C     -13.257191      4.335109      5.815382
  C     -12.661057      4.824084      7.002980
  C     -11.295995      4.694358      7.207137
  C     -10.475175      4.068468      6.223794
  H      -3.959583      1.348647      2.767906
  H      -5.226689      1.392469      4.016928
  H      -4.040130     -0.744925      5.010284
  H      -3.185146     -0.838634      3.452838
  H      -5.163505     -2.246112      3.250612
  H      -6.198272     -1.062698      4.099438
  H      -8.360168      1.280334      1.149489
  H      -5.527792      0.345319     -2.396556
  H      -3.457713     -1.030254     -2.681674
  H      -2.498842     -2.265090     -0.744972
  H      -3.586109     -2.117825      1.487519
  H      -4.637340      6.426249      5.572652
  H      -3.171903      7.154682      6.238339
  H      -2.195432      7.212410      3.898488
  H      -3.632937      8.209780      4.156490
  H      -3.659484      6.968643      1.968578
  H      -3.617874      5.442048      2.828702
  H      -7.876427      7.838764      4.677776
  H      -9.515750      4.866888      1.606430
  H      -8.489723      3.431473     -0.166963
  H      -6.051349      3.409582     -0.470923
  H      -4.595771      4.816248      0.947804
  H      -6.236365      2.817165      8.738579
  H      -6.646781      2.405882      7.057608
  H      -6.443160      5.185361      8.310155
  H      -6.473266      4.938457      6.559478
  H      -8.673740      3.880907      8.426064
  H      -8.693811      5.487402      7.730799
  H      -8.439889      2.316888      3.533395
  H     -12.923556      3.320899      3.923373
  H     -14.336567      4.451013      5.669439
  H     -13.286863      5.308921      7.760517
  H     -10.849032      5.077668      8.126019
  N      -5.375025      3.830035      4.781833
  H      -6.367973      3.919048      4.466007
97
Coordinates from ORCA-job orca E -6203.613427157363
  N      -3.320498      1.841416      4.752145
  Mo     -3.947956      3.482064      5.636115
  N      -4.661490      3.111678      7.420787
  C      -3.737995      2.797929      8.508233
  C      -2.459653      2.175246      7.959630
  N      -1.986988      2.952060      6.790871
  C      -1.161080      2.164713      5.848059
  C      -2.037637      1.214377      5.058460
  C      -1.317675      4.221748      7.158038
  C      -1.534253      5.214307      6.027307
  N      -2.945651      5.180054      5.644644
  H      -1.512207      0.931200      4.127952
  H      -2.197108      0.281170      5.620513
  H      -0.686164      2.879869      5.164226
  H      -0.362098      1.621812      6.379847
  H      -1.260900      6.226177      6.361407
  H      -0.885642      4.983050      5.166564
  H      -1.796875      4.605305      8.066624
  H      -0.250787      4.052121      7.374002
  H      -4.204262      2.079711      9.200211
  H      -3.514675      3.704521      9.097523
  H      -2.678406      1.160701      7.609685
  H      -1.679453      2.111568      8.734624
  C      -4.215337      1.058662      3.857566
  C      -4.120928     -0.468303      3.992329
  C      -5.378163     -1.160665      3.433519
  C      -5.901296     -0.570729      2.145727
  N      -7.011319      0.149126      2.265042
  C      -7.517578      0.732790      1.129553
  N      -6.993848      0.713410     -0.099897
  C      -5.852556     -0.014507     -0.252462
  C      -5.244549     -0.076671     -1.545372
  C      -4.108759     -0.826415     -1.729126
  C      -3.534938     -1.549098     -0.637300
  C      -4.103633     -1.499275      0.639515
  C      -5.260115     -0.724412      0.861603
  C      -3.587193      6.499497      5.480096
  C      -3.344083      7.176299      4.118059
  C      -4.020046      6.474247      2.933543
  C      -5.530761      6.426224      2.979427
  N      -6.161088      7.176983      3.877786
  C      -7.522832      7.082111      3.943363
  N      -8.315378      6.321937      3.217133
  C      -7.696009      5.563032      2.257464
  C      -8.486870      4.741181      1.421418
  C      -7.881918      3.973355      0.439064
  C      -6.468010      3.989531      0.259004
  C      -5.673657      4.773720      1.069918
  C      -6.267367      5.580386      2.085798
  C      -6.097968      3.135888      7.753808
  C      -6.742884      4.521240      7.571181
  C      -8.270214      4.499844      7.584258
  C      -8.924395      3.967306      6.334225
  N      -8.158788      3.388073      5.415035
  C      -8.767299      2.899711      4.301697
  N     -10.056059      2.968052      3.998307
  C     -10.872460      3.580991      4.918953
  C     -12.268984      3.705882      4.647596
  C     -13.110145      4.306629      5.567849
  C     -12.595901      4.798552      6.786619
  C     -11.236666      4.693577      7.074167
  C     -10.345570      4.090609      6.144242
  H      -4.008317      1.342054      2.808123
  H      -5.250898      1.365073      4.069148
  H      -4.040829     -0.756069      5.053727
  H      -3.220473     -0.839565      3.486232
  H      -5.169790     -2.234320      3.307211
  H      -6.193850     -1.063852      4.173385
  H      -8.443521      1.283198      1.264817
  H      -5.712381      0.470008     -2.373938
  H      -3.647038     -0.879149     -2.727140
  H      -2.652471     -2.149742     -0.809161
  H      -3.663522     -2.066740      1.469979
  H      -4.665768      6.394069      5.636664
  H      -3.207205      7.164651      6.287872
  H      -2.262717      7.241378      3.921761
  H      -3.720918      8.206041      4.197204
  H      -3.724466      6.976280      1.995803
  H      -3.643034      5.443710      2.836220
  H      -8.002019      7.709660      4.700905
  H      -9.571605      4.733898      1.585406
  H      -8.487258      3.334751     -0.204701
  H      -6.017397      3.362928     -0.519212
  H      -4.583340      4.787648      0.921972
  H      -6.225253      2.806542      8.802571
  H      -6.624090      2.404362      7.115734
  H      -6.396049      5.197665      8.371764
  H      -6.404771      4.950989      6.612447
  H      -8.647276      3.917085      8.449423
  H      -8.642220      5.524789      7.753740
  H      -8.104827      2.397630      3.593089
  H     -12.642997      3.313685      3.702767
  H     -14.184004      4.402581      5.354647
  H     -13.274065      5.267229      7.504364
  H     -10.854530      5.078969      8.018124
  N      -5.505346      3.812577      4.824481
  H      -6.506368      3.882755      4.571111
97
Coordinates from ORCA-job orca E -6203.614713610529
  N      -3.320115      1.862930      4.718181
  Mo     -3.938001      3.508430      5.601140
  N      -4.670615      3.126281      7.375472
  C      -3.759862      2.800392      8.476347
  C      -2.480427      2.172852      7.939040
  N      -1.992791      2.954706      6.778750
  C      -1.165870      2.164806      5.836333
  C      -2.045489      1.222491      5.035205
  C      -1.319593      4.215785      7.166763
  C      -1.515443      5.216638      6.036994
  N      -2.927876      5.193104      5.633487
  H      -1.517528      0.934383      4.108376
  H      -2.219916      0.289668      5.598654
  H      -0.678622      2.879364      5.160359
  H      -0.377764      1.610496      6.371470
  H      -1.237759      6.225113      6.383375
  H      -0.855349      4.987103      5.180667
  H      -1.809670      4.596085      8.073380
  H      -0.252782      4.040911      7.396013
  H      -4.236040      2.079683      9.159517
  H      -3.535142      3.705616      9.075822
  H      -2.704584      1.157028      7.582225
  H      -1.705535      2.099921      8.726952
  C      -4.203921      1.091328      3.822410
  C      -4.114058     -0.422644      3.966258
  C      -5.376376     -1.121820      3.420432
  C      -5.934965     -0.554710      2.133940
  N      -7.076449      0.168103      2.219159
  C      -7.590913      0.721636      1.075597
  N      -7.080139      0.670919     -0.118678
  C      -5.911765     -0.057301     -0.232157
  C      -5.289231     -0.154954     -1.487922
  C      -4.109450     -0.906495     -1.627990
  C      -3.528468     -1.588454     -0.524265
  C      -4.107579     -1.503023      0.710129
  C      -5.295872     -0.732128      0.888319
  C      -3.553107      6.509075      5.469388
  C      -3.279058      7.186519      4.119266
  C      -3.944737      6.490566      2.934986
  C      -5.452577      6.467263      2.976750
  N      -6.071052      7.237085      3.870501
  C      -7.434410      7.164899      3.935331
  N      -8.234616      6.402190      3.216462
  C      -7.628029      5.626348      2.260572
  C      -8.430579      4.805077      1.431978
  C      -7.842849      4.035146      0.457325
  C      -6.430587      4.042483      0.278430
  C      -5.624148      4.820100      1.082743
  C      -6.201625      5.630291      2.088895
  C      -6.111056      3.151466      7.689918
  C      -6.772024      4.523275      7.526953
  C      -8.302313      4.471594      7.544640
  C      -8.983154      3.953162      6.299920
  N      -8.256887      3.415274      5.347529
  C      -8.895864      2.935873      4.243325
  N     -10.171725      2.971142      3.977696
  C     -10.948436      3.540848      4.929515
  C     -12.329495      3.628650      4.697567
  C     -13.133718      4.182298      5.647026
  C     -12.593905      4.664730      6.861508
  C     -11.249171      4.595464      7.110773
  C     -10.394468      4.040810      6.149530
  H      -3.988942      1.361250      2.777557
  H      -5.225230      1.403349      4.024076
  H      -4.032835     -0.699898      5.027041
  H      -3.218369     -0.796562      3.469040
  H      -5.156396     -2.196349      3.304621
  H      -6.183948     -1.024774      4.152396
  H      -8.550598      1.278687      1.187807
  H      -5.763589      0.362741     -2.328267
  H      -3.626447     -0.987188     -2.597886
  H      -2.609294     -2.187580     -0.661027
  H      -3.656211     -2.038103      1.552649
  H      -4.631678      6.416661      5.609603
  H      -3.180860      7.157485      6.278381
  H      -2.196105      7.236941      3.936042
  H      -3.644198      8.224659      4.193165
  H      -3.633566      6.981841      1.995199
  H      -3.580476      5.450273      2.853125
  H      -7.904481      7.807339      4.689011
  H      -9.509686      4.803140      1.597592
  H      -8.456194      3.402987     -0.180260
  H      -5.992714      3.413905     -0.490469
  H      -4.543076      4.827258      0.937733
  H      -6.243132      2.813158      8.721204
  H      -6.627064      2.435312      7.045644
  H      -6.428039      5.178491      8.329574
  H      -6.443328      4.972169      6.589916
  H      -8.648883      3.868862      8.394576
  H      -8.692737      5.476235      7.741051
  H      -8.258656      2.454508      3.501692
  H     -12.723246      3.246044      3.756850
  H     -14.199055      4.252539      5.465960
  H     -13.248805      5.098640      7.604940
  H     -10.847861      4.971993      8.050104
  N      -5.446978      3.849974      4.796138
  H      -6.437405      3.912472      4.571658
97
Coordinates from ORCA-job orca E -6203.614808859688
  N      -3.300843      1.848094      4.708096
  Mo     -3.931578      3.499176      5.574480
  N      -4.687994      3.124610      7.341116
  C      -3.799337      2.809217      8.458301
  C      -2.511793      2.181721      7.941095
  N      -2.010201      2.955301      6.780661
  C      -1.168891      2.161335      5.859945
  C      -2.035300      1.208931      5.051710
  C      -1.340567      4.221333      7.164411
  C      -1.516935      5.213992      6.024903
  N      -2.921817      5.188317      5.606046
  H      -1.493630      0.913764      4.139017
  H      -2.220436      0.279794      5.620219
  H      -0.671677      2.869348      5.186190
  H      -0.390507      1.615740      6.413037
  H      -1.244388      6.224891      6.368551
  H      -0.845332      4.979828      5.179703
  H      -1.842700      4.609057      8.061778
  H      -0.277832      4.045679      7.408511
  H      -4.286142      2.092151      9.141653
  H      -3.587148      3.718770      9.051789
  H      -2.731132      1.162416      7.588738
  H      -1.746529      2.116309      8.732908
  C      -4.179553      1.078765      3.798310
  C      -4.110617     -0.445984      3.942831
  C      -5.372935     -1.132178      3.360744
  C      -5.876743     -0.559539      2.070151
  N      -6.972894      0.163740      2.144851
  C      -7.418065      0.703623      1.003426
  N      -6.874122      0.643703     -0.182931
  C      -5.739356     -0.091006     -0.285589
  C      -5.093236     -0.198924     -1.531425
  C      -3.961040     -0.954805     -1.656759
  C      -3.434509     -1.630538     -0.552698
  C      -4.038627     -1.535431      0.672093
  C      -5.199646     -0.753115      0.836770
  C      -3.521413      6.514024      5.427185
  C      -3.235114      7.174125      4.083383
  C      -3.913393      6.484150      2.907741
  C      -5.419870      6.490309      2.952100
  N      -6.021781      7.274459      3.838900
  C      -7.375487      7.224982      3.899217
  N      -8.183891      6.473763      3.176267
  C      -7.587655      5.682762      2.227657
  C      -8.395213      4.864642      1.391018
  C      -7.817469      4.069242      0.421592
  C      -6.421323      4.052307      0.257383
  C      -5.611040      4.829922      1.067544
  C      -6.175209      5.660956      2.067557
  C      -6.130842      3.146919      7.658198
  C      -6.815970      4.513480      7.492058
  C      -8.348848      4.452754      7.534592
  C      -9.090977      3.915963      6.320563
  N      -8.424571      3.329467      5.318882
  C      -9.136329      2.836146      4.253768
  N     -10.427733      2.907537      4.065806
  C     -11.142677      3.529262      5.064435
  C     -12.540532      3.661922      4.916315
  C     -13.290605      4.271185      5.914277
  C     -12.672953      4.761516      7.094314
  C     -11.312161      4.649768      7.262678
  C     -10.512563      4.040383      6.250862
  H      -3.937031      1.349382      2.755237
  H      -5.207203      1.405883      3.981347
  H      -4.059398     -0.727143      5.004946
  H      -3.195433     -0.830949      3.455052
  H      -5.173963     -2.205659      3.240637
  H      -6.191118     -1.025068      4.079826
  H      -8.345470      1.272767      1.098800
  H      -5.529155      0.318523     -2.375240
  H      -3.468733     -1.041300     -2.620898
  H      -2.541897     -2.239551     -0.677293
  H      -3.629116     -2.070293      1.517402
  H      -4.607496      6.442852      5.556285
  H      -3.146253      7.161558      6.231430
  H      -2.148157      7.207910      3.909196
  H      -3.582528      8.212010      4.148187
  H      -3.597365      6.960391      1.965970
  H      -3.568847      5.441011      2.831202
  H      -7.837118      7.886381      4.647096
  H      -9.467855      4.885825      1.549427
  H      -8.435575      3.432531     -0.223232
  H      -5.989584      3.404475     -0.508650
  H      -4.533698      4.815547      0.928585
  H      -6.248250      2.814819      8.707674
  H      -6.646220      2.415247      7.017242
  H      -6.474616      5.192012      8.297120
  H      -6.497094      4.959523      6.541834
  H      -8.681806      3.856135      8.409384
  H      -8.726232      5.472885      7.726999
  H      -8.542502      2.322147      3.474030
  H     -12.996423      3.270586      4.000532
  H     -14.369241      4.375277      5.797297
  H     -13.283577      5.234455      7.872806
  H     -10.848618      5.034373      8.175829
  N      -5.395586      3.832680      4.779298
  H      -6.422806      3.897087      4.522434
97
Coordinates from ORCA-job orca E -6203.614656168900
  N      -3.324114      1.839888      4.726343
  Mo     -3.961425      3.485625      5.599767
  N      -4.691945      3.118883      7.388250
  C      -3.776732      2.806033      8.487167
  C      -2.496088      2.175000      7.949216
  N      -2.015791      2.950242      6.782337
  C      -1.179674      2.161182      5.844104
  C      -2.047346      1.207586      5.046387
  C      -1.348531      4.221123      7.153979
  C      -1.546085      5.211000      6.018398
  N      -2.952448      5.181950      5.618602
  H      -1.511845      0.919750      4.121939
  H      -2.215486      0.272899      5.608733
  H      -0.699240      2.878290      5.162092
  H      -0.380166      1.618674      6.384067
  H      -1.272643      6.223054      6.354216
  H      -0.887774      4.974757      5.165807
  H      -1.840546      4.610161      8.054780
  H      -0.284804      4.048819      7.386376
  H      -4.250140      2.090772      9.179333
  H      -3.554559      3.715876      9.079114
  H      -2.713457      1.158863      7.597984
  H      -1.721198      2.110752      8.730617
  C      -4.203100      1.058081      3.822526
  C      -4.113315     -0.469682      3.969998
  C      -5.369039     -1.160930      3.410186
  C      -5.884958     -0.571261      2.125809
  N      -6.989685      0.131792      2.245478
  C      -7.483412      0.706127      1.113045
  N      -6.944628      0.691986     -0.115820
  C      -5.794137     -0.022195     -0.266902
  C      -5.166636     -0.076117     -1.555829
  C      -4.027525     -0.808657     -1.735236
  C      -3.458243     -1.524719     -0.648145
  C      -4.045399     -1.483313      0.625763
  C      -5.220329     -0.720117      0.845369
  C      -3.582504      6.506097      5.442103
  C      -3.316032      7.175899      4.084516
  C      -3.975771      6.460368      2.908710
  C      -5.476996      6.412928      2.944959
  N      -6.106579      7.152095      3.822844
  C      -7.455588      7.049922      3.873434
  N      -8.233065      6.289182      3.153163
  C      -7.610047      5.542916      2.216504
  C      -8.384064      4.716882      1.387663
  C      -7.774876      3.959259      0.424059
  C      -6.377302      3.990273      0.259891
  C      -5.600426      4.776998      1.065356
  C      -6.197537      5.571367      2.059703
  C      -6.130481      3.139669      7.723767
  C      -6.779951      4.518201      7.555865
  C      -8.312446      4.497796      7.585344
  C      -9.011950      3.981099      6.352394
  N      -8.296076      3.411956      5.395410
  C      -8.956448      2.932652      4.306501
  N     -10.248855      3.005730      4.058411
  C     -11.015866      3.610378      5.014322
  C     -12.414506      3.740427      4.801654
  C     -13.209813      4.332288      5.760884
  C     -12.641461      4.807332      6.960885
  C     -11.279338      4.696849      7.190519
  C     -10.434906      4.105025      6.220121
  H      -3.977386      1.336591      2.771799
  H      -5.247311      1.374461      4.015197
  H      -4.036404     -0.749234      5.033674
  H      -3.209555     -0.848084      3.471945
  H      -5.161184     -2.229383      3.284978
  H      -6.180868     -1.066543      4.148690
  H      -8.402973      1.248654      1.243563
  H      -5.630472      0.467627     -2.384982
  H      -3.556836     -0.853753     -2.728879
  H      -2.565424     -2.115205     -0.817608
  H      -3.605895     -2.048407      1.455649
  H      -4.664743      6.409796      5.581262
  H      -3.211221      7.165680      6.253210
  H      -2.233577      7.236003      3.899990
  H      -3.690296      8.208528      4.146435
  H      -3.675517      6.947330      1.965110
  H      -3.599509      5.429298      2.833680
  H      -7.936658      7.662999      4.616548
  H      -9.458144      4.698331      1.545988
  H      -8.367730      3.318054     -0.216515
  H      -5.921639      3.371011     -0.502817
  H      -4.521318      4.799532      0.928271
  H      -6.256330      2.803956      8.768764
  H      -6.659371      2.408792      7.083657
  H      -6.425535      5.189596      8.354715
  H      -6.448339      4.951242      6.601587
  H      -8.673903      3.911022      8.448665
  H      -8.677458      5.520070      7.770240
  H      -8.333836      2.444308      3.572670
  H     -12.830818      3.362006      3.872676
  H     -14.285383      4.432524      5.592742
  H     -13.283301      5.266674      7.708349
  H     -10.854988      5.068070      8.119340
  N      -5.464269      3.797404      4.806451
  H      -6.442116      3.839623      4.614837
97
Coordinates from ORCA-job orca E -6203.613314387482
  N      -3.327089      1.862886      4.742747
  Mo     -3.952705      3.495792      5.637551
  N      -4.660303      3.104918      7.419950
  C      -3.737776      2.782604      8.508064
  C      -2.458423      2.166749      7.954045
  N      -1.991994      2.957329      6.791488
  C      -1.166510      2.181836      5.834853
  C      -2.046294      1.236513      5.040880
  C      -1.327163      4.223748      7.172938
  C      -1.543745      5.223258      6.049997
  N      -2.955965      5.188778      5.663345
  H      -1.525924      0.957762      4.108957
  H      -2.206798      0.301031      5.598372
  H      -0.695433      2.905908      5.154480
  H      -0.362051      1.632553      6.357338
  H      -1.271697      6.233409      6.393974
  H      -0.892356      5.000307      5.188361
  H      -1.809459      4.597973      8.083827
  H      -0.258605      4.058080      7.389419
  H      -4.203702      2.058331      9.194108
  H      -3.511665      3.686493      9.106357
  H      -2.676161      1.152875      7.595453
  H      -1.675366      2.098853      8.730332
  C      -4.208879      1.084155      3.848638
  C      -4.103413     -0.433683      3.983115
  C      -5.362520     -1.144813      3.443355
  C      -5.936716     -0.566037      2.168818
  N      -7.091121      0.126373      2.300880
  C      -7.651949      0.695020      1.176510
  N      -7.152765      0.683485     -0.049972
  C      -5.967597     -0.013376     -0.213611
  C      -5.377823     -0.065025     -1.501866
  C      -4.198243     -0.784790     -1.694868
  C      -3.570707     -1.486069     -0.615253
  C      -4.118675     -1.445241      0.655201
  C      -5.314841     -0.703050      0.886963
  C      -3.596387      6.500475      5.503710
  C      -3.344691      7.181465      4.147036
  C      -4.004818      6.470034      2.957117
  C      -5.523395      6.406675      2.993043
  N      -6.172862      7.155899      3.893312
  C      -7.542498      7.042105      3.953348
  N      -8.322897      6.256351      3.224148
  C      -7.686468      5.502189      2.261970
  C      -8.465461      4.656367      1.424831
  C      -7.844046      3.897821      0.439139
  C      -6.423226      3.949388      0.255991
  C      -5.639470      4.755220      1.069717
  C      -6.250153      5.548203      2.090709
  C      -6.096880      3.129873      7.735854
  C      -6.727193      4.523126      7.581593
  C      -8.252260      4.502585      7.579057
  C      -8.881900      4.004945      6.302190
  N      -8.096101      3.471045      5.371005
  C      -8.683767      2.999882      4.234449
  N      -9.967786      3.047735      3.920110
  C     -10.803104      3.618145      4.849373
  C     -12.192296      3.720002      4.562577
  C     -13.050262      4.275418      5.490889
  C     -12.559848      4.744023      6.733982
  C     -11.207540      4.659793      7.036637
  C     -10.299564      4.104206      6.098268
  H      -4.000624      1.363072      2.802308
  H      -5.239137      1.389421      4.058701
  H      -4.007137     -0.713765      5.040158
  H      -3.208246     -0.796598      3.475056
  H      -5.132189     -2.217573      3.312292
  H      -6.167411     -1.065415      4.191619
  H      -8.608483      1.219345      1.324338
  H      -5.884166      0.462181     -2.320572
  H      -3.751152     -0.829649     -2.687068
  H      -2.657970     -2.061867     -0.793808
  H      -3.639607     -1.993384      1.476035
  H      -4.675716      6.391360      5.653191
  H      -3.223078      7.158118      6.313498
  H      -2.257876      7.251422      3.958531
  H      -3.730054      8.212059      4.224094
  H      -3.703121      6.969124      2.017423
  H      -3.616340      5.436750      2.872363
  H      -8.037794      7.669440      4.710042
  H      -9.552481      4.620881      1.593174
  H      -8.440203      3.241885     -0.203480
  H      -5.958767      3.334350     -0.524214
  H      -4.550242      4.799760      0.921640
  H      -6.242347      2.778389      8.765254
  H      -6.616502      2.424842      7.078787
  H      -6.380473      5.172373      8.398073
  H      -6.377432      4.978963      6.642470
  H      -8.636335      3.892648      8.420431
  H      -8.632756      5.518661      7.776463
  H      -8.007524      2.532126      3.513069
  H     -12.547356      3.347326      3.598923
  H     -14.118015      4.354566      5.266122
  H     -13.251870      5.177974      7.458604
  H     -10.843926      5.025925      7.998929
  N      -5.501031      3.806747      4.871276
  H      -6.540970      3.844976      4.686195
97
Coordinates from ORCA-job orca E -6203.614634869672
  N      -3.305508      1.849103      4.715306
  Mo     -3.927183      3.505672      5.580314
  N      -4.681989      3.137478      7.346689
  C      -3.793594      2.820994      8.468336
  C      -2.511913      2.182546      7.954650
  N      -2.009792      2.951790      6.791900
  C      -1.171846      2.152737      5.872400
  C      -2.040962      1.201582      5.065010
  C      -1.333326      4.219483      7.167016
  C      -1.502206      5.209676      6.016694
  N      -2.912024      5.195383      5.600656
  H      -1.494537      0.899267      4.152219
  H      -2.231610      0.273056      5.638569
  H      -0.672863      2.857603      5.196066
  H      -0.393151      1.609892      6.425897
  H      -1.221822      6.220306      6.355334
  H      -0.831556      4.964933      5.171862
  H      -1.837459      4.618110      8.060267
  H      -0.271715      4.035927      7.418975
  H      -4.282804      2.108674      9.153855
  H      -3.577863      3.729684      9.060080
  H      -2.737920      1.163829      7.604085
  H      -1.745470      2.112742      8.747438
  C      -4.184541      1.080029      3.798674
  C      -4.121994     -0.445737      3.951946
  C      -5.387604     -1.138362      3.378845
  C      -5.912363     -0.563069      2.086845
  N      -7.036731      0.161661      2.151533
  C      -7.486320      0.702691      1.001064
  N      -6.938643      0.645511     -0.173339
  C      -5.794500     -0.080324     -0.265203
  C      -5.139915     -0.177929     -1.504017
  C      -3.980456     -0.928937     -1.621116
  C      -3.456078     -1.602612     -0.508854
  C      -4.070816     -1.514710      0.704841
  C      -5.239383     -0.744499      0.860575
  C      -3.504085      6.528219      5.416319
  C      -3.211212      7.183485      4.062411
  C      -3.885964      6.485100      2.892742
  C      -5.389568      6.502949      2.943329
  N      -5.981934      7.305842      3.841341
  C      -7.343319      7.282171      3.912765
  N      -8.167882      6.540062      3.192543
  C      -7.581614      5.723793      2.232656
  C      -8.402706      4.908832      1.401954
  C      -7.832033      4.092597      0.430309
  C      -6.429137      4.054357      0.255665
  C      -5.607142      4.828181      1.058034
  C      -6.161567      5.676864      2.061703
  C      -6.123788      3.157440      7.651679
  C      -6.812325      4.521587      7.481294
  C      -8.342163      4.442050      7.513671
  C      -9.074972      3.913272      6.294398
  N      -8.408807      3.374825      5.295307
  C      -9.115058      2.890109      4.230314
  N     -10.399750      2.932310      4.037244
  C     -11.115659      3.508826      5.032164
  C     -12.508293      3.615520      4.878232
  C     -13.260058      4.177117      5.872005
  C     -12.649646      4.644882      7.057373
  C     -11.293430      4.559446      7.230782
  C     -10.491926      4.000321      6.221656
  H      -3.935966      1.342608      2.756969
  H      -5.209712      1.411516      3.971317
  H      -4.067939     -0.732666      5.016694
  H      -3.203164     -0.827308      3.456599
  H      -5.173097     -2.220913      3.257611
  H      -6.206690     -1.042667      4.106377
  H      -8.430787      1.271732      1.091382
  H      -5.572364      0.337457     -2.352733
  H      -3.471809     -1.009133     -2.581814
  H      -2.550800     -2.203962     -0.626519
  H      -3.663933     -2.044925      1.556362
  H      -4.587552      6.465481      5.544621
  H      -3.129899      7.175990      6.220144
  H      -2.129110      7.211758      3.889818
  H      -3.554774      8.226085      4.115042
  H      -3.570119      6.951223      1.941232
  H      -3.546405      5.439841      2.829907
  H      -7.793933      7.953107      4.671633
  H      -9.477185      4.946581      1.565984
  H      -8.455848      3.457890     -0.205970
  H      -6.005123      3.392648     -0.509744
  H      -4.530610      4.795381      0.914482
  H      -6.251198      2.823594      8.699050
  H      -6.629992      2.420016      7.006047
  H      -6.479636      5.193300      8.287234
  H      -6.498393      4.975676      6.539898
  H      -8.664531      3.836540      8.374473
  H      -8.737459      5.444344      7.718148
  H      -8.513352      2.402445      3.450009
  H     -12.958425      3.242848      3.960017
  H     -14.337072      4.263760      5.751208
  H     -13.265623      5.082217      7.836365
  H     -10.836460      4.927139      8.146921
  N      -5.428730      3.832676      4.785986
  H      -6.485454      3.867719      4.596663
97
Coordinates from ORCA-job orca E -6203.616205921608
  N      -3.307703      1.856373      4.705371
  Mo     -3.943343      3.502873      5.584308
  N      -4.690662      3.119056      7.362103
  C      -3.795638      2.802922      8.471337
  C      -2.507736      2.178815      7.943559
  N      -2.016135      2.959570      6.783042
  C      -1.172716      2.175849      5.851713
  C      -2.036727      1.225553      5.043215
  C      -1.351874      4.226630      7.167609
  C      -1.536193      5.222017      6.033897
  N      -2.939512      5.197510      5.621475
  H      -1.495435      0.936892      4.129617
  H      -2.214376      0.294854      5.604452
  H      -0.685430      2.892094      5.178452
  H      -0.383686      1.631547      6.395878
  H      -1.263688      6.231518      6.380521
  H      -0.868816      4.992273      5.185757
  H      -1.853504      4.610806      8.065329
  H      -0.289897      4.054300      7.409512
  H      -4.277491      2.084174      9.156036
  H      -3.581905      3.710794      9.068366
  H      -2.723868      1.161532      7.586932
  H      -1.738306      2.111738      8.732188
  C      -4.177885      1.080946      3.792063
  C      -4.098485     -0.441380      3.942670
  C      -5.350754     -1.138280      3.366673
  C      -5.874375     -0.581254      2.077122
  N      -6.991887      0.110248      2.164062
  C      -7.494626      0.645766      1.024812
  N      -6.975903      0.606857     -0.174066
  C      -5.809245     -0.092889     -0.291531
  C      -5.185709     -0.171715     -1.552088
  C      -4.021725     -0.893132     -1.697804
  C      -3.433388     -1.566353     -0.599544
  C      -4.015904     -1.499720      0.642342
  C      -5.211455     -0.750291      0.828294
  C      -3.550579      6.515406      5.448649
  C      -3.270752      7.178288      4.104311
  C      -3.937380      6.471206      2.928512
  C      -5.440844      6.446480      2.959566
  N      -6.061976      7.199986      3.833891
  C      -7.409650      7.114779      3.877490
  N      -8.194086      6.353668      3.153601
  C      -7.579111      5.593585      2.220028
  C      -8.361657      4.763885      1.388927
  C      -7.767792      4.001876      0.433405
  C      -6.373504      4.025845      0.275479
  C      -5.584882      4.812667      1.082896
  C      -6.170423      5.611895      2.071888
  C      -6.133417      3.136682      7.676406
  C      -6.802611      4.509563      7.525915
  C      -8.335571      4.472361      7.555013
  C      -9.054392      3.961530      6.321957
  N      -8.361127      3.389275      5.318632
  C      -9.046239      2.902497      4.235254
  N     -10.337924      2.971128      4.032490
  C     -11.081810      3.586089      5.030797
  C     -12.478288      3.718465      4.862158
  C     -13.253587      4.321247      5.858776
  C     -12.664749      4.803226      7.056648
  C     -11.304751      4.689164      7.245656
  C     -10.479020      4.087366      6.234836
  H      -3.931010      1.354124      2.749258
  H      -5.209316      1.400544      3.969270
  H      -4.038450     -0.709491      5.006456
  H      -3.192310     -0.824955      3.461018
  H      -5.141821     -2.199990      3.248190
  H      -6.159075     -1.039686      4.089600
  H      -8.441409      1.185966      1.132284
  H      -5.664448      0.340087     -2.389775
  H      -3.548893     -0.957075     -2.672678
  H      -2.516794     -2.149095     -0.742601
  H      -3.560937     -2.031846      1.481134
  H      -4.634506      6.431766      5.578622
  H      -3.177549      7.165465      6.257573
  H      -2.184973      7.225668      3.930120
  H      -3.631403      8.210213      4.166635
  H      -3.630077      6.945217      1.985575
  H      -3.572226      5.435930      2.861441
  H      -7.886940      7.750106      4.615833
  H      -9.431475      4.750699      1.544462
  H      -8.366742      3.354926     -0.205827
  H      -5.926361      3.399903     -0.483297
  H      -4.505434      4.827063      0.949819
  H      -6.264247      2.787435      8.713559
  H      -6.648144      2.420184      7.023671
  H      -6.460466      5.172917      8.339028
  H      -6.469513      4.962857      6.583914
  H      -8.690667      3.866143      8.418657
  H      -8.705660      5.496976      7.759478
  H      -8.432130      2.406712      3.455585
  H     -12.912769      3.332946      3.931662
  H     -14.329179      4.424820      5.724369
  H     -13.293649      5.270903      7.833087
  H     -10.862955      5.066378      8.173870
  N      -5.448011      3.820610      4.818418
  H      -6.463994      3.853265      4.679454
97
Coordinates from ORCA-job orca E -6203.615821322325
  N      -3.337352      1.853189      4.732400
  Mo     -3.964942      3.490543      5.610047
  N      -4.686865      3.112113      7.395426
  C      -3.770839      2.797080      8.491035
  C      -2.491385      2.173481      7.951631
  N      -2.016719      2.951225      6.787849
  C      -1.188773      2.167187      5.843024
  C      -2.060627      1.218016      5.048174
  C      -1.348917      4.218243      7.163212
  C      -1.547739      5.208666      6.031430
  N      -2.957940      5.182144      5.632579
  H      -1.528711      0.929128      4.122360
  H      -2.229743      0.285446      5.612545
  H      -0.711782      2.884463      5.163907
  H      -0.389586      1.622286      6.374460
  H      -1.273232      6.218977      6.370788
  H      -0.889062      4.975409      5.178471
  H      -1.838766      4.603748      8.065117
  H      -0.284532      4.048101      7.392347
  H      -4.244514      2.081165      9.179110
  H      -3.544321      3.704549      9.082371
  H      -2.710268      1.160009      7.600463
  H      -1.714125      2.110936      8.729224
  C      -4.205546      1.068128      3.830724
  C      -4.105774     -0.449052      3.977885
  C      -5.356868     -1.159222      3.427162
  C      -5.901206     -0.572223      2.154535
  N      -7.027747      0.102062      2.299223
  C      -7.559022      0.675900      1.179381
  N      -7.033424      0.683564     -0.065579
  C      -5.856884     -0.002894     -0.240967
  C      -5.240352     -0.035171     -1.540605
  C      -4.090256     -0.738860     -1.741620
  C      -3.489485     -1.451242     -0.668758
  C      -4.058643     -1.431829      0.618024
  C      -5.248519     -0.696485      0.860416
  C      -3.583759      6.506808      5.455256
  C      -3.315533      7.175601      4.094142
  C      -3.973819      6.448533      2.914988
  C      -5.488120      6.390365      2.948377
  N      -6.136342      7.135871      3.827428
  C      -7.494165      7.018853      3.878013
  N      -8.266368      6.239000      3.159527
  C      -7.627948      5.490310      2.221914
  C      -8.398179      4.647125      1.398236
  C      -7.774798      3.882466      0.429596
  C      -6.361679      3.926734      0.252420
  C      -5.588232      4.733466      1.054767
  C      -6.202374      5.532168      2.058289
  C      -6.126346      3.135580      7.721675
  C      -6.758404      4.525631      7.575954
  C      -8.288893      4.509664      7.594613
  C      -8.964601      4.025971      6.337580
  N      -8.222934      3.506679      5.378512
  C      -8.856614      3.045038      4.265898
  N     -10.151287      3.096995      3.996313
  C     -10.946153      3.657308      4.952442
  C     -12.346132      3.766375      4.714091
  C     -13.164049      4.307704      5.673652
  C     -12.619825      4.755067      6.898628
  C     -11.256516      4.665448      7.152973
  C     -10.389167      4.124758      6.182532
  H      -3.978517      1.336020      2.785846
  H      -5.243221      1.377884      4.018385
  H      -4.021895     -0.722163      5.035924
  H      -3.210052     -0.817978      3.482288
  H      -5.129483     -2.228361      3.294715
  H      -6.169432     -1.082184      4.170310
  H      -8.500795      1.191165      1.332845
  H      -5.728339      0.502013     -2.358702
  H      -3.632142     -0.767059     -2.740560
  H      -2.587269     -2.020001     -0.856058
  H      -3.595217     -1.992507      1.436516
  H      -4.667869      6.409114      5.596413
  H      -3.211749      7.169561      6.265473
  H      -2.225056      7.238562      3.908383
  H      -3.695019      8.210927      4.156718
  H      -3.665533      6.932484      1.969710
  H      -3.593472      5.409642      2.845601
  H      -7.992497      7.647556      4.618765
  H      -9.482672      4.618141      1.566879
  H      -8.366813      3.222990     -0.204848
  H      -5.893864      3.306668     -0.516437
  H      -4.501436      4.772680      0.909389
  H      -6.265901      2.784501      8.753533
  H      -6.651963      2.425460      7.067614
  H      -6.402576      5.171976      8.389152
  H      -6.417135      4.981533      6.636756
  H      -8.658428      3.900103      8.434703
  H      -8.658469      5.521660      7.805279
  H      -8.215019      2.592626      3.533165
  H     -12.742168      3.409637      3.765785
  H     -14.239341      4.391759      5.486513
  H     -13.278779      5.175497      7.646235
  H     -10.851935      5.015659      8.100642
  N      -5.487868      3.773371      4.865837
  H      -6.517007      3.777101      4.716336
97
Coordinates from ORCA-job orca E -6203.617810898729
  N      -3.312569      1.857010      4.715117
  Mo     -3.945937      3.500644      5.618092
  N      -4.668644      3.110109      7.396460
  C      -3.765040      2.793558      8.503883
  C      -2.481470      2.169413      7.961954
  N      -2.007626      2.957303      6.796245
  C      -1.168636      2.179218      5.846776
  C      -2.037971      1.228684      5.038982
  C      -1.344087      4.229590      7.177872
  C      -1.542304      5.227503      6.041702
  N      -2.951395      5.199387      5.641103
  H      -1.501785      0.942806      4.116840
  H      -2.211633      0.294461      5.602077
  H      -0.687608      2.904144      5.166688
  H      -0.368510      1.630165      6.383635
  H      -1.267922      6.237681      6.388492
  H      -0.880176      5.000326      5.187266
  H      -1.839603      4.610878      8.081512
  H      -0.277624      4.061704      7.411399
  H      -4.238491      2.074466      9.194188
  H      -3.544352      3.702827      9.098964
  H      -2.699570      1.150498      7.605967
  H      -1.702800      2.100700      8.745396
  C      -4.192445      1.084385      3.803249
  C      -4.094865     -0.455824      3.950542
  C      -5.361630     -1.175515      3.404550
  C      -5.934697     -0.592432      2.124296
  N      -7.087317      0.099938      2.229709
  C      -7.595394      0.649613      1.091949
  N      -7.076498      0.623458     -0.116239
  C      -5.910824     -0.070566     -0.247973
  C      -5.294692     -0.135549     -1.513852
  C      -4.106926     -0.851191     -1.669127
  C      -3.515450     -1.527712     -0.571724
  C      -4.099490     -1.472683      0.672420
  C      -5.291579     -0.737102      0.866101
  C      -3.577032      6.513635      5.471203
  C      -3.311084      7.187339      4.122477
  C      -3.961985      6.488208      2.941689
  C      -5.467062      6.451233      2.974140
  N      -6.098667      7.223187      3.870870
  C      -7.464405      7.146649      3.928250
  N      -8.253735      6.375260      3.199730
  C      -7.628326      5.591443      2.240692
  C      -8.411511      4.747370      1.404841
  C      -7.801568      3.961274      0.427321
  C      -6.393398      3.990371      0.254049
  C      -5.607320      4.792369      1.064089
  C      -6.202277      5.605992      2.075841
  C      -6.108351      3.135623      7.692147
  C      -6.759100      4.525977      7.540014
  C      -8.282587      4.474630      7.547945
  C      -8.958117      3.980907      6.288487
  N      -8.230892      3.470730      5.312995
  C      -8.880253      3.007162      4.206916
  N     -10.165677      3.043615      3.957359
  C     -10.940658      3.599715      4.928270
  C     -12.333772      3.708488      4.709469
  C     -13.140224      4.258861      5.677958
  C     -12.591262      4.711238      6.899949
  C     -11.233233      4.617955      7.136651
  C     -10.376943      4.071245      6.153632
  H      -3.955219      1.365783      2.754309
  H      -5.229340      1.404504      4.000391
  H      -4.016019     -0.749951      5.015156
  H      -3.168132     -0.818397      3.435761
  H      -5.120487     -2.260474      3.271551
  H      -6.179343     -1.105054      4.153458
  H      -8.535077      1.183096      1.215427
  H      -5.779466      0.378108     -2.347793
  H      -3.626565     -0.905792     -2.645815
  H      -2.593667     -2.100013     -0.718370
  H      -3.642922     -2.003162      1.509387
  H      -4.655914      6.419744      5.604695
  H      -3.210363      7.165651      6.279393
  H      -2.232465      7.246022      3.952398
  H      -3.685291      8.215371      4.187091
  H      -3.655741      6.972515      2.000927
  H      -3.586212      5.457786      2.874636
  H      -7.947048      7.794241      4.680160
  H      -9.489051      4.731368      1.569718
  H      -8.396406      3.304297     -0.211958
  H      -5.938898      3.356769     -0.515343
  H      -4.529586      4.814694      0.923936
  H      -6.256333      2.783693      8.731626
  H      -6.618373      2.418914      7.026470
  H      -6.421126      5.172167      8.365340
  H      -6.420412      5.000033      6.608511
  H      -8.634444      3.851093      8.388699
  H      -8.675237      5.478370      7.765737
  H      -8.240722      2.547034      3.446071
  H     -12.734389      3.348637      3.762130
  H     -14.215747      4.350270      5.507047
  H     -13.247856      5.143508      7.659066
  H     -10.825163      4.974650      8.082184
  N      -5.499676      3.820048      4.858724
  H      -6.535943      3.836441      4.742498
97
Coordinates from ORCA-job orca E -6203.617647894082
  N      -3.324833      1.851769      4.716733
  Mo     -3.944272      3.501761      5.580982
  N      -4.692882      3.130546      7.357417
  C      -3.803241      2.817385      8.472600
  C      -2.520819      2.182090      7.954783
  N      -2.024164      2.949918      6.792082
  C      -1.188642      2.156071      5.869252
  C      -2.058773      1.209005      5.064506
  C      -1.350372      4.214770      7.167993
  C      -1.522476      5.205017      6.025934
  N      -2.928721      5.191156      5.610721
  H      -1.511113      0.908359      4.154596
  H      -2.249171      0.282015      5.633402
  H      -0.694401      2.861238      5.194979
  H      -0.408780      1.613675      6.416309
  H      -1.243199      6.214599      6.365942
  H      -0.853411      4.963277      5.181244
  H      -1.851734      4.610227      8.061874
  H      -0.289065      4.033786      7.414846
  H      -4.292540      2.106872      9.158507
  H      -3.585144      3.726183      9.062214
  H      -2.744409      1.164242      7.605747
  H      -1.751073      2.117072      8.742933
  C      -4.190498      1.077813      3.799233
  C      -4.129156     -0.426111      3.955864
  C      -5.373718     -1.105358      3.376919
  C      -5.896665     -0.546617      2.088983
  N      -7.031990      0.143749      2.166930
  C      -7.528644      0.672730      1.024698
  N      -7.001978      0.630949     -0.158573
  C      -5.825321     -0.059918     -0.265961
  C      -5.185345     -0.135380     -1.516684
  C      -4.007891     -0.851507     -1.652444
  C      -3.442464     -1.514709     -0.550148
  C      -4.037732     -1.448229      0.676539
  C      -5.232389     -0.710017      0.851787
  C      -3.519793      6.523992      5.421962
  C      -3.220951      7.166466      4.058078
  C      -3.893481      6.442058      2.890874
  C      -5.399981      6.442823      2.931058
  N      -6.007121      7.224583      3.817178
  C      -7.362082      7.168379      3.874746
  N      -8.167823      6.413167      3.152463
  C      -7.568393      5.625073      2.204614
  C      -8.373935      4.805135      1.373555
  C      -7.794246      4.022138      0.410383
  C      -6.394124      4.013642      0.244429
  C      -5.583781      4.788368      1.049504
  C      -6.152666      5.610501      2.046144
  C      -6.136347      3.159090      7.670276
  C      -6.806139      4.531635      7.529712
  C      -8.337698      4.474749      7.553834
  C      -9.049059      3.967494      6.315216
  N      -8.356846      3.433641      5.304418
  C      -9.039726      2.946608      4.222047
  N     -10.324781      2.982192      4.024187
  C     -11.066154      3.555778      5.026544
  C     -12.456616      3.649002      4.861962
  C     -13.230232      4.199195      5.862096
  C     -12.645485      4.668625      7.062332
  C     -11.292805      4.597446      7.247095
  C     -10.468269      4.049641      6.231880
  H      -3.936362      1.334552      2.760350
  H      -5.212101      1.405535      3.959278
  H      -4.076441     -0.688605      5.019827
  H      -3.232649     -0.815970      3.481993
  H      -5.172928     -2.159730      3.255757
  H      -6.170040     -1.004033      4.097982
  H      -8.501251      1.211225      1.125334
  H      -5.651661      0.370052     -2.356666
  H      -3.516638     -0.913997     -2.622176
  H      -2.526954     -2.090538     -0.682316
  H      -3.597716     -1.971263      1.518848
  H      -4.606798      6.460722      5.551598
  H      -3.141590      7.181451      6.224259
  H      -2.132599      7.197420      3.883187
  H      -3.569885      8.212988      4.102272
  H      -3.575552      6.897286      1.932158
  H      -3.544475      5.395690      2.839353
  H      -7.823879      7.816386      4.621741
  H      -9.446683      4.815878      1.534751
  H      -8.408625      3.387192     -0.225928
  H      -5.959975      3.375265     -0.518665
  H      -4.502524      4.777849      0.910604
  H      -6.271460      2.804650      8.704983
  H      -6.652959      2.447150      7.012765
  H      -6.469550      5.189158      8.348471
  H      -6.477232      4.998369      6.596088
  H      -8.683100      3.855376      8.406964
  H      -8.724412      5.488065      7.767175
  H      -8.421748      2.476111      3.433485
  H     -12.886656      3.272574      3.930708
  H     -14.303413      4.271278      5.732018
  H     -13.275379      5.093023      7.844102
  H     -10.855236      4.964291      8.176196
  N      -5.459087      3.799961      4.831238
  H      -6.532513      3.819120      4.717657
97
Coordinates from ORCA-job orca E -6203.618329912033
  N      -3.307329      1.865709      4.697980
  Mo     -3.954720      3.499454      5.584438
  N      -4.696600      3.106267      7.362423
  C      -3.794765      2.790265      8.467415
  C      -2.507819      2.171631      7.939841
  N      -2.022409      2.959457      6.786911
  C      -1.178170      2.186898      5.850334
  C      -2.033741      1.235792      5.037348
  C      -1.367981      4.228178      7.178279
  C      -1.552983      5.223307      6.046183
  N      -2.956682      5.192188      5.625784
  H      -1.487738      0.949090      4.122028
  H      -2.209148      0.303229      5.599316
  H      -0.697270      2.910261      5.184466
  H      -0.387266      1.642736      6.389422
  H      -1.287174      6.232882      6.396089
  H      -0.879766      4.997961      5.200793
  H      -1.874360      4.608132      8.074948
  H      -0.305609      4.064355      7.423224
  H      -4.275210      2.072128      9.151417
  H      -3.576179      3.698450      9.062985
  H      -2.719951      1.156444      7.579570
  H      -1.740564      2.107507      8.727396
  C      -4.167578      1.085135      3.782666
  C      -4.065678     -0.446934      3.938293
  C      -5.325527     -1.181062      3.382220
  C      -5.876879     -0.604405      2.106497
  N      -6.992927      0.066892      2.228391
  C      -7.512761      0.619168      1.104221
  N      -6.998814      0.609024     -0.118885
  C      -5.828713     -0.073654     -0.272488
  C      -5.213390     -0.122695     -1.555453
  C      -4.061414     -0.823754     -1.734808
  C      -3.454350     -1.514344     -0.655190
  C      -4.018646     -1.478674      0.611457
  C      -5.220080     -0.744785      0.833063
  C      -3.573710      6.510628      5.451878
  C      -3.289921      7.182411      4.113825
  C      -3.942005      6.467416      2.929893
  C      -5.455102      6.418623      2.948816
  N      -6.102360      7.158856      3.817133
  C      -7.453863      7.046412      3.851082
  N      -8.222924      6.273160      3.123714
  C      -7.582781      5.529576      2.197490
  C      -8.348718      4.686924      1.366652
  C      -7.723471      3.920722      0.414396
  C      -6.315959      3.964178      0.256002
  C      -5.547001      4.775180      1.063168
  C      -6.163433      5.570867      2.053682
  C      -6.139750      3.131235      7.686458
  C      -6.786549      4.515315      7.555707
  C      -8.323209      4.494176      7.579564
  C      -9.036933      4.018115      6.333782
  N      -8.335371      3.492852      5.326532
  C      -9.013458      3.027378      4.233421
  N     -10.313865      3.087413      4.022803
  C     -11.069808      3.661984      5.020563
  C     -12.476728      3.793615      4.840348
  C     -13.259730      4.356605      5.839595
  C     -12.668794      4.799075      7.048530
  C     -11.299627      4.685529      7.247871
  C     -10.466892      4.127532      6.235619
  H      -3.917072      1.357639      2.741672
  H      -5.208018      1.394529      3.958248
  H      -3.990757     -0.715831      4.999243
  H      -3.152786     -0.818762      3.455293
  H      -5.081234     -2.262058      3.252017
  H      -6.154549     -1.112126      4.119985
  H      -8.458641      1.140037      1.240295
  H      -5.699403      0.398244     -2.379937
  H      -3.602438     -0.863285     -2.723928
  H      -2.534300     -2.083543     -0.826189
  H      -3.547534     -2.023767      1.436552
  H      -4.660171      6.418525      5.573094
  H      -3.208519      7.157650      6.267304
  H      -2.196450      7.242252      3.945939
  H      -3.666154      8.209628      4.178204
  H      -3.625115      6.948411      1.994609
  H      -3.567456      5.430486      2.861447
  H      -7.957318      7.685591      4.580138
  H      -9.430475      4.656935      1.524491
  H      -8.310307      3.254087     -0.223122
  H      -5.842275      3.336904     -0.504444
  H      -4.458660      4.811353      0.928473
  H      -6.277956      2.769198      8.713498
  H      -6.662660      2.431308      7.025378
  H      -6.435428      5.157981      8.375192
  H      -6.446676      4.980640      6.622867
  H      -8.684619      3.873058      8.419110
  H      -8.688953      5.508847      7.803535
  H      -8.395914      2.567202      3.461207
  H     -12.910961      3.440917      3.902360
  H     -14.341678      4.461463      5.696276
  H     -13.301335      5.235951      7.825620
  H     -10.858073      5.034405      8.183570
  N      -5.461892      3.796493      4.836459
  H      -6.487704      3.765961      4.743163
97
Coordinates from ORCA-job orca E -6203.617110504324
  N      -3.340312      1.844685      4.742632
  Mo     -3.965550      3.487411      5.641722
  N      -4.666314      3.103373      7.435481
  C      -3.754657      2.799241      8.535739
  C      -2.472840      2.176597      7.984612
  N      -2.017934      2.957059      6.808343
  C      -1.188463      2.177408      5.851426
  C      -2.063971      1.221383      5.058134
  C      -1.354149      4.234718      7.172299
  C      -1.565566      5.224640      6.034479
  N      -2.974187      5.193864      5.647529
  H      -1.533055      0.931008      4.134334
  H      -2.232088      0.291370      5.625399
  H      -0.717765      2.901382      5.161849
  H      -0.376976      1.633808      6.380838
  H      -1.289570      6.236247      6.372446
  H      -0.911484      4.994171      5.177782
  H      -1.841315      4.620614      8.076244
  H      -0.287174      4.069794      7.397323
  H      -4.222060      2.083091      9.231218
  H      -3.531456      3.711944      9.124115
  H      -2.688597      1.156614      7.638650
  H      -1.682611      2.119396      8.758298
  C      -4.212585      1.071001      3.829471
  C      -4.124347     -0.452887      3.974015
  C      -5.381868     -1.151594      3.427320
  C      -5.955029     -0.560776      2.159552
  N      -7.116629      0.100709      2.303243
  C      -7.655891      0.665364      1.185296
  N      -7.143158      0.676214     -0.049130
  C      -5.961189      0.010131     -0.221123
  C      -5.360452     -0.013772     -1.509585
  C      -4.163410     -0.697506     -1.705575
  C      -3.546317     -1.391660     -0.631427
  C      -4.121057     -1.378033      0.639956
  C      -5.319221     -0.669282      0.875028
  C      -3.611090      6.503147      5.463320
  C      -3.361685      7.162543      4.099186
  C      -3.999294      6.430255      2.928643
  C      -5.497803      6.361900      2.953278
  N      -6.148285      7.112343      3.833194
  C      -7.505783      7.005688      3.877055
  N      -8.268868      6.229469      3.148561
  C      -7.621887      5.468842      2.205981
  C      -8.376578      4.623794      1.370105
  C      -7.746968      3.862520      0.403498
  C      -6.346376      3.920351      0.239571
  C      -5.587547      4.724336      1.051931
  C      -6.203104      5.510653      2.054683
  C      -6.104804      3.133659      7.734091
  C      -6.731352      4.536261      7.596650
  C      -8.251870      4.501641      7.585101
  C      -8.891315      4.031668      6.302408
  N      -8.132837      3.558645      5.338289
  C      -8.745371      3.105189      4.207134
  N     -10.025702      3.122990      3.926634
  C     -10.834096      3.646831      4.885483
  C     -12.222912      3.736172      4.631624
  C     -13.059520      4.253449      5.590803
  C     -12.546874      4.690108      6.834786
  C     -11.192524      4.614883      7.104906
  C     -10.306690      4.102330      6.132727
  H      -3.975940      1.346941      2.782121
  H      -5.243016      1.395149      4.021144
  H      -4.042830     -0.740599      5.036592
  H      -3.215959     -0.820793      3.462478
  H      -5.155447     -2.219831      3.282821
  H      -6.181897     -1.080754      4.180328
  H      -8.595660      1.170920      1.340821
  H      -5.869669      0.509665     -2.326317
  H      -3.698649     -0.719793     -2.696544
  H      -2.625846     -1.941736     -0.812155
  H      -3.650860     -1.920885      1.458408
  H      -4.687244      6.398680      5.603957
  H      -3.247223      7.174093      6.265533
  H      -2.287755      7.237674      3.923571
  H      -3.753299      8.187247      4.147156
  H      -3.699842      6.905366      1.979525
  H      -3.605194      5.403168      2.879700
  H      -8.006797      7.639112      4.617248
  H      -9.452115      4.589785      1.527746
  H      -8.321045      3.201259     -0.237288
  H      -5.877903      3.309247     -0.525020
  H      -4.514161      4.772756      0.919014
  H      -6.261952      2.769900      8.768515
  H      -6.621345      2.427084      7.060279
  H      -6.396223      5.166169      8.436586
  H      -6.374926      5.021765      6.673855
  H      -8.623361      3.864838      8.406446
  H      -8.641911      5.502276      7.814444
  H      -8.086337      2.675484      3.459446
  H     -12.595249      3.389213      3.668157
  H     -14.129070      4.328795      5.391998
  H     -13.223702      5.095570      7.584889
  H     -10.812565      4.959086      8.067292
  N      -5.544565      3.765957      4.928394
  H      -6.605698      3.784133      4.846000
97
Coordinates from ORCA-job orca E -6203.615678442484
  N      -3.305270      1.848923      4.727004
  Mo     -3.935302      3.500612      5.588142
  N      -4.696013      3.126131      7.354939
  C      -3.814402      2.820970      8.483658
  C      -2.529525      2.185393      7.984136
  N      -2.023721      2.951186      6.823479
  C      -1.177071      2.156401      5.903150
  C      -2.039259      1.203661      5.089238
  C      -1.356510      4.219596      7.202247
  C      -1.521422      5.204856      6.051550
  N      -2.927954      5.189962      5.619427
  H      -1.480138      0.898625      4.180283
  H      -2.235539      0.273291      5.664799
  H      -0.677364      2.870945      5.225696
  H      -0.390081      1.609363      6.458814
  H      -1.247093      6.217567      6.389879
  H      -0.843018      4.957803      5.213753
  H      -1.866672      4.618296      8.091424
  H      -0.295665      4.042748      7.459974
  H      -4.308687      2.115294      9.170678
  H      -3.601072      3.732238      9.068980
  H      -2.748023      1.166721      7.639522
  H      -1.772473      2.124403      8.780632
  C      -4.163965      1.072167      3.797125
  C      -4.103595     -0.450705      3.955773
  C      -5.347072     -1.144022      3.375561
  C      -5.877190     -0.572384      2.090312
  N      -7.038762      0.108146      2.183348
  C      -7.559296      0.651253      1.038894
  N      -7.030452      0.629415     -0.162719
  C      -5.838534     -0.049653     -0.282555
  C      -5.214852     -0.101674     -1.546285
  C      -4.025648     -0.803616     -1.694475
  C      -3.427742     -1.477440     -0.591815
  C      -4.013404     -1.433196      0.650726
  C      -5.217229     -0.710359      0.837247
  C      -3.519250      6.532835      5.416454
  C      -3.203397      7.170150      4.039182
  C      -3.864147      6.443357      2.870655
  C      -5.376732      6.454781      2.912474
  N      -5.982251      7.267842      3.812585
  C      -7.350169      7.226427      3.885695
  N      -8.168590      6.452862      3.170445
  C      -7.573423      5.632058      2.205761
  C      -8.392027      4.792936      1.377912
  C      -7.817256      3.984310      0.393819
  C      -6.404760      3.965756      0.210544
  C      -5.580488      4.751149      1.013100
  C      -6.145066      5.604219      2.026990
  C      -6.134954      3.150140      7.657753
  C      -6.800510      4.531394      7.506454
  C      -8.332452      4.481331      7.530801
  C      -9.052881      3.968852      6.300132
  N      -8.368299      3.439943      5.293594
  C      -9.061332      2.945935      4.230720
  N     -10.359877      2.976647      4.043825
  C     -11.096336      3.553433      5.040913
  C     -12.499493      3.650026      4.887725
  C     -13.267058      4.206866      5.885025
  C     -12.666862      4.681369      7.072245
  C     -11.299859      4.603581      7.245233
  C     -10.481080      4.049152      6.230635
  H      -3.892009      1.327814      2.758059
  H      -5.202359      1.405706      3.943947
  H      -4.058834     -0.719417      5.022650
  H      -3.188475     -0.839117      3.478520
  H      -5.136863     -2.202774      3.246663
  H      -6.151007     -1.055428      4.101344
  H      -8.516877      1.177568      1.150048
  H      -5.707923      0.411490     -2.385661
  H      -3.549617     -0.848327     -2.671439
  H      -2.513790     -2.039406     -0.732257
  H      -3.553836     -1.963700      1.492934
  H      -4.607455      6.475275      5.540619
  H      -3.145077      7.195142      6.218505
  H      -2.113787      7.195474      3.871642
  H      -3.554081      8.220027      4.071949
  H      -3.532339      6.891557      1.906500
  H      -3.521329      5.393714      2.830323
  H      -7.804346      7.886647      4.644954
  H      -9.468582      4.804743      1.554144
  H      -8.444299      3.342664     -0.240826
  H      -5.976439      3.315728     -0.563846
  H      -4.496849      4.735297      0.863426
  H      -6.275435      2.793034      8.695550
  H      -6.648669      2.432792      6.992778
  H      -6.465212      5.190756      8.324443
  H      -6.470453      4.998735      6.569166
  H      -8.678279      3.869849      8.390349
  H      -8.717621      5.496684      7.739212
  H      -8.447636      2.477144      3.452974
  H     -12.938977      3.270152      3.966789
  H     -14.348934      4.283453      5.764286
  H     -13.293314      5.114447      7.855300
  H     -10.851843      4.974523      8.164207
  N      -5.460740      3.799583      4.829875
  H      -6.503782      3.792237      4.774376
97
Coordinates from ORCA-job orca E -6203.618497297252
  N      -3.305929      1.857560      4.695132
  Mo     -3.939472      3.501709      5.568906
  N      -4.691400      3.117755      7.346116
  C      -3.805096      2.806920      8.462655
  C      -2.517025      2.178019      7.945162
  N      -2.023452      2.952968      6.787063
  C      -1.182577      2.169979      5.858728
  C      -2.041965      1.221673      5.046467
  C      -1.360047      4.219077      7.172322
  C      -1.532136      5.212890      6.035632
  N      -2.933602      5.191462      5.612614
  H      -1.493159      0.925308      4.140498
  H      -2.229235      0.296073      5.610738
  H      -0.694615      2.880733      5.191498
  H      -0.401849      1.628414      6.402024
  H      -1.259414      6.221190      6.384043
  H      -0.857812      4.981207      5.193208
  H      -1.867754      4.606854      8.065020
  H      -0.299984      4.046542      7.422479
  H      -4.294052      2.093748      9.146760
  H      -3.590154      3.717246      9.055774
  H      -2.734111      1.159681      7.591634
  H      -1.748847      2.115610      8.735910
  C      -4.164395      1.086960      3.770043
  C      -4.093670     -0.434184      3.936877
  C      -5.356297     -1.135938      3.369344
  C      -5.896352     -0.560346      2.087130
  N      -7.022476      0.121572      2.169894
  C      -7.508060      0.654390      1.032610
  N      -6.976724      0.620049     -0.153245
  C      -5.808919     -0.065223     -0.264902
  C      -5.157408     -0.136068     -1.514920
  C      -3.988072     -0.843913     -1.651973
  C      -3.424962     -1.510383     -0.556366
  C      -4.025208     -1.451511      0.671338
  C      -5.226009     -0.716137      0.849397
  C      -3.529468      6.509364      5.427380
  C      -3.234924      7.158128      4.083298
  C      -3.894359      6.436832      2.907490
  C      -5.404133      6.420674      2.922199
  N      -6.034089      7.179938      3.794497
  C      -7.387807      7.107092      3.825606
  N      -8.175900      6.355780      3.088976
  C      -7.553438      5.592554      2.156880
  C      -8.340298      4.774455      1.313885
  C      -7.734900      4.001614      0.361621
  C      -6.328544      4.008208      0.215547
  C      -5.538462      4.788769      1.032938
  C      -6.133448      5.593984      2.022678
  C      -6.138387      3.145819      7.653831
  C      -6.807530      4.518765      7.529750
  C      -8.344313      4.473269      7.555554
  C      -9.081240      3.992743      6.323931
  N      -8.410678      3.480368      5.290544
  C      -9.117953      3.008900      4.218297
  N     -10.414966      3.047627      4.049692
  C     -11.138990      3.608660      5.071590
  C     -12.541103      3.712268      4.934970
  C     -13.295758      4.253656      5.955669
  C     -12.679888      4.704264      7.147545
  C     -11.315471      4.619972      7.305424
  C     -10.509735      4.081238      6.269245
  H      -3.898739      1.350082      2.730944
  H      -5.190993      1.412142      3.925873
  H      -4.035411     -0.697676      5.001871
  H      -3.185891     -0.822506      3.464813
  H      -5.134039     -2.215030      3.240084
  H      -6.174723     -1.051695      4.103296
  H      -8.472544      1.190540      1.136747
  H      -5.612311      0.368415     -2.351319
  H      -3.490023     -0.900451     -2.620871
  H      -2.495475     -2.084369     -0.692193
  H      -3.583001     -1.977825      1.510529
  H      -4.615844      6.435154      5.548253
  H      -3.157058      7.159932      6.233873
  H      -2.143595      7.201260      3.919775
  H      -3.594617      8.190766      4.133091
  H      -3.570542      6.897350      1.964963
  H      -3.535671      5.396176      2.855675
  H      -7.870721      7.747785      4.560775
  H      -9.420532      4.772874      1.461643
  H      -8.333852      3.359009     -0.283459
  H      -5.871968      3.376788     -0.544225
  H      -4.451569      4.792434      0.906695
  H      -6.277324      2.778216      8.677732
  H      -6.654309      2.447999      6.988583
  H      -6.470226      5.159428      8.354791
  H      -6.473393      4.996514      6.605947
  H      -8.689564      3.844897      8.396984
  H      -8.719569      5.483231      7.786604
  H      -8.516511      2.555244      3.415913
  H     -12.994909      3.351550      4.008990
  H     -14.377138      4.335180      5.846816
  H     -13.293449      5.123552      7.944201
  H     -10.854717      4.973815      8.228654
  N      -5.459461      3.802236      4.826866
  H      -6.527925      3.814488      4.741156
97
Coordinates from ORCA-job orca E -6203.618635752595
  N      -3.330604      1.839487      4.746725
  Mo     -3.957715      3.485590      5.625906
  N      -4.697013      3.108085      7.407436
  C      -3.795005      2.804801      8.517880
  C      -2.513148      2.169371      7.996662
  N      -2.031546      2.943965      6.831174
  C      -1.193125      2.159948      5.894209
  C      -2.057075      1.200471      5.093941
  C      -1.366017      4.219589      7.198862
  C      -1.550557      5.207375      6.050787
  N      -2.957847      5.186831      5.638398
  H      -1.505584      0.899155      4.177496
  H      -2.239892      0.270624      5.672562
  H      -0.714082      2.882493      5.211743
  H      -0.387972      1.620671      6.434966
  H      -1.274451      6.218916      6.386991
  H      -0.882685      4.965488      5.205939
  H      -1.865873      4.614144      8.092911
  H      -0.302560      4.047091      7.444208
  H      -4.280771      2.101002      9.211910
  H      -3.567121      3.719013      9.100282
  H      -2.731506      1.150140      7.650331
  H      -1.739912      2.109818      8.783435
  C      -4.186054      1.068951      3.815191
  C      -4.115099     -0.457470      3.963254
  C      -5.368703     -1.155071      3.395208
  C      -5.906455     -0.558371      2.121407
  N      -7.044952      0.097770      2.253603
  C      -7.568097      0.663300      1.130218
  N      -7.059839      0.675945     -0.104243
  C      -5.883492      0.010329     -0.267306
  C      -5.287676     -0.013674     -1.558014
  C      -4.107511     -0.696188     -1.745329
  C      -3.485333     -1.393812     -0.665551
  C      -4.051828     -1.383064      0.608876
  C      -5.250522     -0.668602      0.837962
  C      -3.583195      6.512639      5.433527
  C      -3.317403      7.155262      4.055861
  C      -3.973874      6.413877      2.889199
  C      -5.480971      6.366203      2.916266
  N      -6.122565      7.116780      3.784618
  C      -7.472870      7.014634      3.828075
  N      -8.242606      6.246456      3.107878
  C      -7.605680      5.486625      2.177858
  C      -8.369639      4.652005      1.347648
  C      -7.750804      3.886902      0.389033
  C      -6.353605      3.924587      0.225166
  C      -5.585722      4.719923      1.032852
  C      -6.192042      5.515629      2.027649
  C      -6.141100      3.148315      7.718629
  C      -6.757584      4.561708      7.576138
  C      -8.285440      4.549570      7.591067
  C      -8.958793      4.063527      6.327623
  N      -8.227745      3.571562      5.332390
  C      -8.865979      3.086763      4.221155
  N     -10.146209      3.086472      3.987596
  C     -10.930361      3.629691      4.972797
  C     -12.320278      3.701152      4.764835
  C     -13.133836      4.237702      5.751887
  C     -12.590549      4.706477      6.977153
  C     -11.236325      4.647676      7.203419
  C     -10.375241      4.120715      6.203301
  H      -3.920673      1.332844      2.777197
  H      -5.217658      1.396851      3.973966
  H      -4.055505     -0.738429      5.027856
  H      -3.204982     -0.837009      3.468138
  H      -5.146394     -2.228419      3.251901
  H      -6.184688     -1.080040      4.139724
  H      -8.513129      1.173735      1.278024
  H      -5.801580      0.512019     -2.382136
  H      -3.655635     -0.716707     -2.739310
  H      -2.571076     -1.949726     -0.843070
  H      -3.582104     -1.932007      1.433674
  H      -4.665339      6.422736      5.575789
  H      -3.215719      7.192158      6.233866
  H      -2.232168      7.214329      3.872263
  H      -3.696939      8.192128      4.095974
  H      -3.663096      6.880641      1.937919
  H      -3.599960      5.374517      2.840000
  H      -7.967945      7.652877      4.567718
  H      -9.448637      4.631729      1.505089
  H      -8.334483      3.232082     -0.249927
  H      -5.891665      3.305462     -0.541214
  H      -4.509500      4.754158      0.897268
  H      -6.300745      2.790310      8.759954
  H      -6.662895      2.438213      7.049053
  H      -6.410268      5.205080      8.407493
  H      -6.404978      5.032556      6.636966
  H      -8.655618      3.931332      8.434984
  H      -8.657605      5.566664      7.809049
  H      -8.224947      2.643614      3.455728
  H     -12.717178      3.328571      3.815753
  H     -14.204671      4.301195      5.587263
  H     -13.247728      5.122990      7.746058
  H     -10.831662      5.014127      8.151655
  N      -5.487053      3.756416      4.899875
  H      -6.523368      3.720375      4.826529
97
Coordinates from ORCA-job orca E -6203.618036623461
  N      -3.320853      1.848607      4.724043
  Mo     -3.953371      3.489040      5.616608
  N      -4.671778      3.100484      7.401587
  C      -3.769183      2.798021      8.512672
  C      -2.485291      2.171093      7.976075
  N      -2.015075      2.950130      6.806064
  C      -1.179867      2.168666      5.854455
  C      -2.050058      1.216521      5.051336
  C      -1.356491      4.225705      7.180879
  C      -1.554970      5.215428      6.042195
  N      -2.961258      5.183112      5.639840
  H      -1.510777      0.925149      4.133485
  H      -2.228759      0.284776      5.615189
  H      -0.702312      2.890148      5.170243
  H      -0.375140      1.622416      6.388094
  H      -1.283320      6.228240      6.383006
  H      -0.891709      4.982726      5.191687
  H      -1.852748      4.611259      8.081713
  H      -0.291008      4.064090      7.414491
  H      -4.244149      2.088282      9.210374
  H      -3.546536      3.713087      9.097107
  H      -2.701179      1.150856      7.628925
  H      -1.708171      2.112560      8.758320
  C      -4.183860      1.073684      3.805422
  C      -4.107109     -0.448284      3.966795
  C      -5.364466     -1.138843      3.412108
  C      -5.924799     -0.557340      2.140380
  N      -7.082524      0.109087      2.260753
  C      -7.621818      0.660853      1.131625
  N      -7.100477      0.649562     -0.087573
  C      -5.897836     -0.020379     -0.234170
  C      -5.268049     -0.064552     -1.507010
  C      -4.080982     -0.750381     -1.675745
  C      -3.477561     -1.424035     -0.589026
  C      -4.062223     -1.391183      0.665928
  C      -5.273521     -0.681064      0.874194
  C      -3.587635      6.493831      5.451943
  C      -3.326755      7.150694      4.094006
  C      -3.971533      6.432994      2.920345
  C      -5.478112      6.385959      2.943217
  N      -6.117683      7.145105      3.837659
  C      -7.481517      7.053149      3.885677
  N      -8.264907      6.281563      3.149093
  C      -7.632992      5.515178      2.191114
  C      -8.410729      4.677046      1.344063
  C      -7.791375      3.906453      0.366181
  C      -6.378580      3.941111      0.202167
  C      -5.598054      4.737067      1.022143
  C      -6.204381      5.539526      2.036345
  C      -6.106212      3.127468      7.698516
  C      -6.742619      4.517656      7.572385
  C      -8.265215      4.480574      7.571384
  C      -8.934083      4.011746      6.304870
  N      -8.193379      3.530761      5.323118
  C      -8.840049      3.081511      4.216976
  N     -10.146550      3.122967      3.972498
  C     -10.935629      3.656006      4.946534
  C     -12.347406      3.770856      4.730709
  C     -13.161926      4.287860      5.706078
  C     -12.605388      4.701932      6.930066
  C     -11.230727      4.606231      7.163344
  C     -10.365976      4.093783      6.173091
  H      -3.929080      1.340429      2.760332
  H      -5.223721      1.402780      3.975081
  H      -4.036817     -0.715806      5.029992
  H      -3.203508     -0.830792      3.475214
  H      -5.156335     -2.194439      3.277244
  H      -6.153055     -1.053366      4.147543
  H      -8.571988      1.177575      1.265633
  H      -5.760052      0.444496     -2.333793
  H      -3.602877     -0.786844     -2.655537
  H      -2.553309     -1.975762     -0.747460
  H      -3.595389     -1.919449      1.494934
  H      -4.665537      6.396791      5.590414
  H      -3.220275      7.157861      6.250312
  H      -2.249518      7.215688      3.921363
  H      -3.707978      8.173603      4.147223
  H      -3.659567      6.908969      1.976443
  H      -3.592838      5.403827      2.866076
  H      -7.969562      7.687447      4.639623
  H      -9.492059      4.650948      1.500571
  H      -8.382688      3.251546     -0.281209
  H      -5.915915      3.321256     -0.571210
  H      -4.514678      4.762982      0.888466
  H      -6.257786      2.756212      8.723256
  H      -6.622546      2.430135      7.022054
  H      -6.401834      5.142275      8.407584
  H      -6.400089      5.008464      6.655919
  H      -8.630443      3.849817      8.398924
  H      -8.650545      5.483640      7.799171
  H      -8.193445      2.648099      3.456672
  H     -12.751889      3.438688      3.781722
  H     -14.248297      4.380553      5.537215
  H     -13.265152      5.104772      7.694522
  H     -10.817537      4.934791      8.111050
  N      -5.515056      3.785768      4.884866
  H      -6.555631      3.784830      4.818917
97
Coordinates from ORCA-job orca E -6203.619117866921
  N      -3.320950      1.858040      4.715373
  Mo     -3.945240      3.501719      5.585577
  N      -4.692218      3.120493      7.364197
  C      -3.808530      2.810532      8.485286
  C      -2.525685      2.175978      7.967425
  N      -2.032590      2.948189      6.804156
  C      -1.194343      2.163776      5.872530
  C      -2.059322      1.215588      5.069263
  C      -1.362779      4.212662      7.184187
  C      -1.531063      5.204085      6.044853
  N      -2.935814      5.188931      5.621857
  H      -1.512585      0.911234      4.164562
  H      -2.249956      0.294886      5.638949
  H      -0.709182      2.873884      5.195922
  H      -0.405906      1.625942      6.412924
  H      -1.254667      6.212452      6.391764
  H      -0.856634      4.967837      5.202663
  H      -1.868398      4.605765      8.076008
  H      -0.302909      4.035155      7.435030
  H      -4.299522      2.101326      9.172423
  H      -3.590444      3.720298      9.074695
  H      -2.748801      1.159358      7.616505
  H      -1.755646      2.110733      8.755735
  C      -4.175526      1.087082      3.782361
  C      -4.110552     -0.437412      3.948397
  C      -5.373125     -1.145163      3.376390
  C      -5.914551     -0.558524      2.094157
  N      -7.055114      0.131873      2.175427
  C      -7.542991      0.673955      1.031366
  N      -7.006260      0.638239     -0.153612
  C      -5.838006     -0.049533     -0.262386
  C      -5.191766     -0.115361     -1.513042
  C      -4.010686     -0.825697     -1.648128
  C      -3.438637     -1.494839     -0.544880
  C      -4.038923     -1.438573      0.681608
  C      -5.244652     -0.705589      0.856038
  C      -3.519432      6.520051      5.425275
  C      -3.206689      7.149671      4.058405
  C      -3.872534      6.413424      2.890866
  C      -5.386849      6.426522      2.917608
  N      -6.001362      7.215026      3.813344
  C      -7.366854      7.171881      3.860072
  N      -8.177762      6.424522      3.118316
  C      -7.574403      5.633197      2.160664
  C      -8.384896      4.820609      1.309341
  C      -7.793290      4.025926      0.340638
  C      -6.381554      4.009062      0.186281
  C      -5.568976      4.780605      1.007741
  C      -6.145082      5.603759      2.013937
  C      -6.136748      3.164295      7.665509
  C      -6.792449      4.542174      7.538817
  C      -8.329515      4.504382      7.546599
  C      -9.045690      4.013674      6.307748
  N      -8.359042      3.514043      5.284835
  C      -9.046621      3.014848      4.214664
  N     -10.337315      3.007373      4.037848
  C     -11.076219      3.556534      5.048503
  C     -12.470556      3.608951      4.903911
  C     -13.241403      4.141485      5.912999
  C     -12.653172      4.634980      7.104151
  C     -11.294658      4.597896      7.269956
  C     -10.471529      4.065845      6.243832
  H      -3.899841      1.345640      2.746047
  H      -5.204319      1.416883      3.926934
  H      -4.057583     -0.702661      5.015233
  H      -3.195211     -0.827393      3.478145
  H      -5.142944     -2.230819      3.238514
  H      -6.201253     -1.071316      4.113565
  H      -8.492292      1.214713      1.132886
  H      -5.650866      0.392571     -2.353678
  H      -3.511416     -0.879030     -2.617775
  H      -2.507252     -2.066575     -0.675782
  H      -3.591006     -1.966315      1.525774
  H      -4.609270      6.463559      5.552978
  H      -3.139759      7.178620      6.222878
  H      -2.111469      7.172285      3.888507
  H      -3.552883      8.201024      4.092914
  H      -3.536482      6.856640      1.927769
  H      -3.529622      5.360117      2.853562
  H      -7.831403      7.815312      4.611545
  H      -9.465161      4.838878      1.457164
  H      -8.406633      3.387237     -0.305288
  H      -5.940334      3.371728     -0.581128
  H      -4.482386      4.763863      0.876379
  H      -6.288125      2.794326      8.683902
  H      -6.656046      2.475083      6.995515
  H      -6.460005      5.178500      8.365587
  H      -6.448442      5.020572      6.620231
  H      -8.688995      3.881880      8.388589
  H      -8.709306      5.518707      7.765841
  H      -8.435097      2.579321      3.417316
  H     -12.902268      3.216247      3.978720
  H     -14.316766      4.183155      5.798253
  H     -13.282079      5.049100      7.895344
  H     -10.854818      4.981626      8.192266
  N      -5.485785      3.799089      4.854186
  H      -6.559942      3.821705      4.764380
97
Coordinates from ORCA-job orca E -6203.619554581139
  N      -3.308620      1.837582      4.711846
  Mo     -3.948685      3.486890      5.589817
  N      -4.698815      3.108771      7.369303
  C      -3.806446      2.811693      8.484504
  C      -2.518833      2.176810      7.971977
  N      -2.029265      2.948178      6.810782
  C      -1.185671      2.164206      5.884446
  C      -2.041341      1.205798      5.072892
  C      -1.369841      4.223545      7.185850
  C      -1.548630      5.212267      6.041514
  N      -2.950374      5.186568      5.622176
  H      -1.484585      0.906403      4.165652
  H      -2.228197      0.277746      5.643901
  H      -0.703072      2.884003      5.213968
  H      -0.394521      1.626136      6.429951
  H      -1.276486      6.222742      6.383274
  H      -0.875624      4.976775      5.199140
  H      -1.877413      4.616507      8.076820
  H      -0.308800      4.054746      7.437834
  H      -4.294510      2.107740      9.178057
  H      -3.588271      3.728378      9.065625
  H      -2.732713      1.156217      7.625876
  H      -1.751732      2.122935      8.761634
  C      -4.158895      1.069416      3.777197
  C      -4.098015     -0.452665      3.944142
  C      -5.355573     -1.142795      3.374554
  C      -5.889588     -0.565796      2.093927
  N      -7.035408      0.100728      2.196677
  C      -7.546956      0.644671      1.065208
  N      -7.021981      0.628177     -0.143941
  C      -5.840409     -0.044636     -0.278052
  C      -5.225766     -0.095360     -1.549139
  C      -4.044960     -0.786981     -1.710251
  C      -3.454595     -1.463472     -0.619849
  C      -4.036423     -1.425606      0.632285
  C      -5.225241     -0.702959      0.834299
  C      -3.564452      6.501844      5.429511
  C      -3.291712      7.153278      4.083367
  C      -3.938013      6.430307      2.911763
  C      -5.440534      6.396608      2.915518
  N      -6.089262      7.151877      3.772897
  C      -7.438395      7.067969      3.790692
  N      -8.202117      6.313664      3.051755
  C      -7.555992      5.550527      2.134675
  C      -8.313796      4.725422      1.290803
  C      -7.685204      3.950145      0.350503
  C      -6.284495      3.968825      0.213970
  C      -5.522996      4.761004      1.032703
  C      -6.141638      5.563190      2.013680
  C      -6.144291      3.147550      7.687364
  C      -6.785193      4.547383      7.556655
  C      -8.316666      4.517587      7.580910
  C      -9.028260      4.032172      6.333116
  N      -8.335250      3.546826      5.304045
  C      -9.018095      3.074421      4.214256
  N     -10.312231      3.085009      4.028332
  C     -11.060392      3.623696      5.045802
  C     -12.465847      3.712857      4.889590
  C     -13.243478      4.240498      5.907408
  C     -12.648584      4.685585      7.114022
  C     -11.281127      4.613632      7.291031
  C     -10.454472      4.095333      6.258481
  H      -3.880481      1.331844      2.737919
  H      -5.192427      1.402974      3.929601
  H      -4.042541     -0.712896      5.010408
  H      -3.194327     -0.848130      3.470212
  H      -5.145602     -2.210364      3.244313
  H      -6.165011     -1.052207      4.107371
  H      -8.519498      1.169368      1.187963
  H      -5.721184      0.415591     -2.382018
  H      -3.578601     -0.828337     -2.692178
  H      -2.553170     -2.026498     -0.775248
  H      -3.589950     -1.959766      1.465357
  H      -4.647378      6.414213      5.553478
  H      -3.197598      7.161868      6.235473
  H      -2.209355      7.213253      3.919800
  H      -3.667054      8.175749      4.128024
  H      -3.617813      6.894479      1.974099
  H      -3.568298      5.396083      2.863728
  H      -7.944412      7.723081      4.511459
  H      -9.392816      4.719144      1.427773
  H      -8.263364      3.297036     -0.294139
  H      -5.810288      3.336458     -0.539861
  H      -4.439889      4.778142      0.915406
  H      -6.291323      2.781731      8.728734
  H      -6.669552      2.438647      7.018821
  H      -6.441249      5.196938      8.390212
  H      -6.441105      5.021556      6.616286
  H      -8.671215      3.891139      8.423954
  H      -8.687027      5.531389      7.808286
  H      -8.399188      2.639303      3.419620
  H     -12.903887      3.358278      3.953324
  H     -14.326894      4.316031      5.782336
  H     -13.278121      5.093781      7.906553
  H     -10.837270      4.965218      8.225384
  N      -5.457595      3.780892      4.852352
  H      -6.521403      3.805783      4.833170
97
Coordinates from ORCA-job orca E -6203.617549152515
  N      -3.339523      1.845776      4.741799
  Mo     -3.969906      3.488800      5.631795
  N      -4.688280      3.099744      7.420684
  C      -3.783148      2.799423      8.527039
  C      -2.500681      2.172608      7.992330
  N      -2.032383      2.949773      6.821699
  C      -1.195576      2.167768      5.875062
  C      -2.067805      1.207440      5.076812
  C      -1.370181      4.223895      7.192372
  C      -1.564532      5.211213      6.049279
  N      -2.973192      5.188040      5.643585
  H      -1.524104      0.905072      4.155917
  H      -2.252107      0.273994      5.655378
  H      -0.717774      2.893065      5.185920
  H      -0.384249      1.623581      6.413965
  H      -1.288602      6.223518      6.386642
  H      -0.899953      4.971803      5.201066
  H      -1.866522      4.614338      8.090286
  H      -0.304296      4.057490      7.428784
  H      -4.258856      2.091007      9.224591
  H      -3.558254      3.714676      9.110387
  H      -2.716299      1.152440      7.647529
  H      -1.721891      2.115863      8.774055
  C      -4.201952      1.080625      3.814040
  C      -4.143614     -0.442979      3.972946
  C      -5.399852     -1.132050      3.408022
  C      -5.944295     -0.549108      2.135778
  N      -7.059249      0.102451      2.262784
  C      -7.577759      0.659275      1.139359
  N      -7.084216      0.663773     -0.089510
  C      -5.911251      0.004367     -0.246058
  C      -5.290284     -0.022609     -1.529829
  C      -4.093482     -0.695538     -1.710943
  C      -3.464393     -1.379087     -0.629607
  C      -4.054182     -1.365510      0.638299
  C      -5.286469     -0.662228      0.860483
  C      -3.596566      6.512677      5.434566
  C      -3.322294      7.151088      4.052400
  C      -3.965782      6.400844      2.884553
  C      -5.474165      6.347457      2.909386
  N      -6.112176      7.090023      3.792556
  C      -7.466959      6.984653      3.836262
  N      -8.244152      6.217624      3.102452
  C      -7.614231      5.470592      2.155508
  C      -8.387582      4.642097      1.308597
  C      -7.775171      3.891648      0.337492
  C      -6.368583      3.926603      0.178099
  C      -5.589601      4.712018      0.999174
  C      -6.194124      5.502250      2.006596
  C      -6.123637      3.132143      7.727552
  C      -6.744062      4.533881      7.618886
  C      -8.268866      4.512202      7.613524
  C      -8.930050      4.057306      6.335368
  N      -8.181754      3.594440      5.339060
  C      -8.811722      3.139105      4.218625
  N     -10.107361      3.154083      3.975693
  C     -10.907217      3.670952      4.960538
  C     -12.310067      3.755437      4.743995
  C     -13.133739      4.250677      5.730650
  C     -12.591010      4.669826      6.964189
  C     -11.226872      4.603693      7.198709
  C     -10.354479      4.115525      6.199745
  H      -3.932115      1.341815      2.775090
  H      -5.231654      1.416313      3.970288
  H      -4.087006     -0.710596      5.038389
  H      -3.235647     -0.833960      3.487878
  H      -5.192270     -2.192359      3.269296
  H      -6.198373     -1.046592      4.142227
  H      -8.507208      1.167506      1.283781
  H      -5.791907      0.493999     -2.354256
  H      -3.612722     -0.716610     -2.698997
  H      -2.500419     -1.924739     -0.801849
  H      -3.563922     -1.902285      1.463911
  H      -4.680086      6.424872      5.573732
  H      -3.229966      7.194002      6.230921
  H      -2.235753      7.210813      3.873025
  H      -3.705464      8.189501      4.085303
  H      -3.649223      6.862231      1.926971
  H      -3.587240      5.361573      2.848182
  H      -7.956671      7.610150      4.587866
  H      -9.468338      4.615698      1.461793
  H      -8.368471      3.246872     -0.312127
  H      -5.907985      3.316149     -0.595833
  H      -4.508416      4.741756      0.867732
  H      -6.276450      2.752541      8.751546
  H      -6.649358      2.444067      7.046623
  H      -6.398121      5.145840      8.463456
  H      -6.392800      5.032066      6.708149
  H      -8.641786      3.875132      8.432529
  H      -8.648630      5.515647      7.849995
  H      -8.154214      2.711702      3.450839
  H     -12.704426      3.419866      3.788155
  H     -14.213114      4.319767      5.560797
  H     -13.255818      5.052974      7.734180
  H     -10.823785      4.934691      8.153247
  N      -5.522349      3.766739      4.908841
  H      -6.562595      3.745632      4.836120
97
Coordinates from ORCA-job orca E -6203.617757751408
  N      -3.330932      1.861600      4.731743
  Mo     -3.960203      3.496539      5.619383
  N      -4.680357      3.103682      7.404913
  C      -3.780394      2.799582      8.516986
  C      -2.498830      2.173646      7.982460
  N      -2.026260      2.952567      6.812546
  C      -1.191680      2.172108      5.864565
  C      -2.060984      1.225262      5.066168
  C      -1.362275      4.222969      7.186589
  C      -1.555299      5.213918      6.047805
  N      -2.964581      5.189417      5.644115
  H      -1.520863      0.929403      4.153617
  H      -2.241433      0.300201      5.632904
  H      -0.713912      2.887998      5.181515
  H      -0.391448      1.630077      6.396127
  H      -1.280929      6.225278      6.390224
  H      -0.891006      4.980332      5.197214
  H      -1.858419      4.610649      8.086220
  H      -0.296818      4.055721      7.422159
  H      -4.257661      2.088322      9.212186
  H      -3.558295      3.712771      9.103690
  H      -2.718025      1.154872      7.633889
  H      -1.720200      2.112455      8.764531
  C      -4.187696      1.086519      3.804529
  C      -4.112500     -0.443681      3.965089
  C      -5.376068     -1.152714      3.404808
  C      -5.935213     -0.557871      2.132116
  N      -7.111895      0.120930      2.244601
  C      -7.638177      0.677606      1.111299
  N      -7.094856      0.660378     -0.098747
  C      -5.888689     -0.019274     -0.238142
  C      -5.256103     -0.069843     -1.505002
  C      -4.107408     -0.765948     -1.663339
  C      -3.517851     -1.442201     -0.572366
  C      -4.081019     -1.402800      0.672892
  C      -5.277012     -0.683143      0.872439
  C      -3.573565      6.511871      5.451969
  C      -3.287441      7.153309      4.079851
  C      -3.939115      6.414791      2.909209
  C      -5.451641      6.389101      2.933750
  N      -6.082306      7.156729      3.832957
  C      -7.448229      7.082887      3.877475
  N      -8.242179      6.321748      3.132493
  C      -7.622492      5.548935      2.169984
  C      -8.413112      4.724253      1.313466
  C      -7.805839      3.952121      0.336338
  C      -6.392946      3.966738      0.182420
  C      -5.598941      4.746597      1.009200
  C      -6.192624      5.552622      2.022233
  C      -6.116153      3.142585      7.703091
  C      -6.747105      4.534018      7.591869
  C      -8.275696      4.505597      7.578748
  C      -8.939815      4.043644      6.306786
  N      -8.198672      3.583771      5.311435
  C      -8.832559      3.113107      4.202195
  N     -10.121937      3.102336      3.966833
  C     -10.913694      3.616636      4.950624
  C     -12.306844      3.671152      4.741972
  C     -13.128373      4.173203      5.725196
  C     -12.594130      4.629301      6.952064
  C     -11.236098      4.587294      7.179281
  C     -10.363885      4.089353      6.180760
  H      -3.919365      1.348886      2.766344
  H      -5.221034      1.415142      3.958548
  H      -4.049322     -0.715774      5.031711
  H      -3.193153     -0.827322      3.477909
  H      -5.145618     -2.234511      3.258763
  H      -6.194978     -1.084780      4.150546
  H      -8.596585      1.204124      1.238765
  H      -5.730669      0.440465     -2.336128
  H      -3.638256     -0.807806     -2.639740
  H      -2.607363     -2.003393     -0.723906
  H      -3.620682     -1.935239      1.505978
  H      -4.657998      6.433667      5.590235
  H      -3.198310      7.177632      6.247197
  H      -2.198332      7.202073      3.904394
  H      -3.658584      8.194568      4.120995
  H      -3.614916      6.873090      1.950581
  H      -3.572390      5.373846      2.867882
  H      -7.925298      7.709043      4.633338
  H      -9.494270      4.715864      1.461425
  H      -8.407197      3.311898     -0.315830
  H      -5.939349      3.348565     -0.588858
  H      -4.515936      4.755314      0.881081
  H      -6.273907      2.761966      8.716528
  H      -6.636710      2.462452      7.022039
  H      -6.411718      5.146638      8.431878
  H      -6.393209      5.029662      6.687417
  H      -8.651279      3.868164      8.398956
  H      -8.661842      5.511714      7.810624
  H      -8.183050      2.704726      3.428423
  H     -12.695039      3.308051      3.790411
  H     -14.201911      4.219725      5.561520
  H     -13.262107      5.021000      7.723225
  H     -10.838125      4.943776      8.128235
  N      -5.529197      3.786877      4.905575
  H      -6.577253      3.793203      4.834734
97
Coordinates from ORCA-job orca E -6203.616212469809
  N      -3.306312      1.841285      4.700868
  Mo     -3.940085      3.492702      5.560999
  N      -4.703639      3.124423      7.337815
  C      -3.824470      2.828498      8.466165
  C      -2.537885      2.184371      7.965950
  N      -2.035423      2.943913      6.804076
  C      -1.194859      2.151754      5.886225
  C      -2.050601      1.200100      5.075090
  C      -1.369578      4.211882      7.182759
  C      -1.528385      5.198516      6.037667
  N      -2.927199      5.179811      5.603803
  H      -1.492794      0.890467      4.179499
  H      -2.249372      0.283346      5.645427
  H      -0.705267      2.856355      5.218413
  H      -0.418876      1.615828      6.434475
  H      -1.253262      6.207292      6.381780
  H      -0.848874      4.959335      5.201676
  H      -1.883553      4.609649      8.067939
  H      -0.312747      4.037567      7.444390
  H      -4.321052      2.129574      9.157704
  H      -3.608348      3.744913      9.045772
  H      -2.758193      1.164173      7.623612
  H      -1.775200      2.129600      8.759488
  C      -4.150190      1.072902      3.758626
  C      -4.109965     -0.442210      3.941300
  C      -5.369471     -1.120389      3.364529
  C      -5.893833     -0.541879      2.075581
  N      -7.043040      0.150404      2.146190
  C      -7.521374      0.689453      0.998095
  N      -6.975989      0.649777     -0.183087
  C      -5.810019     -0.037788     -0.281410
  C      -5.161114     -0.104730     -1.529049
  C      -3.942281     -0.813161     -1.654786
  C      -3.384438     -1.480267     -0.546499
  C      -4.014552     -1.423462      0.676555
  C      -5.216353     -0.691924      0.841769
  C      -3.510680      6.500660      5.399175
  C      -3.203489      7.132952      4.057636
  C      -3.850816      6.409409      2.888868
  C      -5.356199      6.418041      2.885427
  N      -5.994037      7.206841      3.758683
  C      -7.353569      7.169828      3.773993
  N      -8.138681      6.431387      3.017692
  C      -7.505439      5.636503      2.084784
  C      -8.288465      4.830839      1.221564
  C      -7.671345      4.027387      0.268706
  C      -6.261539      4.001493      0.145005
  C      -5.476587      4.772097      0.981035
  C      -6.080558      5.600044      1.970428
  C      -6.152066      3.164287      7.648757
  C      -6.818640      4.545908      7.512964
  C      -8.356794      4.501097      7.545481
  C      -9.115082      3.991880      6.333407
  N      -8.473722      3.490882      5.286121
  C      -9.205435      2.990615      4.244742
  N     -10.505299      2.984838      4.116393
  C     -11.204908      3.540155      5.151347
  C     -12.614512      3.608986      5.058996
  C     -13.348634      4.154351      6.095463
  C     -12.704968      4.640154      7.261760
  C     -11.330896      4.585834      7.377104
  C     -10.546291      4.046361      6.321555
  H      -3.855131      1.321942      2.723379
  H      -5.179235      1.415026      3.886458
  H      -4.069899     -0.692703      5.009746
  H      -3.211997     -0.851708      3.487439
  H      -5.166188     -2.193413      3.240270
  H      -6.183511     -1.021836      4.091019
  H      -8.463896      1.232865      1.089921
  H      -5.627604      0.402257     -2.374919
  H      -3.431474     -0.867983     -2.621102
  H      -2.467946     -2.048222     -0.668405
  H      -3.588481     -1.949126      1.523071
  H      -4.595893      6.437365      5.509879
  H      -3.140139      7.153577      6.200529
  H      -2.117621      7.168008      3.908644
  H      -3.556582      8.161552      4.089897
  H      -3.510076      6.854306      1.948493
  H      -3.505000      5.366808      2.854905
  H      -7.843964      7.836706      4.502227
  H      -9.369464      4.858865      1.351632
  H      -8.267781      3.395305     -0.390674
  H      -5.798686      3.355679     -0.611393
  H      -4.389167      4.752111      0.871059
  H      -6.292127      2.798777      8.683428
  H      -6.674755      2.458499      6.984793
  H      -6.484433      5.202895      8.336720
  H      -6.478653      5.013758      6.574100
  H      -8.695298      3.885321      8.403275
  H      -8.728700      5.517909      7.762557
  H      -8.622097      2.551659      3.433003
  H     -13.090715      3.223180      4.152521
  H     -14.436838      4.212738      6.019616
  H     -13.304155      5.063776      8.073017
  H     -10.848799      4.967207      8.280496
  N      -5.449982      3.797349      4.819241
  H      -6.532103      3.818974      4.763383
97
Coordinates from ORCA-job orca E -6203.619504768416
  N      -3.315759      1.847415      4.725046
  Mo     -3.954295      3.499163      5.607369
  N      -4.706851      3.111756      7.385460
  C      -3.821814      2.813142      8.503632
  C      -2.532130      2.181814      7.991520
  N      -2.041186      2.955427      6.828279
  C      -1.190815      2.172061      5.900444
  C      -2.052110      1.209290      5.087421
  C      -1.379732      4.226887      7.209053
  C      -1.550601      5.214324      6.060931
  N      -2.951937      5.197280      5.632483
  H      -1.496029      0.902099      4.176169
  H      -2.248122      0.278527      5.667990
  H      -0.700628      2.898482      5.220613
  H      -0.391338      1.626350      6.454283
  H      -1.275028      6.224695      6.401918
  H      -0.873445      4.972993      5.222547
  H      -1.890532      4.620469      8.097799
  H      -0.319179      4.055983      7.464172
  H      -4.310709      2.105533      9.195109
  H      -3.606652      3.728668      9.088707
  H      -2.744160      1.161230      7.646042
  H      -1.767310      2.124740      8.785409
  C      -4.171451      1.089711      3.782830
  C      -4.133043     -0.442433      3.952812
  C      -5.394020     -1.131837      3.366776
  C      -5.904841     -0.554669      2.080071
  N      -7.026721      0.115358      2.169509
  C      -7.510225      0.665038      1.029918
  N      -6.981894      0.647790     -0.177193
  C      -5.807523     -0.028882     -0.295747
  C      -5.173851     -0.079168     -1.561260
  C      -4.002861     -0.776583     -1.707690
  C      -3.421228     -1.455771     -0.605374
  C      -4.018674     -1.416432      0.642325
  C      -5.221325     -0.691702      0.827406
  C      -3.557995      6.526124      5.405913
  C      -3.250305      7.149733      4.026818
  C      -3.888534      6.394575      2.859450
  C      -5.394845      6.371921      2.866647
  N      -6.028626      7.122087      3.735290
  C      -7.379126      7.045656      3.758272
  N      -8.157062      6.300962      3.013573
  C      -7.529596      5.546554      2.082909
  C      -8.304639      4.738426      1.226319
  C      -7.696579      3.978882      0.270733
  C      -6.295469      3.986769      0.136042
  C      -5.514688      4.753499      0.967274
  C      -6.114177      5.548294      1.959095
  C      -6.149243      3.138931      7.687602
  C      -6.797603      4.529340      7.580126
  C      -8.327783      4.494659      7.598607
  C      -9.052461      4.025442      6.353816
  N      -8.370672      3.549091      5.308928
  C      -9.069141      3.086960      4.229107
  N     -10.372668      3.102166      4.067579
  C     -11.108801      3.630610      5.100629
  C     -12.518758      3.710948      4.972841
  C     -13.279574      4.210425      6.007642
  C     -12.664287      4.642864      7.203146
  C     -11.293939      4.584195      7.352740
  C     -10.482588      4.086741      6.303337
  H      -3.873715      1.349163      2.747187
  H      -5.198616      1.435243      3.921449
  H      -4.101414     -0.700811      5.021753
  H      -3.214686     -0.850886      3.491672
  H      -5.191028     -2.202961      3.238076
  H      -6.215686     -1.033934      4.084589
  H      -8.496858      1.195746      1.143932
  H      -5.649956      0.435781     -2.402292
  H      -3.519775     -0.817538     -2.684208
  H      -2.492685     -2.018371     -0.746446
  H      -3.571302     -1.949822      1.484071
  H      -4.646222      6.454591      5.524461
  H      -3.197431      7.207229      6.206632
  H      -2.159478      7.189985      3.863320
  H      -3.615794      8.195845      4.041959
  H      -3.551156      6.836593      1.898629
  H      -3.528399      5.344719      2.841945
  H      -7.867189      7.683253      4.497615
  H      -9.382993      4.735428      1.362179
  H      -8.291123      3.345733     -0.386837
  H      -5.836001      3.364703     -0.628553
  H      -4.431738      4.758420      0.853035
  H      -6.291119      2.755862      8.713242
  H      -6.672622      2.449102      7.008486
  H      -6.454215      5.152297      8.422894
  H      -6.456087      5.024579      6.661721
  H      -8.675539      3.861864      8.433676
  H      -8.699300      5.501037      7.838025
  H      -8.456178      2.648681      3.421149
  H     -12.971140      3.365063      4.044431
  H     -14.364568      4.272373      5.905426
  H     -13.279912      5.027884      8.009696
  H     -10.834232      4.924882      8.279240
  N      -5.480022      3.798338      4.870822
  H      -6.530279      3.809666      4.790532
97
Coordinates from ORCA-job orca E -6203.617434068050
  N      -3.347388      1.855077      4.735189
  Mo     -3.976399      3.487295      5.626419
  N      -4.684073      3.095250      7.417537
  C      -3.770361      2.795067      8.521827
  C      -2.492115      2.167478      7.981153
  N      -2.030177      2.945503      6.809087
  C      -1.201038      2.162931      5.856476
  C      -2.073157      1.215919      5.062203
  C      -1.366203      4.219666      7.177674
  C      -1.571681      5.212324      6.043449
  N      -2.983610      5.181577      5.652877
  H      -1.533417      0.921266      4.144808
  H      -2.251083      0.285933      5.628693
  H      -0.726531      2.878934      5.172580
  H      -0.397020      1.619979      6.383919
  H      -1.299311      6.224364      6.385941
  H      -0.914180      4.982573      5.187490
  H      -1.855057      4.606555      8.081221
  H      -0.297998      4.054220      7.404672
  H      -4.241659      2.087244      9.223167
  H      -3.541367      3.711590      9.103307
  H      -2.712547      1.147226      7.635629
  H      -1.707768      2.109619      8.757272
  C      -4.201545      1.077625      3.815071
  C      -4.126279     -0.443352      3.978517
  C      -5.388455     -1.140176      3.431144
  C      -5.955918     -0.541791      2.168311
  N      -7.097008      0.121979      2.312434
  C      -7.651061      0.685500      1.196046
  N      -7.154592      0.683991     -0.036777
  C      -5.958983      0.014379     -0.210016
  C      -5.345954     -0.019859     -1.497556
  C      -4.179143     -0.702590     -1.690800
  C      -3.553748     -1.386520     -0.618044
  C      -4.104211     -1.365195      0.651392
  C      -5.317908     -0.654756      0.887037
  C      -3.609846      6.495118      5.470197
  C      -3.351223      7.149300      4.104853
  C      -3.996081      6.414022      2.931354
  C      -5.507486      6.355610      2.944231
  N      -6.160404      7.095910      3.831471
  C      -7.522594      6.996264      3.860390
  N      -8.291902      6.232418      3.112012
  C      -7.646012      5.481243      2.162850
  C      -8.406515      4.649340      1.305282
  C      -7.772870      3.890034      0.337020
  C      -6.360021      3.925649      0.191312
  C      -5.595607      4.718309      1.020767
  C      -6.218437      5.512164      2.027236
  C      -6.119091      3.140303      7.727101
  C      -6.722940      4.551181      7.622506
  C      -8.246773      4.538761      7.610475
  C      -8.874344      4.086527      6.320579
  N      -8.092530      3.649025      5.345136
  C      -8.683183      3.186985      4.208131
  N      -9.965483      3.160775      3.932682
  C     -10.796694      3.649916      4.897477
  C     -12.184305      3.685282      4.644963
  C     -13.043848      4.167027      5.609737
  C     -12.553469      4.619308      6.858664
  C     -11.201874      4.594285      7.128118
  C     -10.293318      4.118156      6.151085
  H      -3.938192      1.333397      2.775832
  H      -5.238405      1.408760      3.971090
  H      -4.053124     -0.709411      5.044017
  H      -3.217435     -0.830428      3.486639
  H      -5.168784     -2.210586      3.281850
  H      -6.190342     -1.069248      4.185037
  H      -8.562569      1.200294      1.350937
  H      -5.845163      0.496812     -2.314235
  H      -3.721407     -0.729799     -2.681124
  H      -2.624404     -1.939471     -0.799253
  H      -3.611303     -1.903770      1.470614
  H      -4.690540      6.396775      5.616830
  H      -3.234309      7.162346      6.266158
  H      -2.267367      7.222810      3.927016
  H      -3.742871      8.173664      4.157684
  H      -3.682476      6.885959      1.984563
  H      -3.609642      5.386888      2.880949
  H      -8.020669      7.609417      4.612105
  H      -9.491267      4.623604      1.446724
  H      -8.353768      3.241703     -0.318144
  H      -5.884113      3.313572     -0.577204
  H      -4.510931      4.743996      0.901626
  H      -6.284903      2.758707      8.749385
  H      -6.648839      2.456967      7.043008
  H      -6.376434      5.161166      8.468152
  H      -6.360749      5.049795      6.714100
  H      -8.637142      3.901892      8.428097
  H      -8.630798      5.548076      7.841062
  H      -8.007673      2.806098      3.452775
  H     -12.538070      3.326653      3.678038
  H     -14.112790      4.199996      5.412502
  H     -13.249403      4.995386      7.613216
  H     -10.837813      4.947150      8.093241
  N      -5.539773      3.768233      4.921917
  H      -6.576372      3.787193      4.884532
97
Coordinates from ORCA-job orca E -6203.623012642064
  N      -3.317117      1.851337      4.717630
  Mo     -3.950455      3.497046      5.593641
  N      -4.697524      3.109688      7.371110
  C      -3.809435      2.807360      8.491406
  C      -2.523056      2.175717      7.975226
  N      -2.034126      2.949401      6.811579
  C      -1.192079      2.166725      5.878680
  C      -2.054342      1.211759      5.074351
  C      -1.369745      4.217391      7.193787
  C      -1.544604      5.208879      6.053338
  N      -2.948176      5.188540      5.630755
  H      -1.505751      0.903838      4.167295
  H      -2.244501      0.289680      5.649163
  H      -0.710097      2.884483      5.201037
  H      -0.398250      1.627704      6.421691
  H      -1.270039      6.218040      6.399878
  H      -0.870547      4.975180      5.210428
  H      -1.877433      4.607330      8.086371
  H      -0.308524      4.046203      7.444264
  H      -4.296801      2.099344      9.182635
  H      -3.592467      3.721126      9.078150
  H      -2.739611      1.156147      7.628301
  H      -1.754731      2.118071      8.764985
  C      -4.168464      1.084263      3.779975
  C      -4.125712     -0.437909      3.959896
  C      -5.387685     -1.126555      3.387790
  C      -5.922066     -0.545896      2.104333
  N      -7.076921      0.134305      2.194376
  C      -7.569081      0.679985      1.053069
  N      -7.020489      0.652832     -0.147164
  C      -5.843821     -0.027367     -0.264624
  C      -5.208613     -0.085665     -1.523523
  C      -4.018595     -0.783272     -1.665012
  C      -3.435346     -1.452800     -0.563228
  C      -4.041645     -1.406178      0.674848
  C      -5.243562     -0.683776      0.856107
  C      -3.549263      6.509416      5.422162
  C      -3.249302      7.140272      4.058891
  C      -3.891772      6.395955      2.890526
  C      -5.401475      6.384062      2.891471
  N      -6.043546      7.161632      3.770743
  C      -7.406243      7.104451      3.789379
  N      -8.189820      6.355919      3.032692
  C      -7.555596      5.573527      2.091002
  C      -8.336731      4.765152      1.222907
  C      -7.719168      3.986704      0.260659
  C      -6.305917      3.980193      0.133349
  C      -5.521249      4.747470      0.973607
  C      -6.126863      5.557916      1.971744
  C      -6.138119      3.142597      7.670837
  C      -6.782848      4.531948      7.570243
  C      -8.314681      4.498805      7.592292
  C      -9.029035      4.033008      6.344844
  N      -8.333570      3.585748      5.314826
  C      -9.012298      3.117852      4.228689
  N     -10.309420      3.096707      4.047575
  C     -11.061586      3.603109      5.068316
  C     -12.469119      3.656874      4.920869
  C     -13.253044      4.154840      5.942416
  C     -12.663757      4.605566      7.146703
  C     -11.291639      4.562616      7.315239
  C     -10.458887      4.072911      6.277752
  H      -3.875212      1.335008      2.744929
  H      -5.198010      1.427267      3.912396
  H      -4.082111     -0.687484      5.029475
  H      -3.219086     -0.847280      3.501595
  H      -5.178110     -2.200528      3.256214
  H      -6.202152     -1.036215      4.118026
  H      -8.521385      1.210852      1.162868
  H      -5.686489      0.421442     -2.363630
  H      -3.529719     -0.830501     -2.637208
  H      -2.513205     -2.014233     -0.700074
  H      -3.596992     -1.933830      1.515985
  H      -4.633813      6.434390      5.541987
  H      -3.182374      7.176371      6.219857
  H      -2.161378      7.183878      3.898378
  H      -3.614182      8.176639      4.086981
  H      -3.553014      6.839040      1.935520
  H      -3.533441      5.351425      2.867038
  H      -7.899684      7.760672      4.524808
  H      -9.420438      4.775356      1.352791
  H      -8.315592      3.359244     -0.403452
  H      -5.843220      3.355797     -0.628964
  H      -4.435496      4.743118      0.863639
  H      -6.288657      2.754483      8.687101
  H      -6.659356      2.461465      6.988038
  H      -6.437331      5.154238      8.409406
  H      -6.439912      5.026678      6.653547
  H      -8.668924      3.862972      8.424584
  H      -8.688586      5.506948      7.834552
  H      -8.388643      2.713172      3.427528
  H     -12.900911      3.298684      3.985396
  H     -14.339098      4.202866      5.825533
  H     -13.301338      4.993848      7.946624
  H     -10.852198      4.918260      8.247764
  N      -5.490473      3.801965      4.859197
  H      -6.548741      3.820119      4.794013
97
Coordinates from ORCA-job orca E -6203.620079816431
  N      -3.320430      1.843742      4.718921
  Mo     -3.964785      3.484672      5.608603
  N      -4.706450      3.096426      7.393078
  C      -3.813509      2.802513      8.508332
  C      -2.525964      2.171059      7.989501
  N      -2.042326      2.945329      6.823494
  C      -1.198202      2.160437      5.890599
  C      -2.057259      1.212945      5.075258
  C      -1.382153      4.221815      7.192876
  C      -1.565500      5.206392      6.047087
  N      -2.968683      5.181658      5.636063
  H      -1.503373      0.921487      4.172100
  H      -2.246501      0.287200      5.635537
  H      -0.709318      2.877889      5.219157
  H      -0.408536      1.614253      6.433525
  H      -1.292914      6.219104      6.383437
  H      -0.896653      4.964785      5.203726
  H      -1.883417      4.618970      8.084079
  H      -0.320497      4.054783      7.438134
  H      -4.296760      2.096595      9.204550
  H      -3.598204      3.720159      9.088497
  H      -2.739009      1.150102      7.642753
  H      -1.754710      2.113767      8.779063
  C      -4.165328      1.078092      3.777345
  C      -4.108081     -0.452506      3.947871
  C      -5.369378     -1.143602      3.384027
  C      -5.911723     -0.562049      2.101165
  N      -7.036564      0.108418      2.198219
  C      -7.569431      0.652738      1.060326
  N      -7.074975      0.630102     -0.143772
  C      -5.879690     -0.041283     -0.270273
  C      -5.225089     -0.088912     -1.538243
  C      -4.044306     -0.780533     -1.693077
  C      -3.467681     -1.453410     -0.596157
  C      -4.052990     -1.414818      0.651896
  C      -5.264009     -0.697140      0.846274
  C      -3.567089      6.511422      5.424520
  C      -3.265431      7.144353      4.056755
  C      -3.902651      6.413081      2.883247
  C      -5.410533      6.402547      2.879658
  N      -6.045374      7.151502      3.755183
  C      -7.399603      7.089017      3.771532
  N      -8.179123      6.353391      3.016680
  C      -7.549398      5.592714      2.082391
  C      -8.321557      4.776026      1.223266
  C      -7.700032      3.977367      0.273791
  C      -6.295173      3.971462      0.145444
  C      -5.522186      4.760889      0.975594
  C      -6.130113      5.581484      1.964886
  C      -6.152057      3.149009      7.706492
  C      -6.784421      4.554872      7.589505
  C      -8.318126      4.533234      7.596298
  C      -9.019870      4.062972      6.338754
  N      -8.314415      3.597159      5.297568
  C      -8.989914      3.133220      4.202497
  N     -10.290356      3.131541      4.023987
  C     -11.046105      3.637831      5.053307
  C     -12.447289      3.682103      4.905999
  C     -13.224234      4.144044      5.933806
  C     -12.636779      4.579636      7.143965
  C     -11.276758      4.562755      7.312911
  C     -10.447097      4.098332      6.269787
  H      -3.873097      1.339479      2.738623
  H      -5.202083      1.420189      3.921314
  H      -4.060718     -0.719359      5.018557
  H      -3.190124     -0.850875      3.470375
  H      -5.156570     -2.215774      3.253837
  H      -6.181865     -1.056449      4.122263
  H      -8.534312      1.180185      1.177528
  H      -5.693541      0.421629     -2.373668
  H      -3.543429     -0.819361     -2.673460
  H      -2.534969     -2.010811     -0.743292
  H      -3.587884     -1.944518      1.490318
  H      -4.656834      6.445058      5.549301
  H      -3.194296      7.179724      6.224368
  H      -2.175340      7.189855      3.902791
  H      -3.636593      8.180210      4.080945
  H      -3.565079      6.861586      1.936904
  H      -3.542256      5.373359      2.852792
  H      -7.880771      7.702222      4.515522
  H      -9.402497      4.788615      1.353327
  H      -8.287308      3.325861     -0.379777
  H      -5.825670      3.321523     -0.611267
  H      -4.436779      4.752772      0.867134
  H      -6.306740      2.772571      8.743120
  H      -6.683835      2.452649      7.029913
  H      -6.450872      5.182599      8.434567
  H      -6.426641      5.045082      6.667496
  H      -8.685021      3.899881      8.432548
  H      -8.690721      5.549314      7.827871
  H      -8.362270      2.726215      3.394934
  H     -12.877236      3.332350      3.966874
  H     -14.301012      4.171919      5.816146
  H     -13.265349      4.930985      7.945874
  H     -10.837328      4.901367      8.249441
  N      -5.486876      3.787630      4.892980
  H      -6.549631      3.863511      4.886725
97
Coordinates from ORCA-job orca E -6203.623109124429
  N      -3.330585      1.844847      4.735545
  Mo     -3.962879      3.487641      5.613754
  N      -4.695036      3.102349      7.400261
  C      -3.799256      2.817548      8.515458
  C      -2.513843      2.184525      7.998796
  N      -2.036332      2.947658      6.827843
  C      -1.199000      2.155461      5.897392
  C      -2.067192      1.199133      5.095588
  C      -1.372062      4.222488      7.191497
  C      -1.555237      5.206336      6.043193
  N      -2.960292      5.183306      5.632145
  H      -1.510601      0.886280      4.188182
  H      -2.267382      0.272714      5.676629
  H      -0.710735      2.865684      5.215676
  H      -0.405260      1.613976      6.443638
  H      -1.280398      6.219043      6.379112
  H      -0.887098      4.963413      5.199278
  H      -1.871461      4.620699      8.084393
  H      -0.308254      4.053689      7.434552
  H      -4.281933      2.119932      9.215734
  H      -3.579695      3.738216      9.087642
  H      -2.729733      1.161336      7.661118
  H      -1.739194      2.135273      8.784236
  C      -4.175098      1.081931      3.790917
  C      -4.138810     -0.437819      3.963596
  C      -5.397647     -1.122836      3.382351
  C      -5.925731     -0.539412      2.104719
  N      -7.068922      0.119153      2.208042
  C      -7.568788      0.662475      1.076310
  N      -7.044157      0.650387     -0.131612
  C      -5.857686     -0.010692     -0.263560
  C      -5.228760     -0.052422     -1.529812
  C      -4.049335     -0.732502     -1.686360
  C      -3.443821     -1.401798     -0.593843
  C      -4.022828     -1.370131      0.652687
  C      -5.246901     -0.664046      0.848967
  C      -3.566427      6.504020      5.416843
  C      -3.288477      7.126823      4.045570
  C      -3.933791      6.373325      2.883725
  C      -5.442525      6.342414      2.889845
  N      -6.083013      7.091015      3.764957
  C      -7.439851      7.018483      3.781589
  N      -8.217138      6.278596      3.025136
  C      -7.581693      5.524291      2.088118
  C      -8.353817      4.724853      1.217698
  C      -7.735984      3.967868      0.258964
  C      -6.328840      3.969183      0.135071
  C      -5.551573      4.728565      0.978071
  C      -6.160077      5.521995      1.972786
  C      -6.135420      3.142291      7.711175
  C      -6.767252      4.541722      7.618720
  C      -8.295805      4.514395      7.614737
  C      -8.983882      4.060749      6.346053
  N      -8.267784      3.621071      5.313386
  C      -8.928814      3.166245      4.206643
  N     -10.223088      3.151432      4.008923
  C     -10.991076      3.638985      5.028809
  C     -12.395502      3.694294      4.861466
  C     -13.196280      4.180660      5.881387
  C     -12.625686      4.615910      7.102080
  C     -11.258460      4.571948      7.290145
  C     -10.408912      4.093619      6.256175
  H      -3.873818      1.328992      2.759573
  H      -5.200399      1.430924      3.914489
  H      -4.102389     -0.693223      5.032306
  H      -3.228069     -0.846658      3.500546
  H      -5.189082     -2.194415      3.240608
  H      -6.212767     -1.035555      4.111598
  H      -8.522077      1.180067      1.200166
  H      -5.721857      0.454842     -2.363182
  H      -3.577525     -0.766700     -2.663305
  H      -2.517344     -1.950910     -0.743003
  H      -3.556691     -1.896424      1.487114
  H      -4.650880      6.426036      5.551574
  H      -3.190677      7.181495      6.206952
  H      -2.203112      7.186530      3.877624
  H      -3.668488      8.156129      4.071129
  H      -3.606629      6.818560      1.932343
  H      -3.566710      5.334406      2.857472
  H      -7.931710      7.648192      4.526399
  H      -9.437120      4.729483      1.342922
  H      -8.326318      3.341119     -0.408259
  H      -5.863336      3.352148     -0.630367
  H      -4.465711      4.728903      0.872655
  H      -6.286441      2.751175      8.734713
  H      -6.664282      2.459857      7.025464
  H      -6.431641      5.146960      8.472906
  H      -6.411894      5.050492      6.715292
  H      -8.660410      3.871623      8.436234
  H      -8.675467      5.519291      7.857384
  H      -8.298361      2.787822      3.407095
  H     -12.813912      3.350964      3.914287
  H     -14.279873      4.232115      5.748585
  H     -13.275178      4.995798      7.898036
  H     -10.832907      4.915767      8.234754
  N      -5.498448      3.773588      4.896710
  H      -6.551000      3.756357      4.843770
97
Coordinates from ORCA-job orca E -6203.619478597792
  N      -3.317218      1.853943      4.726437
  Mo     -3.959819      3.487231      5.619311
  N      -4.688627      3.086353      7.398859
  C      -3.790241      2.785046      8.515560
  C      -2.503484      2.165642      7.988099
  N      -2.028177      2.948914      6.821342
  C      -1.187342      2.172634      5.878501
  C      -2.048870      1.222561      5.070232
  C      -1.372637      4.223341      7.200046
  C      -1.567974      5.214851      6.061584
  N      -2.975726      5.182871      5.652675
  H      -1.504461      0.928871      4.159100
  H      -2.228115      0.296435      5.633010
  H      -0.709925      2.895680      5.202158
  H      -0.389597      1.631962      6.414380
  H      -1.298766      6.226387      6.405748
  H      -0.899830      4.986058      5.211971
  H      -1.874824      4.608140      8.098697
  H      -0.308163      4.062159      7.440016
  H      -4.267012      2.069805      9.210797
  H      -3.574543      3.699948      9.104491
  H      -2.714987      1.146348      7.638346
  H      -1.732114      2.110010      8.772850
  C      -4.166950      1.079500      3.791014
  C      -4.108961     -0.446904      3.969736
  C      -5.373452     -1.142556      3.412269
  C      -5.930104     -0.550527      2.134888
  N      -7.086689      0.127565      2.245641
  C      -7.605513      0.684179      1.111012
  N      -7.065809      0.665083     -0.103798
  C      -5.899425     -0.011778     -0.240914
  C      -5.292325     -0.057138     -1.511981
  C      -4.084226     -0.748024     -1.676592
  C      -3.491522     -1.426509     -0.585259
  C      -4.106396     -1.393070      0.667914
  C      -5.282786     -0.676092      0.871361
  C      -3.591358      6.498098      5.449711
  C      -3.303959      7.130538      4.075483
  C      -3.945489      6.371718      2.909141
  C      -5.459244      6.356622      2.906700
  N      -6.115770      7.136630      3.788449
  C      -7.481319      7.071346      3.798851
  N      -8.256617      6.319737      3.032847
  C      -7.609661      5.538778      2.087834
  C      -8.378973      4.731266      1.210122
  C      -7.744939      3.958095      0.250089
  C      -6.327970      3.960181      0.131843
  C      -5.555784      4.727563      0.978304
  C      -6.175463      5.528126      1.977315
  C      -6.123643      3.130060      7.701026
  C      -6.741625      4.529067      7.611488
  C      -8.272055      4.518465      7.607991
  C      -8.946397      4.072145      6.337891
  N      -8.206752      3.641381      5.329506
  C      -8.844948      3.183931      4.220003
  N     -10.141033      3.152877      3.997977
  C     -10.936865      3.645691      4.997280
  C     -12.341313      3.683300      4.805538
  C     -13.162223      4.154057      5.805235
  C     -12.617729      4.597504      7.030682
  C     -11.249639      4.573336      7.241771
  C     -10.378245      4.105803      6.227192
  H      -3.879688      1.334986      2.752993
  H      -5.204792      1.417617      3.931566
  H      -4.051112     -0.700200      5.038416
  H      -3.205261     -0.849408      3.503015
  H      -5.156177     -2.217846      3.274492
  H      -6.183600     -1.064466      4.156027
  H      -8.579850      1.211152      1.236261
  H      -5.780831      0.457185     -2.342034
  H      -3.595714     -0.783376     -2.657497
  H      -2.559701     -1.983504     -0.741165
  H      -3.660898     -1.926011      1.499488
  H      -4.672610      6.412954      5.578855
  H      -3.222496      7.169002      6.243198
  H      -2.214228      7.180741      3.901941
  H      -3.676002      8.171148      4.105168
  H      -3.598004      6.811096      1.941556
  H      -3.585762      5.319535      2.892961
  H      -7.989511      7.736504      4.533605
  H      -9.466225      4.739425      1.326573
  H      -8.329995      3.329362     -0.417695
  H      -5.854376      3.345989     -0.628373
  H      -4.469849      4.731455      0.876839
  H      -6.285629      2.732589      8.704460
  H      -6.650187      2.467412      7.010984
  H      -6.397864      5.133371      8.459993
  H      -6.381067      5.031156      6.706005
  H      -8.654619      3.878733      8.424745
  H      -8.644064      5.528501      7.850863
  H      -8.182170      2.776815      3.433930
  H     -12.736489      3.327938      3.853810
  H     -14.242412      4.182990      5.654658
  H     -13.282805      4.960623      7.813884
  H     -10.843488      4.919677      8.190203
  N      -5.520068      3.798865      4.897370
  H      -6.582469      3.867091      4.877851
97
Coordinates from ORCA-job orca E -6203.623572396536
  N      -3.323764      1.846124      4.724216
  Mo     -3.962758      3.490159      5.611099
  N      -4.698150      3.095920      7.395390
  C      -3.807269      2.798451      8.513516
  C      -2.519043      2.173298      7.991284
  N      -2.041084      2.950534      6.822497
  C      -1.198378      2.169670      5.885217
  C      -2.062202      1.212154      5.079908
  C      -1.380482      4.223529      7.198221
  C      -1.565596      5.211789      6.056227
  N      -2.970181      5.188859      5.637985
  H      -1.516177      0.905538      4.172497
  H      -2.250625      0.290044      5.653930
  H      -0.718935      2.893293      5.204026
  H      -0.397815      1.629497      6.427370
  H      -1.291577      6.222199      6.399575
  H      -0.893855      4.977595      5.211645
  H      -1.884686      4.613951      8.092097
  H      -0.317994      4.057125      7.444122
  H      -4.289173      2.085581      9.206531
  H      -3.594429      3.714298      9.102028
  H      -2.730223      1.151947      7.645549
  H      -1.745965      2.119492      8.778743
  C      -4.172299      1.084715      3.780595
  C      -4.137072     -0.438477      3.965896
  C      -5.401381     -1.125876      3.395116
  C      -5.944105     -0.547521      2.112854
  N      -7.097329      0.120179      2.208266
  C      -7.613392      0.665710      1.070750
  N      -7.073695      0.647877     -0.133169
  C      -5.877508     -0.019802     -0.257439
  C      -5.233731     -0.064274     -1.520345
  C      -4.049418     -0.748743     -1.669366
  C      -3.453967     -1.419465     -0.572079
  C      -4.046935     -1.385576      0.671292
  C      -5.265949     -0.675233      0.860772
  C      -3.573441      6.507977      5.418570
  C      -3.271490      7.130800      4.050974
  C      -3.902959      6.378653      2.885524
  C      -5.409673      6.371539      2.870768
  N      -6.056054      7.139839      3.741914
  C      -7.414210      7.082707      3.743435
  N      -8.189274      6.345946      2.975235
  C      -7.549574      5.571316      2.042085
  C      -8.319839      4.763929      1.164973
  C      -7.692319      3.974064      0.214949
  C      -6.281402      3.961411      0.106696
  C      -5.508996      4.734974      0.954405
  C      -6.124010      5.551210      1.942955
  C      -6.136781      3.134654      7.697326
  C      -6.768782      4.532800      7.612706
  C      -8.300118      4.507051      7.616691
  C      -8.998578      4.058262      6.352389
  N      -8.292933      3.641185      5.313393
  C      -8.959937      3.186191      4.212006
  N     -10.254246      3.150850      4.026423
  C     -11.018158      3.629457      5.055876
  C     -12.423881      3.666468      4.904489
  C     -13.215606      4.127688      5.934073
  C     -12.636701      4.559938      7.149852
  C     -11.267960      4.536664      7.322483
  C     -10.426866      4.081811      6.278018
  H      -3.869322      1.334530      2.745796
  H      -5.199503      1.435742      3.907991
  H      -4.096549     -0.684515      5.036652
  H      -3.230579     -0.853294      3.513118
  H      -5.193775     -2.196716      3.265005
  H      -6.211650     -1.035852      4.124674
  H      -8.543646      1.186980      1.186265
  H      -5.714593      0.443087     -2.356862
  H      -3.565178     -0.785375     -2.643992
  H      -2.526745     -1.971618     -0.716430
  H      -3.586922     -1.914429      1.509377
  H      -4.658565      6.435841      5.536485
  H      -3.207894      7.179576      6.212326
  H      -2.182997      7.174940      3.894773
  H      -3.641062      8.168363      4.067215
  H      -3.554137      6.810662      1.927825
  H      -3.545459      5.331598      2.877776
  H      -7.911455      7.727988      4.477174
  H      -9.402611      4.780404      1.278883
  H      -8.278271      3.338983     -0.454389
  H      -5.809203      3.323506     -0.647644
  H      -4.422797      4.724147      0.859348
  H      -6.292444      2.733906      8.708093
  H      -6.662688      2.466402      7.006230
  H      -6.428672      5.140898      8.467524
  H      -6.412635      5.040385      6.704886
  H      -8.664442      3.859633      8.435166
  H      -8.674863      5.511773      7.869408
  H      -8.324939      2.798958      3.401938
  H     -12.847230      3.322649      3.960072
  H     -14.299248      4.159990      5.814261
  H     -13.278963      4.916921      7.955007
  H     -10.836401      4.877318      8.263747
  N      -5.508988      3.793764      4.895314
  H      -6.580277      3.855240      4.866680
97
Coordinates from ORCA-job orca E -6203.619972372918
  N      -3.336543      1.843237      4.737285
  Mo     -3.975062      3.477133      5.619624
  N      -4.695674      3.092964      7.414875
  C      -3.793747      2.813425      8.525378
  C      -2.510116      2.180074      8.001855
  N      -2.041156      2.941336      6.828659
  C      -1.206820      2.150694      5.895447
  C      -2.072343      1.197270      5.098248
  C      -1.379712      4.217373      7.187511
  C      -1.566723      5.200195      6.040609
  N      -2.972271      5.172972      5.635214
  H      -1.513809      0.884252      4.194628
  H      -2.271690      0.273925      5.677435
  H      -0.724237      2.854647      5.214944
  H      -0.415501      1.614303      6.435537
  H      -1.293579      6.213441      6.376032
  H      -0.900566      4.958764      5.195263
  H      -1.877501      4.615616      8.080549
  H      -0.314709      4.052070      7.427704
  H      -4.271063      2.118530      9.229503
  H      -3.572394      3.734985      9.093288
  H      -2.727052      1.156426      7.666053
  H      -1.729278      2.133045      8.781662
  C      -4.177061      1.078191      3.790901
  C      -4.139665     -0.443538      3.964911
  C      -5.401529     -1.121224      3.389925
  C      -5.932440     -0.525946      2.116141
  N      -7.056534      0.134536      2.224139
  C      -7.554660      0.681932      1.094253
  N      -7.063412      0.672782     -0.112671
  C      -5.883565      0.011607     -0.249602
  C      -5.251248     -0.025667     -1.518251
  C      -4.067092     -0.705591     -1.679659
  C      -3.472001     -1.379127     -0.590047
  C      -4.049272     -1.353065      0.656681
  C      -5.268732     -0.645988      0.859161
  C      -3.577215      6.494308      5.417208
  C      -3.301558      7.117019      4.051356
  C      -3.940427      6.369698      2.886352
  C      -5.449260      6.334571      2.879150
  N      -6.097845      7.083552      3.752096
  C      -7.458276      7.015988      3.757145
  N      -8.229429      6.271091      2.994102
  C      -7.584544      5.511987      2.060690
  C      -8.351301      4.707857      1.184472
  C      -7.728313      3.954273      0.227477
  C      -6.318879      3.955869      0.112395
  C      -5.543760      4.714642      0.962126
  C      -6.160696      5.511683      1.954891
  C      -6.136351      3.143205      7.737695
  C      -6.756811      4.554280      7.637493
  C      -8.285979      4.536798      7.627408
  C      -8.962321      4.080258      6.352103
  N      -8.237138      3.651529      5.318451
  C      -8.886315      3.192024      4.204953
  N     -10.179983      3.167113      4.001754
  C     -10.956780      3.641446      5.020211
  C     -12.358515      3.677945      4.845385
  C     -13.168146      4.149653      5.862302
  C     -12.609195      4.588998      7.087976
  C     -11.244830      4.562925      7.283928
  C     -10.386402      4.099273      6.253243
  H      -3.872234      1.324656      2.760341
  H      -5.205048      1.427002      3.911459
  H      -4.101416     -0.704476      5.035469
  H      -3.223145     -0.852287      3.495365
  H      -5.194847     -2.194213      3.241614
  H      -6.215572     -1.038169      4.128918
  H      -8.563518      1.200138      1.223163
  H      -5.735634      0.485046     -2.349370
  H      -3.582054     -0.734949     -2.659956
  H      -2.538793     -1.927971     -0.742889
  H      -3.576936     -1.883782      1.489686
  H      -4.662638      6.415058      5.550866
  H      -3.201766      7.173391      6.206131
  H      -2.217271      7.184104      3.890746
  H      -3.688199      8.136363      4.079216
  H      -3.614382      6.816701      1.947879
  H      -3.568490      5.341861      2.858147
  H      -7.952162      7.632157      4.499863
  H      -9.435937      4.711102      1.303603
  H      -8.317440      3.332162     -0.445671
  H      -5.850103      3.345458     -0.652167
  H      -4.455223      4.714416      0.862490
  H      -6.290697      2.758440      8.775837
  H      -6.672801      2.451321      7.053568
  H      -6.420580      5.168451      8.490868
  H      -6.391290      5.054563      6.726898
  H      -8.662160      3.897775      8.453326
  H      -8.663596      5.549829      7.860148
  H      -8.255527      2.843185      3.409606
  H     -12.768216      3.331861      3.894441
  H     -14.250598      4.186447      5.723479
  H     -13.266460      4.957739      7.881426
  H     -10.827844      4.909230      8.232013
  N      -5.501554      3.760769      4.915595
  H      -6.552474      3.737392      4.877060
97
Coordinates from ORCA-job orca E -6203.624100419739
  N      -3.329034      1.850538      4.732931
  Mo     -3.968134      3.486303      5.621624
  N      -4.699689      3.093366      7.405616
  C      -3.801391      2.808059      8.521186
  C      -2.514317      2.179291      8.003123
  N      -2.036940      2.945235      6.832977
  C      -1.200601      2.155965      5.899677
  C      -2.066328      1.204398      5.095963
  C      -1.375822      4.220006      7.199585
  C      -1.561937      5.206173      6.055142
  N      -2.967964      5.181347      5.644810
  H      -1.507993      0.893335      4.192335
  H      -2.266806      0.280172      5.672698
  H      -0.715480      2.866433      5.221345
  H      -0.408517      1.614994      6.441321
  H      -1.288282      6.218493      6.393260
  H      -0.893844      4.967243      5.210037
  H      -1.876305      4.615043      8.093348
  H      -0.311930      4.054389      7.442524
  H      -4.280638      2.106392      9.221657
  H      -3.584202      3.727735      9.095353
  H      -2.727862      1.156912      7.664987
  H      -1.741720      2.131637      8.787697
  C      -4.166514      1.085699      3.784725
  C      -4.125703     -0.436454      3.961217
  C      -5.382382     -1.128994      3.382876
  C      -5.917836     -0.545625      2.104542
  N      -7.075668      0.112376      2.206341
  C      -7.586603      0.653011      1.072256
  N      -7.057806      0.637451     -0.134794
  C      -5.870227     -0.021254     -0.264417
  C      -5.243539     -0.063945     -1.529674
  C      -4.043257     -0.738866     -1.684143
  C      -3.447754     -1.403808     -0.590728
  C      -4.042672     -1.372534      0.655064
  C      -5.251302     -0.669785      0.849477
  C      -3.568395      6.506857      5.419367
  C      -3.280707      7.119977      4.037918
  C      -3.930093      6.357966      2.879839
  C      -5.440778      6.345031      2.879963
  N      -6.079720      7.100738      3.754713
  C      -7.438534      7.043149      3.762916
  N      -8.220266      6.312634      3.000216
  C      -7.586900      5.551229      2.065500
  C      -8.363339      4.759509      1.191788
  C      -7.743973      3.985217      0.237859
  C      -6.333642      3.969583      0.121779
  C      -5.554437      4.726587      0.966356
  C      -6.162351      5.530749      1.957918
  C      -6.138378      3.138173      7.719915
  C      -6.762056      4.540095      7.631407
  C      -8.292836      4.525033      7.618915
  C      -8.977345      4.079117      6.347379
  N      -8.254113      3.644610      5.309963
  C      -8.911548      3.192854      4.202295
  N     -10.211921      3.175399      4.007627
  C     -10.987199      3.656786      5.031298
  C     -12.392153      3.694936      4.866374
  C     -13.192905      4.152230      5.888825
  C     -12.624664      4.582043      7.110173
  C     -11.258395      4.560453      7.296191
  C     -10.406836      4.105654      6.259245
  H      -3.858186      1.332188      2.753824
  H      -5.198044      1.434050      3.906631
  H      -4.090372     -0.689120      5.031170
  H      -3.210586     -0.844242      3.501033
  H      -5.166403     -2.203125      3.240469
  H      -6.201127     -1.048846      4.116555
  H      -8.539693      1.169345      1.193109
  H      -5.736417      0.439541     -2.363612
  H      -3.559247     -0.772496     -2.660586
  H      -2.516273     -1.949324     -0.738476
  H      -3.585345     -1.895629      1.489778
  H      -4.654520      6.434276      5.553717
  H      -3.190898      7.191135      6.205887
  H      -2.191317      7.170588      3.865812
  H      -3.652253      8.156714      4.057232
  H      -3.589791      6.788962      1.920626
  H      -3.575409      5.312850      2.865800
  H      -7.928406      7.675832      4.504496
  H      -9.448739      4.779495      1.310320
  H      -8.336211      3.361375     -0.429744
  H      -5.867129      3.341844     -0.638600
  H      -4.468032      4.715317      0.866758
  H      -6.293204      2.742427      8.739564
  H      -6.670063      2.463137      7.031061
  H      -6.427939      5.139524      8.487283
  H      -6.397320      5.047812      6.732788
  H      -8.670044      3.882684      8.436899
  H      -8.667402      5.533734      7.861227
  H      -8.268443      2.806058      3.399327
  H     -12.807371      3.352268      3.918212
  H     -14.274134      4.182175      5.758003
  H     -13.273250      4.934158      7.908351
  H     -10.833781      4.896727      8.241271
  N      -5.511266      3.783091      4.910610
  H      -6.576534      3.782463      4.900239
97
Coordinates from ORCA-job orca E -6203.619991918225
  N      -3.329026      1.841907      4.721934
  Mo     -3.966547      3.482835      5.616460
  N      -4.690696      3.090049      7.407449
  C      -3.796969      2.797727      8.526813
  C      -2.513294      2.167025      8.000666
  N      -2.040927      2.943590      6.826087
  C      -1.201812      2.163151      5.881000
  C      -2.069917      1.210592      5.071789
  C      -1.380407      4.219918      7.194688
  C      -1.572204      5.206324      6.049923
  N      -2.977895      5.180323      5.637183
  H      -1.529658      0.910703      4.165050
  H      -2.255511      0.289484      5.636183
  H      -0.723457      2.891101      5.197429
  H      -0.396496      1.617625      6.418396
  H      -1.299019      6.218053      6.390317
  H      -0.903829      4.971171      5.202850
  H      -1.879467      4.612759      8.090335
  H      -0.317361      4.055772      7.435938
  H      -4.277959      2.089213      9.225965
  H      -3.579236      3.717060      9.109893
  H      -2.729528      1.145035      7.655235
  H      -1.734852      2.110863      8.785825
  C      -4.179100      1.079410      3.775362
  C      -4.151595     -0.443778      3.971338
  C      -5.420791     -1.120082      3.411308
  C      -5.969222     -0.536486      2.125174
  N      -7.106416      0.138340      2.215182
  C      -7.625308      0.691171      1.070858
  N      -7.079235      0.671531     -0.133693
  C      -5.883630     -0.001992     -0.251225
  C      -5.225517     -0.044860     -1.513100
  C      -4.057313     -0.732286     -1.656266
  C      -3.457896     -1.407809     -0.553355
  C      -4.061634     -1.375484      0.690259
  C      -5.290255     -0.662993      0.873320
  C      -3.581888      6.493297      5.422225
  C      -3.281962      7.112343      4.057026
  C      -3.906150      6.359890      2.893635
  C      -5.411679      6.366566      2.869091
  N      -6.063067      7.155964      3.740462
  C      -7.423361      7.115967      3.732546
  N      -8.198257      6.383685      2.953335
  C      -7.553537      5.587643      2.018491
  C      -8.322182      4.787086      1.128068
  C      -7.689736      3.988214      0.178199
  C      -6.278318      3.962155      0.083991
  C      -5.508300      4.727291      0.942776
  C      -6.125261      5.549371      1.931519
  C      -6.127902      3.138798      7.709323
  C      -6.756265      4.540409      7.613355
  C      -8.284999      4.513361      7.611433
  C      -8.979396      4.049553      6.352425
  N      -8.277991      3.648346      5.323913
  C      -8.939371      3.179967      4.229829
  N     -10.223503      3.108709      4.040230
  C     -10.987996      3.577159      5.060529
  C     -12.394028      3.598072      4.907386
  C     -13.197552      4.084184      5.928617
  C     -12.628910      4.550345      7.138404
  C     -11.256686      4.531989      7.312943
  C     -10.405416      4.056367      6.276244
  H      -3.872561      1.326980      2.738971
  H      -5.205785      1.435427      3.896517
  H      -4.106987     -0.689516      5.044379
  H      -3.256501     -0.865927      3.520684
  H      -5.220597     -2.186649      3.288702
  H      -6.220931     -1.024726      4.141374
  H      -8.581518      1.218502      1.179763
  H      -5.691803      0.465821     -2.352885
  H      -3.563867     -0.767245     -2.629781
  H      -2.514242     -1.961391     -0.693889
  H      -3.596184     -1.907247      1.532822
  H      -4.664180      6.423446      5.539164
  H      -3.213605      7.158207      6.212702
  H      -2.198047      7.157307      3.907258
  H      -3.655277      8.147659      4.066397
  H      -3.546684      6.785966      1.933920
  H      -3.555443      5.307000      2.894817
  H      -7.928384      7.790508      4.461959
  H      -9.406283      4.818265      1.227611
  H      -8.273907      3.363279     -0.500930
  H      -5.804970      3.324060     -0.668304
  H      -4.424414      4.709271      0.857240
  H      -6.285096      2.740700      8.718522
  H      -6.655715      2.469861      7.020012
  H      -6.422242      5.154672      8.468001
  H      -6.396317      5.042892      6.700285
  H      -8.649752      3.873779      8.433101
  H      -8.662240      5.517830      7.853688
  H      -8.302662      2.807788      3.427178
  H     -12.810777      3.234058      3.967392
  H     -14.284449      4.113941      5.807343
  H     -13.283135      4.934297      7.937950
  H     -10.834065      4.902239      8.249174
  N      -5.522977      3.793800      4.912127
  H      -6.596346      3.905787      4.882881
97
Coordinates from ORCA-job orca E -6203.624494577790
  N      -3.334684      1.847314      4.731783
  Mo     -3.973509      3.484627      5.622714
  N      -4.694041      3.087666      7.415656
  C      -3.796078      2.796271      8.528030
  C      -2.511805      2.170932      7.997808
  N      -2.044761      2.947764      6.825413
  C      -1.205214      2.169725      5.883676
  C      -2.071668      1.211100      5.083068
  C      -1.385190      4.221784      7.196080
  C      -1.577268      5.209411      6.054354
  N      -2.983486      5.183181      5.643725
  H      -1.526940      0.902431      4.172628
  H      -2.259565      0.287818      5.659362
  H      -0.729862      2.893292      5.198961
  H      -0.400004      1.632007      6.421931
  H      -1.304341      6.220363      6.396684
  H      -0.909448      4.976275      5.206287
  H      -1.885447      4.611740      8.092514
  H      -0.320748      4.057784      7.436564
  H      -4.273158      2.087537      9.226468
  H      -3.578293      3.714150      9.110932
  H      -2.726111      1.149476      7.652499
  H      -1.731129      2.117064      8.779139
  C      -4.180880      1.088756      3.783665
  C      -4.155303     -0.436684      3.969790
  C      -5.423104     -1.119749      3.395580
  C      -5.956578     -0.534897      2.113561
  N      -7.100310      0.134777      2.206268
  C      -7.599216      0.682034      1.066953
  N      -7.063906      0.662773     -0.136382
  C      -5.878515     -0.006462     -0.256943
  C      -5.235165     -0.051610     -1.518583
  C      -4.042299     -0.737348     -1.664299
  C      -3.458466     -1.409153     -0.564514
  C      -4.059860     -1.374828      0.677195
  C      -5.272674     -0.662681      0.863045
  C      -3.590925      6.497727      5.424700
  C      -3.297437      7.118099      4.057702
  C      -3.922500      6.360687      2.891139
  C      -5.430721      6.344803      2.866452
  N      -6.087013      7.106914      3.736948
  C      -7.446817      7.049337      3.724585
  N      -8.214367      6.315300      2.943123
  C      -7.564317      5.545378      2.010557
  C      -8.326123      4.746267      1.116547
  C      -7.690818      3.975767      0.165364
  C      -6.277785      3.963114      0.073780
  C      -5.511104      4.721372      0.937961
  C      -6.136517      5.527644      1.926454
  C      -6.131330      3.132594      7.724518
  C      -6.751757      4.538066      7.645441
  C      -8.283431      4.525819      7.636901
  C      -8.970079      4.082470      6.364648
  N      -8.251623      3.673169      5.322688
  C      -8.906901      3.219497      4.213666
  N     -10.204190      3.180419      4.023502
  C     -10.979580      3.646263      5.053563
  C     -12.385364      3.669521      4.896148
  C     -13.185698      4.112789      5.924800
  C     -12.615961      4.542528      7.145488
  C     -11.248906      4.534751      7.324615
  C     -10.398699      4.095606      6.281905
  H      -3.869212      1.335407      2.752065
  H      -5.205015      1.444197      3.900769
  H      -4.118774     -0.683342      5.041224
  H      -3.246696     -0.857270      3.517961
  H      -5.218379     -2.194433      3.261157
  H      -6.237819     -1.029638      4.125565
  H      -8.552156      1.205888      1.179721
  H      -5.715464      0.457635     -2.357168
  H      -3.552986     -0.773397     -2.638319
  H      -2.542596     -1.962125     -0.705042
  H      -3.611505     -1.903950      1.516798
  H      -4.675657      6.421186      5.545889
  H      -3.223773      7.170730      6.215745
  H      -2.210384      7.173294      3.903302
  H      -3.678486      8.148540      4.072839
  H      -3.572624      6.793670      1.937404
  H      -3.559955      5.316882      2.885273
  H      -7.950722      7.684499      4.460719
  H      -9.411439      4.760498      1.215720
  H      -8.272821      3.355483     -0.519219
  H      -5.799304      3.341112     -0.682661
  H      -4.421863      4.709285      0.854851
  H      -6.288300      2.728738      8.735235
  H      -6.663546      2.469149      7.031253
  H      -6.412474      5.138716      8.504877
  H      -6.384631      5.047978      6.742338
  H      -8.662452      3.881488      8.454551
  H      -8.654127      5.536570      7.883708
  H      -8.265851      2.853518      3.404459
  H     -12.801286      3.327633      3.947692
  H     -14.268481      4.132034      5.800336
  H     -13.264404      4.884681      7.949038
  H     -10.824150      4.872601      8.269595
  N      -5.514451      3.785785      4.919371
  H      -6.574859      3.860755      4.872866
97
Coordinates from ORCA-job orca E -6203.620911818512
  N      -3.315900      1.843191      4.732263
  Mo     -3.968116      3.477484      5.618829
  N      -4.711189      3.085656      7.393889
  C      -3.812202      2.805532      8.513245
  C      -2.517143      2.181931      8.005538
  N      -2.033075      2.944375      6.839605
  C      -1.193730      2.149438      5.916274
  C      -2.052223      1.198834      5.108543
  C      -1.378729      4.224965      7.201894
  C      -1.564218      5.206916      6.052751
  N      -2.969024      5.177679      5.641881
  H      -1.482340      0.888561      4.212983
  H      -2.256936      0.275728      5.684085
  H      -0.705349      2.852120      5.246576
  H      -0.413552      1.610669      6.461630
  H      -1.294815      6.221842      6.386224
  H      -0.893005      4.965496      5.210757
  H      -1.882914      4.623976      8.092125
  H      -0.314541      4.064249      7.448274
  H      -4.290635      2.102350      9.214082
  H      -3.602732      3.728168      9.084687
  H      -2.721959      1.157086      7.671529
  H      -1.753447      2.143377      8.793643
  C      -4.144535      1.075519      3.780825
  C      -4.104860     -0.440558      3.963532
  C      -5.356945     -1.124824      3.390121
  C      -5.899794     -0.539148      2.118601
  N      -7.061209      0.108211      2.240462
  C      -7.595604      0.648814      1.117744
  N      -7.088282      0.643643     -0.097329
  C      -5.897937     -0.003806     -0.247736
  C      -5.295298     -0.035227     -1.522268
  C      -4.107662     -0.698941     -1.697690
  C      -3.482981     -1.363522     -0.616970
  C      -4.054140     -1.343600      0.638061
  C      -5.258693     -0.652385      0.853279
  C      -3.566248      6.509163      5.409457
  C      -3.273192      7.116899      4.020920
  C      -3.923926      6.344460      2.868959
  C      -5.434516      6.334917      2.864945
  N      -6.075671      7.092174      3.725968
  C      -7.433096      7.037457      3.726113
  N      -8.209129      6.304276      2.969020
  C      -7.570625      5.541128      2.051182
  C      -8.339583      4.744420      1.187909
  C      -7.717605      3.957354      0.248511
  C      -6.309523      3.938498      0.136020
  C      -5.537452      4.706047      0.972053
  C      -6.149657      5.517955      1.950035
  C      -6.151488      3.132168      7.713613
  C      -6.772257      4.532495      7.641522
  C      -8.300383      4.514535      7.628421
  C      -8.981837      4.085284      6.350794
  N      -8.258800      3.689198      5.307720
  C      -8.911791      3.251471      4.191253
  N     -10.205526      3.211099      3.993852
  C     -10.982824      3.659903      5.023222
  C     -12.387840      3.690437      4.854548
  C     -13.200218      4.146074      5.881270
  C     -12.641845      4.572982      7.110324
  C     -11.271938      4.545670      7.300551
  C     -10.410565      4.099540      6.259234
  H      -3.828176      1.315092      2.749082
  H      -5.184683      1.429399      3.900270
  H      -4.070239     -0.689082      5.033751
  H      -3.188899     -0.850075      3.501630
  H      -5.144449     -2.193290      3.241441
  H      -6.168781     -1.047149      4.132969
  H      -8.558129      1.156923      1.257001
  H      -5.796097      0.468041     -2.345405
  H      -3.629718     -0.722971     -2.681645
  H      -2.502687     -1.899225     -0.783741
  H      -3.559459     -1.865835      1.463602
  H      -4.655208      6.438573      5.543377
  H      -3.188054      7.203246      6.194855
  H      -2.179651      7.167805      3.845651
  H      -3.643219      8.155863      4.035117
  H      -3.579181      6.763296      1.906999
  H      -3.573320      5.299873      2.866299
  H      -7.924971      7.671916      4.456304
  H      -9.423561      4.769287      1.305119
  H      -8.306049      3.324683     -0.411199
  H      -5.839208      3.299158     -0.614741
  H      -4.451228      4.693560      0.877540
  H      -6.306349      2.727130      8.735330
  H      -6.685812      2.460148      7.018191
  H      -6.437461      5.122352      8.504917
  H      -6.408452      5.048542      6.751867
  H      -8.675790      3.861759      8.434276
  H      -8.674966      5.517038      7.882169
  H      -8.269483      2.895515      3.386446
  H     -12.797193      3.354845      3.900531
  H     -14.284250      4.180597      5.746746
  H     -13.301507      4.931407      7.911018
  H     -10.855150      4.882889      8.251036
  N      -5.512259      3.771330      4.895474
  H      -6.588751      3.752294      4.973086
97
Coordinates from ORCA-job orca E -6203.624720309529
  N      -3.329897      1.848208      4.730202
  Mo     -3.971654      3.481963      5.623134
  N      -4.700116      3.087336      7.409326
  C      -3.803285      2.808393      8.526881
  C      -2.515960      2.178475      8.009999
  N      -2.039629      2.942380      6.837704
  C      -1.204640      2.152281      5.903793
  C      -2.069465      1.203429      5.096445
  C      -1.379153      4.218158      7.201166
  C      -1.566758      5.202693      6.055335
  N      -2.973088      5.177368      5.645266
  H      -1.512538      0.893668      4.195814
  H      -2.270365      0.281932      5.669940
  H      -0.718638      2.862723      5.227284
  H      -0.415320      1.609091      6.444924
  H      -1.292702      6.215165      6.392878
  H      -0.898448      4.963652      5.210124
  H      -1.878472      4.614240      8.094998
  H      -0.314679      4.054754      7.442240
  H      -4.282449      2.108966      9.230416
  H      -3.587190      3.730908      9.097697
  H      -2.729307      1.154360      7.674670
  H      -1.742542      2.133713      8.795349
  C      -4.165812      1.085760      3.776377
  C      -4.137774     -0.435980      3.965897
  C      -5.400508     -1.119208      3.391556
  C      -5.941130     -0.531239      2.112086
  N      -7.088932      0.130427      2.210395
  C      -7.603265      0.674487      1.073450
  N      -7.076571      0.659506     -0.130998
  C      -5.882875     -0.000010     -0.256532
  C      -5.240879     -0.039132     -1.519340
  C      -4.046799     -0.714568     -1.669407
  C      -3.451440     -1.381435     -0.572974
  C      -4.047947     -1.353126      0.669407
  C      -5.270310     -0.651914      0.859711
  C      -3.572333      6.499771      5.412841
  C      -3.278823      7.105239      4.034404
  C      -3.918850      6.339169      2.878609
  C      -5.428322      6.334818      2.862596
  N      -6.073920      7.101984      3.733099
  C      -7.434801      7.056877      3.725572
  N      -8.212729      6.330251      2.949503
  C      -7.572129      5.555868      2.018751
  C      -8.344746      4.767057      1.131408
  C      -7.718909      3.985058      0.182746
  C      -6.307670      3.960433      0.085985
  C      -5.532422      4.714472      0.943194
  C      -6.145439      5.523601      1.929905
  C      -6.138053      3.136622      7.724207
  C      -6.758782      4.543385      7.637382
  C      -8.288575      4.528854      7.629432
  C      -8.976604      4.082678      6.360652
  N      -8.259504      3.673141      5.320552
  C      -8.915966      3.218727      4.214269
  N     -10.211630      3.175370      4.024175
  C     -10.985227      3.639861      5.052101
  C     -12.390281      3.660717      4.893651
  C     -13.191740      4.110224      5.919502
  C     -12.623884      4.546518      7.138792
  C     -11.256223      4.537279      7.319183
  C     -10.404852      4.092736      6.278432
  H      -3.845937      1.326647      2.746628
  H      -5.194847      1.441445      3.886375
  H      -4.105119     -0.681622      5.038464
  H      -3.227587     -0.854783      3.514702
  H      -5.190674     -2.192690      3.251452
  H      -6.214322     -1.035628      4.125306
  H      -8.560978      1.192891      1.190882
  H      -5.725646      0.465923     -2.354764
  H      -3.560529     -0.746296     -2.643391
  H      -2.518590     -1.925777     -0.716770
  H      -3.587568     -1.877976      1.506294
  H      -4.656946      6.429108      5.540636
  H      -3.198182      7.184666      6.195596
  H      -2.190698      7.156403      3.871154
  H      -3.652333      8.139180      4.045382
  H      -3.569320      6.760514      1.921426
  H      -3.567190      5.293935      2.877892
  H      -7.932399      7.705255      4.459906
  H      -9.431099      4.796865      1.234256
  H      -8.307341      3.366287     -0.495869
  H      -5.837911      3.331143     -0.668973
  H      -4.446737      4.697298      0.856808
  H      -6.293004      2.738922      8.745432
  H      -6.671740      2.462006      7.034232
  H      -6.422717      5.146523      8.495791
  H      -6.390591      5.050163      6.733694
  H      -8.663908      3.886386      8.447730
  H      -8.660618      5.537977      7.873416
  H      -8.271973      2.843598      3.407048
  H     -12.805420      3.314507      3.946541
  H     -14.274583      4.130261      5.793804
  H     -13.274051      4.894547      7.940170
  H     -10.832448      4.880081      8.262773
  N      -5.519015      3.785846      4.915132
  H      -6.590659      3.762592      4.899408
97
Coordinates from ORCA-job orca E -6203.622086938954
  N      -3.346464      1.854064      4.732285
  Mo     -3.976674      3.490245      5.628529
  N      -4.693914      3.091139      7.423028
  C      -3.792842      2.798964      8.533259
  C      -2.512356      2.171182      8.000459
  N      -2.045156      2.945933      6.824877
  C      -1.209772      2.164402      5.878777
  C      -2.085647      1.210697      5.077263
  C      -1.380004      4.217987      7.194206
  C      -1.576477      5.208397      6.056128
  N      -2.984434      5.185050      5.651224
  H      -1.543041      0.903478      4.163297
  H      -2.277495      0.282533      5.650589
  H      -0.730175      2.890998      5.190366
  H      -0.398713      1.618473      6.415031
  H      -1.300466      6.219217      6.397308
  H      -0.914897      4.974236      5.204861
  H      -1.873932      4.607985      8.093079
  H      -0.315844      4.050183      7.430543
  H      -4.267793      2.091247      9.233329
  H      -3.571461      3.716317      9.115104
  H      -2.729664      1.152077      7.656104
  H      -1.730144      2.113849      8.779626
  C      -4.191272      1.097653      3.786213
  C      -4.172695     -0.424907      3.973632
  C      -5.437583     -1.110601      3.397671
  C      -5.956978     -0.533685      2.111069
  N      -7.104340      0.138839      2.193980
  C      -7.586581      0.681924      1.049251
  N      -7.035375      0.651473     -0.154097
  C      -5.862284     -0.024491     -0.265084
  C      -5.221321     -0.082872     -1.525141
  C      -4.031019     -0.773532     -1.661160
  C      -3.453387     -1.438966     -0.554156
  C      -4.066134     -1.392875      0.687614
  C      -5.268855     -0.673908      0.863249
  C      -3.587100      6.502744      5.428867
  C      -3.292698      7.120524      4.054651
  C      -3.917226      6.363549      2.887181
  C      -5.423950      6.357892      2.862659
  N      -6.070418      7.116774      3.736177
  C      -7.427809      7.073101      3.723265
  N      -8.204217      6.357666      2.939305
  C      -7.565099      5.588307      2.004936
  C      -8.334939      4.803415      1.109590
  C      -7.704343      4.017851      0.160079
  C      -6.289511      3.979242      0.069656
  C      -5.517599      4.728424      0.932572
  C      -6.137105      5.549333      1.920822
  C      -6.128468      3.133298      7.729552
  C      -6.752451      4.533641      7.649961
  C      -8.282649      4.515530      7.627610
  C      -8.965637      4.062206      6.354025
  N      -8.250464      3.654241      5.305564
  C      -8.911249      3.201113      4.201160
  N     -10.209957      3.152500      4.020380
  C     -10.979732      3.607010      5.055146
  C     -12.388377      3.622769      4.908646
  C     -13.189875      4.079083      5.943044
  C     -12.616173      4.526530      7.157855
  C     -11.245548      4.520198      7.326232
  C     -10.394968      4.068417      6.278489
  H      -3.876005      1.339109      2.756144
  H      -5.212242      1.457132      3.899679
  H      -4.140277     -0.667831      5.045237
  H      -3.266423     -0.849271      3.524377
  H      -5.235045     -2.184344      3.270458
  H      -6.255102     -1.014889      4.121791
  H      -8.536655      1.212770      1.155227
  H      -5.695366      0.422514     -2.370312
  H      -3.531714     -0.818116     -2.634227
  H      -2.524702     -1.995501     -0.686846
  H      -3.622305     -1.916978      1.533522
  H      -4.672959      6.429699      5.553231
  H      -3.215923      7.176689      6.220321
  H      -2.207548      7.173734      3.898893
  H      -3.671757      8.152550      4.066354
  H      -3.560838      6.793108      1.930620
  H      -3.563258      5.316474      2.883432
  H      -7.919569      7.694338      4.466602
  H      -9.422505      4.837446      1.205115
  H      -8.291575      3.402903     -0.523403
  H      -5.812947      3.342241     -0.685951
  H      -4.427365      4.696890      0.850699
  H      -6.284200      2.723853      8.730887
  H      -6.658247      2.477002      7.033195
  H      -6.421410      5.127282      8.510404
  H      -6.387210      5.046272      6.754345
  H      -8.660686      3.876031      8.445938
  H      -8.659925      5.522919      7.866297
  H      -8.282863      2.866997      3.392599
  H     -12.808070      3.272792      3.965044
  H     -14.276124      4.097930      5.827133
  H     -13.266838      4.884476      7.965480
  H     -10.818013      4.872812      8.266017
  N      -5.515307      3.793761      4.941067
  H      -6.551912      4.003477      4.905612
97
Coordinates from ORCA-job orca E -6203.624870879136
  N      -3.332388      1.843848      4.728756
  Mo     -3.977967      3.478508      5.621674
  N      -4.701747      3.080555      7.411057
  C      -3.799702      2.794796      8.523496
  C      -2.513146      2.169599      7.996188
  N      -2.043852      2.944459      6.824809
  C      -1.204177      2.163323      5.886245
  C      -2.069072      1.206006      5.083418
  C      -1.386803      4.221070      7.192769
  C      -1.582727      5.207699      6.050536
  N      -2.989309      5.177763      5.646310
  H      -1.519620      0.898498      4.174464
  H      -2.259039      0.280984      5.657781
  H      -0.725472      2.883732      5.205373
  H      -0.403795      1.624168      6.426072
  H      -1.311344      6.219846      6.390336
  H      -0.917442      4.974031      5.200812
  H      -1.885776      4.612183      8.089806
  H      -0.321632      4.059542      7.431087
  H      -4.274667      2.088911      9.226244
  H      -3.582484      3.716099      9.101107
  H      -2.724875      1.146654      7.652538
  H      -1.735416      2.119269      8.778695
  C      -4.174622      1.083736      3.779155
  C      -4.154466     -0.440283      3.971875
  C      -5.419778     -1.117386      3.395131
  C      -5.943617     -0.530845      2.113194
  N      -7.085364      0.142603      2.208183
  C      -7.584327      0.690227      1.069426
  N      -7.052463      0.665988     -0.136276
  C      -5.869321     -0.008261     -0.259439
  C      -5.233115     -0.059377     -1.523266
  C      -4.051525     -0.748379     -1.671212
  C      -3.461454     -1.418613     -0.571875
  C      -4.056580     -1.379630      0.672341
  C      -5.264667     -0.663471      0.860364
  C      -3.597776      6.491726      5.428162
  C      -3.304642      7.109764      4.058492
  C      -3.928519      6.346433      2.893599
  C      -5.437439      6.337927      2.858666
  N      -6.100965      7.106860      3.718348
  C      -7.460533      7.061614      3.688756
  N      -8.220528      6.331557      2.900307
  C      -7.561383      5.555018      1.979924
  C      -8.313667      4.764248      1.078742
  C      -7.671080      3.991689      0.140099
  C      -6.259283      3.967440      0.066563
  C      -5.500927      4.716708      0.937078
  C      -6.134714      5.525853      1.913904
  C      -6.139918      3.132168      7.728084
  C      -6.754319      4.539063      7.661049
  C      -8.285983      4.532988      7.651031
  C      -8.973943      4.096507      6.378751
  N      -8.255291      3.701638      5.330879
  C      -8.910728      3.253786      4.220519
  N     -10.207510      3.202518      4.034928
  C     -10.983152      3.652363      5.070994
  C     -12.388846      3.661424      4.918210
  C     -13.191061      4.094544      5.951889
  C     -12.623086      4.526745      7.172916
  C     -11.255655      4.529265      7.348168
  C     -10.403509      4.100149      6.300255
  H      -3.854957      1.324630      2.747323
  H      -5.202893      1.443930      3.891555
  H      -4.122918     -0.682363      5.044365
  H      -3.245395     -0.866426      3.521551
  H      -5.220426     -2.190142      3.258095
  H      -6.234391     -1.023877      4.124779
  H      -8.532087      1.220100      1.184553
  H      -5.711266      0.448933     -2.361284
  H      -3.562410     -0.787870     -2.647010
  H      -2.528152     -1.973910     -0.714461
  H      -3.599009     -1.907244      1.512031
  H      -4.683060      6.412953      5.550125
  H      -3.230396      7.168055      6.218874
  H      -2.216376      7.167221      3.902292
  H      -3.686003      8.140671      4.072067
  H      -3.568828      6.772003      1.938140
  H      -3.571780      5.299151      2.895986
  H      -7.972171      7.707485      4.415376
  H      -9.399823      4.789938      1.161285
  H      -8.247000      3.377810     -0.549498
  H      -5.774224      3.343161     -0.681685
  H      -4.411582      4.695996      0.868654
  H      -6.294824      2.723230      8.739605
  H      -6.679569      2.473049      7.033146
  H      -6.414531      5.128959      8.524699
  H      -6.383688      5.054179      6.765562
  H      -8.668530      3.888159      8.465679
  H      -8.652471      5.544785      7.898958
  H      -8.266368      2.896092      3.407076
  H     -12.803988      3.318796      3.969348
  H     -14.273712      4.104067      5.830552
  H     -13.273219      4.862532      7.979451
  H     -10.831416      4.868491      8.293184
  N      -5.514504      3.786241      4.910344
  H      -6.575463      3.887703      4.896508
97
Coordinates from ORCA-job orca E -6203.621874427653
  N      -3.320902      1.848008      4.746706
  Mo     -3.968557      3.481103      5.632623
  N      -4.695101      3.083958      7.419046
  C      -3.801500      2.809605      8.539411
  C      -2.509708      2.188237      8.025234
  N      -2.036826      2.951735      6.850872
  C      -1.200030      2.163207      5.918846
  C      -2.061628      1.208112      5.120194
  C      -1.379553      4.228712      7.210601
  C      -1.567546      5.207870      6.060055
  N      -2.974643      5.182172      5.644169
  H      -1.506362      0.889583      4.224865
  H      -2.260841      0.296785      5.702591
  H      -0.720707      2.871214      5.238111
  H      -0.409081      1.628707      6.459160
  H      -1.295775      6.221786      6.395128
  H      -0.894868      4.966814      5.217624
  H      -1.881399      4.626415      8.102331
  H      -0.313915      4.069455      7.453327
  H      -4.279242      2.105386      9.240426
  H      -3.593741      3.732403      9.112032
  H      -2.716601      1.161920      7.693513
  H      -1.736471      2.149977      8.811051
  C      -4.154263      1.090630      3.784342
  C      -4.146111     -0.429806      3.982177
  C      -5.413792     -1.106214      3.403899
  C      -5.963374     -0.515436      2.125802
  N      -7.117432      0.138419      2.227014
  C      -7.646405      0.686112      1.094190
  N      -7.126283      0.681954     -0.109554
  C      -5.926146      0.032824     -0.237994
  C      -5.282171      0.008608     -1.500358
  C      -4.068932     -0.656178     -1.653838
  C      -3.475998     -1.328437     -0.561414
  C      -4.079183     -1.314529      0.680294
  C      -5.300294     -0.623081      0.874324
  C      -3.567253      6.509463      5.388891
  C      -3.256610      7.099393      4.005464
  C      -3.896252      6.323522      2.855659
  C      -5.406939      6.324402      2.835408
  N      -6.042499      7.071511      3.710550
  C      -7.401530      7.020908      3.701946
  N      -8.186221      6.305097      2.919566
  C      -7.557288      5.549992      1.986411
  C      -8.337374      4.759377      1.096634
  C      -7.716174      3.960338      0.146880
  C      -6.302638      3.928320      0.054447
  C      -5.523100      4.695468      0.914432
  C      -6.131201      5.516402      1.900414
  C      -6.130980      3.119430      7.726473
  C      -6.759576      4.522819      7.661030
  C      -8.288094      4.501514      7.643944
  C      -8.970046      4.077930      6.363430
  N      -8.253995      3.721552      5.320482
  C      -8.900842      3.285185      4.200145
  N     -10.189301      3.217221      4.001752
  C     -10.968102      3.640661      5.036065
  C     -12.376049      3.656047      4.872747
  C     -13.188745      4.084361      5.905042
  C     -12.627767      4.497109      7.135501
  C     -11.255074      4.484892      7.320906
  C     -10.395264      4.069790      6.274522
  H      -3.818855      1.320688      2.758649
  H      -5.178178      1.457952      3.877408
  H      -4.126159     -0.669195      5.056536
  H      -3.234657     -0.859790      3.543402
  H      -5.206915     -2.182796      3.262850
  H      -6.228700     -1.021950      4.137606
  H      -8.618804      1.195160      1.216936
  H      -5.773720      0.516302     -2.332596
  H      -3.580969     -0.676497     -2.626979
  H      -2.556661     -1.865419     -0.708176
  H      -3.623880     -1.843446      1.513383
  H      -4.655283      6.449694      5.510660
  H      -3.195473      7.202860      6.164700
  H      -2.161812      7.142094      3.847817
  H      -3.627208      8.139402      4.003453
  H      -3.543960      6.730839      1.898155
  H      -3.547689      5.280049      2.867257
  H      -7.887079      7.641177      4.444615
  H      -9.421522      4.787906      1.200283
  H      -8.308098      3.330227     -0.533422
  H      -5.834062      3.278960     -0.698356
  H      -4.434666      4.667345      0.832979
  H      -6.284997      2.704675      8.740010
  H      -6.657632      2.454914      7.023936
  H      -6.428955      5.112519      8.534017
  H      -6.388657      5.047738      6.770787
  H      -8.663435      3.844841      8.448813
  H      -8.664477      5.503174      7.903857
  H      -8.253098      2.944123      3.385773
  H     -12.785495      3.331028      3.916585
  H     -14.276821      4.108212      5.775912
  H     -13.287673      4.832254      7.942547
  H     -10.838215      4.813535      8.273131
  N      -5.529842      3.775718      4.925273
  H      -6.607691      3.699303      4.921374
97
Coordinates from ORCA-job orca E -6203.624883236551
  N      -3.338337      1.853389      4.734564
  Mo     -3.974347      3.485858      5.630804
  N      -4.699904      3.088804      7.419942
  C      -3.803849      2.808296      8.537996
  C      -2.519130      2.176668      8.019156
  N      -2.045488      2.940771      6.845115
  C      -1.213103      2.153414      5.906999
  C      -2.081141      1.203357      5.105156
  C      -1.381509      4.213597      7.211278
  C      -1.566079      5.201525      6.067289
  N      -2.972569      5.179653      5.651375
  H      -1.525628      0.884077      4.205207
  H      -2.286922      0.285937      5.685527
  H      -0.732431      2.865631      5.225519
  H      -0.417378      1.612930      6.444184
  H      -1.290492      6.212216      6.409132
  H      -0.895967      4.965838      5.222469
  H      -1.881431      4.607559      8.105460
  H      -0.317377      4.047777      7.454727
  H      -4.283218      2.108021      9.240449
  H      -3.585500      3.729342      9.111253
  H      -2.735498      1.153787      7.683836
  H      -1.742679      2.129603      8.802575
  C      -4.168099      1.096700      3.772158
  C      -4.158523     -0.422874      3.965717
  C      -5.421726     -1.101199      3.385970
  C      -5.956266     -0.518754      2.100424
  N      -7.112088      0.139647      2.182535
  C      -7.613411      0.677163      1.038486
  N      -7.065553      0.657810     -0.159224
  C      -5.873084      0.001734     -0.268276
  C      -5.218650     -0.041086     -1.522814
  C      -4.024592     -0.712234     -1.655798
  C      -3.439777     -1.372204     -0.550680
  C      -4.052139     -1.340653      0.684152
  C      -5.272966     -0.642669      0.857075
  C      -3.567353      6.502841      5.399499
  C      -3.269365      7.093167      4.015567
  C      -3.905453      6.316919      2.865845
  C      -5.412519      6.320343      2.842702
  N      -6.055049      7.090237      3.711536
  C      -7.415432      7.058773      3.695388
  N      -8.196452      6.347842      2.910531
  C      -7.558856      5.568725      1.982368
  C      -8.335344      4.796087      1.085535
  C      -7.710994      4.007520      0.138272
  C      -6.297983      3.960997      0.053908
  C      -5.520203      4.700731      0.920550
  C      -6.131295      5.516889      1.904202
  C      -6.137215      3.135090      7.729300
  C      -6.757026      4.545925      7.641784
  C      -8.286922      4.533979      7.635698
  C      -8.980609      4.082231      6.368198
  N      -8.270159      3.681150      5.315520
  C      -8.934438      3.228910      4.212020
  N     -10.234374      3.178653      4.036574
  C     -11.001534      3.630237      5.077431
  C     -12.409847      3.637557      4.936391
  C     -13.203106      4.071918      5.975005
  C     -12.623669      4.508473      7.189772
  C     -11.253630      4.513714      7.353777
  C     -10.410322      4.082166      6.300558
  H      -3.831372      1.330162      2.748229
  H      -5.190958      1.460555      3.865189
  H      -4.137033     -0.660869      5.040180
  H      -3.250936     -0.852992      3.527394
  H      -5.215206     -2.175527      3.252502
  H      -6.238749     -1.012985      4.114310
  H      -8.572205      1.193730      1.142799
  H      -5.692692      0.458321     -2.365641
  H      -3.523362     -0.746020     -2.623809
  H      -2.494411     -1.913856     -0.682071
  H      -3.596937     -1.860211      1.528425
  H      -4.651551      6.436678      5.524064
  H      -3.194131      7.194955      6.176848
  H      -2.183795      7.142273      3.857009
  H      -3.642564      8.125343      4.012606
  H      -3.550450      6.724707      1.906035
  H      -3.560159      5.271336      2.879564
  H      -7.909554      7.706069      4.430466
  H      -9.422934      4.841983      1.178902
  H      -8.302418      3.403447     -0.549859
  H      -5.830306      3.327948     -0.699396
  H      -4.434638      4.668832      0.842802
  H      -6.295615      2.732892      8.747784
  H      -6.666573      2.463938      7.034477
  H      -6.419317      5.151655      8.501582
  H      -6.386673      5.051992      6.734787
  H      -8.662700      3.897515      8.461265
  H      -8.655545      5.546502      7.876148
  H      -8.299815      2.877729      3.396314
  H     -12.833557      3.291870      3.992297
  H     -14.287900      4.079199      5.862875
  H     -13.267002      4.843952      8.001007
  H     -10.821103      4.855680      8.294128
  N      -5.525307      3.791968      4.938542
  H      -6.592167      3.785058      4.909294
97
Coordinates from ORCA-job orca E -6203.623089913932
  N      -3.337119      1.849980      4.718718
  Mo     -3.985865      3.480955      5.625422
  N      -4.709061      3.083467      7.413496
  C      -3.801450      2.795381      8.525284
  C      -2.513304      2.167751      7.996129
  N      -2.042453      2.941469      6.823238
  C      -1.206517      2.154330      5.878923
  C      -2.077980      1.207981      5.068003
  C      -1.384851      4.220931      7.187517
  C      -1.586298      5.209486      6.048612
  N      -2.991958      5.176787      5.651957
  H      -1.529669      0.909290      4.161826
  H      -2.274055      0.278936      5.629926
  H      -0.722645      2.874391      5.201636
  H      -0.408303      1.602745      6.414979
  H      -1.316158      6.223092      6.387062
  H      -0.925745      4.976192      5.196690
  H      -1.877593      4.614164      8.086011
  H      -0.319532      4.060322      7.419326
  H      -4.273863      2.089047      9.231073
  H      -3.582167      3.718504      9.101318
  H      -2.724500      1.144142      7.654429
  H      -1.737342      2.118067      8.778647
  C      -4.176367      1.090232      3.771023
  C      -4.150025     -0.435666      3.974125
  C      -5.413575     -1.120616      3.404930
  C      -5.936958     -0.535427      2.125072
  N      -7.065662      0.134604      2.228365
  C      -7.569765      0.680370      1.091666
  N      -7.057163      0.655940     -0.120333
  C      -5.870668     -0.016077     -0.252002
  C      -5.241525     -0.066883     -1.522174
  C      -4.048378     -0.752161     -1.679153
  C      -3.447773     -1.419272     -0.582832
  C      -4.034205     -1.380998      0.668022
  C      -5.253356     -0.667745      0.865459
  C      -3.591882      6.493947      5.428853
  C      -3.292192      7.103027      4.048289
  C      -3.918617      6.330785      2.887632
  C      -5.429909      6.336636      2.855744
  N      -6.086567      7.114860      3.715805
  C      -7.446523      7.080453      3.688792
  N      -8.213155      6.354111      2.903837
  C      -7.560646      5.569019      1.984103
  C      -8.317922      4.783038      1.087453
  C      -7.682897      4.004189      0.152040
  C      -6.273601      3.970737      0.075346
  C      -5.510111      4.715725      0.939940
  C      -6.135196      5.528320      1.914881
  C      -6.148169      3.140443      7.731395
  C      -6.763948      4.537883      7.675215
  C      -8.292821      4.522033      7.655750
  C      -8.974826      4.093438      6.381211
  N      -8.248975      3.705229      5.334547
  C      -8.900667      3.267358      4.221794
  N     -10.194910      3.207121      4.031120
  C     -10.974935      3.642810      5.064488
  C     -12.378597      3.643495      4.905369
  C     -13.191275      4.078771      5.935878
  C     -12.634886      4.520411      7.159495
  C     -11.268364      4.525759      7.340930
  C     -10.405465      4.093439      6.296490
  H      -3.854669      1.329559      2.734539
  H      -5.213321      1.456348      3.887889
  H      -4.115794     -0.674738      5.047681
  H      -3.235909     -0.860820      3.522243
  H      -5.209657     -2.192975      3.266561
  H      -6.228978     -1.031306      4.139349
  H      -8.517747      1.210198      1.212249
  H      -5.737589      0.439702     -2.357832
  H      -3.574577     -0.791641     -2.659319
  H      -2.540255     -1.971695     -0.731013
  H      -3.579169     -1.907475      1.504699
  H      -4.679744      6.420414      5.554179
  H      -3.218309      7.174249      6.217054
  H      -2.200382      7.154539      3.888941
  H      -3.668667      8.140213      4.054916
  H      -3.549178      6.743390      1.922666
  H      -3.572857      5.275819      2.901764
  H      -7.951523      7.730249      4.415620
  H      -9.403944      4.820988      1.169332
  H      -8.263335      3.391472     -0.532555
  H      -5.794054      3.342228     -0.671092
  H      -4.422726      4.690510      0.869878
  H      -6.303609      2.723588      8.732033
  H      -6.689302      2.492042      7.032616
  H      -6.429732      5.112093      8.540981
  H      -6.399541      5.061891      6.794440
  H      -8.670059      3.871915      8.457194
  H      -8.667137      5.523024      7.907261
  H      -8.252302      2.923487      3.412596
  H     -12.785887      3.298522      3.954803
  H     -14.273167      4.085786      5.809585
  H     -13.295315      4.864227      7.963273
  H     -10.852832      4.873241      8.287308
  N      -5.519642      3.797825      4.915536
  H      -6.583826      3.930710      4.950555
97
Coordinates from ORCA-job orca E -6203.624922157604
  N      -3.334654      1.841483      4.734159
  Mo     -3.977650      3.478160      5.623241
  N      -4.699678      3.081982      7.412945
  C      -3.798393      2.805318      8.526098
  C      -2.512491      2.177018      8.003788
  N      -2.043251      2.945286      6.829269
  C      -1.205289      2.160432      5.892975
  C      -2.073482      1.198931      5.093889
  C      -1.383503      4.222503      7.190531
  C      -1.581094      5.206662      6.046275
  N      -2.988421      5.177845      5.644987
  H      -1.523389      0.881895      4.184196
  H      -2.268197      0.275544      5.677034
  H      -0.726960      2.881908      5.207550
  H      -0.401281      1.622235      6.434615
  H      -1.309173      6.219217      6.384195
  H      -0.917554      4.970994      5.195397
  H      -1.879858      4.617452      8.087864
  H      -0.317696      4.059276      7.426622
  H      -4.274962      2.105717      9.232818
  H      -3.581482      3.729799      9.095939
  H      -2.724303      1.152419      7.666515
  H      -1.734846      2.131824      8.785969
  C      -4.173931      1.085808      3.778144
  C      -4.174586     -0.436466      3.984162
  C      -5.443569     -1.106628      3.402249
  C      -5.959263     -0.517968      2.118853
  N      -7.105653      0.156687      2.209169
  C      -7.597012      0.705974      1.067884
  N      -7.058546      0.682708     -0.136344
  C      -5.877152      0.008498     -0.254504
  C      -5.240235     -0.040191     -1.516180
  C      -4.053607     -0.728138     -1.659361
  C      -3.468909     -1.400423     -0.557127
  C      -4.070805     -1.364261      0.684976
  C      -5.276117     -0.648668      0.868152
  C      -3.594768      6.487599      5.424557
  C      -3.299587      7.098891      4.057037
  C      -3.923924      6.333889      2.894244
  C      -5.434802      6.331866      2.850418
  N      -6.097627      7.088898      3.714058
  C      -7.457185      7.045445      3.675738
  N      -8.217672      6.329461      2.873148
  C      -7.560343      5.561801      1.949949
  C      -8.311913      4.775263      1.036354
  C      -7.666201      3.996849      0.099288
  C      -6.252431      3.961223      0.039851
  C      -5.495495      4.709574      0.920840
  C      -6.132526      5.526820      1.895994
  C      -6.137304      3.132439      7.729020
  C      -6.751977      4.540128      7.671543
  C      -8.282398      4.533900      7.657571
  C      -8.967403      4.104303      6.382724
  N      -8.248151      3.733144      5.331332
  C      -8.899171      3.288931      4.217425
  N     -10.192290      3.217052      4.033365
  C     -10.970800      3.645957      5.074177
  C     -12.376710      3.638519      4.924748
  C     -13.183267      4.056116      5.963275
  C     -12.618277      4.485189      7.185858
  C     -11.250121      4.500775      7.358219
  C     -10.395168      4.090457      6.305815
  H      -3.838717      1.314350      2.749416
  H      -5.198449      1.459269      3.871803
  H      -4.151708     -0.667870      5.058441
  H      -3.266981     -0.877016      3.546468
  H      -5.250944     -2.180402      3.265025
  H      -6.258775     -1.008248      4.127592
  H      -8.549295      1.235825      1.178961
  H      -5.715900      0.469464     -2.356459
  H      -3.559070     -0.765158     -2.633733
  H      -2.532274     -1.955258     -0.696369
  H      -3.618320     -1.893624      1.526852
  H      -4.680549      6.410422      5.546070
  H      -3.225812      7.163408      6.211670
  H      -2.209190      7.154358      3.903390
  H      -3.681052      8.130057      4.067766
  H      -3.559259      6.752884      1.940923
  H      -3.570366      5.286109      2.901890
  H      -7.965124      7.671654      4.408248
  H      -9.398738      4.805653      1.107000
  H      -8.239775      3.382511     -0.598980
  H      -5.762836      3.324091     -0.705610
  H      -4.401697      4.674338      0.863173
  H      -6.292073      2.715699      8.737039
  H      -6.676654      2.477993      7.028818
  H      -6.414401      5.122313      8.541109
  H      -6.380364      5.062887      6.780777
  H      -8.665309      3.887298      8.468409
  H      -8.649766      5.544145      7.907812
  H      -8.249281      2.940957      3.399166
  H     -12.789353      3.299731      3.974453
  H     -14.267502      4.056013      5.844663
  H     -13.272012      4.809819      7.996419
  H     -10.828637      4.838818      8.304495
  N      -5.513072      3.788153      4.911022
  H      -6.577871      3.888368      4.893505
97
Coordinates from ORCA-job orca E -6203.622723532147
  N      -3.333941      1.862499      4.740603
  Mo     -3.980052      3.484601      5.642903
  N      -4.704596      3.072380      7.429902
  C      -3.807788      2.801122      8.544276
  C      -2.518141      2.182648      8.023460
  N      -2.044397      2.948935      6.849540
  C      -1.210842      2.162503      5.915794
  C      -2.071800      1.225318      5.103306
  C      -1.383992      4.220580      7.217212
  C      -1.578494      5.207328      6.076080
  N      -2.989161      5.182125      5.668229
  H      -1.519868      0.928916      4.207676
  H      -2.265998      0.308327      5.663404
  H      -0.723185      2.867192      5.247743
  H      -0.432529      1.619277      6.452366
  H      -1.302966      6.219427      6.413909
  H      -0.911502      4.970893      5.229524
  H      -1.879283      4.610218      8.113702
  H      -0.318102      4.060997      7.451991
  H      -4.277617      2.096157      9.247656
  H      -3.599544      3.722334      9.115285
  H      -2.727707      1.160099      7.688386
  H      -1.743686      2.138722      8.808237
  C      -4.164642      1.104902      3.780925
  C      -4.157149     -0.412791      3.973241
  C      -5.421688     -1.093291      3.391866
  C      -5.966259     -0.512859      2.104637
  N      -7.121062      0.151252      2.189107
  C      -7.636626      0.689551      1.047809
  N      -7.091839      0.662497     -0.150049
  C      -5.902289      0.000642     -0.261783
  C      -5.241681     -0.048878     -1.517722
  C      -4.047622     -0.725439     -1.653654
  C      -3.467309     -1.384428     -0.550552
  C      -4.077720     -1.346433      0.685524
  C      -5.303935     -0.642842      0.861651
  C      -3.580788      6.517983      5.399393
  C      -3.265699      7.104824      4.005262
  C      -3.885968      6.317902      2.852576
  C      -5.389378      6.318185      2.816611
  N      -6.036190      7.095883      3.672526
  C      -7.394977      7.071289      3.643540
  N      -8.171381      6.354676      2.858719
  C      -7.528501      5.568263      1.945467
  C      -8.303346      4.797951      1.049357
  C      -7.678655      4.002546      0.109867
  C      -6.266586      3.956718      0.033357
  C      -5.491026      4.697311      0.901313
  C      -6.101964      5.510914      1.877342
  C      -6.135697      3.103364      7.743578
  C      -6.756945      4.517119      7.663730
  C      -8.288906      4.509876      7.650091
  C      -8.979393      4.069801      6.370904
  N      -8.273139      3.702334      5.304902
  C      -8.936221      3.266342      4.189244
  N     -10.239268      3.216344      4.018191
  C     -11.003215      3.635990      5.074387
  C     -12.416050      3.649101      4.939513
  C     -13.206494      4.056968      5.991261
  C     -12.620048      4.459997      7.213185
  C     -11.245859      4.459117      7.371793
  C     -10.406542      4.058236      6.305925
  H      -3.825263      1.334541      2.759361
  H      -5.181753      1.466725      3.873951
  H      -4.143735     -0.648780      5.048599
  H      -3.247791     -0.844086      3.539270
  H      -5.213158     -2.172867      3.262583
  H      -6.243714     -1.003399      4.119813
  H      -8.590363      1.211274      1.157977
  H      -5.712438      0.449745     -2.358775
  H      -3.554130     -0.765135     -2.621009
  H      -2.529772     -1.931650     -0.684268
  H      -3.622682     -1.865491      1.527876
  H      -4.667720      6.456808      5.517607
  H      -3.213358      7.221597      6.175806
  H      -2.178998      7.159607      3.855167
  H      -3.643797      8.137977      3.991114
  H      -3.522230      6.717766      1.891552
  H      -3.540076      5.275774      2.879463
  H      -7.897677      7.745338      4.365945
  H      -9.391662      4.852596      1.137673
  H      -8.271438      3.401194     -0.578503
  H      -5.801330      3.334514     -0.715757
  H      -4.411910      4.672306      0.830949
  H      -6.288388      2.695182      8.766566
  H      -6.664142      2.430896      7.044771
  H      -6.421493      5.120629      8.531984
  H      -6.376669      5.027594      6.759082
  H      -8.673318      3.866253      8.474160
  H      -8.655060      5.526910      7.896286
  H      -8.314694      2.965195      3.362513
  H     -12.844337      3.329348      3.989073
  H     -14.294989      4.070326      5.883894
  H     -13.260409      4.774077      8.033824
  H     -10.808587      4.778340      8.317382
  N      -5.541065      3.787224      4.958396
  H      -6.610242      3.782482      4.956177
97
Coordinates from ORCA-job orca E -6203.625200910159
  N      -3.336359      1.856726      4.727393
  Mo     -3.979557      3.485662      5.632630
  N      -4.706249      3.080378      7.417772
  C      -3.805589      2.794929      8.534419
  C      -2.519322      2.167565      8.010590
  N      -2.045729      2.940690      6.840638
  C      -1.210787      2.157024      5.901062
  C      -2.077906      1.208229      5.094405
  C      -1.385607      4.214318      7.211839
  C      -1.573884      5.204441      6.069357
  N      -2.981249      5.180571      5.656628
  H      -1.521854      0.893955      4.190878
  H      -2.282130      0.286380      5.671270
  H      -0.727765      2.873616      5.223590
  H      -0.416574      1.612798      6.439227
  H      -1.299368      6.214940      6.412201
  H      -0.904344      4.971407      5.222254
  H      -1.886383      4.604274      8.108314
  H      -0.320311      4.051270      7.453953
  H      -4.281538      2.088839      9.237071
  H      -3.587224      3.716542      9.112612
  H      -2.733328      1.144715      7.667772
  H      -1.744019      2.116206      8.795941
  C      -4.168259      1.100306      3.767509
  C      -4.166131     -0.419698      3.973458
  C      -5.432347     -1.092095      3.399915
  C      -5.964222     -0.509725      2.113453
  N      -7.109050      0.156077      2.197785
  C      -7.609581      0.694638      1.053626
  N      -7.074568      0.668242     -0.146881
  C      -5.882862      0.004418     -0.258174
  C      -5.232422     -0.045598     -1.515520
  C      -4.040473     -0.723092     -1.650685
  C      -3.455774     -1.382969     -0.544384
  C      -4.064804     -1.344804      0.692904
  C      -5.279862     -0.640297      0.867875
  C      -3.580724      6.501786      5.402555
  C      -3.281683      7.092732      4.018067
  C      -3.908106      6.312817      2.867199
  C      -5.413469      6.318952      2.829168
  N      -6.065468      7.093254      3.688085
  C      -7.424136      7.068628      3.653206
  N      -8.194959      6.361626      2.857435
  C      -7.547402      5.578580      1.939988
  C      -8.312868      4.809880      1.033385
  C      -7.678278      4.013241      0.098014
  C      -6.264893      3.953780      0.034189
  C      -5.497555      4.691936      0.909247
  C      -6.120416      5.517514      1.882210
  C      -6.143919      3.131365      7.729349
  C      -6.756354      4.538184      7.671557
  C      -8.285688      4.530626      7.660368
  C      -8.975358      4.101116      6.386856
  N      -8.257713      3.729581      5.329305
  C      -8.913728      3.287924      4.216455
  N     -10.211022      3.217786      4.038327
  C     -10.986444      3.639887      5.085126
  C     -12.392350      3.621654      4.942400
  C     -13.195047      4.032063      5.986606
  C     -12.627975      4.469818      7.208557
  C     -11.259135      4.494780      7.374769
  C     -10.405773      4.085339      6.316161
  H      -3.825828      1.327663      2.741868
  H      -5.192709      1.471433      3.857678
  H      -4.145177     -0.650129      5.050196
  H      -3.260253     -0.858500      3.537188
  H      -5.231731     -2.165371      3.269262
  H      -6.246494     -0.997899      4.129731
  H      -8.566929      1.218494      1.160067
  H      -5.709752      0.454331     -2.358901
  H      -3.541518     -0.761867     -2.621446
  H      -2.523520     -1.929864     -0.676926
  H      -3.613714     -1.864360      1.537489
  H      -4.664902      6.430598      5.522332
  H      -3.214052      7.195641      6.181515
  H      -2.196890      7.146992      3.862663
  H      -3.659286      8.122705      4.011702
  H      -3.543295      6.715305      1.906519
  H      -3.564716      5.265739      2.890861
  H      -7.925765      7.716718      4.380079
  H      -9.400309      4.863614      1.109776
  H      -8.262217      3.412199     -0.597155
  H      -5.786864      3.309364     -0.710159
  H      -4.410079      4.648723      0.847313
  H      -6.302904      2.713121      8.734145
  H      -6.678701      2.480131      7.027293
  H      -6.415805      5.119531      8.539500
  H      -6.383549      5.058975      6.782967
  H      -8.664467      3.884762      8.470597
  H      -8.652067      5.536514      7.913488
  H      -8.270211      2.955729      3.394817
  H     -12.807154      3.276628      3.992393
  H     -14.277965      4.019860      5.873093
  H     -13.279425      4.789337      8.023478
  H     -10.834909      4.836066      8.320467
  N      -5.526993      3.800546      4.939276
  H      -6.597593      3.805873      4.920271
97
Coordinates from ORCA-job orca E -6203.622097619224
  N      -3.348103      1.846519      4.733552
  Mo     -3.992273      3.474493      5.632731
  N      -4.695764      3.079184      7.436883
  C      -3.786643      2.813541      8.543559
  C      -2.502575      2.182384      8.012187
  N      -2.045269      2.942779      6.826898
  C      -1.214493      2.152208      5.879865
  C      -2.093788      1.199937      5.082122
  C      -1.383379      4.221838      7.175979
  C      -1.595641      5.207069      6.042094
  N      -3.001457      5.172207      5.655428
  H      -1.553051      0.886155      4.175697
  H      -2.292011      0.277479      5.655070
  H      -0.736492      2.870997      5.189903
  H      -0.405585      1.604532      6.413140
  H      -1.326408      6.221033      6.381129
  H      -0.942424      4.975770      5.185918
  H      -1.865699      4.619472      8.076445
  H      -0.317465      4.060472      7.395998
  H      -4.254461      2.120797      9.258698
  H      -3.567084      3.740812      9.103452
  H      -2.716639      1.157709      7.683420
  H      -1.716330      2.141192      8.785889
  C      -4.183472      1.094309      3.775240
  C      -4.185187     -0.428880      3.987678
  C      -5.449855     -1.109041      3.394180
  C      -5.949933     -0.525209      2.111374
  N      -7.100037      0.143267      2.199741
  C      -7.585044      0.687471      1.058040
  N      -7.039702      0.663266     -0.145453
  C      -5.856481     -0.005761     -0.261524
  C      -5.225176     -0.056028     -1.520767
  C      -4.029824     -0.737969     -1.660784
  C      -3.434755     -1.403320     -0.557747
  C      -4.034753     -1.366204      0.682206
  C      -5.249163     -0.655952      0.862323
  C      -3.589559      6.482925      5.433221
  C      -3.273058      7.081599      4.063543
  C      -3.906243      6.309786      2.898898
  C      -5.429538      6.335775      2.847341
  N      -6.090594      7.097793      3.710830
  C      -7.456219      7.067660      3.662198
  N      -8.221648      6.348851      2.857089
  C      -7.565875      5.574703      1.936957
  C      -8.318948      4.783661      1.021049
  C      -7.678161      4.012973      0.086946
  C      -6.266552      3.986239      0.033061
  C      -5.504437      4.728028      0.917334
  C      -6.136045      5.537112      1.889606
  C      -6.131712      3.128951      7.762108
  C      -6.754715      4.545240      7.666215
  C      -8.285165      4.532181      7.649708
  C      -8.970786      4.080573      6.377266
  N      -8.262552      3.719801      5.321900
  C      -8.927026      3.296473      4.214955
  N     -10.220580      3.224651      4.038220
  C     -10.986886      3.638055      5.082467
  C     -12.397807      3.646261      4.940833
  C     -13.197476      4.060898      5.982000
  C     -12.619472      4.472142      7.199269
  C     -11.247589      4.474069      7.364003
  C     -10.399948      4.067984      6.309079
  H      -3.843110      1.320153      2.745057
  H      -5.211816      1.474255      3.866481
  H      -4.172423     -0.657986      5.061942
  H      -3.269045     -0.869394      3.559061
  H      -5.252889     -2.186331      3.252773
  H      -6.276217     -1.014352      4.112895
  H      -8.532426      1.213590      1.167210
  H      -5.709852      0.447871     -2.362154
  H      -3.540551     -0.775627     -2.633345
  H      -2.498989     -1.953248     -0.693822
  H      -3.578726     -1.891041      1.525011
  H      -4.680759      6.420894      5.557469
  H      -3.207596      7.155449      6.215923
  H      -2.167534      7.118511      3.912568
  H      -3.642820      8.127077      4.071194
  H      -3.521685      6.711860      1.942587
  H      -3.569289      5.247591      2.915650
  H      -7.958682      7.683050      4.396029
  H      -9.404823      4.813634      1.084746
  H      -8.253196      3.394572     -0.612072
  H      -5.782423      3.362999     -0.711494
  H      -4.410593      4.696783      0.864681
  H      -6.283396      2.731237      8.790886
  H      -6.669801      2.447939      7.070012
  H      -6.426160      5.158094      8.529726
  H      -6.383741      5.050419      6.752170
  H      -8.668226      3.896702      8.476930
  H      -8.657113      5.552421      7.880371
  H      -8.282520      2.956970      3.392899
  H     -12.820520      3.326495      3.994473
  H     -14.286735      4.077448      5.869887
  H     -13.269113      4.798483      8.012499
  H     -10.817662      4.802489      8.306111
  N      -5.527191      3.786336      4.927522
  H      -6.593007      3.946081      4.946181
97
Coordinates from ORCA-job orca E -6203.626340409912
  N      -3.335407      1.900330      4.710108
  Mo     -3.973032      3.520215      5.630862
  N      -4.693686      3.098788      7.416424
  C      -3.790678      2.812585      8.527910
  C      -2.505900      2.186775      7.998439
  N      -2.034878      2.961882      6.829242
  C      -1.206993      2.177884      5.882544
  C      -2.083727      1.240219      5.070987
  C      -1.366376      4.230692      7.202305
  C      -1.562424      5.230351      6.071785
  N      -2.971745      5.212151      5.672661
  H      -1.533344      0.929060      4.165020
  H      -2.292718      0.315873      5.639216
  H      -0.720685      2.896490      5.207737
  H      -0.413361      1.624237      6.414866
  H      -1.284515      6.237868      6.421082
  H      -0.901964      5.002528      5.216957
  H      -1.855689      4.617309      8.106058
  H      -0.300098      4.060822      7.431232
  H      -4.264315      2.105840      9.229308
  H      -3.572499      3.731696      9.106090
  H      -2.722101      1.166491      7.653169
  H      -1.728038      2.131711      8.779433
  C      -4.174156      1.154131      3.748361
  C      -4.240481     -0.358852      4.001137
  C      -5.529005     -0.997875      3.430747
  C      -6.013059     -0.443386      2.117540
  N      -7.119992      0.291753      2.166442
  C      -7.584550      0.803528      0.995670
  N      -7.051239      0.681812     -0.202890
  C      -5.904871     -0.059189     -0.279215
  C      -5.271047     -0.223112     -1.534683
  C      -4.121385     -0.979372     -1.633986
  C      -3.568454     -1.608161     -0.492541
  C      -4.165095     -1.462230      0.743237
  C      -5.336072     -0.676063      0.880799
  C      -3.563412      6.533985      5.439362
  C      -3.248031      7.137340      4.067020
  C      -3.863143      6.365134      2.902623
  C      -5.372319      6.373913      2.846567
  N      -6.034533      7.129248      3.713683
  C      -7.394395      7.102796      3.661915
  N      -8.155880      6.409272      2.841187
  C      -7.497727      5.644104      1.916681
  C      -8.251351      4.890666      0.982456
  C      -7.606847      4.120989      0.037282
  C      -6.193711      4.062889     -0.003753
  C      -5.436013      4.779731      0.899462
  C      -6.069759      5.587232      1.877475
  C      -6.131480      3.129058      7.730127
  C      -6.769149      4.529505      7.679106
  C      -8.298435      4.491420      7.662797
  C      -8.977273      4.074003      6.377667
  N      -8.256114      3.785259      5.299297
  C      -8.903273      3.374893      4.170292
  N     -10.196880      3.254591      3.999148
  C     -10.978516      3.586857      5.071564
  C     -12.385953      3.515677      4.940767
  C     -13.195644      3.838990      6.009352
  C     -12.632917      4.238430      7.243890
  C     -11.263710      4.315705      7.398616
  C     -10.405059      3.998589      6.316270
  H      -3.803542      1.340505      2.722919
  H      -5.186165      1.569108      3.804474
  H      -4.246446     -0.553495      5.084157
  H      -3.345519     -0.851749      3.594983
  H      -5.378392     -2.085380      3.341320
  H      -6.348665     -0.837555      4.143580
  H      -8.507714      1.386049      1.075184
  H      -5.723607      0.254939     -2.404837
  H      -3.635037     -1.105686     -2.602691
  H      -2.669010     -2.217396     -0.595831
  H      -3.740299     -1.960799      1.615630
  H      -4.650676      6.466518      5.552886
  H      -3.194645      7.213977      6.227402
  H      -2.156440      7.190613      3.923287
  H      -3.626309      8.170553      4.068399
  H      -3.484338      6.773518      1.950009
  H      -3.520313      5.315550      2.921123
  H      -7.904269      7.732177      4.397639
  H      -9.338997      4.942756      1.040735
  H      -8.182089      3.537396     -0.682923
  H      -5.707769      3.438836     -0.754697
  H      -4.346973      4.733459      0.855802
  H      -6.283481      2.702579      8.736503
  H      -6.657616      2.469980      7.022751
  H      -6.444352      5.111432      8.555721
  H      -6.404813      5.065734      6.792021
  H      -8.665681      3.822386      8.462083
  H      -8.687321      5.487567      7.932335
  H      -8.254316      3.115952      3.327300
  H     -12.796809      3.203623      3.980257
  H     -14.280796      3.788093      5.905676
  H     -13.289601      4.489246      8.078013
  H     -10.844165      4.628013      8.354774
  N      -5.516778      3.846733      4.938712
  H      -6.587590      3.904043      4.935109
97
Coordinates from ORCA-job orca E -6203.626842336539
  N      -3.365446      1.942370      4.696624
  Mo     -3.984539      3.554476      5.642210
  N      -4.689028      3.117563      7.429435
  C      -3.775869      2.821885      8.530675
  C      -2.500337      2.192839      7.984915
  N      -2.036397      2.973048      6.816627
  C      -1.225801      2.188833      5.856312
  C      -2.118788      1.265456      5.046459
  C      -1.354976      4.233991      7.193324
  C      -1.556387      5.244078      6.072203
  N      -2.970779      5.238691      5.687278
  H      -1.578603      0.953985      4.133899
  H      -2.333944      0.339984      5.610609
  H      -0.739878      2.907262      5.182612
  H      -0.433212      1.624821      6.376287
  H      -1.267203      6.247161      6.424971
  H      -0.906503      5.017438      5.208610
  H      -1.831995      4.615756      8.105948
  H      -0.287051      4.055085      7.409278
  H      -4.245282      2.113017      9.233190
  H      -3.547536      3.737225      9.111283
  H      -2.726069      1.175878      7.635407
  H      -1.715361      2.128514      8.757979
  C      -4.214078      1.209639      3.735372
  C      -4.351710     -0.290661      4.028043
  C      -5.661541     -0.884417      3.460928
  C      -6.105707     -0.341004      2.127790
  N      -7.175355      0.448346      2.143591
  C      -7.600529      0.953929      0.954257
  N      -7.057310      0.780094     -0.233020
  C      -5.947545     -0.017849     -0.275065
  C      -5.304245     -0.244237     -1.517086
  C      -4.192733     -1.058327     -1.581405
  C      -3.686211     -1.682291     -0.416670
  C      -4.291659     -1.476497      0.806555
  C      -5.426807     -0.634256      0.907285
  C      -3.554037      6.564596      5.447421
  C      -3.226748      7.162041      4.074280
  C      -3.818477      6.378889      2.906087
  C      -5.324345      6.375361      2.823374
  N      -6.006979      7.124266      3.679910
  C      -7.364580      7.091973      3.601243
  N      -8.105843      6.405344      2.758025
  C      -7.425962      5.648348      1.842946
  C      -8.157756      4.905749      0.884860
  C      -7.491471      4.140666     -0.050525
  C      -6.077751      4.075955     -0.055721
  C      -5.341756      4.786458      0.869759
  C      -5.997851      5.590251      1.836583
  C      -6.123324      3.137325      7.754077
  C      -6.769159      4.532026      7.718124
  C      -8.296605      4.473704      7.698295
  C      -8.955149      4.042909      6.408464
  N      -8.214955      3.781519      5.334978
  C      -8.837540      3.355084      4.197402
  N     -10.125185      3.189659      4.016183
  C     -10.926791      3.484253      5.086518
  C     -12.328640      3.351216      4.948006
  C     -13.156964      3.633596      6.014388
  C     -12.619070      4.053558      7.253939
  C     -11.255570      4.190331      7.416443
  C     -10.378405      3.913539      6.337274
  H      -3.813452      1.351804      2.714581
  H      -5.207244      1.669023      3.755899
  H      -4.378213     -0.453473      5.116554
  H      -3.476652     -0.835335      3.646470
  H      -5.559529     -1.979218      3.402142
  H      -6.480321     -0.667902      4.159759
  H      -8.498694      1.577532      1.006897
  H      -5.719843      0.233294     -2.405140
  H      -3.700547     -1.233420     -2.539670
  H      -2.815296     -2.334939     -0.491911
  H      -3.901976     -1.970610      1.697410
  H      -4.641525      6.501716      5.553536
  H      -3.187716      7.246178      6.236139
  H      -2.135837      7.222985      3.944679
  H      -3.611222      8.191683      4.063727
  H      -3.427150      6.783236      1.957296
  H      -3.469663      5.333040      2.937341
  H      -7.892489      7.717289      4.329986
  H      -9.246540      4.960935      0.917878
  H      -8.050112      3.570545     -0.793372
  H      -5.574514      3.454509     -0.798281
  H      -4.252849      4.739028      0.851623
  H      -6.266593      2.701117      8.756156
  H      -6.650285      2.482450      7.044693
  H      -6.448890      5.109031      8.598423
  H      -6.410781      5.077907      6.835677
  H      -8.657235      3.800159      8.495364
  H      -8.702385      5.463428      7.963456
  H      -8.174538      3.128146      3.357996
  H     -12.719979      3.023922      3.983666
  H     -14.237606      3.532980      5.905166
  H     -13.290039      4.270891      8.086029
  H     -10.854978      4.516400      8.376601
  N      -5.535492      3.898552      4.972540
  H      -6.608123      3.951008      4.976363
97
Coordinates from ORCA-job orca E -6203.627292995182
  N      -3.361073      2.002657      4.651455
  Mo     -3.979975      3.598908      5.621616
  N      -4.704636      3.132405      7.392217
  C      -3.800400      2.820710      8.497547
  C      -2.522927      2.192476      7.956440
  N      -2.042939      2.985425      6.803672
  C      -1.232546      2.207121      5.839231
  C      -2.128364      1.304362      5.009749
  C      -1.354659      4.234984      7.204738
  C      -1.541028      5.263140      6.096678
  N      -2.953485      5.273601      5.702145
  H      -1.583314      0.995551      4.098411
  H      -2.362561      0.375590      5.561138
  H      -0.734405      2.929289      5.179825
  H      -0.450767      1.628614      6.357219
  H      -1.246770      6.259208      6.464902
  H      -0.886895      5.043557      5.234089
  H      -1.835086      4.605693      8.120393
  H      -0.289227      4.044795      7.424921
  H      -4.278100      2.105625      9.188372
  H      -3.573171      3.728870      9.089924
  H      -2.751163      1.181180      7.591885
  H      -1.746075      2.113949      8.736331
  C      -4.205701      1.278136      3.685400
  C      -4.434776     -0.195864      4.045703
  C      -5.768793     -0.740556      3.489499
  C      -6.166769     -0.232449      2.127541
  N      -7.184334      0.622410      2.095022
  C      -7.565945      1.100568      0.879076
  N      -7.020890      0.843926     -0.292171
  C      -5.963801     -0.024017     -0.284517
  C      -5.321792     -0.346837     -1.506815
  C      -4.264215     -1.231648     -1.520123
  C      -3.809233     -1.829783     -0.321602
  C      -4.413235     -1.531117      0.883351
  C      -5.496961     -0.619211      0.930609
  C      -3.523564      6.604633      5.456917
  C      -3.168872      7.200700      4.089396
  C      -3.727239      6.410467      2.910673
  C      -5.228447      6.396421      2.788586
  N      -5.937340      7.135749      3.631735
  C      -7.291303      7.099262      3.515464
  N      -8.005424      6.425731      2.640189
  C      -7.297565      5.680559      1.737054
  C      -7.999684      4.957128      0.744290
  C      -7.305646      4.199572     -0.178149
  C      -5.893097      4.121364     -0.132780
  C      -5.186083      4.818020      0.825084
  C      -5.870466      5.617324      1.776357
  C      -6.141532      3.135235      7.707157
  C      -6.802649      4.522003      7.704674
  C      -8.329907      4.439704      7.718565
  C      -9.015838      4.019132      6.440125
  N      -8.305036      3.828094      5.332061
  C      -8.947540      3.414524      4.199903
  N     -10.231817      3.192286      4.059433
  C     -11.005384      3.404147      5.170608
  C     -12.401330      3.193388      5.081250
  C     -13.200611      3.391043      6.188560
  C     -12.638631      3.802695      7.420778
  C     -11.279867      4.013371      7.536023
  C     -10.432309      3.820457      6.415363
  H      -3.757147      1.350857      2.677512
  H      -5.171175      1.790355      3.641072
  H      -4.485215     -0.300640      5.141214
  H      -3.587991     -0.808412      3.706308
  H      -5.728415     -1.840447      3.483088
  H      -6.581429     -0.445232      4.166297
  H      -8.424963      1.778807      0.894364
  H      -5.695491      0.114923     -2.420879
  H      -3.774933     -1.481895     -2.463192
  H      -2.978586     -2.535865     -0.356066
  H      -4.062420     -2.004308      1.801096
  H      -4.612321      6.546210      5.542545
  H      -3.167997      7.283741      6.253509
  H      -2.077409      7.268312      3.984825
  H      -3.557832      8.227436      4.066256
  H      -3.313994      6.812002      1.970468
  H      -3.374684      5.367453      2.956045
  H      -7.842014      7.715770      4.236451
  H      -9.088833      5.019051      0.741594
  H      -7.841463      3.649477     -0.951649
  H      -5.367981      3.502768     -0.863326
  H      -4.098119      4.763656      0.843993
  H      -6.282666      2.676173      8.698019
  H      -6.661975      2.491066      6.983945
  H      -6.472367      5.086654      8.588083
  H      -6.468357      5.087991      6.826251
  H      -8.658507      3.749479      8.513583
  H      -8.746153      5.417406      8.009011
  H      -8.307230      3.252831      3.330047
  H     -12.811220      2.874313      4.121291
  H     -14.276433      3.228145      6.117859
  H     -13.286588      3.952389      8.285318
  H     -10.860167      4.330567      8.491348
  N      -5.521609      3.967551      4.942782
  H      -6.598760      4.021471      4.932465
97
Coordinates from ORCA-job orca E -6203.627735045759
  N      -3.307158      2.058353      4.606134
  Mo     -3.949924      3.621307      5.611006
  N      -4.674113      3.103258      7.366494
  C      -3.768716      2.781221      8.467993
  C      -2.478617      2.183817      7.918555
  N      -2.004883      3.006544      6.782846
  C      -1.184696      2.256104      5.802534
  C      -2.073226      1.361823      4.955357
  C      -1.331706      4.256249      7.208228
  C      -1.531931      5.304709      6.122581
  N      -2.943795      5.304932      5.731448
  H      -1.527757      1.071299      4.039678
  H      -2.303749      0.422905      5.489508
  H      -0.693530      2.996507      5.157070
  H      -0.396337      1.673901      6.309028
  H      -1.250864      6.297154      6.511089
  H      -0.877026      5.111005      5.254958
  H      -1.814585      4.602611      8.131602
  H      -0.264435      4.074370      7.422375
  H      -4.238020      2.046508      9.142954
  H      -3.556581      3.680615      9.077891
  H      -2.690804      1.177154      7.533135
  H      -1.703392      2.100396      8.699316
  C      -4.148976      1.323121      3.652023
  C      -4.420088     -0.126114      4.085678
  C      -5.781476     -0.659963      3.584757
  C      -6.195229     -0.208307      2.210733
  N      -7.177737      0.685879      2.167072
  C      -7.577587      1.119328      0.941715
  N      -7.081305      0.782997     -0.232204
  C      -6.062970     -0.129474     -0.214221
  C      -5.477814     -0.540011     -1.438215
  C      -4.457508     -1.469581     -1.439737
  C      -3.985037     -2.025117     -0.226959
  C      -4.534050     -1.641225      0.980058
  C      -5.579361     -0.682442      1.014654
  C      -3.523957      6.632083      5.508029
  C      -3.183037      7.239673      4.142317
  C      -3.751000      6.451648      2.965470
  C      -5.255418      6.441598      2.855359
  N      -5.955852      7.180040      3.707074
  C      -7.311441      7.151885      3.598067
  N      -8.034039      6.490244      2.719246
  C      -7.335177      5.746205      1.807563
  C      -8.046046      5.040100      0.807394
  C      -7.362987      4.281915     -0.119156
  C      -5.952520      4.184041     -0.071400
  C      -5.235666      4.865834      0.890083
  C      -5.908408      5.669551      1.843721
  C      -6.113847      3.076885      7.667757
  C      -6.789220      4.457569      7.722595
  C      -8.315874      4.359337      7.688418
  C      -8.963179      4.034314      6.361243
  N      -8.231569      3.992972      5.251685
  C      -8.842300      3.684959      4.069583
  N     -10.113824      3.427571      3.884066
  C     -10.908288      3.482984      4.997713
  C     -12.293286      3.225953      4.862429
  C     -13.115422      3.271994      5.969630
  C     -12.587553      3.574559      7.246559
  C     -11.240147      3.826880      7.407137
  C     -10.369905      3.786286      6.288924
  H      -3.681623      1.338774      2.648790
  H      -5.099312      1.861471      3.567292
  H      -4.453333     -0.171845      5.185966
  H      -3.596777     -0.781275      3.764635
  H      -5.774765     -1.760102      3.633235
  H      -6.569927     -0.304720      4.262449
  H      -8.398039      1.841719      0.952493
  H      -5.863452     -0.108513     -2.362892
  H      -4.013773     -1.787810     -2.384022
  H      -3.185597     -2.765518     -0.251656
  H      -4.170649     -2.080905      1.909572
  H      -4.612586      6.564897      5.601686
  H      -3.164700      7.304966      6.307881
  H      -2.090075      7.312700      4.027556
  H      -3.577512      8.266632      4.129293
  H      -3.342184      6.852703      2.021980
  H      -3.399755      5.405524      3.007666
  H      -7.854120      7.761337      4.329268
  H      -9.134133      5.116587      0.802838
  H      -7.906586      3.741469     -0.894759
  H      -5.436702      3.561430     -0.802212
  H      -4.148231      4.794483      0.911287
  H      -6.261414      2.570552      8.635960
  H      -6.620567      2.460720      6.908443
  H      -6.488327      4.973665      8.646113
  H      -6.439308      5.077733      6.886671
  H      -8.656697      3.609384      8.422223
  H      -8.752892      5.310180      8.037189
  H      -8.184232      3.640704      3.198795
  H     -12.676871      2.995324      3.868153
  H     -14.183158      3.073397      5.864041
  H     -13.253614      3.606538      8.110039
  H     -10.847256      4.059653      8.396823
  N      -5.491786      3.984814      4.932618
  H      -6.570740      4.048749      4.930659
97
Coordinates from ORCA-job orca E -6203.627997289612
  N      -3.303711      2.116882      4.563252
  Mo     -3.928849      3.663348      5.603991
  N      -4.651322      3.108485      7.347631
  C      -3.746428      2.771630      8.444878
  C      -2.462397      2.172077      7.884323
  N      -1.985187      3.006851      6.758940
  C      -1.177237      2.264959      5.763639
  C      -2.079819      1.395921      4.905700
  C      -1.295344      4.239813      7.202409
  C      -1.487962      5.308133      6.135497
  N      -2.902472      5.333125      5.753810
  H      -1.539728      1.105802      3.983994
  H      -2.326239      0.453665      5.430740
  H      -0.679501      3.011015      5.128157
  H      -0.393522      1.665394      6.258272
  H      -1.192396      6.289776      6.540088
  H      -0.840010      5.122097      5.260424
  H      -1.770501      4.575109      8.134189
  H      -0.228987      4.041503      7.408625
  H      -4.218707      2.031887      9.112233
  H      -3.527931      3.663389      9.064117
  H      -2.683721      1.172348      7.485549
  H      -1.685625      2.071535      8.662148
  C      -4.155040      1.387682      3.612351
  C      -4.489693     -0.033408      4.099351
  C      -5.865420     -0.550778      3.617014
  C      -6.253426     -0.184089      2.209294
  N      -7.215167      0.727906      2.084697
  C      -7.593212      1.071416      0.823970
  N      -7.097328      0.627957     -0.313506
  C      -6.103231     -0.304423     -0.213016
  C      -5.521003     -0.826556     -1.394081
  C      -4.526804     -1.778411     -1.311192
  C      -4.079486     -2.247751     -0.053191
  C      -4.627792     -1.754286      1.113038
  C      -5.642839     -0.767640      1.060516
  C      -3.460188      6.673571      5.548979
  C      -3.113723      7.290084      4.190141
  C      -3.726737      6.540425      3.013207
  C      -5.229370      6.614238      2.919234
  N      -5.874085      7.395635      3.775323
  C      -7.229341      7.452934      3.678600
  N      -7.999769      6.838719      2.806499
  C      -7.357953      6.047233      1.893447
  C      -8.122728      5.376562      0.907964
  C      -7.498583      4.558785     -0.011911
  C      -6.096619      4.367605      0.026063
  C      -5.327947      5.014473      0.972817
  C      -5.938584      5.877030      1.919598
  C      -6.091706      3.059614      7.636278
  C      -6.785805      4.431327      7.669406
  C      -8.309184      4.308840      7.614356
  C      -8.922309      3.921187      6.287761
  N      -8.164818      3.847437      5.197316
  C      -8.743758      3.476662      4.016646
  N     -10.006181      3.188092      3.814885
  C     -10.826860      3.277199      4.907398
  C     -12.203488      2.990072      4.752538
  C     -13.050866      3.069112      5.838148
  C     -12.557616      3.435961      7.112346
  C     -11.218792      3.718348      7.291909
  C     -10.322818      3.644588      6.195899
  H      -3.662721      1.348142      2.622372
  H      -5.079369      1.958984      3.484437
  H      -4.527673     -0.024494      5.200340
  H      -3.690333     -0.731893      3.816277
  H      -5.894776     -1.644317      3.737728
  H      -6.646992     -0.128105      4.261218
  H      -8.392459      1.816776      0.766220
  H      -5.887200     -0.461509     -2.354154
  H      -4.083006     -2.183330     -2.222912
  H      -3.297217     -3.009915     -0.010617
  H      -4.283346     -2.127641      2.078376
  H      -4.548924      6.629449      5.648492
  H      -3.080540      7.327319      6.354094
  H      -2.020966      7.327229      4.064238
  H      -3.472623      8.328869      4.194736
  H      -3.307452      6.925201      2.069250
  H      -3.429557      5.477774      3.047833
  H      -7.725707      8.091533      4.415555
  H      -9.204249      5.520621      0.913624
  H      -8.084989      4.033422     -0.766817
  H      -5.629438      3.693701     -0.695888
  H      -4.247327      4.862615      0.991816
  H      -6.244478      2.554353      8.604522
  H      -6.579385      2.433954      6.873172
  H      -6.502598      4.965611      8.588881
  H      -6.434815      5.044242      6.827649
  H      -8.652643      3.582807      8.370833
  H      -8.766502      5.266174      7.917396
  H      -8.063373      3.398982      3.162499
  H     -12.560131      2.710201      3.760282
  H     -14.111992      2.847194      5.717283
  H     -13.243342      3.494482      7.958255
  H     -10.852903      4.002618      8.278714
  N      -5.472156      4.056362      4.945013
  H      -6.546584      4.118824      4.941301
97
Coordinates from ORCA-job orca E -6203.629069252454
  N      -3.306993      2.146245      4.543722
  Mo     -3.951742      3.672515      5.601157
  N      -4.669821      3.090351      7.339099
  C      -3.760569      2.752682      8.432372
  C      -2.470722      2.171355      7.867077
  N      -2.001200      3.023905      6.752472
  C      -1.184358      2.300176      5.749865
  C      -2.078549      1.431986      4.882990
  C      -1.327413      4.260155      7.212284
  C      -1.528507      5.337352      6.156903
  N      -2.940923      5.350165      5.767384
  H      -1.535914      1.153889      3.961467
  H      -2.318591      0.484980      5.398775
  H      -0.693787      3.056861      5.122847
  H      -0.395435      1.703034      6.238224
  H      -1.245608      6.318705      6.571280
  H      -0.874859      5.165563      5.283730
  H      -1.809473      4.579691      8.145647
  H      -0.259783      4.072239      7.419662
  H      -4.225208      2.003704      9.094565
  H      -3.550009      3.641656      9.057736
  H      -2.681034      1.174034      7.457302
  H      -1.694208      2.070574      8.644786
  C      -4.158134      1.416503      3.592903
  C      -4.548116      0.015736      4.099993
  C      -5.939241     -0.453854      3.616125
  C      -6.299995     -0.078613      2.204339
  N      -7.225425      0.866947      2.070475
  C      -7.571466      1.230286      0.806381
  N      -7.075704      0.774754     -0.326442
  C      -6.116524     -0.193311     -0.215960
  C      -5.537019     -0.732876     -1.390879
  C      -4.578493     -1.721025     -1.298018
  C      -4.165739     -2.210941     -0.036049
  C      -4.711741     -1.701912      1.124594
  C      -5.692613     -0.679407      1.061912
  C      -3.504392      6.685563      5.542613
  C      -3.124747      7.302334      4.190088
  C      -3.666791      6.528418      2.992169
  C      -5.166784      6.544814      2.838007
  N      -5.878107      7.287576      3.676241
  C      -7.230117      7.288146      3.526090
  N      -7.937695      6.655220      2.614568
  C      -7.226106      5.902887      1.719769
  C      -7.920641      5.216742      0.694567
  C      -7.226037      4.442504     -0.210826
  C      -5.820776      4.306740     -0.114771
  C      -5.119715      4.967702      0.873253
  C      -5.803623      5.789711      1.803744
  C      -6.107300      3.028329      7.640184
  C      -6.804775      4.395510      7.733445
  C      -8.328124      4.267272      7.712637
  C      -8.968178      3.907267      6.392279
  N      -8.235089      3.877080      5.283631
  C      -8.836911      3.533193      4.107004
  N     -10.100688      3.236647      3.925236
  C     -10.896255      3.279540      5.038117
  C     -12.273119      2.980776      4.905869
  C     -13.096311      3.015701      6.012346
  C     -12.577811      3.348767      7.285519
  C     -11.238150      3.641207      7.443137
  C     -10.366665      3.612682      6.325300
  H      -3.642993      1.338574      2.617242
  H      -5.062297      2.013132      3.428352
  H      -4.589595      0.040904      5.200612
  H      -3.774406     -0.716504      3.827866
  H      -6.009261     -1.545652      3.742506
  H      -6.709638      0.002182      4.252796
  H      -8.356383      1.988466      0.741177
  H      -5.876556     -0.350805     -2.354466
  H      -4.138129     -2.138137     -2.204885
  H      -3.414693     -3.000199      0.014073
  H      -4.395480     -2.091090      2.093008
  H      -4.595663      6.630145      5.613602
  H      -3.153601      7.346967      6.355010
  H      -2.028681      7.369903      4.104840
  H      -3.512303      8.331629      4.174656
  H      -3.223817      6.925539      2.062978
  H      -3.332812      5.476791      3.040635
  H      -7.783133      7.895750      4.250555
  H      -9.005601      5.319052      0.655654
  H      -7.758153      3.917004     -1.004877
  H      -5.296274      3.670427     -0.828260
  H      -4.036063      4.862954      0.934537
  H      -6.244760      2.491135      8.593763
  H      -6.604246      2.425606      6.863868
  H      -6.502798      4.901709      8.662726
  H      -6.475954      5.036609      6.904147
  H      -8.650895      3.522078      8.459434
  H      -8.781608      5.215903      8.047565
  H      -8.178457      3.496247      3.236457
  H     -12.649695      2.728620      3.913982
  H     -14.157939      2.785815      5.908895
  H     -13.245163      3.374493      8.148055
  H     -10.853457      3.901275      8.429218
  N      -5.494353      4.055760      4.934207
  H      -6.570956      4.115619      4.923849
97
Coordinates from ORCA-job orca E -6203.629243042004
  N      -3.310619      2.199433      4.513682
  Mo     -3.965325      3.695766      5.607470
  N      -4.662325      3.065648      7.337055
  C      -3.741154      2.725868      8.419824
  C      -2.447673      2.172234      7.835976
  N      -1.998330      3.050571      6.733044
  C      -1.181951      2.352679      5.711207
  C      -2.075442      1.488724      4.838210
  C      -1.338626      4.288487      7.211140
  C      -1.558960      5.381980      6.176161
  N      -2.972612      5.381951      5.790800
  H      -1.537153      1.224164      3.909935
  H      -2.307780      0.533852      5.344598
  H      -0.704814      3.125044      5.092383
  H      -0.382108      1.756175      6.183075
  H      -1.287560      6.360202      6.605384
  H      -0.906276      5.232507      5.298066
  H      -1.821030      4.584156      8.152219
  H      -0.267513      4.111600      7.410427
  H      -4.190529      1.961214      9.074719
  H      -3.538299      3.609337      9.055736
  H      -2.646815      1.179128      7.410415
  H      -1.664432      2.069015      8.606692
  C      -4.173357      1.464845      3.577171
  C      -4.605751      0.085946      4.111113
  C      -6.019612     -0.333535      3.650755
  C      -6.375436      0.048854      2.239232
  N      -7.277321      1.016387      2.105635
  C      -7.614291      1.388476      0.841156
  N      -7.124559      0.927450     -0.291698
  C      -6.189398     -0.064378     -0.181423
  C      -5.621295     -0.614895     -1.356615
  C      -4.691221     -1.629912     -1.264674
  C      -4.297058     -2.137234     -0.003408
  C      -4.832111     -1.617459      1.157561
  C      -5.782946     -0.567183      1.095978
  C      -3.551090      6.709134      5.553012
  C      -3.158953      7.329205      4.204779
  C      -3.629060      6.521932      2.997237
  C      -5.122291      6.457626      2.790406
  N      -5.906061      7.157195      3.600748
  C      -7.249903      7.076867      3.401619
  N      -7.885558      6.402779      2.466744
  C      -7.098767      5.693315      1.600072
  C      -7.712502      4.968416      0.549844
  C      -6.939310      4.239556     -0.329711
  C      -5.532774      4.190300     -0.183199
  C      -4.910011      4.891459      0.829195
  C      -5.676120      5.666537      1.735452
  C      -6.097072      2.974052      7.642695
  C      -6.808019      4.329782      7.777411
  C      -8.330794      4.193800      7.761997
  C      -8.984874      3.881306      6.435731
  N      -8.270931      3.915007      5.313995
  C      -8.892794      3.630006      4.132317
  N     -10.157531      3.334039      3.956904
  C     -10.932941      3.311071      5.083975
  C     -12.310442      3.012541      4.959678
  C     -13.114580      2.985744      6.080387
  C     -12.575883      3.255091      7.360407
  C     -11.235127      3.545547      7.510197
  C     -10.382539      3.579426      6.377556
  H      -3.647810      1.346589      2.611619
  H      -5.059937      2.081471      3.387797
  H      -4.626224      0.126808      5.211927
  H      -3.864469     -0.678214      3.836099
  H      -6.129688     -1.420861      3.785200
  H      -6.765062      0.155530      4.292481
  H      -8.384974      2.161400      0.774563
  H      -5.947359     -0.219502     -2.319733
  H      -4.259349     -2.055214     -2.172052
  H      -3.569846     -2.947817      0.045844
  H      -4.531511     -2.019973      2.125519
  H      -4.642163      6.634533      5.604335
  H      -3.226666      7.378727      6.369456
  H      -2.064825      7.441120      4.150555
  H      -3.586899      8.341560      4.168830
  H      -3.175200      6.931560      2.078676
  H      -3.245051      5.488542      3.065873
  H      -7.863987      7.648511      4.105328
  H      -8.799308      5.007638      0.468985
  H      -7.409099      3.688676     -1.145774
  H      -4.943343      3.592532     -0.880035
  H      -3.824544      4.858171      0.926129
  H      -6.223367      2.408705      8.580688
  H      -6.589353      2.388137      6.851861
  H      -6.504556      4.809852      8.719248
  H      -6.488727      4.997528      6.967060
  H      -8.645087      3.424111      8.486332
  H      -8.783288      5.129290      8.131911
  H      -8.250002      3.647316      3.249124
  H     -12.703074      2.811279      3.962250
  H     -14.176755      2.756892      5.983055
  H     -13.228683      3.233872      8.234386
  H     -10.835146      3.757207      8.501909
  N      -5.519175      4.074877      4.965394
  H      -6.593501      4.124654      4.971426
97
Coordinates from ORCA-job orca E -6203.629857112254
  N      -3.267230      2.233777      4.475837
  Mo     -3.937113      3.704704      5.593550
  N      -4.641091      3.034112      7.304025
  C      -3.725062      2.685759      8.388553
  C      -2.422890      2.151181      7.805023
  N      -1.972092      3.050405      6.719153
  C      -1.147134      2.373667      5.689706
  C      -2.033776      1.520397      4.800008
  C      -1.321267      4.283040      7.220921
  C      -1.540761      5.391351      6.202471
  N      -2.952440      5.391587      5.811443
  H      -1.491088      1.266492      3.871469
  H      -2.269403      0.559647      5.293881
  H      -0.670732      3.158062      5.085504
  H      -0.346728      1.773090      6.155370
  H      -1.275927      6.363777      6.648871
  H      -0.883315      5.258648      5.325177
  H      -1.810950      4.560592      8.163664
  H      -0.250576      4.108210      7.423499
  H      -4.173096      1.908817      9.029369
  H      -3.533192      3.561591      9.037730
  H      -2.612096      1.163802      7.362234
  H      -1.644159      2.040771      8.579324
  C      -4.128673      1.488898      3.548747
  C      -4.581416      0.135194      4.132992
  C      -6.006545     -0.287066      3.710484
  C      -6.380024      0.027071      2.287628
  N      -7.275209      0.995625      2.121248
  C      -7.629310      1.308848      0.846211
  N      -7.159543      0.790500     -0.270491
  C      -6.232957     -0.204957     -0.126840
  C      -5.688664     -0.817010     -1.282530
  C      -4.769176     -1.837987     -1.155726
  C      -4.362133     -2.289863      0.122455
  C      -4.873148     -1.708652      1.264934
  C      -5.812192     -0.650475      1.166999
  C      -3.526604      6.721538      5.582528
  C      -3.136102      7.344154      4.235591
  C      -3.642908      6.559588      3.028491
  C      -5.139083      6.558623      2.834090
  N      -5.882425      7.301551      3.643569
  C      -7.229269      7.290912      3.449000
  N      -7.902198      6.648137      2.517907
  C      -7.156601      5.892937      1.653445
  C      -7.810797      5.197349      0.607749
  C      -7.081038      4.418503     -0.265736
  C      -5.679535      4.291974     -0.119810
  C      -5.016673      4.967007      0.885217
  C      -5.737040      5.790284      1.786226
  C      -6.078129      2.922648      7.591459
  C      -6.799413      4.270581      7.755436
  C      -8.321359      4.128819      7.712412
  C      -8.954850      3.850874      6.367719
  N      -8.228703      3.929945      5.256049
  C      -8.833950      3.678846      4.057698
  N     -10.093257      3.374929      3.858208
  C     -10.880522      3.304384      4.974794
  C     -12.253161      2.994431      4.824713
  C     -13.069344      2.920140      5.934367
  C     -12.547862      3.151642      7.228632
  C     -11.212246      3.451930      7.403599
  C     -10.347657      3.534337      6.282920
  H      -3.592613      1.330061      2.594841
  H      -5.002369      2.113069      3.327626
  H      -4.586298      0.218402      5.231749
  H      -3.854006     -0.648891      3.877778
  H      -6.127201     -1.365213      3.899740
  H      -6.737398      0.242339      4.336836
  H      -8.386485      2.091978      0.754809
  H      -6.024561     -0.464023     -2.258566
  H      -4.356248     -2.311202     -2.047976
  H      -3.643657     -3.106786      0.199727
  H      -4.563214     -2.068893      2.246600
  H      -4.617845      6.653433      5.638804
  H      -3.192777      7.385016      6.400141
  H      -2.040085      7.431608      4.169053
  H      -3.541978      8.366181      4.213212
  H      -3.180017      6.954516      2.108172
  H      -3.299643      5.511231      3.091494
  H      -7.810079      7.896417      4.152090
  H      -8.893994      5.296257      0.527200
  H      -7.583634      3.882187     -1.071930
  H      -5.125598      3.655197     -0.810858
  H      -3.934675      4.872492      0.982324
  H      -6.211147      2.330006      8.512061
  H      -6.557186      2.355635      6.778428
  H      -6.511971      4.723632      8.715990
  H      -6.471572      4.964640      6.970058
  H      -8.643620      3.340208      8.412761
  H      -8.783185      5.053815      8.098507
  H      -8.181414      3.729846      3.182773
  H     -12.632316      2.822913      3.816806
  H     -14.127799      2.682462      5.817278
  H     -13.209972      3.093129      8.093676
  H     -10.825884      3.634225      8.406327
  N      -5.489192      4.086337      4.948650
  H      -6.564163      4.132441      4.949361
97
Coordinates from ORCA-job orca E -6203.630154927673
  N      -3.264510      2.259926      4.459964
  Mo     -3.948142      3.712319      5.595202
  N      -4.646296      3.011513      7.297042
  C      -3.728316      2.660391      8.378596
  C      -2.420602      2.145755      7.789746
  N      -1.979234      3.063198      6.715514
  C      -1.146670      2.408566      5.677727
  C      -2.023803      1.556514      4.778171
  C      -1.342640      4.296225      7.233882
  C      -1.567169      5.413130      6.226859
  N      -2.976212      5.404848      5.827915
  H      -1.478014      1.316547      3.848558
  H      -2.251144      0.589245      5.262378
  H      -0.679429      3.205774      5.083278
  H      -0.339182      1.811444      6.135767
  H      -1.313660      6.383219      6.684934
  H      -0.903611      5.295183      5.352129
  H      -1.840027      4.558353      8.176846
  H      -0.271512      4.129529      7.439859
  H      -4.169531      1.872694      9.010665
  H      -3.545247      3.530847      9.037015
  H      -2.599024      1.162137      7.334656
  H      -1.641134      2.033889      8.563074
  C      -4.125155      1.505618      3.537060
  C      -4.559011      0.142741      4.117358
  C      -5.988929     -0.287291      3.717113
  C      -6.387510      0.028513      2.300996
  N      -7.301729      0.981999      2.150434
  C      -7.676851      1.295192      0.881201
  N      -7.212511      0.789282     -0.243325
  C      -6.267749     -0.190871     -0.116275
  C      -5.727333     -0.786283     -1.282043
  C      -4.791151     -1.794183     -1.172627
  C      -4.364224     -2.249890      0.097652
  C      -4.870253     -1.683313      1.249578
  C      -5.823648     -0.636277      1.169652
  C      -3.549537      6.732577      5.580659
  C      -3.138291      7.347669      4.236161
  C      -3.622489      6.551781      3.027195
  C      -5.115515      6.553600      2.806655
  N      -5.868939      7.315297      3.588764
  C      -7.212442      7.308728      3.369164
  N      -7.872915      6.646947      2.441990
  C      -7.116831      5.867600      1.608465
  C      -7.757439      5.143767      0.572919
  C      -7.016653      4.340416     -0.267832
  C      -5.617132      4.220533     -0.101284
  C      -4.967188      4.921691      0.894358
  C      -5.699437      5.765752      1.765187
  C      -6.081954      2.886651      7.585945
  C      -6.805159      4.229751      7.783037
  C      -8.326927      4.091401      7.742850
  C      -8.963068      3.833881      6.395787
  N      -8.234223      3.911837      5.286308
  C      -8.841930      3.678265      4.086076
  N     -10.105417      3.394508      3.882721
  C     -10.894819      3.325775      4.997376
  C     -12.272479      3.039526      4.843222
  C     -13.090934      2.967387      5.951064
  C     -12.566617      3.176175      7.247822
  C     -11.226462      3.453481      7.426738
  C     -10.359681      3.535092      6.307797
  H      -3.589098      1.353419      2.582272
  H      -5.006972      2.120351      3.320942
  H      -4.541481      0.214996      5.216450
  H      -3.831348     -0.633474      3.840403
  H      -6.098970     -1.367583      3.903347
  H      -6.713733      0.232812      4.358212
  H      -8.449547      2.064396      0.801124
  H      -6.080577     -0.432091     -2.251578
  H      -4.381564     -2.255107     -2.072590
  H      -3.635070     -3.058431      0.161510
  H      -4.545716     -2.047423      2.225011
  H      -4.641943      6.663426      5.620537
  H      -3.228456      7.401586      6.398828
  H      -2.040934      7.439039      4.187447
  H      -3.548571      8.368063      4.199682
  H      -3.141872      6.936516      2.111465
  H      -3.282083      5.503083      3.107042
  H      -7.802205      7.932819      4.048004
  H      -8.839328      5.241555      0.472951
  H      -7.509652      3.777117     -1.061476
  H      -5.054017      3.567531     -0.768309
  H      -3.886490      4.830969      1.008053
  H      -6.210401      2.272859      8.494072
  H      -6.560904      2.336132      6.761258
  H      -6.514237      4.662561      8.752558
  H      -6.479596      4.939975      7.010792
  H      -8.650327      3.294289      8.433713
  H      -8.784115      5.013709      8.142015
  H      -8.187751      3.727251      3.212496
  H     -12.653642      2.884502      3.833648
  H     -14.153427      2.748899      5.830771
  H     -13.230361      3.118967      8.111654
  H     -10.838281      3.618409      8.431536
  N      -5.501497      4.090936      4.952032
  H      -6.575827      4.135702      4.953150
97
Coordinates from ORCA-job orca E -6203.630430816270
  N      -3.263291      2.304564      4.439240
  Mo     -3.953562      3.736545      5.598397
  N      -4.648153      2.998500      7.285963
  C      -3.730079      2.642737      8.366230
  C      -2.417189      2.147171      7.772849
  N      -1.983789      3.083297      6.711974
  C      -1.147593      2.450749      5.663407
  C      -2.018668      1.604377      4.752744
  C      -1.356969      4.312904      7.250200
  C      -1.581424      5.441834      6.257041
  N      -2.987199      5.430304      5.846698
  H      -1.469647      1.376019      3.821504
  H      -2.242917      0.631118      5.227048
  H      -0.688355      3.260912      5.080524
  H      -0.334270      1.854341      6.111231
  H      -1.337885      6.407227      6.730320
  H      -0.909664      5.340093      5.386163
  H      -1.862425      4.558549      8.193527
  H      -0.285969      4.150049      7.460794
  H      -4.166158      1.843540      8.987446
  H      -3.555850      3.506568      9.035739
  H      -2.586113      1.168210      7.304049
  H      -1.637496      2.031656      8.545460
  C      -4.128050      1.543508      3.523489
  C      -4.573444      0.188309      4.115675
  C      -6.016721     -0.219829      3.744709
  C      -6.433943      0.085299      2.330601
  N      -7.349132      1.037900      2.181439
  C      -7.739482      1.339528      0.913437
  N      -7.287563      0.823513     -0.211193
  C      -6.342101     -0.156133     -0.085813
  C      -5.814787     -0.761182     -1.252760
  C      -4.881851     -1.771804     -1.145580
  C      -4.445772     -2.221117      0.123654
  C      -4.937741     -1.643600      1.276450
  C      -5.885726     -0.592287      1.198905
  C      -3.552990      6.757078      5.573463
  C      -3.113377      7.358537      4.231934
  C      -3.567869      6.547309      3.022563
  C      -5.055318      6.544892      2.771748
  N      -5.823186      7.317548      3.528065
  C      -7.161915      7.308671      3.281216
  N      -7.804745      6.630510      2.353969
  C      -7.033703      5.835462      1.549680
  C      -7.655203      5.089374      0.518526
  C      -6.898010      4.271500     -0.294097
  C      -5.500702      4.160872     -0.104150
  C      -4.869164      4.883740      0.887886
  C      -5.618906      5.739976      1.732182
  C      -6.083010      2.851896      7.568270
  C      -6.817595      4.182722      7.799494
  C      -8.337794      4.034242      7.760670
  C      -8.977029      3.802364      6.411104
  N      -8.253882      3.915322      5.300677
  C      -8.865423      3.705867      4.097829
  N     -10.126960      3.414071      3.893277
  C     -10.909858      3.306976      5.009897
  C     -12.284561      3.007474      4.855283
  C     -13.095860      2.895933      5.965100
  C     -12.567134      3.076465      7.264664
  C     -11.229913      3.366367      7.443967
  C     -10.370378      3.488946      6.322884
  H      -3.585278      1.373647      2.575845
  H      -5.003999      2.161343      3.294714
  H      -4.530179      0.260713      5.214022
  H      -3.864482     -0.599334      3.825037
  H      -6.141286     -1.296023      3.944626
  H      -6.722467      0.317181      4.392673
  H      -8.516972      2.104631      0.833311
  H      -6.176897     -0.412738     -2.220923
  H      -4.482214     -2.240600     -2.046261
  H      -3.720767     -3.033851      0.186359
  H      -4.606563     -2.004067      2.250926
  H      -4.645881      6.689068      5.591030
  H      -3.247524      7.433991      6.391173
  H      -2.016552      7.455517      4.206647
  H      -3.528487      8.375316      4.175215
  H      -3.068773      6.921984      2.112864
  H      -3.227400      5.500778      3.122193
  H      -7.764199      7.947267      3.935306
  H      -8.735317      5.183210      0.396720
  H      -7.376651      3.689290     -1.082473
  H      -4.923512      3.499400     -0.751723
  H      -3.789542      4.802345      1.018033
  H      -6.207129      2.213169      8.459087
  H      -6.554495      2.319311      6.728669
  H      -6.527727      4.593586      8.778546
  H      -6.498411      4.912900      7.043552
  H      -8.653578      3.220737      8.435223
  H      -8.798505      4.944946      8.181163
  H      -8.216575      3.787621      3.222597
  H     -12.669102      2.873506      3.843654
  H     -14.155878      2.667131      5.844359
  H     -13.224839      2.986482      8.130259
  H     -10.838178      3.507188      8.451232
  N      -5.508710      4.123447      4.964569
  H      -6.582109      4.167753      4.968830
97
Coordinates from ORCA-job orca E -6203.630672427800
  N      -3.255225      2.348360      4.424310
  Mo     -3.954224      3.760344      5.604005
  N      -4.645838      2.987314      7.276951
  C      -3.728748      2.626415      8.356733
  C      -2.409110      2.151975      7.760903
  N      -1.984176      3.106366      6.712996
  C      -1.142995      2.496188      5.654748
  C      -2.006356      1.653539      4.733495
  C      -1.367948      4.333345      7.269116
  C      -1.593660      5.473249      6.289370
  N      -2.995482      5.456558      5.866230
  H      -1.453337      1.438090      3.801310
  H      -2.225584      0.674144      5.197655
  H      -0.692952      3.319203      5.082774
  H      -0.322978      1.902141      6.093225
  H      -1.362735      6.434043      6.778294
  H      -0.912918      5.390041      5.423282
  H      -1.880648      4.563853      8.212461
  H      -0.297098      4.175236      7.484138
  H      -4.159662      1.814923      8.965445
  H      -3.565481      3.482708      9.038455
  H      -2.566543      1.177318      7.279257
  H      -1.629632      2.034740      8.533451
  C      -4.120526      1.584429      3.511537
  C      -4.575030      0.235773      4.113529
  C      -6.031811     -0.148792      3.775451
  C      -6.472343      0.140340      2.364894
  N      -7.378141      1.101889      2.218965
  C      -7.790379      1.389345      0.954681
  N      -7.366124      0.851446     -0.170414
  C      -6.431133     -0.138586     -0.048733
  C      -5.934827     -0.766847     -1.217128
  C      -5.015486     -1.790089     -1.113740
  C      -4.563742     -2.229721      0.153281
  C      -5.024618     -1.628774      1.307099
  C      -5.956081     -0.562720      1.233280
  C      -3.553612      6.782240      5.571387
  C      -3.086405      7.371083      4.233830
  C      -3.518998      6.548957      3.023978
  C      -5.001648      6.550799      2.746187
  N      -5.776943      7.340744      3.476487
  C      -7.111272      7.336599      3.206913
  N      -7.743318      6.644037      2.283236
  C      -6.964505      5.829539      1.506404
  C      -7.574444      5.065387      0.481966
  C      -6.809221      4.228613     -0.303757
  C      -5.414956      4.117643     -0.093145
  C      -4.794267      4.857551      0.893220
  C      -5.552794      5.731858      1.710994
  C      -6.080391      2.820829      7.549469
  C      -6.827204      4.138846      7.812849
  C      -8.345526      3.976720      7.768048
  C      -8.979757      3.769967      6.412292
  N      -8.257231      3.924637      5.306370
  C      -8.864385      3.737379      4.097477
  N     -10.120424      3.428862      3.883624
  C     -10.902149      3.277530      4.996072
  C     -12.270916      2.956687      4.831834
  C     -13.080879      2.800822      5.937240
  C     -12.556753      2.956914      7.241933
  C     -11.225469      3.267170      7.430565
  C     -10.367374      3.435106      6.314230
  H      -3.573677      1.403415      2.568182
  H      -4.992122      2.205423      3.274982
  H      -4.506266      0.306278      5.210728
  H      -3.884676     -0.562489      3.808260
  H      -6.173756     -1.219128      3.995096
  H      -6.714704      0.411120      4.428712
  H      -8.557773      2.165039      0.877142
  H      -6.310507     -0.425932     -2.182760
  H      -4.639500     -2.276773     -2.015190
  H      -3.851527     -3.053991      0.213926
  H      -4.681911     -1.983448      2.279624
  H      -4.646442      6.715590      5.567825
  H      -3.262066      7.465396      6.389051
  H      -1.989648      7.469047      4.229044
  H      -3.501666      8.386517      4.160239
  H      -3.001516      6.912739      2.120172
  H      -3.184279      5.502326      3.140233
  H      -7.719775      7.992582      3.837672
  H      -8.652205      5.160786      0.342161
  H      -7.279652      3.630376     -1.084874
  H      -4.830800      3.442609     -0.720554
  H      -3.716603      4.776060      1.039336
  H      -6.202373      2.156986      8.422018
  H      -6.543082      2.307021      6.693538
  H      -6.542643      4.527193      8.802532
  H      -6.512702      4.889757      7.075272
  H      -8.653962      3.144748      8.423004
  H      -8.815373      4.872981      8.208945
  H      -8.216565      3.855165      3.225567
  H     -12.652017      2.841835      3.816483
  H     -14.136264      2.555494      5.809059
  H     -13.213141      2.831134      8.104042
  H     -10.837313      3.387600      8.441899
  N      -5.511132      4.150829      4.976736
  H      -6.583587      4.195747      4.985604
97
Coordinates from ORCA-job orca E -6203.630976548236
  N      -3.237741      2.410251      4.405483
  Mo     -3.943569      3.797598      5.611496
  N      -4.635246      2.979697      7.262235
  C      -3.722771      2.608981      8.343211
  C      -2.394383      2.159744      7.747251
  N      -1.977244      3.136051      6.716450
  C      -1.131461      2.552256      5.646506
  C      -1.986690      1.717415      4.710907
  C      -1.369616      4.356908      7.294894
  C      -1.593100      5.512191      6.333108
  N      -2.989395      5.493633      5.891735
  H      -1.427385      1.517327      3.778387
  H      -2.203246      0.730653      5.161444
  H      -0.690749      3.390155      5.089038
  H      -0.304985      1.959110      6.073450
  H      -1.377250      6.465069      6.844240
  H      -0.900033      5.454146      5.474376
  H      -1.889892      4.570429      8.238382
  H      -0.299495      4.200688      7.515525
  H      -4.149991      1.781668      8.933048
  H      -3.574000      3.453647      9.042531
  H      -2.538090      1.191028      7.249394
  H      -1.616466      2.039215      8.520807
  C      -4.104174      1.649822      3.492262
  C      -4.580097      0.314751      4.109493
  C      -6.055389     -0.028682      3.818999
  C      -6.527997      0.221345      2.411340
  N      -7.411932      1.201000      2.255806
  C      -7.856804      1.452185      0.995077
  N      -7.482493      0.860247     -0.120587
  C      -6.570848     -0.150064      0.010643
  C      -6.129265     -0.835259     -1.147985
  C      -5.236539     -1.880336     -1.034173
  C      -4.758996     -2.285980      0.234536
  C      -5.165813     -1.629112      1.378332
  C      -6.067202     -0.538874      1.293042
  C      -3.535057      6.820325      5.577111
  C      -3.039753      7.395167      4.244184
  C      -3.458113      6.566345      3.033920
  C      -4.937162      6.574906      2.737336
  N      -5.713778      7.378917      3.450499
  C      -7.045528      7.379672      3.170075
  N      -7.674416      6.676885      2.252657
  C      -6.894166      5.848567      1.492168
  C      -7.501034      5.073495      0.474926
  C      -6.734567      4.222805     -0.295565
  C      -5.341692      4.109637     -0.076239
  C      -4.723602      4.860221      0.903803
  C      -5.483983      5.747561      1.706688
  C      -6.070084      2.788323      7.515542
  C      -6.836034      4.087256      7.815253
  C      -8.350792      3.900689      7.753802
  C      -8.968504      3.721379      6.386790
  N      -8.241409      3.936565      5.293849
  C      -8.832366      3.774380      4.073015
  N     -10.076051      3.433754      3.836646
  C     -10.861611      3.217130      4.935997
  C     -12.216883      2.855413      4.747618
  C     -13.030462      2.634702      5.839242
  C     -12.523786      2.765305      7.153827
  C     -11.205826      3.114379      7.365930
  C     -10.344052      3.347761      6.264228
  H      -3.552744      1.452276      2.554949
  H      -4.965500      2.280166      3.244051
  H      -4.478985      0.385009      5.204341
  H      -3.920558     -0.503036      3.788992
  H      -6.228422     -1.084712      4.081898
  H      -6.701325      0.577360      4.469199
  H      -8.604179      2.246694      0.910656
  H      -6.525879     -0.519349     -2.113593
  H      -4.901944     -2.410643     -1.927507
  H      -4.069525     -3.129029      0.305202
  H      -4.803240     -1.959895      2.352068
  H      -4.627197      6.757707      5.552132
  H      -3.255337      7.508424      6.394838
  H      -1.943607      7.490313      4.257369
  H      -3.451350      8.410450      4.156146
  H      -2.927147      6.921970      2.134886
  H      -3.130289      5.519154      3.160752
  H      -7.654574      8.049984      3.785166
  H      -8.577483      5.170933      0.326722
  H      -7.203241      3.614950     -1.070133
  H      -4.755783      3.424874     -0.692473
  H      -3.646783      4.777726      1.056420
  H      -6.192201      2.092524      8.362628
  H      -6.517285      2.299385      6.637392
  H      -6.564257      4.447844      8.818671
  H      -6.526542      4.864218      7.102760
  H      -8.648155      3.044407      8.381482
  H      -8.840487      4.774535      8.217035
  H      -8.181857      3.946026      3.212061
  H     -12.584844      2.761449      3.725064
  H     -14.075301      2.357563      5.692331
  H     -13.182690      2.587833      8.004787
  H     -10.831154      3.213401      8.384796
  N      -5.501560      4.197789      4.992593
  H      -6.573148      4.245587      5.007051
97
Coordinates from ORCA-job orca E -6203.631271069808
  N      -3.213661      2.469526      4.384602
  Mo     -3.932177      3.828217      5.615824
  N      -4.622158      2.963091      7.242436
  C      -3.714502      2.582837      8.324400
  C      -2.375868      2.163818      7.729996
  N      -1.968563      3.163836      6.717932
  C      -1.115659      2.608762      5.637686
  C      -1.960168      1.780700      4.686687
  C      -1.372842      4.379537      7.318758
  C      -1.598259      5.550190      6.376251
  N      -2.988647      5.526588      5.916444
  H      -1.393341      1.598822      3.754823
  H      -2.172046      0.785719      5.121734
  H      -0.685282      3.461872      5.095270
  H      -0.282184      2.018129      6.054330
  H      -1.401051      6.494526      6.910674
  H      -0.893379      5.521386      5.525483
  H      -1.899780      4.574827      8.262737
  H      -0.303051      4.227752      7.543976
  H      -4.136173      1.737973      8.893017
  H      -3.583656      3.414413      9.042634
  H      -2.502336      1.201532      7.215288
  H      -1.599922      2.041952      8.505108
  C      -4.078146      1.714983      3.468029
  C      -4.580284      0.397008      4.101790
  C      -6.073367      0.105710      3.860218
  C      -6.577291      0.311596      2.456996
  N      -7.427598      1.317439      2.284697
  C      -7.906615      1.528973      1.029714
  N      -7.593697      0.872322     -0.068900
  C      -6.717343     -0.166415      0.079454
  C      -6.343768     -0.921087     -1.060079
  C      -5.488003     -1.994506     -0.927575
  C      -4.981809     -2.359912      0.342218
  C      -5.322368     -1.636024      1.467122
  C      -6.184312     -0.516036      1.361516
  C      -3.528947      6.853714      5.593600
  C      -3.009684      7.426512      4.269090
  C      -3.407451      6.596581      3.051862
  C      -4.882109      6.601613      2.730436
  N      -5.670767      7.408887      3.426671
  C      -6.998737      7.402995      3.130234
  N      -7.613598      6.690646      2.210989
  C      -6.820259      5.862455      1.464004
  C      -7.411727      5.079392      0.444525
  C      -6.633261      4.227110     -0.312385
  C      -5.242314      4.122046     -0.077096
  C      -4.638658      4.880933      0.905732
  C      -5.412259      5.768481      1.695878
  C      -6.056600      2.749206      7.477714
  C      -6.839527      4.028552      7.814342
  C      -8.350565      3.817467      7.737981
  C      -8.956005      3.674633      6.360979
  N      -8.232758      3.966537      5.283239
  C      -8.813903      3.843690      4.052766
  N     -10.043657      3.470301      3.794144
  C     -10.824022      3.171440      4.877784
  C     -12.163707      2.767514      4.665320
  C     -12.972835      2.466666      5.741040
  C     -12.477389      2.557754      7.063167
  C     -11.174422      2.946117      7.298553
  C     -10.317023      3.259821      6.213617
  H      -3.522994      1.501441      2.536599
  H      -4.927444      2.356645      3.207131
  H      -4.448987      0.468079      5.193526
  H      -3.956595     -0.444186      3.769431
  H      -6.284319     -0.929235      4.175301
  H      -6.674910      0.768261      4.499027
  H      -8.622765      2.350140      0.933436
  H      -6.762101     -0.633732     -2.025423
  H      -5.205038     -2.577621     -1.805687
  H      -4.322374     -3.225245      0.429440
  H      -4.937128     -1.937418      2.441816
  H      -4.619843      6.789503      5.547877
  H      -3.263987      7.542221      6.415855
  H      -1.914465      7.524410      4.300944
  H      -3.422200      8.440814      4.173261
  H      -2.862943      6.953813      2.161520
  H      -3.079334      5.550012      3.182567
  H      -7.617421      8.075846      3.732786
  H      -8.486931      5.169917      0.283946
  H      -7.091109      3.612378     -1.088134
  H      -4.645943      3.437119     -0.683136
  H      -3.563307      4.804551      1.071345
  H      -6.177385      2.022491      8.298852
  H      -6.491056      2.286384      6.579125
  H      -6.578468      4.360242      8.830337
  H      -6.536658      4.831144      7.127715
  H      -8.633260      2.933856      8.333467
  H      -8.860388      4.664104      8.229106
  H      -8.168295      4.082162      3.204620
  H     -12.523723      2.706527      3.637463
  H     -14.005642      2.156828      5.575491
  H     -13.132813      2.317850      7.901408
  H     -10.808673      3.014034      8.323232
  N      -5.492104      4.230399      5.002115
  H      -6.563538      4.279479      5.022884
97
Coordinates from ORCA-job orca E -6203.631539389110
  N      -3.204492      2.498275      4.377813
  Mo     -3.936005      3.840464      5.620126
  N      -4.622387      2.950880      7.235699
  C      -3.716170      2.567340      8.317374
  C      -2.371481      2.167976      7.723963
  N      -1.972428      3.181839      6.722475
  C      -1.112193      2.645852      5.638096
  C      -1.946068      1.818466      4.677485
  C      -1.388538      4.396604      7.335756
  C      -1.617702      5.574099      6.402888
  N      -3.003505      5.543310      5.929564
  H      -1.373701      1.650682      3.746741
  H      -2.150358      0.817664      5.102520
  H      -0.690365      3.508563      5.104220
  H      -0.273018      2.060164      6.050406
  H      -1.435162      6.514394      6.949805
  H      -0.904948      5.563201      5.558358
  H      -1.920399      4.581098      8.279194
  H      -0.318804      4.250642      7.564655
  H      -4.132678      1.712152      8.874280
  H      -3.596842      3.391707      9.045830
  H      -2.485519      1.208976      7.200456
  H      -1.596423      2.048197      8.500124
  C      -4.062259      1.743836      3.455075
  C      -4.557600      0.418161      4.079161
  C      -6.058758      0.145562      3.873669
  C      -6.592163      0.345032      2.480731
  N      -7.437203      1.357274      2.319576
  C      -7.946296      1.560386      1.075118
  N      -7.668801      0.888268     -0.023859
  C      -6.796935     -0.155667      0.112675
  C      -6.459412     -0.925409     -1.028032
  C      -5.607972     -2.003745     -0.906710
  C      -5.070724     -2.359246      0.353154
  C      -5.376093     -1.621048      1.478778
  C      -6.233017     -0.495959      1.384022
  C      -3.541928      6.868774      5.594915
  C      -3.002123      7.438317      4.276870
  C      -3.377176      6.602132      3.056395
  C      -4.846595      6.602549      2.709896
  N      -5.646394      7.420060      3.381172
  C      -6.969477      7.410185      3.063704
  N      -7.570067      6.683096      2.146385
  C      -6.764778      5.844652      1.423911
  C      -7.340517      5.046165      0.407586
  C      -6.550909      4.183519     -0.325059
  C      -5.163163      4.085011     -0.069179
  C      -4.574500      4.858664      0.911390
  C      -5.360201      5.755615      1.678111
  C      -6.055885      2.726827      7.467841
  C      -6.844317      3.996702      7.825444
  C      -8.354179      3.777141      7.745802
  C      -8.958930      3.656802      6.365962
  N      -8.241194      3.985202      5.295070
  C      -8.824070      3.889271      4.063018
  N     -10.050112      3.508950      3.796957
  C     -10.823572      3.169473      4.873172
  C     -12.158151      2.753124      4.652289
  C     -12.960976      2.412409      5.720829
  C     -12.464210      2.475299      7.043950
  C     -11.165968      2.874675      7.287356
  C     -10.314716      3.228206      6.209866
  H      -3.505460      1.541793      2.522414
  H      -4.915475      2.382251      3.197318
  H      -4.398758      0.469706      5.168264
  H      -3.950041     -0.423046      3.717604
  H      -6.277491     -0.883416      4.203529
  H      -6.635844      0.823254      4.519490
  H      -8.658739      2.385608      0.989278
  H      -6.901205     -0.644953     -1.984998
  H      -5.352538     -2.598065     -1.785582
  H      -4.415022     -3.227930      0.432316
  H      -4.966282     -1.914939      2.445720
  H      -4.632012      6.801666      5.531158
  H      -3.291503      7.559900      6.419384
  H      -1.907649      7.539807      4.326451
  H      -3.416071      8.451274      4.169836
  H      -2.818672      6.957174      2.173621
  H      -3.048458      5.556813      3.196543
  H      -7.597387      8.091703      3.646576
  H      -8.413525      5.132398      0.230528
  H      -6.998193      3.555831     -1.096588
  H      -4.557105      3.393423     -0.657110
  H      -3.501704      4.786333      1.093841
  H      -6.173119      1.985497      8.276699
  H      -6.488746      2.277312      6.561980
  H      -6.584694      4.313733      8.846591
  H      -6.545457      4.810915      7.151231
  H      -8.629723      2.880285      8.324761
  H      -8.870338      4.610380      8.253115
  H      -8.183908      4.159113      3.220425
  H     -12.519633      2.715260      3.623968
  H     -13.989953      2.093114      5.548754
  H     -13.114947      2.205153      7.876656
  H     -10.799586      2.921272      8.312911
  N      -5.497098      4.237361      5.005228
  H      -6.568769      4.285542      5.027964
97
Coordinates from ORCA-job orca E -6203.631854962647
  N      -3.198782      2.516570      4.380098
  Mo     -3.942837      3.849328      5.624491
  N      -4.625299      2.950438      7.238421
  C      -3.718493      2.566708      8.318665
  C      -2.370988      2.178435      7.725583
  N      -1.977331      3.198768      6.728803
  C      -1.110450      2.672936      5.644741
  C      -1.936189      1.844850      4.677640
  C      -1.402375      4.413902      7.347812
  C      -1.636385      5.593738      6.419461
  N      -3.019098      5.556173      5.937401
  H      -1.360071      1.687882      3.748046
  H      -2.133489      0.839796      5.095099
  H      -0.692738      3.539823      5.114562
  H      -0.268724      2.091080      6.057493
  H      -1.464388      6.532420      6.972906
  H      -0.919887      5.593841      5.578428
  H      -1.934956      4.593057      8.291765
  H      -0.332210      4.272541      7.577084
  H      -4.130842      1.705567      8.869587
  H      -3.606124      3.387468      9.052427
  H      -2.476632      1.220202      7.199252
  H      -1.596336      2.063033      8.502709
  C      -4.044648      1.763921      3.443819
  C      -4.532119      0.423637      4.044851
  C      -6.041269      0.167675      3.874862
  C      -6.602751      0.373620      2.493797
  N      -7.438382      1.397261      2.349536
  C      -7.974484      1.602029      1.116389
  N      -7.734064      0.921412      0.013821
  C      -6.869874     -0.130758      0.132361
  C      -6.568618     -0.908543     -1.012798
  C      -5.724088     -1.994286     -0.908477
  C      -5.157706     -2.349820      0.338715
  C      -5.428312     -1.604932      1.468476
  C      -6.277702     -0.472175      1.390398
  C      -3.561880      6.879145      5.597932
  C      -3.009749      7.454255      4.286581
  C      -3.357416      6.614516      3.060774
  C      -4.820250      6.597828      2.689374
  N      -5.640015      7.416114      3.335068
  C      -6.956981      7.389311      2.993460
  N      -7.533571      6.644737      2.073785
  C      -6.706663      5.804718      1.377627
  C      -7.255806      4.986748      0.361808
  C      -6.445595      4.121170     -0.343209
  C      -5.061804      4.041272     -0.061479
  C      -4.499114      4.833849      0.919316
  C      -5.306571      5.732623      1.659562
  C      -6.056823      2.718240      7.476935
  C      -6.850379      3.981836      7.842536
  C      -8.359266      3.754047      7.762065
  C      -8.963532      3.645866      6.380448
  N      -8.251565      4.001823      5.314688
  C      -8.838281      3.929531      4.083187
  N     -10.062655      3.546729      3.812894
  C     -10.827607      3.171107      4.882447
  C     -12.157879      2.744060      4.655713
  C     -12.953007      2.367477      5.717993
  C     -12.452625      2.404887      7.040444
  C     -11.158256      2.813890      7.289339
  C     -10.314363      3.203145      6.218248
  H      -3.481724      1.581563      2.511283
  H      -4.902260      2.397084      3.186118
  H      -4.343959      0.444926      5.130010
  H      -3.943254     -0.412467      3.642829
  H      -6.264786     -0.858514      4.210555
  H      -6.594412      0.854372      4.531763
  H      -8.680240      2.434093      1.045760
  H      -7.031404     -0.627755     -1.959823
  H      -5.497330     -2.594626     -1.790857
  H      -4.507039     -3.222886      0.404517
  H      -4.995777     -1.897358      2.425684
  H      -4.651694      6.805577      5.521593
  H      -3.325280      7.570349      6.426095
  H      -1.916119      7.563256      4.351311
  H      -3.428421      8.465041      4.172501
  H      -2.788696      6.975878      2.186790
  H      -3.019343      5.572709      3.206501
  H      -7.602475      8.070115      3.557629
  H      -8.326521      5.059850      0.165535
  H      -6.875173      3.477924     -1.111880
  H      -4.438406      3.348452     -0.628126
  H      -3.429680      4.773612      1.123343
  H      -6.166057      1.973479      8.284092
  H      -6.493702      2.268755      6.573179
  H      -6.591248      4.296715      8.864761
  H      -6.556974      4.800532      7.172113
  H      -8.628853      2.850088      8.332950
  H      -8.881436      4.579278      8.276665
  H      -8.204783      4.226932      3.245163
  H     -12.522554      2.727517      3.628156
  H     -13.978681      2.039527      5.541320
  H     -13.097868      2.108546      7.868543
  H     -10.789711      2.842420      8.314587
  N      -5.503144      4.237432      5.000510
  H      -6.576342      4.285391      5.017783
97
Coordinates from ORCA-job orca E -6203.632119407016
  N      -3.198656      2.552397      4.369361
  Mo     -3.949115      3.870288      5.625902
  N      -4.625700      2.952808      7.232817
  C      -3.715766      2.564003      8.308942
  C      -2.366401      2.188757      7.711486
  N      -1.979491      3.220387      6.723985
  C      -1.109637      2.710312      5.634965
  C      -1.930943      1.886279      4.660181
  C      -1.412543      4.432451      7.355662
  C      -1.650570      5.619488      6.437972
  N      -3.030610      5.578287      5.948751
  H      -1.354552      1.740675      3.728733
  H      -2.122011      0.876306      5.068801
  H      -0.697534      3.584498      5.112401
  H      -0.264139      2.130142      6.042330
  H      -1.486938      6.554038      7.000956
  H      -0.930704      5.631555      5.599858
  H      -1.947201      4.599667      8.300640
  H      -0.341881      4.294473      7.585134
  H      -4.122774      1.695023      8.851473
  H      -3.607776      3.378161      9.050734
  H      -2.465613      1.234335      7.177014
  H      -1.590797      2.072112      8.487652
  C      -4.040938      1.795608      3.431093
  C      -4.528254      0.449814      4.022868
  C      -6.045218      0.216861      3.891811
  C      -6.631294      0.420962      2.519840
  N      -7.454667      1.455655      2.381449
  C      -8.010380      1.656219      1.155678
  N      -7.801335      0.961749      0.055805
  C      -6.950154     -0.101519      0.168112
  C      -6.681948     -0.894186     -0.974877
  C      -5.853965     -1.992801     -0.875552
  C      -5.272223     -2.347473      0.364785
  C      -5.510136     -1.587724      1.491963
  C      -6.340102     -0.440364      1.418148
  C      -3.571064      6.899694      5.597794
  C      -2.998182      7.474848      4.295432
  C      -3.315583      6.627157      3.067774
  C      -4.771263      6.597243      2.673032
  N      -5.605658      7.417780      3.296334
  C      -6.916393      7.381063      2.931815
  N      -7.473710      6.623033      2.011087
  C      -6.631617      5.776944      1.340838
  C      -7.160245      4.940999      0.328624
  C      -6.334779      4.068443     -0.349519
  C      -4.955051      4.000884     -0.045544
  C      -4.412239      4.811525      0.931845
  C      -5.236040      5.715811      1.646822
  C      -6.054691      2.702441      7.470113
  C      -6.862533      3.951632      7.851795
  C      -8.368507      3.709334      7.766144
  C      -8.970958      3.614877      6.382869
  N      -8.265436      4.000687      5.323062
  C      -8.855439      3.949338      4.092238
  N     -10.076126      3.558420      3.816815
  C     -10.831810      3.145294      4.878985
  C     -12.155958      2.703354      4.645469
  C     -12.942084      2.289263      5.700432
  C     -12.438586      2.302943      7.022265
  C     -11.150346      2.726604      7.277661
  C     -10.315253      3.154306      6.213990
  H      -3.469969      1.615242      2.503147
  H      -4.898479      2.425920      3.166343
  H      -4.305833      0.446947      5.101491
  H      -3.964881     -0.385850      3.586276
  H      -6.276700     -0.803101      4.240182
  H      -6.572571      0.916814      4.555548
  H      -8.708254      2.495567      1.089279
  H      -7.157188     -0.614577     -1.916080
  H      -5.653325     -2.604945     -1.756303
  H      -4.636136     -3.231433      0.427401
  H      -5.067415     -1.879281      2.444501
  H      -4.659562      6.823362      5.503743
  H      -3.349658      7.592287      6.428913
  H      -1.906758      7.591283      4.380599
  H      -3.420700      8.482180      4.168864
  H      -2.735463      6.990034      2.201926
  H      -2.970680      5.589294      3.224269
  H      -7.574719      8.065613      3.476130
  H      -8.227862      5.006985      0.113261
  H      -6.751147      3.411106     -1.113339
  H      -4.318208      3.304263     -0.592849
  H      -3.345454      4.761215      1.152182
  H      -6.154753      1.946665      8.267729
  H      -6.488352      2.258761      6.561912
  H      -6.608125      4.256894      8.878050
  H      -6.577817      4.782127      7.192764
  H      -8.630299      2.796300      8.325508
  H      -8.899021      4.523660      8.289449
  H      -8.229534      4.278026      3.259863
  H     -12.523050      2.705412      3.618524
  H     -13.962773      1.949276      5.518385
  H     -13.076547      1.976645      7.844744
  H     -10.779398      2.735977      8.302403
  N      -5.510466      4.258101      5.004191
  H      -6.583020      4.304407      5.020668
97
Coordinates from ORCA-job orca E -6203.632373448581
  N      -3.193693      2.562411      4.374360
  Mo     -3.953537      3.874027      5.628736
  N      -4.622495      2.960448      7.241850
  C      -3.705077      2.569246      8.311578
  C      -2.356357      2.199740      7.707364
  N      -1.974651      3.235770      6.722278
  C      -1.099528      2.733375      5.633719
  C      -1.916823      1.907956      4.654476
  C      -1.417802      4.449926      7.359286
  C      -1.665943      5.637999      6.446394
  N      -3.044838      5.586483      5.956882
  H      -1.344267      1.774058      3.718780
  H      -2.094882      0.892930      5.056672
  H      -0.689700      3.610589      5.113546
  H      -0.252036      2.155741      6.041993
  H      -1.509011      6.572851      7.010653
  H      -0.947946      5.655020      5.606893
  H      -1.951192      4.608390      8.306295
  H      -0.345454      4.319376      7.585569
  H      -4.105969      1.696375      8.852177
  H      -3.596094      3.380575      9.056327
  H      -2.452604      1.246282      7.170675
  H      -1.578720      2.084613      8.482168
  C      -4.025103      1.808115      3.421823
  C      -4.483415      0.432849      3.971777
  C      -6.003596      0.191906      3.882547
  C      -6.620295      0.407491      2.525506
  N      -7.434699      1.452124      2.409919
  C      -8.012665      1.663744      1.196083
  N      -7.836338      0.972887      0.088933
  C      -6.995983     -0.101492      0.177967
  C      -6.763231     -0.892576     -0.973183
  C      -5.949896     -2.003732     -0.895561
  C      -5.348497     -2.374230      0.331024
  C      -5.551669     -1.615741      1.465644
  C      -6.363788     -0.454069      1.413170
  C      -3.602520      6.902765      5.616274
  C      -3.029610      7.502377      4.325623
  C      -3.317565      6.661865      3.086502
  C      -4.766783      6.605781      2.674301
  N      -5.624626      7.416402      3.278184
  C      -6.928109      7.355824      2.889370
  N      -7.456241      6.582520      1.963022
  C      -6.589193      5.742136      1.317260
  C      -7.086112      4.882621      0.307783
  C      -6.235698      4.011571     -0.340400
  C      -4.860664      3.972130     -0.012372
  C      -4.348782      4.806812      0.961457
  C      -5.199402      5.706120      1.649921
  C      -6.049553      2.702250      7.484191
  C      -6.868452      3.948113      7.853135
  C      -8.372867      3.700410      7.759740
  C      -8.977449      3.611973      6.376472
  N      -8.280126      4.008756      5.315017
  C      -8.884867      3.981469      4.091023
  N     -10.110387      3.602000      3.821954
  C     -10.854785      3.169855      4.883635
  C     -12.182884      2.736879      4.656034
  C     -12.959269      2.305626      5.711200
  C     -12.441550      2.292737      7.027439
  C     -11.149910      2.708804      7.277024
  C     -10.324073      3.154374      6.212969
  H      -3.446918      1.661968      2.491805
  H      -4.894493      2.426082      3.166400
  H      -4.219624      0.380377      5.039261
  H      -3.934690     -0.376743      3.472741
  H      -6.217908     -0.833345      4.224498
  H      -6.517261      0.882063      4.566704
  H      -8.703253      2.510568      1.146903
  H      -7.253956     -0.602452     -1.903507
  H      -5.777493     -2.614826     -1.783211
  H      -4.725862     -3.268579      0.376823
  H      -5.096958     -1.917443      2.409130
  H      -4.689797      6.812041      5.517377
  H      -3.395743      7.589010      6.456167
  H      -1.939945      7.632263      4.422258
  H      -3.463617      8.505357      4.205746
  H      -2.735486      7.046004      2.230901
  H      -2.952894      5.629847      3.237495
  H      -7.607714      8.031901      3.416659
  H      -8.150274      4.930757      0.072554
  H      -6.632602      3.335861     -1.098909
  H      -4.202038      3.278759     -0.538262
  H      -3.284782      4.776973      1.200202
  H      -6.142492      1.954099      8.289218
  H      -6.483226      2.244976      6.581696
  H      -6.622960      4.262325      8.878805
  H      -6.587170      4.779152      7.193054
  H      -8.635629      2.787260      8.317695
  H      -8.906171      4.514422      8.280962
  H      -8.268143      4.327764      3.257766
  H     -12.560573      2.759661      3.633240
  H     -13.982797      1.972041      5.533658
  H     -13.071602      1.952602      7.850568
  H     -10.768105      2.697342      8.297679
  N      -5.517043      4.246744      5.003344
  H      -6.587146      4.285874      5.016218
97
Coordinates from ORCA-job orca E -6203.632787560976
  N      -3.187233      2.594904      4.364087
  Mo     -3.957005      3.890620      5.628480
  N      -4.620012      2.960656      7.234547
  C      -3.699369      2.563436      8.299727
  C      -2.348300      2.208957      7.692071
  N      -1.973393      3.257169      6.717108
  C      -1.094101      2.771426      5.625199
  C      -1.904445      1.949243      4.637549
  C      -1.425793      4.469544      7.365664
  C      -1.680674      5.664023      6.462991
  N      -3.057166      5.605642      5.968062
  H      -1.331357      1.830790      3.700039
  H      -2.072595      0.928315      5.028504
  H      -0.690141      3.656236      5.113780
  H      -0.243151      2.196312      6.028879
  H      -1.533532      6.595170      7.036019
  H      -0.960245      5.694464      5.625751
  H      -1.960899      4.615400      8.313707
  H      -0.352679      4.344761      7.591889
  H      -4.094404      1.682166      8.830905
  H      -3.595315      3.367267      9.053120
  H      -2.437935      1.259981      7.146367
  H      -1.570188      2.091787      8.466104
  C      -4.005706      1.843177      3.399688
  C      -4.468195      0.465920      3.942349
  C      -5.993200      0.248845      3.899073
  C      -6.642495      0.461321      2.556916
  N      -7.432254      1.525013      2.447076
  C      -8.038118      1.733083      1.245973
  N      -7.909387      1.021990      0.145314
  C      -7.096081     -0.073594      0.228950
  C      -6.916236     -0.888568     -0.915217
  C      -6.132436     -2.020971     -0.841427
  C      -5.508449     -2.389017      0.374409
  C      -5.659183     -1.607159      1.501426
  C      -6.440326     -0.424099      1.452234
  C      -3.619813      6.919891      5.627263
  C      -3.034060      7.528998      4.347082
  C      -3.289950      6.685052      3.103029
  C      -4.731352      6.605803      2.668076
  N      -5.609410      7.410639      3.250241
  C      -6.905313      7.329280      2.840631
  N      -7.407739      6.540372      1.913369
  C      -6.519474      5.705179      1.290371
  C      -6.988794      4.828639      0.282759
  C      -6.117197      3.960748     -0.341312
  C      -4.747179      3.943061      0.008700
  C      -4.261929      4.795552      0.980809
  C      -5.135071      5.690892      1.645450
  C      -6.044628      2.688552      7.473437
  C      -6.875202      3.922170      7.856518
  C      -8.376508      3.659779      7.755868
  C      -8.975810      3.588844      6.369768
  N      -8.282288      4.021585      5.320181
  C      -8.883626      4.015874      4.094365
  N     -10.101142      3.620347      3.812083
  C     -10.839257      3.145366      4.860226
  C     -12.156580      2.688749      4.616690
  C     -12.926921      2.214682      5.657845
  C     -12.413729      2.181397      6.975599
  C     -11.132662      2.619925      7.240614
  C     -10.312759      3.108917      6.191081
  H      -3.415330      1.700289      2.476585
  H      -4.872147      2.460489      3.134816
  H      -4.170507      0.389337      4.999626
  H      -3.949308     -0.343062      3.411327
  H      -6.213369     -0.769720      4.256750
  H      -6.476467      0.953366      4.590931
  H      -8.705915      2.597858      1.200585
  H      -7.423692     -0.599411     -1.836683
  H      -6.001107     -2.650161     -1.723417
  H      -4.909875     -3.299737      0.418079
  H      -5.187464     -1.906364      2.437432
  H      -4.704624      6.821168      5.514525
  H      -3.428841      7.604058      6.473042
  H      -1.948206      7.672977      4.461616
  H      -3.478495      8.526403      4.221318
  H      -2.701111      7.079135      2.256627
  H      -2.911067      5.659399      3.259344
  H      -7.602607      8.001737      3.349816
  H      -8.049393      4.861305      0.029782
  H      -6.495554      3.272210     -1.097666
  H      -4.070960      3.252752     -0.498547
  H      -3.201748      4.782208      1.236764
  H      -6.131213      1.930355      8.269564
  H      -6.474675      2.237677      6.565796
  H      -6.635405      4.225439      8.886693
  H      -6.601465      4.765291      7.208144
  H      -8.631066      2.735820      8.299101
  H      -8.920133      4.460502      8.287050
  H      -8.272241      4.397444      3.273186
  H     -12.530708      2.727907      3.593010
  H     -13.941972      1.862597      5.467933
  H     -13.038579      1.806717      7.787571
  H     -10.754275      2.591026      8.262234
  N      -5.522727      4.258875      5.005572
  H      -6.592996      4.293945      5.018149
97
Coordinates from ORCA-job orca E -6203.633251299011
  N      -3.191322      2.634556      4.343762
  Mo     -3.970722      3.909805      5.624420
  N      -4.625148      2.957030      7.219160
  C      -3.701088      2.547739      8.276371
  C      -2.348701      2.213195      7.662516
  N      -1.982756      3.280223      6.704706
  C      -1.099824      2.820558      5.606344
  C      -1.899359      2.004036      4.606912
  C      -1.445602      4.488413      7.370282
  C      -1.707890      5.692808      6.482561
  N      -3.081572      5.627747      5.980923
  H      -1.325763      1.911951      3.666656
  H      -2.049902      0.973606      4.979207
  H      -0.705956      3.717999      5.110204
  H      -0.242860      2.248784      6.000355
  H      -1.572350      6.617735      7.068340
  H      -0.983357      5.742461      5.649332
  H      -1.985160      4.616061      8.318466
  H      -0.372127      4.370376      7.598369
  H      -4.090222      1.655412      8.793392
  H      -3.601126      3.339601      9.042690
  H      -2.433721      1.273290      7.100494
  H      -1.569083      2.086924      8.433232
  C      -3.988718      1.893071      3.357884
  C      -4.455667      0.514667      3.891812
  C      -5.982165      0.319794      3.894682
  C      -6.667337      0.522224      2.570348
  N      -7.424427      1.607936      2.455639
  C      -8.059865      1.807198      1.268538
  N      -7.988841      1.062482      0.184599
  C      -7.212631     -0.059466      0.274798
  C      -7.097150     -0.911038     -0.851483
  C      -6.347995     -2.066445     -0.770837
  C      -5.694158     -2.418841      0.433564
  C      -5.781375     -1.601307      1.542106
  C      -6.529572     -0.397884      1.486155
  C      -3.646031      6.943099      5.644993
  C      -3.035615      7.567460      4.383673
  C      -3.244845      6.721421      3.131125
  C      -4.675235      6.610007      2.664979
  N      -5.579485      7.402993      3.223176
  C      -6.866362      7.289615      2.794880
  N      -7.337251      6.477196      1.872726
  C      -6.421906      5.656130      1.271976
  C      -6.857886      4.758189      0.269970
  C      -5.959108      3.900663     -0.330168
  C      -4.593361      3.919139      0.036424
  C      -4.139562      4.794911      1.003235
  C      -5.042318      5.678022      1.644349
  C      -6.047212      2.677527      7.454840
  C      -6.880690      3.902480      7.857732
  C      -8.379715      3.625561      7.760629
  C      -8.978743      3.569814      6.374757
  N      -8.291795      4.040704      5.338151
  C      -8.886465      4.046770      4.108699
  N     -10.091017      3.622699      3.811674
  C     -10.821948      3.107933      4.847478
  C     -12.123533      2.616663      4.586951
  C     -12.886833      2.103765      5.614856
  C     -12.382004      2.065139      6.935795
  C     -11.115697      2.535710      7.217120
  C     -10.303212      3.063224      6.181340
  H      -3.385224      1.758947      2.442511
  H      -4.852688      2.510357      3.088185
  H      -4.126762      0.411370      4.937987
  H      -3.965133     -0.292983      3.330891
  H      -6.205269     -0.691799      4.270679
  H      -6.436196      1.036751      4.593793
  H      -8.694632      2.695390      1.217864
  H      -7.624855     -0.630407     -1.763770
  H      -6.265017     -2.723224     -1.638296
  H      -5.122105     -3.346580      0.483589
  H      -5.284742     -1.888639      2.469717
  H      -4.726432      6.837076      5.507952
  H      -3.478136      7.620572      6.501868
  H      -1.957283      7.733157      4.527905
  H      -3.496791      8.556229      4.250053
  H      -2.647198      7.130578      2.298402
  H      -2.846224      5.705078      3.293692
  H      -7.585645      7.954550      3.284315
  H      -7.915019      4.763549      0.001857
  H      -6.313064      3.193350     -1.080797
  H      -3.895942      3.236534     -0.451879
  H      -3.083518      4.808349      1.274280
  H      -6.130846      1.907123      8.240138
  H      -6.475657      2.240395      6.540534
  H      -6.638289      4.191741      8.891333
  H      -6.615083      4.755442      7.218101
  H      -8.620909      2.689399      8.289132
  H      -8.931258      4.410639      8.307125
  H      -8.281764      4.462296      3.299698
  H     -12.491398      2.661237      3.561166
  H     -13.890148      1.725909      5.412179
  H     -13.000827      1.658995      7.736990
  H     -10.743499      2.500193      8.240939
  N      -5.541512      4.279150      5.014873
  H      -6.613231      4.314075      5.033848
97
Coordinates from ORCA-job orca E -6203.633617180121
  N      -3.180344      2.660372      4.332706
  Mo     -3.972577      3.918761      5.621532
  N      -4.621554      2.949234      7.208354
  C      -3.695212      2.534723      8.261761
  C      -2.339366      2.217619      7.645732
  N      -1.980916      3.297736      6.699693
  C      -1.091115      2.857600      5.598848
  C      -1.880655      2.043066      4.589543
  C      -1.457020      4.504198      7.378617
  C      -1.726054      5.714088      6.500660
  N      -3.095764      5.640637      5.989987
  H      -1.306104      1.968546      3.648316
  H      -2.018047      1.006475      4.949725
  H      -0.704715      3.763583      5.112451
  H      -0.229469      2.290276      5.989226
  H      -1.602819      6.635048      7.095481
  H      -0.997522      5.778198      5.671921
  H      -2.001042      4.618092      8.325921
  H      -0.383391      4.393433      7.609664
  H      -4.077945      1.633582      8.768105
  H      -3.602156      3.318455      9.037291
  H      -2.416038      1.283183      7.073536
  H      -1.559621      2.089403      8.416124
  C      -3.966254      1.920493      3.336822
  C      -4.430043      0.534529      3.856028
  C      -5.957322      0.358146      3.909805
  C      -6.676770      0.558752      2.603641
  N      -7.416515      1.656982      2.496446
  C      -8.081018      1.853207      1.324696
  N      -8.052696      1.095473      0.248057
  C      -7.294654     -0.039474      0.330524
  C      -7.226147     -0.906015     -0.788005
  C      -6.496579     -2.074306     -0.713918
  C      -5.816626     -2.425235      0.476357
  C      -5.858507     -1.593627      1.577008
  C      -6.585455     -0.376804      1.527044
  C      -3.665664      6.953317      5.652693
  C      -3.044407      7.587538      4.401517
  C      -3.225759      6.741660      3.144226
  C      -4.648754      6.611587      2.660248
  N      -5.567460      7.401528      3.198766
  C      -6.847635      7.271672      2.755176
  N      -7.298979      6.444905      1.835660
  C      -6.368389      5.626301      1.255168
  C      -6.783345      4.712843      0.258133
  C      -5.869587      3.856298     -0.320152
  C      -4.508487      3.893490      0.061557
  C      -4.074693      4.785612      1.022832
  C      -4.993720      5.666102      1.643961
  C      -6.042029      2.657337      7.439666
  C      -6.884997      3.872330      7.853003
  C      -8.381811      3.586365      7.748198
  C      -8.978154      3.548584      6.360343
  N      -8.295610      4.046835      5.333499
  C      -8.891987      4.075606      4.105188
  N     -10.092501      3.646227      3.799552
  C     -10.816256      3.098598      4.823309
  C     -12.111852      2.597645      4.551719
  C     -12.869065      2.053341      5.567917
  C     -12.363904      1.992102      6.887844
  C     -11.103303      2.471454      7.179717
  C     -10.296804      3.030819      6.155929
  H      -3.353900      1.796446      2.425976
  H      -4.831137      2.534911      3.063359
  H      -4.064018      0.400256      4.886092
  H      -3.971722     -0.264978      3.257614
  H      -6.179690     -0.648531      4.299042
  H      -6.381034      1.085194      4.617960
  H      -8.700417      2.752275      1.279394
  H      -7.773380     -0.626037     -1.688953
  H      -6.449641     -2.742422     -1.575412
  H      -5.260461     -3.362720      0.521841
  H      -5.341875     -1.879123      2.493974
  H      -4.743505      6.839628      5.502200
  H      -3.513308      7.628198      6.514526
  H      -1.970154      7.765219      4.561550
  H      -3.514702      8.571236      4.263384
  H      -2.623795      7.161624      2.319890
  H      -2.814901      5.730789      3.309688
  H      -7.579289      7.935137      3.227838
  H      -7.836688      4.706416     -0.024405
  H      -6.209831      3.136835     -1.065770
  H      -3.798139      3.213025     -0.410886
  H      -3.021926      4.813187      1.305245
  H      -6.121137      1.878968      8.217360
  H      -6.466884      2.225442      6.520632
  H      -6.647748      4.152544      8.890258
  H      -6.623879      4.734091      7.223241
  H      -8.618164      2.641729      8.263284
  H      -8.939706      4.360638      8.303673
  H      -8.293792      4.519350      3.306237
  H     -12.480129      2.660417      3.527035
  H     -13.867745      1.667975      5.356721
  H     -12.977920      1.561434      7.679905
  H     -10.731028      2.418150      8.202696
  N      -5.544751      4.282621      5.012607
  H      -6.616055      4.315885      5.031552
97
Coordinates from ORCA-job orca E -6203.633747090898
  N      -3.148987      2.662018      4.320116
  Mo     -3.972219      3.889250      5.618616
  N      -4.611973      2.889778      7.188076
  C      -3.687443      2.470746      8.239419
  C      -2.321324      2.193294      7.623574
  N      -1.979520      3.300633      6.703384
  C      -1.069283      2.905129      5.598228
  C      -1.829146      2.085837      4.569131
  C      -1.494092      4.506936      7.410015
  C      -1.775796      5.721559      6.543734
  N      -3.134681      5.626542      6.008657
  H      -1.251579      2.049420      3.627727
  H      -1.928610      1.036364      4.907070
  H      -0.704497      3.831545      5.132807
  H      -0.192641      2.353676      5.982839
  H      -1.680143      6.637643      7.151439
  H      -1.034621      5.811677      5.729580
  H      -2.060766      4.592009      8.346587
  H      -0.423253      4.416146      7.660204
  H      -4.058361      1.554115      8.726221
  H      -3.613434      3.240973      9.031203
  H      -2.380258      1.273303      7.026632
  H      -1.541532      2.057233      8.392944
  C      -3.920278      1.924850      3.311201
  C      -4.365078      0.521132      3.802373
  C      -5.888697      0.345484      3.918548
  C      -6.647757      0.535649      2.635611
  N      -7.400471      1.625973      2.541735
  C      -8.094130      1.810037      1.386337
  N      -8.079950      1.050414      0.310101
  C      -7.303445     -0.072716      0.375702
  C      -7.249975     -0.936452     -0.744334
  C      -6.493950     -2.089260     -0.690596
  C      -5.775671     -2.427458      0.481078
  C      -5.809843     -1.601812      1.586040
  C      -6.563698     -0.401418      1.556562
  C      -3.713771      6.931849      5.662684
  C      -3.084415      7.578448      4.419323
  C      -3.244862      6.746418      3.147756
  C      -4.666089      6.604969      2.656155
  N      -5.588100      7.395425      3.188111
  C      -6.868795      7.254954      2.749215
  N      -7.318718      6.412099      1.841171
  C      -6.383854      5.597887      1.259989
  C      -6.794952      4.678080      0.265362
  C      -5.876033      3.829300     -0.315868
  C      -4.513252      3.886337      0.054338
  C      -4.080684      4.786545      1.009474
  C      -5.006275      5.655624      1.639805
  C      -6.035783      2.594506      7.406929
  C      -6.865587      3.817388      7.830603
  C      -8.368964      3.561379      7.727833
  C      -8.975991      3.557310      6.341142
  N      -8.290150      4.052308      5.313274
  C      -8.898312      4.107846      4.090426
  N     -10.111959      3.710930      3.793145
  C     -10.840072      3.174531      4.817825
  C     -12.153971      2.718351      4.556076
  C     -12.919696      2.194774      5.576864
  C     -12.404621      2.109658      6.890980
  C     -11.124484      2.542225      7.172256
  C     -10.310383      3.079434      6.143389
  H      -3.306238      1.826384      2.400691
  H      -4.795796      2.532752      3.047997
  H      -3.951036      0.345294      4.806127
  H      -3.938627     -0.258313      3.155704
  H      -6.091104     -0.664317      4.311588
  H      -6.287284      1.069968      4.646147
  H      -8.728131      2.699414      1.354647
  H      -7.825265     -0.664479     -1.630734
  H      -6.454784     -2.755633     -1.553876
  H      -5.196060     -3.351314      0.509404
  H      -5.259717     -1.877711      2.484799
  H      -4.788775      6.804710      5.493849
  H      -3.582412      7.605906      6.526993
  H      -2.014136      7.773944      4.592088
  H      -3.574398      8.553693      4.284664
  H      -2.644911      7.188840      2.333261
  H      -2.822566      5.737253      3.301046
  H      -7.600590      7.920484      3.215090
  H      -7.846763      4.664402     -0.021149
  H      -6.208796      3.101516     -1.059026
  H      -3.798793      3.213947     -0.423423
  H      -3.025333      4.827957      1.281510
  H      -6.126439      1.809256      8.176911
  H      -6.456055      2.175728      6.477793
  H      -6.620332      4.082944      8.870390
  H      -6.588184      4.675921      7.204576
  H      -8.620718      2.613037      8.230260
  H      -8.906338      4.336997      8.301397
  H      -8.298352      4.548598      3.287519
  H     -12.531039      2.801023      3.536380
  H     -13.933718      1.846236      5.374340
  H     -13.027477      1.699899      7.687444
  H     -10.746029      2.475503      8.191858
  N      -5.546486      4.248432      5.017336
  H      -6.616084      4.297235      5.044300
97
Coordinates from ORCA-job orca E -6203.634329656639
  N      -3.157979      2.686715      4.316762
  Mo     -3.987099      3.907880      5.617508
  N      -4.622367      2.907773      7.190209
  C      -3.692811      2.486536      8.237273
  C      -2.328704      2.210741      7.618884
  N      -1.989830      3.319852      6.700059
  C      -1.079482      2.926426      5.597302
  C      -1.838257      2.110225      4.565214
  C      -1.506882      4.525690      7.409210
  C      -1.791596      5.742539      6.546453
  N      -3.149121      5.644863      6.008187
  H      -1.259696      2.078929      3.624100
  H      -1.937633      1.059502      4.897740
  H      -0.713909      3.852641      5.133396
  H      -0.204888      2.374694      5.982923
  H      -1.700451      6.657266      7.156786
  H      -1.050196      5.836982      5.732510
  H      -2.070827      4.607195      8.347856
  H      -0.435053      4.436831      7.656926
  H      -4.060590      1.567833      8.722632
  H      -3.617055      3.254580      9.030529
  H      -2.385823      1.290012      7.022791
  H      -1.548429      2.077701      8.388184
  C      -3.909068      1.953407      3.289700
  C      -4.368823      0.549718      3.765516
  C      -5.893752      0.396443      3.903978
  C      -6.665775      0.597335      2.628782
  N      -7.390246      1.706854      2.535357
  C      -8.093353      1.900475      1.385853
  N      -8.115514      1.131463      0.317188
  C      -7.373185     -0.014599      0.384875
  C      -7.359890     -0.892349     -0.726326
  C      -6.644741     -2.070406     -0.667332
  C      -5.926703     -2.420507      0.500647
  C      -5.917919     -1.579829      1.595052
  C      -6.628017     -0.352590      1.559268
  C      -3.730241      6.948408      5.656604
  C      -3.086084      7.598720      4.424135
  C      -3.210945      6.756275      3.156990
  C      -4.619003      6.589652      2.640491
  N      -5.564361      7.368527      3.147983
  C      -6.832758      7.204513      2.682900
  N      -7.249470      6.350235      1.770999
  C      -6.290063      5.545811      1.217787
  C      -6.666497      4.610286      0.225436
  C      -5.723012      3.770358     -0.328661
  C      -4.369347      3.849475      0.070795
  C      -3.972117      4.763715      1.027446
  C      -4.922894      5.625549      1.627617
  C      -6.041741      2.606337      7.420553
  C      -6.880087      3.820278      7.848313
  C      -8.379563      3.545959      7.750413
  C      -8.988749      3.540302      6.366619
  N      -8.316544      4.063693      5.344720
  C      -8.929353      4.126855      4.125390
  N     -10.134035      3.706054      3.823944
  C     -10.845243      3.131386      4.840703
  C     -12.144808      2.639536      4.571943
  C     -12.892317      2.074135      5.583940
  C     -12.372954      1.981924      6.896293
  C     -11.107214      2.450206      7.184569
  C     -10.310668      3.030021      6.164504
  H      -3.270075      1.854446      2.395071
  H      -4.774326      2.562196      3.001597
  H      -3.938094      0.349102      4.758388
  H      -3.968912     -0.223799      3.095768
  H      -6.107748     -0.607130      4.305593
  H      -6.270380      1.131175      4.631197
  H      -8.702412      2.807136      1.353202
  H      -7.935752     -0.612020     -1.609374
  H      -6.639700     -2.747823     -1.522861
  H      -5.381671     -3.364825      0.534354
  H      -5.371023     -1.865050      2.493522
  H      -4.801648      6.816484      5.474339
  H      -3.613662      7.623000      6.523642
  H      -2.021607      7.803788      4.615901
  H      -3.579181      8.569728      4.275212
  H      -2.603110      7.202229      2.350564
  H      -2.775599      5.755975      3.325324
  H      -7.586452      7.859852      3.130271
  H      -7.713065      4.577055     -0.078082
  H      -6.032928      3.033230     -1.071139
  H      -3.634538      3.182933     -0.383876
  H      -2.924182      4.821783      1.323347
  H      -6.119807      1.821365      8.191501
  H      -6.467345      2.182409      6.497420
  H      -6.634006      4.089797      8.886389
  H      -6.617016      4.683612      7.222423
  H      -8.618348      2.594246      8.250997
  H      -8.926411      4.314221      8.324912
  H      -8.342057      4.593685      3.329853
  H     -12.524752      2.727619      3.553511
  H     -13.894491      1.696425      5.375466
  H     -12.980389      1.536723      7.685521
  H     -10.724463      2.374327      8.202100
  N      -5.562128      4.260918      5.011983
  H      -6.632623      4.302488      5.032263
97
Coordinates from ORCA-job orca E -6203.634724960755
  N      -3.152827      2.696070      4.319272
  Mo     -3.995324      3.908114      5.620393
  N      -4.628623      2.903774      7.192121
  C      -3.699491      2.481278      8.238952
  C      -2.332712      2.216330      7.623293
  N      -1.999139      3.330752      6.709266
  C      -1.082007      2.946499      5.609970
  C      -1.830248      2.128695      4.571793
  C      -1.529207      4.538424      7.423867
  C      -1.815940      5.755724      6.562196
  N      -3.167608      5.650166      6.010463
  H      -1.246742      2.107335      3.633642
  H      -1.922650      1.075488      4.897927
  H      -0.720719      3.876162      5.150196
  H      -0.205917      2.399610      5.998074
  H      -1.737493      6.669097      7.176327
  H      -1.067826      5.859124      5.755349
  H      -2.100202      4.613603      8.358782
  H      -0.458556      4.456425      7.678965
  H      -4.063612      1.557838      8.718182
  H      -3.630135      3.245005      9.036811
  H      -2.381970      1.297043      7.024245
  H      -1.553608      2.086340      8.394102
  C      -3.884856      1.969679      3.273673
  C      -4.343592      0.559193      3.724716
  C      -5.866405      0.415254      3.897418
  C      -6.663411      0.622882      2.638510
  N      -7.379230      1.738953      2.558212
  C      -8.099795      1.940756      1.420639
  N      -8.148715      1.171795      0.352892
  C      -7.418601      0.017224      0.408730
  C      -7.433970     -0.861492     -0.702143
  C      -6.732768     -2.048396     -0.653972
  C      -6.000301     -2.406409      0.502484
  C      -5.961780     -1.564279      1.595295
  C      -6.656556     -0.327996      1.569873
  C      -3.749402      6.950483      5.646663
  C      -3.093417      7.598866      4.419611
  C      -3.196156      6.750567      3.154210
  C      -4.596984      6.569652      2.622634
  N      -5.555242      7.339008      3.120581
  C      -6.817760      7.160611      2.645725
  N      -7.218384      6.299466      1.733758
  C      -6.245470      5.506566      1.188129
  C      -6.604117      4.568181      0.192509
  C      -5.646526      3.742976     -0.358892
  C      -4.295892      3.840049      0.047247
  C      -3.916709      4.755283      1.009980
  C      -4.881988      5.602602      1.607241
  C      -6.046796      2.601891      7.427391
  C      -6.885553      3.813539      7.859460
  C      -8.384520      3.535947      7.763750
  C      -8.994993      3.533780      6.380944
  N      -8.326992      4.068404      5.362550
  C      -8.940167      4.135557      4.143822
  N     -10.141769      3.707757      3.839560
  C     -10.848566      3.120518      4.852569
  C     -12.143438      2.618260      4.580077
  C     -12.885654      2.038785      5.587987
  C     -12.365646      1.942532      6.899873
  C     -11.104535      2.420921      7.191818
  C     -10.313133      3.015040      6.175930
  H      -3.230838      1.884706      2.388398
  H      -4.748733      2.575995      2.976731
  H      -3.887047      0.328947      4.699688
  H      -3.968641     -0.198668      3.023184
  H      -6.079246     -0.586662      4.303594
  H      -6.221739      1.152624      4.631537
  H      -8.699419      2.853862      1.398751
  H      -8.021206     -0.574882     -1.575500
  H      -6.750571     -2.726604     -1.508594
  H      -5.467671     -3.357976      0.528633
  H      -5.404859     -1.857012      2.485665
  H      -4.817771      6.813865      5.451683
  H      -3.645845      7.629456      6.512289
  H      -2.032927      7.811133      4.623963
  H      -3.590024      8.566493      4.259780
  H      -2.584169      7.201266      2.353647
  H      -2.752593      5.755390      3.329415
  H      -7.582433      7.808417      3.086375
  H      -7.648721      4.520684     -0.115609
  H      -5.942495      3.004848     -1.105454
  H      -3.549555      3.185509     -0.405592
  H      -2.871664      4.825108      1.313176
  H      -6.120928      1.815699      8.197666
  H      -6.475034      2.178371      6.506365
  H      -6.637376      4.082016      8.897288
  H      -6.625130      4.677952      7.234150
  H      -8.619822      2.581551      8.260741
  H      -8.933040      4.300291      8.341991
  H      -8.356197      4.611072      3.351204
  H     -12.523858      2.709465      3.562089
  H     -13.884069      1.652743      5.376543
  H     -12.968778      1.485775      7.685737
  H     -10.720930      2.340734      8.208738
  N      -5.569765      4.256991      5.010821
  H      -6.640193      4.301877      5.029976
97
Coordinates from ORCA-job orca E -6203.635139365358
  N      -3.139344      2.697898      4.321997
  Mo     -4.004679      3.894896      5.623039
  N      -4.637727      2.887725      7.194370
  C      -3.711137      2.463008      8.242227
  C      -2.339820      2.213301      7.632370
  N      -2.012598      3.334919      6.725274
  C      -1.082949      2.964046      5.633218
  C      -1.813382      2.143501      4.585092
  C      -1.565141      4.546088      7.448167
  C      -1.853580      5.763095      6.586522
  N      -3.195839      5.645378      6.014213
  H      -1.220078      2.135658      3.653030
  H      -1.896795      1.087193      4.902968
  H      -0.727178      3.898628      5.179490
  H      -0.205329      2.424285      6.027195
  H      -1.794242      6.674619      7.205489
  H      -1.094497      5.878865      5.791461
  H      -2.150160      4.611458      8.375134
  H      -0.497261      4.475352      7.717797
  H      -4.071160      1.533328      8.712660
  H      -3.651729      3.220839      9.046455
  H      -2.377089      1.296219      7.028994
  H      -1.563386      2.087380      8.406312
  C      -3.839968      1.983584      3.245655
  C      -4.291480      0.561391      3.655447
  C      -5.811236      0.412303      3.860347
  C      -6.634299      0.627592      2.619026
  N      -7.352668      1.743337      2.556542
  C      -8.088648      1.953527      1.429742
  N      -8.154375      1.189618      0.359243
  C      -7.427215      0.032677      0.399766
  C      -7.461662     -0.842307     -0.714155
  C      -6.764799     -2.032246     -0.680104
  C      -6.017926     -2.397042      0.464951
  C      -5.958987     -1.557842      1.559265
  C      -6.648305     -0.318614      1.547317
  C      -3.784293      6.939971      5.639898
  C      -3.124151      7.588753      4.415844
  C      -3.208622      6.736108      3.152084
  C      -4.602907      6.538041      2.609315
  N      -5.576699      7.291024      3.102471
  C      -6.833749      7.091027      2.622696
  N      -7.217213      6.220519      1.712845
  C      -6.227801      5.447882      1.168288
  C      -6.565892      4.506579      0.168457
  C      -5.589534      3.708287     -0.389305
  C      -4.240749      3.834445      0.016085
  C      -3.882986      4.748896      0.987003
  C      -4.866894      5.570200      1.589870
  C      -6.056316      2.597244      7.440326
  C      -6.883093      3.815500      7.876148
  C      -8.384723      3.550009      7.790054
  C      -9.000854      3.544818      6.410224
  N      -8.329648      4.062753      5.385976
  C      -8.942656      4.122147      4.167231
  N     -10.149421      3.704537      3.868785
  C     -10.862402      3.137953      4.889609
  C     -12.163639      2.648040      4.624735
  C     -12.910262      2.087510      5.640009
  C     -12.388587      1.998377      6.951815
  C     -11.121440      2.464984      7.236540
  C     -10.325434      3.039771      6.213141
  H      -3.163335      1.923708      2.375355
  H      -4.703626      2.584642      2.936828
  H      -3.805376      0.294480      4.606423
  H      -3.938747     -0.167820      2.912971
  H      -6.015189     -0.592321      4.263959
  H      -6.152141      1.144149      4.604790
  H      -8.688977      2.866439      1.423067
  H      -8.060721     -0.550287     -1.577515
  H      -6.797688     -2.707605     -1.536447
  H      -5.490470     -3.351812      0.481209
  H      -5.392419     -1.858252      2.441739
  H      -4.849633      6.794807      5.435532
  H      -3.693418      7.624545      6.502792
  H      -2.067034      7.809989      4.627258
  H      -3.627328      8.551989      4.248182
  H      -2.596063      7.194342      2.356423
  H      -2.754681      5.746533      3.331353
  H      -7.611228      7.726273      3.060058
  H      -7.609582      4.434749     -0.138186
  H      -5.866112      2.970309     -1.142741
  H      -3.479579      3.201675     -0.442627
  H      -2.840110      4.838065      1.293081
  H      -6.130421      1.812542      8.212517
  H      -6.493440      2.175605      6.524247
  H      -6.625330      4.084478      8.911592
  H      -6.619451      4.675857      7.246952
  H      -8.625274      2.599037      8.291430
  H      -8.924582      4.320346      8.368588
  H      -8.352536      4.577863      3.367234
  H     -12.545131      2.733103      3.606614
  H     -13.913588      1.711016      5.434454
  H     -12.995425      1.556720      7.743361
  H     -10.736421      2.390388      8.253417
  N      -5.577453      4.238582      5.007258
  H      -6.646496      4.291162      5.026895
97
Coordinates from ORCA-job orca E -6203.635567203452
  N      -3.122679      2.699074      4.321995
  Mo     -4.009864      3.881323      5.621809
  N      -4.644773      2.869239      7.189637
  C      -3.722104      2.442667      8.240122
  C      -2.344727      2.209333      7.637741
  N      -2.022924      3.338380      6.738114
  C      -1.080201      2.982388      5.652252
  C      -1.792595      2.158817      4.594053
  C      -1.597254      4.552007      7.469625
  C      -1.886928      5.768608      6.608195
  N      -3.219439      5.639493      6.016066
  H      -1.190942      2.164085      3.667348
  H      -1.865285      1.099670      4.904734
  H      -0.730928      3.922709      5.205325
  H      -0.200110      2.450140      6.051223
  H      -1.846118      6.678091      7.231763
  H      -1.117503      5.896351      5.824936
  H      -2.195617      4.607813      8.388630
  H      -0.532404      4.491688      7.753299
  H      -4.078039      1.506386      8.700583
  H      -3.674659      3.194113      9.051195
  H      -2.369087      1.295061      7.029456
  H      -1.571775      2.086974      8.415690
  C      -3.799927      1.994432      3.224641
  C      -4.242959      0.562172      3.602574
  C      -5.756176      0.411441      3.850342
  C      -6.610006      0.631250      2.630950
  N      -7.329981      1.746781      2.588739
  C      -8.088707      1.962488      1.478126
  N      -8.175644      1.203822      0.405275
  C      -7.449612      0.045785      0.426400
  C      -7.507558     -0.824476     -0.690415
  C      -6.811640     -2.015409     -0.675354
  C      -6.042408     -2.385693      0.453083
  C      -5.959967     -1.550915      1.549332
  C      -6.647895     -0.310945      1.556245
  C      -3.810438      6.929473      5.630926
  C      -3.140019      7.577677      4.412134
  C      -3.208267      6.723850      3.147884
  C      -4.596570      6.521493      2.591195
  N      -5.577889      7.268838      3.078277
  C      -6.830762      7.061700      2.591541
  N      -7.204616      6.187120      1.681600
  C      -6.207058      5.422579      1.140415
  C      -6.534411      4.478999      0.139136
  C      -5.549650      3.690797     -0.417600
  C      -4.202641      3.829858     -0.010143
  C      -3.855588      4.744992      0.963816
  C      -4.848535      5.555184      1.567287
  C      -6.064683      2.585845      7.437431
  C      -6.883738      3.807580      7.878046
  C      -8.386830      3.549359      7.796932
  C      -9.008553      3.550123      6.419555
  N      -8.340966      4.070036      5.393980
  C      -8.959069      4.133183      4.178039
  N     -10.167965      3.718732      3.883632
  C     -10.878165      3.152111      4.906300
  C     -12.182022      2.666582      4.646275
  C     -12.925622      2.106042      5.663757
  C     -12.398297      2.012674      6.972949
  C     -11.128513      2.475033      7.252912
  C     -10.335564      3.049680      6.227127
  H      -3.108995      1.955543      2.364493
  H      -4.664577      2.591831      2.910470
  H      -3.725067      0.261841      4.526087
  H      -3.918475     -0.141737      2.823488
  H      -5.949399     -0.595218      4.253925
  H      -6.076940      1.139886      4.606916
  H      -8.687450      2.876326      1.487706
  H      -8.123632     -0.527700     -1.540116
  H      -6.862485     -2.687103     -1.533662
  H      -5.516227     -3.341289      0.455002
  H      -5.376109     -1.856712      2.418619
  H      -4.872618      6.778677      5.414498
  H      -3.732376      7.617732      6.492081
  H      -2.085786      7.803095      4.633723
  H      -3.645218      8.538735      4.237277
  H      -2.589631      7.185858      2.359062
  H      -2.752420      5.735821      3.330956
  H      -7.614032      7.693484      3.023526
  H      -7.576466      4.396663     -0.169703
  H      -5.816154      2.951564     -1.173467
  H      -3.434528      3.205850     -0.469154
  H      -2.814365      4.842287      1.273249
  H      -6.141026      1.799396      8.207747
  H      -6.505912      2.169164      6.521071
  H      -6.620938      4.073609      8.913005
  H      -6.617165      4.667080      7.248695
  H      -8.629462      2.597304      8.295511
  H      -8.921053      4.319453      8.380973
  H      -8.371849      4.589662      3.376144
  H     -12.567996      2.754912      3.630166
  H     -13.930995      1.732881      5.462017
  H     -13.002965      1.571165      7.766258
  H     -10.739015      2.397245      8.267826
  N      -5.580850      4.220268      5.000235
  H      -6.648599      4.282075      5.022961
97
Coordinates from ORCA-job orca E -6203.636009723443
  N      -3.093899      2.689233      4.323124
  Mo     -4.008718      3.857151      5.615702
  N      -4.651101      2.845895      7.180843
  C      -3.736258      2.419144      8.238060
  C      -2.350089      2.202844      7.648777
  N      -2.031182      3.337014      6.754663
  C      -1.070345      2.994643      5.679172
  C      -1.760129      2.164269      4.610786
  C      -1.631364      4.555511      7.492400
  C      -1.920702      5.768601      6.626641
  N      -3.241362      5.624778      6.012583
  H      -1.147102      2.179185      3.691488
  H      -1.822193      1.103782      4.919159
  H      -0.727056      3.940019      5.237608
  H      -0.188444      2.471631      6.087710
  H      -1.901251      6.677330      7.252565
  H      -1.139101      5.907228      5.857484
  H      -2.246027      4.604345      8.401000
  H      -0.570776      4.507581      7.793870
  H      -4.088902      1.476137      8.687345
  H      -3.705462      3.164526      9.055796
  H      -2.358045      1.290217      7.037518
  H      -1.583431      2.086500      8.434016
  C      -3.746497      1.995844      3.204498
  C      -4.183598      0.553274      3.547239
  C      -5.687307      0.403578      3.843994
  C      -6.571995      0.632655      2.648959
  N      -7.293134      1.748275      2.630745
  C      -8.076329      1.970574      1.538542
  N      -8.185531      1.220105      0.461791
  C      -7.458676      0.062743      0.458149
  C      -7.540124     -0.798616     -0.663822
  C      -6.840667     -1.987526     -0.674203
  C      -6.044110     -2.364256      0.433182
  C      -5.939614     -1.538528      1.534257
  C      -6.632074     -0.301524      1.567378
  C      -3.840338      6.908237      5.620731
  C      -3.166161      7.559936      4.405366
  C      -3.223536      6.707900      3.138971
  C      -4.607434      6.500857      2.573413
  N      -5.596166      7.238245      3.060884
  C      -6.845921      7.022455      2.570210
  N      -7.210578      6.145456      1.657911
  C      -6.204941      5.392497      1.114679
  C      -6.522115      4.445029      0.112918
  C      -5.528552      3.669030     -0.445150
  C      -4.182621      3.824891     -0.039962
  C      -3.845586      4.742987      0.934823
  C      -4.848052      5.539072      1.542187
  C      -6.074376      2.574705      7.425620
  C      -6.881773      3.802286      7.871967
  C      -8.386737      3.554275      7.796931
  C      -9.016506      3.564322      6.422932
  N      -8.353900      4.085832      5.394531
  C      -8.982202      4.157280      4.184301
  N     -10.195062      3.749434      3.897086
  C     -10.900234      3.182722      4.922716
  C     -12.209203      2.706860      4.671301
  C     -12.948508      2.147694      5.692675
  C     -12.411640      2.046521      6.997231
  C     -11.136638      2.499591      7.268624
  C     -10.348101      3.072527      6.238587
  H      -3.041167      1.978749      2.355729
  H      -4.611360      2.591778      2.886796
  H      -3.631767      0.212720      4.435778
  H      -3.895405     -0.121036      2.728413
  H      -5.869984     -0.606934      4.242462
  H      -5.985163      1.124952      4.617979
  H      -8.674156      2.884606      1.566641
  H      -8.175736     -0.495793     -1.497059
  H      -6.908681     -2.652027     -1.536989
  H      -5.513921     -3.317498      0.414678
  H      -5.332558     -1.848497      2.385387
  H      -4.899980      6.748832      5.396816
  H      -3.773833      7.598709      6.480601
  H      -2.113691      7.789793      4.632529
  H      -3.674646      8.518797      4.228156
  H      -2.601324      7.174192      2.355258
  H      -2.765569      5.720760      3.323197
  H      -7.634839      7.647168      3.000955
  H      -7.563108      4.348785     -0.195060
  H      -5.784788      2.926210     -1.201895
  H      -3.407406      3.211303     -0.501475
  H      -2.805297      4.852338      1.243607
  H      -6.158131      1.785306      8.192078
  H      -6.519526      2.167244      6.505571
  H      -6.613788      4.063353      8.906903
  H      -6.610675      4.661689      7.243726
  H      -8.632504      2.600767      8.291593
  H      -8.912848      4.324062      8.388472
  H      -8.401122      4.618347      3.380318
  H     -12.602797      2.801534      3.658751
  H     -13.957952      1.782028      5.497755
  H     -13.013263      1.606626      7.793835
  H     -10.739842      2.416676      8.280214
  N      -5.577088      4.189010      4.985755
  H      -6.642248      4.264980      5.016738
97
Coordinates from ORCA-job orca E -6203.636412848722
  N      -3.070907      2.688994      4.319692
  Mo     -4.011124      3.839952      5.609182
  N      -4.656764      2.823682      7.169850
  C      -3.746580      2.397272      8.231077
  C      -2.353834      2.198139      7.651938
  N      -2.039730      3.338962      6.764869
  C      -1.064385      3.011215      5.697966
  C      -1.734291      2.177173      4.619794
  C      -1.662336      4.560003      7.510308
  C      -1.954544      5.772315      6.644366
  N      -3.265528      5.615295      6.013284
  H      -1.112201      2.202415      3.706845
  H      -1.787342      1.115121      4.924187
  H      -0.727029      3.961788      5.263273
  H      -0.181086      2.496126      6.113404
  H      -1.953755      6.678842      7.273855
  H      -1.164394      5.922919      5.886229
  H      -2.288761      4.599766      8.411339
  H      -0.605053      4.523106      7.824817
  H      -4.094148      1.447497      8.670137
  H      -3.729988      3.136502      9.054796
  H      -2.346837      1.288021      7.036879
  H      -1.592396      2.086702      8.442980
  C      -3.695922      2.006264      3.178888
  C      -4.126113      0.554901      3.489475
  C      -5.619453      0.398553      3.831988
  C      -6.536206      0.635860      2.662879
  N      -7.258691      1.750830      2.668525
  C      -8.067115      1.978587      1.595638
  N      -8.201394      1.234127      0.517720
  C      -7.474241      0.077445      0.490094
  C      -7.582035     -0.777673     -0.634399
  C      -6.882359     -1.965887     -0.668271
  C      -6.059594     -2.348363      0.417748
  C      -5.929661     -1.528865      1.520726
  C      -6.621637     -0.292372      1.577397
  C      -3.873116      6.892896      5.615368
  C      -3.196578      7.549476      4.403705
  C      -3.240067      6.696864      3.136988
  C      -4.618643      6.479720      2.562617
  N      -5.616585      7.207284      3.045991
  C      -6.861496      6.980993      2.547722
  N      -7.213592      6.099671      1.634438
  C      -6.198452      5.356263      1.095905
  C      -6.501575      4.405031      0.093111
  C      -5.497176      3.640117     -0.460962
  C      -4.154181      3.812281     -0.052436
  C      -3.830886      4.734736      0.922924
  C      -4.844792      5.518076      1.527890
  C      -6.081213      2.559698      7.414392
  C      -6.878577      3.790121      7.870660
  C      -8.385317      3.552204      7.801931
  C      -9.020014      3.572316      6.430627
  N      -8.354536      4.088326      5.401334
  C      -8.986265      4.169027      4.193657
  N     -10.203520      3.772501      3.908677
  C     -10.911438      3.210850      4.935345
  C     -12.225332      2.747510      4.686465
  C     -12.967370      2.194140      5.709005
  C     -12.428216      2.086313      7.012118
  C     -11.148349      2.527049      7.280892
  C     -10.356995      3.093792      6.249591
  H      -2.973001      2.007965      2.344912
  H      -4.559976      2.598969      2.853154
  H      -3.541767      0.179597      4.342419
  H      -3.871800     -0.088915      2.635706
  H      -5.788127     -0.616714      4.224442
  H      -5.897183      1.109584      4.622807
  H      -8.666443      2.890734      1.642734
  H      -8.237426     -0.470329     -1.450462
  H      -6.970471     -2.625412     -1.533078
  H      -5.529401     -3.301120      0.381180
  H      -5.301907     -1.842979      2.355042
  H      -4.929755      6.723772      5.384649
  H      -3.818821      7.585131      6.474706
  H      -2.147190      7.786858      4.637101
  H      -3.710590      8.504623      4.223153
  H      -2.615671      7.166897      2.357274
  H      -2.776763      5.712965      3.325012
  H      -7.658284      7.599054      2.973540
  H      -7.539926      4.297353     -0.220031
  H      -5.741944      2.894959     -1.219254
  H      -3.370180      3.209042     -0.512871
  H      -2.792665      4.858214      1.233252
  H      -6.169468      1.765645      8.175557
  H      -6.530074      2.162311      6.491689
  H      -6.604400      4.044553      8.905663
  H      -6.605325      4.651194      7.245465
  H      -8.635469      2.598434      8.293843
  H      -8.903541      4.323333      8.398611
  H      -8.402388      4.624481      3.388188
  H     -12.620400      2.847076      3.674934
  H     -13.980695      1.838297      5.516159
  H     -13.031878      1.650959      7.809662
  H     -10.749864      2.439063      8.291391
  N      -5.578763      4.162930      4.973105
  H      -6.642365      4.243339      5.007631
97
Coordinates from ORCA-job orca E -6203.636792488411
  N      -3.034995      2.683007      4.318566
  Mo     -4.005938      3.817219      5.599327
  N      -4.660592      2.797619      7.154223
  C      -3.759687      2.376138      8.224987
  C      -2.357825      2.194501      7.663669
  N      -2.045523      3.338341      6.780203
  C      -1.052025      3.020506      5.726590
  C      -1.699127      2.179842      4.639352
  C      -1.690151      4.563928      7.529288
  C      -1.984378      5.773007      6.659104
  N      -3.285807      5.601038      6.012888
  H      -1.063707      2.208298      3.735681
  H      -1.749202      1.118258      4.946044
  H      -0.717691      3.974337      5.296805
  H      -0.169780      2.513606      6.154104
  H      -2.002055      6.678766      7.289527
  H      -1.186228      5.933247      5.911379
  H      -2.327643      4.599914      8.422952
  H      -0.636459      4.537894      7.856901
  H      -4.102313      1.419483      8.653343
  H      -3.763708      3.110448      9.053305
  H      -2.331452      1.284466      7.049022
  H      -1.605525      2.092366      8.464715
  C      -3.630947      2.015110      3.153925
  C      -4.055315      0.556141      3.428032
  C      -5.536421      0.392799      3.818484
  C      -6.486401      0.638989      2.677738
  N      -7.204239      1.757110      2.704709
  C      -8.038289      1.990070      1.652386
  N      -8.202823      1.249085      0.576506
  C      -7.480735      0.090187      0.526701
  C      -7.620610     -0.761172     -0.596940
  C      -6.926193     -1.951329     -0.652646
  C      -6.077036     -2.339981      0.410537
  C      -5.916570     -1.524660      1.512393
  C      -6.602306     -0.285627      1.591233
  C      -3.907879      6.871219      5.612893
  C      -3.237156      7.535689      4.401979
  C      -3.273461      6.684824      3.133900
  C      -4.647925      6.458251      2.554246
  N      -5.655756      7.170155      3.039921
  C      -6.895909      6.932862      2.534070
  N      -7.233978      6.052216      1.614499
  C      -6.208662      5.323381      1.075556
  C      -6.496205      4.371065      0.068604
  C      -5.478781      3.623611     -0.486886
  C      -4.139198      3.813752     -0.075222
  C      -3.831611      4.737157      0.904537
  C      -4.858577      5.502255      1.510811
  C      -6.086805      2.540399      7.392956
  C      -6.873100      3.772040      7.863623
  C      -8.381596      3.543925      7.802346
  C      -9.021702      3.578868      6.434146
  N      -8.351581      4.088216      5.404309
  C      -8.988584      4.184921      4.200638
  N     -10.212378      3.806585      3.918620
  C     -10.924164      3.250368      4.945757
  C     -12.245193      2.806378      4.699886
  C     -12.991296      2.259985      5.723250
  C     -12.448897      2.140114      7.024040
  C     -11.161924      2.561725      7.289536
  C     -10.366354      3.120551      6.257222
  H      -2.890720      2.036223      2.335410
  H      -4.494421      2.605106      2.823143
  H      -3.438232      0.141677      4.238760
  H      -3.838787     -0.051024      2.537880
  H      -5.690876     -0.627617      4.203447
  H      -5.792318      1.091221      4.628005
  H      -8.633201      2.904418      1.714685
  H      -8.295499     -0.448977     -1.395016
  H      -7.038839     -2.607705     -1.517121
  H      -5.550305     -3.294010      0.356883
  H      -5.267138     -1.842149      2.328387
  H      -4.962118      6.689001      5.381659
  H      -3.863625      7.564248      6.472108
  H      -2.189756      7.780390      4.636215
  H      -3.757482      8.487468      4.223381
  H      -2.648532      7.156785      2.355985
  H      -2.805424      5.703460      3.324177
  H      -7.701612      7.539639      2.959181
  H      -7.532016      4.249838     -0.248574
  H      -5.710766      2.879341     -1.250337
  H      -3.345222      3.225098     -0.537923
  H      -2.795676      4.877591      1.215128
  H      -6.183016      1.738023      8.144390
  H      -6.536797      2.159101      6.463833
  H      -6.592366      4.017197      8.899152
  H      -6.598895      4.636729      7.243888
  H      -8.635575      2.588747      8.289363
  H      -8.891483      4.314889      8.406269
  H      -8.401337      4.634436      3.393983
  H     -12.642306      2.915201      3.690030
  H     -14.010210      1.919276      5.532919
  H     -13.055524      1.710519      7.822417
  H     -10.761180      2.464856      8.298372
  N      -5.572259      4.128409      4.952770
  H      -6.633755      4.213466      4.991597
97
Coordinates from ORCA-job orca E -6203.637139964134
  N      -3.014616      2.689233      4.315326
  Mo     -4.008029      3.808144      5.592436
  N      -4.666771      2.779866      7.140809
  C      -3.771641      2.361517      8.217436
  C      -2.363944      2.194739      7.668400
  N      -2.054956      3.342745      6.789413
  C      -1.049503      3.033611      5.745097
  C      -1.680418      2.190950      4.650070
  C      -1.714906      4.569520      7.543194
  C      -2.011280      5.778346      6.672747
  N      -3.305344      5.597228      6.014609
  H      -1.035076      2.224610      3.753740
  H      -1.728789      1.128643      4.954560
  H      -0.717061      3.990276      5.320285
  H      -0.168480      2.531699      6.180703
  H      -2.042371      6.682295      7.305261
  H      -1.208115      5.947344      5.932276
  H      -2.359039      4.600380      8.432354
  H      -0.663629      4.550195      7.878852
  H      -4.109221      1.399105      8.637206
  H      -3.790962      3.091039      9.049752
  H      -2.322992      1.285729      7.053166
  H      -1.617827      2.099117      8.475922
  C      -3.583721      2.039622      3.126971
  C      -4.012400      0.577056      3.362402
  C      -5.481290      0.417460      3.799237
  C      -6.459956      0.664681      2.682957
  N      -7.163049      1.792180      2.714385
  C      -8.017671      2.024650      1.678212
  N      -8.217288      1.273875      0.615312
  C      -7.512804      0.104392      0.562624
  C      -7.690548     -0.757863     -0.547395
  C      -7.014025     -1.958060     -0.605405
  C      -6.145004     -2.345767      0.441889
  C      -5.947015     -1.519701      1.529494
  C      -6.614019     -0.270458      1.610378
  C      -3.933186      6.863460      5.609450
  C      -3.256403      7.534265      4.405618
  C      -3.272680      6.684314      3.136732
  C      -4.639485      6.445743      2.543941
  N      -5.659347      7.142892      3.025695
  C      -6.892895      6.892647      2.510006
  N      -7.213985      6.011129      1.585659
  C      -6.176325      5.297765      1.050070
  C      -6.445699      4.345583      0.038066
  C      -5.414644      3.616606     -0.517071
  C      -4.079863      3.824273     -0.098448
  C      -3.790477      4.745815      0.888637
  C      -4.831100      5.493000      1.493612
  C      -6.092853      2.522337      7.378025
  C      -6.875326      3.751370      7.859757
  C      -8.384135      3.524074      7.805109
  C      -9.029392      3.568667      6.439712
  N      -8.361451      4.082338      5.410569
  C      -9.004635      4.190407      4.211048
  N     -10.231169      3.818492      3.932197
  C     -10.939720      3.255925      4.958195
  C     -12.262534      2.815904      4.714759
  C     -13.004968      2.263178      5.737432
  C     -12.456964      2.133164      7.034960
  C     -11.168113      2.550695      7.297834
  C     -10.376085      3.115422      6.266011
  H      -2.825004      2.075582      2.325868
  H      -4.441424      2.632219      2.786446
  H      -3.368961      0.123667      4.130708
  H      -3.836985      0.003809      2.440972
  H      -5.627865     -0.601934      4.189573
  H      -5.710658      1.116827      4.615356
  H      -8.596612      2.949244      1.741027
  H      -8.379834     -0.445813     -1.333066
  H      -7.156231     -2.622965     -1.458949
  H      -5.632229     -3.307351      0.387140
  H      -5.282046     -1.836376      2.333580
  H      -4.983698      6.673383      5.368470
  H      -3.902145      7.555869      6.469852
  H      -2.213537      7.787020      4.650885
  H      -3.781937      8.482456      4.222667
  H      -2.644546      7.161686      2.364882
  H      -2.797317      5.707261      3.331304
  H      -7.709129      7.487674      2.931977
  H      -7.478434      4.209871     -0.283614
  H      -5.633110      2.873625     -1.285508
  H      -3.275205      3.249583     -0.560247
  H      -2.758186      4.898729      1.205528
  H      -6.190373      1.713460      8.122417
  H      -6.543714      2.150512      6.446272
  H      -6.588770      3.992233      8.894693
  H      -6.604600      4.618279      7.241864
  H      -8.636174      2.566297      8.287775
  H      -8.891366      4.291894      8.415342
  H      -8.420538      4.643830      3.404221
  H     -12.663681      2.932723      3.707377
  H     -14.025153      1.925215      5.549037
  H     -13.060616      1.698819      7.832994
  H     -10.763051      2.445680      8.304179
  N      -5.572724      4.112448      4.936933
  H      -6.632584      4.201014      4.974510
97
Coordinates from ORCA-job orca E -6203.637474347717
  N      -2.983590      2.685052      4.315034
  Mo     -4.008464      3.786577      5.582746
  N      -4.677378      2.752103      7.123231
  C      -3.793297      2.344439      8.213020
  C      -2.376701      2.192629      7.685247
  N      -2.068231      3.340706      6.806082
  C      -1.045775      3.034836      5.777161
  C      -1.656499      2.185769      4.675961
  C      -1.745470      4.571789      7.560251
  C      -2.043646      5.776458      6.683873
  N      -3.330974      5.582893      6.016616
  H      -0.994757      2.214362      3.791595
  H      -1.712174      1.125740      4.986518
  H      -0.712180      3.992016      5.354479
  H      -0.168797      2.538990      6.227593
  H      -2.086901      6.681815      7.313555
  H      -1.236103      5.949190      5.949035
  H      -2.397335      4.601427      8.443915
  H      -0.697131      4.560646      7.905211
  H      -4.126006      1.377672      8.627148
  H      -3.834811      3.073260      9.045201
  H      -2.315955      1.281497      7.074950
  H      -1.641180      2.109216      8.503708
  C      -3.518669      2.057523      3.099075
  C      -3.943244      0.590062      3.291209
  C      -5.399306      0.417788      3.766813
  C      -6.403676      0.669688      2.674590
  N      -7.096757      1.802879      2.714802
  C      -7.966689      2.039036      1.692205
  N      -8.194066      1.285088      0.637414
  C      -7.502636      0.108178      0.577655
  C      -7.710141     -0.757849     -0.524244
  C      -7.044178     -1.963412     -0.590807
  C      -6.154637     -2.351682      0.438889
  C      -5.927391     -1.521855      1.517779
  C      -6.585480     -0.268438      1.608890
  C      -3.970908      6.841626      5.607269
  C      -3.296533      7.518292      4.405866
  C      -3.299690      6.669111      3.137008
  C      -4.659841      6.422102      2.533524
  N      -5.691519      7.099227      3.018276
  C      -6.918326      6.839416      2.491019
  N      -7.222026      5.965113      1.554403
  C      -6.172065      5.272135      1.016129
  C      -6.422289      4.328565     -0.008782
  C      -5.376687      3.624276     -0.569695
  C      -4.047560      3.845342     -0.140593
  C      -3.777323      4.756853      0.860970
  C      -4.832164      5.481164      1.469132
  C      -6.105028      2.500138      7.355788
  C      -6.873755      3.729719      7.856833
  C      -8.384710      3.514984      7.818438
  C      -9.041807      3.571524      6.459362
  N      -8.372205      4.068703      5.423129
  C      -9.024785      4.183353      4.229271
  N     -10.260331      3.832958      3.962213
  C     -10.970938      3.288679      4.996727
  C     -12.303748      2.872305      4.766761
  C     -13.046699      2.337075      5.798416
  C     -12.489170      2.201783      7.091460
  C     -11.190542      2.596546      7.341050
  C     -10.398124      3.143075      6.299793
  H      -2.740528      2.112484      2.317314
  H      -4.373275      2.649171      2.749456
  H      -3.273400      0.101707      4.014383
  H      -3.801517      0.057778      2.339411
  H      -5.531695     -0.605340      4.151425
  H      -5.609253      1.107895      4.595599
  H      -8.532649      2.971573      1.757635
  H      -8.413028     -0.444203     -1.297084
  H      -7.209295     -2.631373     -1.437845
  H      -5.648553     -3.316350      0.377251
  H      -5.245023     -1.837841      2.307683
  H      -5.018179      6.639139      5.363040
  H      -3.950728      7.535199      6.467071
  H      -2.256938      7.779850      4.655596
  H      -3.829051      8.462460      4.222115
  H      -2.667620      7.147911      2.369439
  H      -2.820648      5.694391      3.335824
  H      -7.744997      7.419237      2.914160
  H      -7.451522      4.180221     -0.335889
  H      -5.579192      2.890422     -1.351095
  H      -3.232042      3.288797     -0.605711
  H      -2.749029      4.920224      1.185688
  H      -6.209774      1.681091      8.088022
  H      -6.558396      2.147176      6.418495
  H      -6.572953      3.961400      8.889736
  H      -6.604906      4.598760      7.240808
  H      -8.639650      2.557365      8.299799
  H      -8.879565      4.284449      8.436610
  H      -8.439519      4.619079      3.413903
  H     -12.711462      2.992337      3.762372
  H     -14.074405      2.016775      5.620544
  H     -13.093038      1.781274      7.896718
  H     -10.778040      2.487522      8.343996
  N      -5.570032      4.080818      4.912085
  H      -6.626733      4.172785      4.945998
97
Coordinates from ORCA-job orca E -6203.637733564807
  N      -2.962639      2.686324      4.312622
  Mo     -4.011214      3.771347      5.576123
  N      -4.687823      2.729752      7.108329
  C      -3.812770      2.329372      8.208165
  C      -2.389775      2.188168      7.695489
  N      -2.081236      3.337760      6.817619
  C      -1.046072      3.035385      5.800224
  C      -1.642091      2.184053      4.693374
  C      -1.771420      4.571125      7.573575
  C      -2.069961      5.773461      6.693690
  N      -3.352430      5.572241      6.019414
  H      -0.967294      2.209547      3.818900
  H      -1.704486      1.125138      5.006056
  H      -0.711329      3.993298      5.380208
  H      -0.172658      2.543170      6.261431
  H      -2.121051      6.679847      7.321175
  H      -1.259127      5.948209      5.962877
  H      -2.429780      4.597470      8.452547
  H      -0.725496      4.565671      7.925878
  H      -4.142940      1.360241      8.619026
  H      -3.869758      3.058249      9.039439
  H      -2.315487      1.276440      7.087307
  H      -1.661718      2.111964      8.521175
  C      -3.467455      2.083090      3.072473
  C      -3.885212      0.610473      3.221925
  C      -5.325400      0.423164      3.739127
  C      -6.356190      0.674453      2.671967
  N      -7.041187      1.811605      2.721451
  C      -7.929550      2.049868      1.715577
  N      -8.187042      1.290810      0.671509
  C      -7.506597      0.107520      0.604478
  C      -7.746781     -0.764519     -0.485988
  C      -7.087672     -1.973351     -0.562401
  C      -6.171494     -2.357905      0.445148
  C      -5.913210     -1.522787      1.512961
  C      -6.566303     -0.267795      1.615222
  C      -4.000038      6.826087      5.606649
  C      -3.326857      7.509133      4.408139
  C      -3.313960      6.661914      3.137891
  C      -4.667280      6.401718      2.523812
  N      -5.712249      7.056151      3.011461
  C      -6.932578      6.781644      2.476689
  N      -7.218361      5.912439      1.530022
  C      -6.154541      5.245164      0.986506
  C      -6.385310      4.310881     -0.051179
  C      -5.325960      3.632483     -0.617862
  C      -4.002025      3.871413     -0.182131
  C      -3.750653      4.774142      0.832147
  C      -4.819754      5.471687      1.446732
  C      -6.117218      2.482342      7.335500
  C      -6.877185      3.709231      7.856224
  C      -8.389326      3.502112      7.827826
  C      -9.055710      3.570710      6.473632
  N      -8.387048      4.059564      5.432904
  C      -9.047127      4.179810      4.243699
  N     -10.288886      3.844944      3.985276
  C     -10.999850      3.312906      5.025914
  C     -12.340265      2.915428      4.806866
  C     -13.082413      2.391865      5.845066
  C     -12.516671      2.249939      7.133853
  C     -11.210707      2.626588      7.372886
  C     -10.419042      3.160981      6.324684
  H      -2.672983      2.158826      2.309170
  H      -4.318648      2.675710      2.715718
  H      -3.188845      0.092783      3.898490
  H      -3.778949      0.118298      2.243829
  H      -5.440536     -0.601967      4.122632
  H      -5.514929      1.109296      4.575987
  H      -8.483363      2.989508      1.785588
  H      -8.467569     -0.452191     -1.242673
  H      -7.277275     -2.645943     -1.400575
  H      -5.669236     -3.323986      0.375421
  H      -5.209316     -1.835504      2.285117
  H      -5.044383      6.614993      5.357700
  H      -3.989031      7.519753      6.466597
  H      -2.291458      7.781710      4.663277
  H      -3.868149      8.448010      4.222704
  H      -2.681191      7.148255      2.375694
  H      -2.826339      5.691551      3.337405
  H      -7.770337      7.342997      2.903107
  H      -7.411203      4.147282     -0.381475
  H      -5.512828      2.906547     -1.410284
  H      -3.175553      3.335151     -0.651808
  H      -2.726382      4.949382      1.163243
  H      -6.227287      1.651828      8.054029
  H      -6.572015      2.148508      6.392301
  H      -6.565957      3.928974      8.888560
  H      -6.609777      4.582742      7.245571
  H      -8.645351      2.541820      8.303490
  H      -8.876193      4.268729      8.455638
  H      -8.463435      4.608311      3.423632
  H     -12.754057      3.040057      3.805504
  H     -14.115896      2.085921      5.675707
  H     -13.120039      1.838842      7.944341
  H     -10.791838      2.512696      8.372635
  N      -5.569184      4.062271      4.894252
  H      -6.622440      4.159039      4.922901
97
Coordinates from ORCA-job orca E -6203.637901440554
  N      -2.955490      2.691323      4.309354
  Mo     -4.016634      3.764773      5.573010
  N      -4.697473      2.717749      7.098786
  C      -3.828922      2.328006      8.207647
  C      -2.402156      2.189755      7.704712
  N      -2.091919      3.337046      6.823271
  C      -1.050756      3.030369      5.812763
  C      -1.642954      2.178110      4.705022
  C      -1.784658      4.573071      7.576904
  C      -2.084676      5.772317      6.693211
  N      -3.368848      5.567719      6.023180
  H      -0.959660      2.192905      3.836958
  H      -1.717654      1.121608      5.022911
  H      -0.711915      3.986405      5.391975
  H      -0.181332      2.538149      6.281208
  H      -2.133513      6.682100      7.315753
  H      -1.275658      5.941854      5.959091
  H      -2.443271      4.599836      8.455682
  H      -0.738689      4.569850      7.929064
  H      -4.158563      1.360280      8.622251
  H      -3.894752      3.062099      9.033626
  H      -2.321278      1.275630      7.101026
  H      -1.678400      2.119735      8.534652
  C      -3.437740      2.113359      3.048980
  C      -3.846479      0.635240      3.158996
  C      -5.271730      0.423417      3.709916
  C      -6.323432      0.670175      2.662422
  N      -7.004392      1.808926      2.718106
  C      -7.906931      2.046883      1.725068
  N      -8.185886      1.283122      0.690179
  C      -7.511241      0.096335      0.618350
  C      -7.775181     -0.781273     -0.461975
  C      -7.117462     -1.990390     -0.546518
  C      -6.178331     -2.368905      0.441922
  C      -5.898410     -1.529260      1.500829
  C      -6.552022     -0.275571      1.612490
  C      -4.023452      6.818176      5.610994
  C      -3.355436      7.508191      4.413408
  C      -3.324799      6.661148      3.143213
  C      -4.670267      6.379521      2.521162
  N      -5.731245      7.004836      3.012424
  C      -6.943566      6.708169      2.471245
  N      -7.206915      5.843043      1.514398
  C      -6.126239      5.208412      0.964966
  C      -6.332308      4.285157     -0.087704
  C      -5.255560      3.642387     -0.663200
  C      -3.938789      3.904714     -0.219021
  C      -3.711554      4.796903      0.810159
  C      -4.798288      5.460289      1.431673
  C      -6.127919      2.469591      7.318223
  C      -6.884074      3.688517      7.863845
  C      -8.396703      3.485497      7.842741
  C      -9.072022      3.570397      6.493620
  N      -8.403787      4.051263      5.448923
  C      -9.070708      4.178347      4.264258
  N     -10.317833      3.857682      4.013089
  C     -11.029732      3.338193      5.059488
  C     -12.377395      2.960142      4.850447
  C     -13.119509      2.448500      5.894550
  C     -12.546517      2.298946      7.179307
  C     -11.233500      2.656652      7.408635
  C     -10.442019      3.179333      6.354299
  H      -2.630178      2.208583      2.301405
  H      -4.285928      2.708285      2.688696
  H      -3.125621      0.095098      3.791237
  H      -3.769533      0.181741      2.159408
  H      -5.364868     -0.604924      4.089456
  H      -5.450278      1.103047      4.554740
  H      -8.452586      2.991216      1.797688
  H      -8.511193     -0.472346     -1.205217
  H      -7.324426     -2.667312     -1.377063
  H      -5.675269     -3.333964      0.364797
  H      -5.175966     -1.836589      2.257715
  H      -5.066069      6.600256      5.361422
  H      -4.017018      7.511010      6.471776
  H      -2.325158      7.796355      4.671797
  H      -3.909379      8.439144      4.225758
  H      -2.695241      7.157155      2.384612
  H      -2.823490      5.698075      3.344019
  H      -7.795037      7.245620      2.901616
  H      -7.353565      4.103105     -0.422820
  H      -5.422438      2.929081     -1.471407
  H      -3.098470      3.396301     -0.695149
  H      -2.692544      4.990266      1.147104
  H      -6.241547      1.624106      8.018614
  H      -6.581352      2.158250      6.366865
  H      -6.564302      3.891127      8.897001
  H      -6.619861      4.570959      7.264550
  H      -8.652634      2.520039      8.308258
  H      -8.877241      4.245513      8.483040
  H      -8.486443      4.595532      3.438874
  H     -12.796453      3.089662      3.851837
  H     -14.158518      2.157547      5.732972
  H     -13.149798      1.896798      7.994348
  H     -10.808913      2.536798      8.405277
  N      -5.572929      4.056703      4.886686
  H      -6.622849      4.155341      4.908842
97
Coordinates from ORCA-job orca E -6203.637984616358
  N      -2.958265      2.689500      4.312439
  Mo     -4.020098      3.762543      5.575645
  N      -4.701029      2.718101      7.102631
  C      -3.835737      2.342761      8.218548
  C      -2.408399      2.198713      7.718976
  N      -2.096163      3.338260      6.827582
  C      -1.055638      3.020236      5.819719
  C      -1.652159      2.165712      4.716264
  C      -1.785474      4.579234      7.572534
  C      -2.086727      5.773197      6.682748
  N      -3.374602      5.567225      6.020180
  H      -0.965852      2.168288      3.850807
  H      -1.737366      1.112182      5.040391
  H      -0.712170      3.971966      5.393072
  H      -0.189284      2.526604      6.292086
  H      -2.130223      6.687463      7.299008
  H      -1.280609      5.935403      5.943708
  H      -2.441884      4.610567      8.452733
  H      -0.738592      4.577505      7.921658
  H      -4.166892      1.380779      8.644918
  H      -3.902398      3.087591      9.034588
  H      -2.328002      1.279320      7.123457
  H      -1.685180      2.135759      8.549727
  C      -3.431604      2.130975      3.040482
  C      -3.830426      0.648677      3.117379
  C      -5.242424      0.416956      3.696487
  C      -6.312697      0.664255      2.668498
  N      -6.982426      1.809341      2.731909
  C      -7.896607      2.055531      1.751669
  N      -8.201526      1.289698      0.725383
  C      -7.539933      0.095714      0.647150
  C      -7.830803     -0.783478     -0.424993
  C      -7.182042     -1.997009     -0.518864
  C      -6.225213     -2.378152      0.451362
  C      -5.919920     -1.537816      1.502881
  C      -6.565174     -0.280810      1.624021
  C      -4.033705      6.817253      5.613629
  C      -3.368292      7.516982      4.419732
  C      -3.320546      6.675257      3.146152
  C      -4.658748      6.374694      2.517081
  N      -5.733767      6.970642      3.014459
  C      -6.939340      6.649684      2.472559
  N      -7.183771      5.785835      1.509363
  C      -6.088530      5.185715      0.949994
  C      -6.273721      4.271460     -0.114737
  C      -5.182278      3.668195     -0.704383
  C      -3.871282      3.960180     -0.260786
  C      -3.664614      4.841587      0.781794
  C      -4.766229      5.466344      1.416482
  C      -6.131387      2.467366      7.318337
  C      -6.892674      3.681166      7.868385
  C      -8.404198      3.471356      7.845013
  C      -9.080085      3.557281      6.496117
  N      -8.412041      4.034688      5.450096
  C      -9.078528      4.156478      4.264613
  N     -10.326562      3.837654      4.014894
  C     -11.040021      3.326710      5.064411
  C     -12.389947      2.954352      4.858583
  C     -13.133452      2.450762      5.905481
  C     -12.559548      2.303170      7.189926
  C     -11.244412      2.655323      7.416251
  C     -10.451722      3.170446      6.359217
  H      -2.621227      2.247049      2.298849
  H      -4.280798      2.728224      2.686087
  H      -3.091396      0.094241      3.715120
  H      -3.776927      0.225934      2.102629
  H      -5.318572     -0.613946      4.072438
  H      -5.411853      1.091889      4.546798
  H      -8.428809      3.007044      1.830248
  H      -8.578775     -0.471628     -1.154965
  H      -7.409313     -2.674996     -1.343036
  H      -5.728711     -3.345868      0.366318
  H      -5.184175     -1.847555      2.246080
  H      -5.075650      6.597389      5.362606
  H      -4.029061      7.506421      6.477518
  H      -2.342511      7.817690      4.682709
  H      -3.933010      8.441868      4.231792
  H      -2.696621      7.186385      2.392794
  H      -2.804228      5.719249      3.342918
  H      -7.802704      7.162314      2.909844
  H      -7.291195      4.066808     -0.448788
  H      -5.331529      2.965711     -1.525425
  H      -3.019384      3.483185     -0.747841
  H      -2.650134      5.056380      1.119262
  H      -6.243845      1.616910      8.013558
  H      -6.581591      2.161444      6.364255
  H      -6.574173      3.880583      8.902747
  H      -6.630731      4.566955      7.272761
  H      -8.656297      2.501425      8.304177
  H      -8.888518      4.224920      8.490138
  H      -8.493441      4.567525      3.436666
  H     -12.809792      3.082039      3.860165
  H     -14.174370      2.164816      5.746430
  H     -13.164008      1.907118      8.007078
  H     -10.819112      2.537110      8.412731
  N      -5.575235      4.054350      4.887786
  H      -6.625006      4.151978      4.902825
97
Coordinates from ORCA-job orca E -6203.638061565073
  N      -2.977086      2.707421      4.298877
  Mo     -4.031989      3.773387      5.574189
  N      -4.701997      2.719328      7.098486
  C      -3.833817      2.358766      8.216877
  C      -2.408345      2.211793      7.713118
  N      -2.099844      3.347089      6.814195
  C      -1.067011      3.021028      5.800622
  C      -1.676605      2.168330      4.702920
  C      -1.779229      4.590011      7.553186
  C      -2.088824      5.782199      6.664182
  N      -3.386168      5.577528      6.019755
  H      -0.992989      2.157187      3.835234
  H      -1.774020      1.117395      5.032845
  H      -0.720821      3.970155      5.369815
  H      -0.200647      2.523324      6.268933
  H      -2.121364      6.698909      7.277475
  H      -1.291862      5.938868      5.913997
  H      -2.425880      4.623360      8.440506
  H      -0.728524      4.587878      7.890565
  H      -4.162996      1.401587      8.655227
  H      -3.897834      3.113293      9.024129
  H      -2.331042      1.289550      7.121666
  H      -1.681281      2.152968      8.540853
  C      -3.444943      2.169490      3.016687
  C      -3.849119      0.687132      3.072403
  C      -5.250616      0.446325      3.673575
  C      -6.330336      0.683340      2.653486
  N      -6.991110      1.834275      2.704178
  C      -7.914636      2.069376      1.729702
  N      -8.236762      1.287581      0.720950
  C      -7.583010      0.088585      0.655344
  C      -7.893089     -0.807169     -0.397206
  C      -7.250049     -2.024536     -0.480014
  C      -6.280527     -2.393250      0.482226
  C      -5.958778     -1.537880      1.516662
  C      -6.598673     -0.277148      1.626510
  C      -4.048906      6.828822      5.623218
  C      -3.383363      7.542502      4.437051
  C      -3.303947      6.702842      3.163255
  C      -4.627610      6.371144      2.519177
  N      -5.721927      6.942791      3.002702
  C      -6.913417      6.589599      2.449662
  N      -7.126097      5.715652      1.487778
  C      -6.010385      5.143181      0.939972
  C      -6.160732      4.225503     -0.127690
  C      -5.047490      3.654140     -0.708903
  C      -3.749102      3.979511     -0.251104
  C      -3.576390      4.864648      0.794707
  C      -4.700681      5.459671      1.418273
  C      -6.130103      2.453504      7.309600
  C      -6.900974      3.652585      7.878984
  C      -8.410592      3.430435      7.856481
  C      -9.092659      3.535066      6.511987
  N      -8.429463      4.026532      5.469359
  C      -9.102406      4.165127      4.289484
  N     -10.352035      3.850938      4.041648
  C     -11.060190      3.325838      5.087732
  C     -12.411795      2.958549      4.883964
  C     -13.150998      2.442591      5.927857
  C     -12.570773      2.276943      7.207264
  C     -11.253742      2.623481      7.431273
  C     -10.465510      3.150985      6.377115
  H      -2.627134      2.291687      2.284069
  H      -4.288291      2.776126      2.663823
  H      -3.099044      0.116208      3.639934
  H      -3.819584      0.288022      2.047204
  H      -5.313418     -0.583538      4.054005
  H      -5.415936      1.122710      4.524099
  H      -8.438589      3.026139      1.796306
  H      -8.649513     -0.504153     -1.122238
  H      -7.491122     -2.715128     -1.289798
  H      -5.787202     -3.363271      0.404786
  H      -5.212828     -1.837063      2.253648
  H      -5.089113      6.606942      5.367880
  H      -4.048187      7.510016      6.493451
  H      -2.367141      7.864632      4.711500
  H      -3.964488      8.455880      4.243519
  H      -2.683336      7.227877      2.416703
  H      -2.768445      5.758544      3.365211
  H      -7.793398      7.083096      2.875153
  H      -7.169163      3.997944     -0.474317
  H      -5.169768      2.954371     -1.537098
  H      -2.879619      3.527682     -0.731468
  H      -2.571327      5.107746      1.141406
  H      -6.236464      1.590996      7.990837
  H      -6.576102      2.160345      6.349388
  H      -6.581587      3.838380      8.915593
  H      -6.648215      4.549888      7.297041
  H      -8.653782      2.450519      8.298986
  H      -8.898175      4.168577      8.516610
  H      -8.521501      4.589693      3.465145
  H     -12.836620      3.100463      3.889534
  H     -14.193369      2.161240      5.770548
  H     -13.171909      1.871404      8.022245
  H     -10.823750      2.491541      8.424033
  N      -5.592512      4.064922      4.899545
  H      -6.641888      4.153846      4.914432
97
Coordinates from ORCA-job orca E -6203.638117396766
  N      -2.986460      2.708667      4.297226
  Mo     -4.034493      3.779331      5.574293
  N      -4.700498      2.727337      7.102120
  C      -3.830916      2.377397      8.222777
  C      -2.406833      2.223338      7.717448
  N      -2.098164      3.351496      6.809596
  C      -1.071321      3.014790      5.793438
  C      -1.690633      2.159922      4.703076
  C      -1.769174      4.597427      7.539827
  C      -2.081029      5.786099      6.646875
  N      -3.384381      5.583191      6.013820
  H      -1.008739      2.135285      3.834489
  H      -1.798248      1.112804      5.041560
  H      -0.721840      3.959761      5.356110
  H      -0.205880      2.514392      6.260558
  H      -2.105361      6.705792      7.256085
  H      -1.289085      5.936160      5.890099
  H      -2.410079      4.637642      8.430970
  H      -0.716427      4.593726      7.870626
  H      -4.160793      1.425301      8.671504
  H      -3.891548      3.140315      9.022310
  H      -2.332798      1.296558      7.132708
  H      -1.678113      2.169361      8.544023
  C      -3.458896      2.172498      3.015392
  C      -3.860451      0.689775      3.068592
  C      -5.261750      0.445121      3.669126
  C      -6.341898      0.686488      2.650478
  N      -6.996994      1.840869      2.701055
  C      -7.920486      2.079187      1.727039
  N      -8.247412      1.297818      0.719458
  C      -7.599288      0.095986      0.654014
  C      -7.913593     -0.799077     -0.397922
  C      -7.274750     -2.018646     -0.481119
  C      -6.304763     -2.390189      0.479578
  C      -5.978840     -1.535537      1.513251
  C      -6.615231     -0.272980      1.624063
  C      -4.049880      6.835269      5.625343
  C      -3.387484      7.556640      4.442004
  C      -3.298339      6.720415      3.166857
  C      -4.617154      6.376449      2.520215
  N      -5.718064      6.937994      3.000407
  C      -6.904630      6.570973      2.445654
  N      -7.106567      5.691200      1.486687
  C      -5.983971      5.128714      0.942462
  C      -6.122140      4.205056     -0.121979
  C      -5.001133      3.645816     -0.700353
  C      -3.707222      3.988694     -0.242635
  C      -3.546367      4.878742      0.800699
  C      -4.678599      5.461764      1.421236
  C      -6.127213      2.454241      7.313793
  C      -6.904522      3.650599      7.879710
  C      -8.412955      3.420421      7.857309
  C      -9.095633      3.522969      6.513279
  N      -8.432849      4.012636      5.469657
  C      -9.106374      4.150186      4.290134
  N     -10.356129      3.835888      4.043394
  C     -11.063626      3.311776      5.090414
  C     -12.415343      2.944268      4.887805
  C     -13.153857      2.428856      5.932511
  C     -12.572666      2.263984      7.211615
  C     -11.255502      2.610812      7.434425
  C     -10.468238      3.138057      6.379541
  H      -2.645275      2.298605      2.278932
  H      -4.305573      2.778481      2.669057
  H      -3.109594      0.119060      3.635130
  H      -3.830453      0.293476      2.042226
  H      -5.323773     -0.586029      4.045904
  H      -5.428320      1.117850      4.522103
  H      -8.437934      3.039561      1.791579
  H      -8.669770     -0.493678     -1.122230
  H      -7.519276     -2.708558     -1.290413
  H      -5.814425     -3.361574      0.401351
  H      -5.232237     -1.836290      2.249025
  H      -5.090271      6.612775      5.370711
  H      -4.048542      7.511872      6.499154
  H      -2.374270      7.886250      4.718910
  H      -3.975389      8.466021      4.249235
  H      -2.681160      7.252297      2.422249
  H      -2.754805      5.780603      3.368311
  H      -7.790402      7.057903      2.866752
  H      -7.127368      3.963680     -0.468650
  H      -5.113189      2.941352     -1.526050
  H      -2.831986      3.546008     -0.720809
  H      -2.544879      5.135805      1.147578
  H      -6.229111      1.593421      7.997898
  H      -6.571379      2.155513      6.354577
  H      -6.587200      3.840510      8.916267
  H      -6.656044      4.548056      7.295987
  H      -8.650668      2.438508      8.298571
  H      -8.904724      4.154908      8.518422
  H      -8.524687      4.570591      3.464607
  H     -12.840832      3.085335      3.893572
  H     -14.196283      2.147173      5.776043
  H     -13.173208      1.858897      8.027258
  H     -10.824656      2.479435      8.426919
  N      -5.596704      4.068117      4.903323
  H      -6.647626      4.148578      4.916487
97
Coordinates from ORCA-job orca E -6203.638168804761
  N      -3.003319      2.707891      4.293899
  Mo     -4.037893      3.786336      5.574797
  N      -4.694183      2.739521      7.111336
  C      -3.819415      2.403626      8.232469
  C      -2.398290      2.239267      7.721072
  N      -2.092049      3.356982      6.799807
  C      -1.076359      3.006809      5.776707
  C      -1.711545      2.148646      4.698084
  C      -1.752294      4.607698      7.516312
  C      -2.068692      5.790962      6.617824
  N      -3.380246      5.590148      6.001119
  H      -1.035024      2.106309      3.826080
  H      -1.830277      1.106999      5.049307
  H      -0.724400      3.946396      5.329570
  H      -0.210277      2.502498      6.238801
  H      -2.082266      6.714008      7.222462
  H      -1.284145      5.933724      5.852106
  H      -2.385363      4.657595      8.412439
  H      -0.696780      4.602849      7.838109
  H      -4.149224      1.459058      8.696652
  H      -3.872300      3.178092      9.021303
  H      -2.330076      1.306037      7.146005
  H      -1.665202      2.192498      8.544219
  C      -3.486174      2.176558      3.013148
  C      -3.884640      0.693212      3.056152
  C      -5.283892      0.445242      3.659687
  C      -6.366959      0.689874      2.644822
  N      -7.016375      1.847912      2.695291
  C      -7.943001      2.086669      1.723937
  N      -8.277603      1.303710      0.720046
  C      -7.634865      0.099394      0.654408
  C      -7.956088     -0.796878     -0.394467
  C      -7.322156     -2.018996     -0.477090
  C      -6.350349     -2.392514      0.481197
  C      -6.017691     -1.536759      1.511647
  C      -6.648499     -0.270928      1.621468
  C      -4.051914      6.843634      5.631108
  C      -3.395270      7.585773      4.457368
  C      -3.287827      6.763234      3.174924
  C      -4.598781      6.397865      2.524672
  N      -5.709498      6.945800      2.997786
  C      -6.888426      6.556109      2.441971
  N      -7.074344      5.662048      1.492767
  C      -5.941794      5.111386      0.956807
  C      -6.062006      4.168801     -0.093850
  C      -4.930111      3.622040     -0.662447
  C      -3.642945      3.999504     -0.212997
  C      -3.499184      4.907056      0.817441
  C      -4.642928      5.473628      1.432386
  C      -6.118629      2.456925      7.327408
  C      -6.907294      3.651943      7.878985
  C      -8.413713      3.407585      7.852090
  C      -9.094334      3.506479      6.506884
  N      -8.431668      3.996204      5.463126
  C      -9.105000      4.134891      4.283791
  N     -10.354466      3.820566      4.036903
  C     -11.060732      3.292350      5.082513
  C     -12.411277      2.921484      4.878596
  C     -13.148700      2.401141      5.921738
  C     -12.567404      2.234784      7.200590
  C     -11.251453      2.585302      7.424654
  C     -10.465544      3.117693      6.371507
  H      -2.681483      2.312538      2.269279
  H      -4.339181      2.782577      2.682632
  H      -3.132711      0.118310      3.616446
  H      -3.858457      0.305293      2.026493
  H      -5.344513     -0.587805      4.031341
  H      -5.450678      1.112637      4.516703
  H      -8.453899      3.050815      1.785154
  H      -8.713639     -0.490011     -1.116830
  H      -7.572610     -2.709479     -1.284086
  H      -5.864315     -3.366035      0.403339
  H      -5.269884     -1.838542      2.245722
  H      -5.091898      6.619631      5.374940
  H      -4.052329      7.507741      6.514369
  H      -2.387929      7.927927      4.741211
  H      -3.996026      8.488137      4.270353
  H      -2.679979      7.313752      2.436090
  H      -2.727285      5.832036      3.369357
  H      -7.782638      7.034897      2.854034
  H      -7.061751      3.902033     -0.437897
  H      -5.026860      2.899278     -1.474257
  H      -2.759626      3.567935     -0.686306
  H      -2.503188      5.190782      1.159228
  H      -6.212638      1.603744      8.022026
  H      -6.561106      2.142153      6.372340
  H      -6.597844      3.854107      8.915669
  H      -6.663605      4.546671      7.288749
  H      -8.642696      2.422316      8.290779
  H      -8.914789      4.135548      8.513482
  H      -8.522749      4.557563      3.459895
  H     -12.836915      3.063493      3.884647
  H     -14.190163      2.116428      5.764153
  H     -13.167083      1.825941      8.015003
  H     -10.820253      2.452690      8.416831
  N      -5.604030      4.068898      4.914176
  H      -6.657733      4.135664      4.932204
97
Coordinates from ORCA-job orca E -6203.638179651525
  N      -3.012485      2.708220      4.290319
  Mo     -4.042537      3.788235      5.573483
  N      -4.693017      2.742585      7.113568
  C      -3.814172      2.411297      8.233193
  C      -2.394417      2.244451      7.717915
  N      -2.090751      3.359401      6.792306
  C      -1.079903      3.005555      5.765627
  C      -1.721307      2.146170      4.691883
  C      -1.746998      4.611565      7.504307
  C      -2.067660      5.792959      6.604665
  N      -3.383492      5.591978      5.997186
  H      -1.047867      2.098120      3.817837
  H      -1.842920      1.106425      5.047595
  H      -0.728261      3.943529      5.315076
  H      -0.212768      2.500540      6.224882
  H      -2.075539      6.717852      7.206495
  H      -1.288324      5.931854      5.832973
  H      -2.375708      4.663467      8.403322
  H      -0.689868      4.606825      7.820816
  H      -4.142712      1.469365      8.703432
  H      -3.863509      3.189855      9.018171
  H      -2.328309      1.309122      7.146027
  H      -1.658891      2.200245      8.538999
  C      -3.498497      2.176547      3.011100
  C      -3.893388      0.692563      3.057454
  C      -5.294796      0.441116      3.655633
  C      -6.376152      0.687070      2.639365
  N      -7.023777      1.845847      2.689046
  C      -7.946409      2.087765      1.714847
  N      -8.280405      1.305891      0.709914
  C      -7.640198      0.099922      0.645636
  C      -7.960770     -0.795412     -0.404328
  C      -7.328420     -2.018442     -0.486357
  C      -6.358280     -2.393369      0.473115
  C      -6.026034     -1.538465      1.504424
  C      -6.656274     -0.272400      1.614542
  C      -4.061390      6.843778      5.634977
  C      -3.410387      7.596800      4.465504
  C      -3.290866      6.779949      3.180734
  C      -4.596061      6.396697      2.529439
  N      -5.714521      6.931114      2.999715
  C      -6.887269      6.526286      2.441795
  N      -7.059940      5.628971      1.493349
  C      -5.919366      5.092027      0.960433
  C      -6.025427      4.148017     -0.090151
  C      -4.885506      3.616824     -0.657591
  C      -3.604195      4.010837     -0.205981
  C      -3.473979      4.919026      0.825449
  C      -4.626122      5.470852      1.438253
  C      -6.116089      2.455337      7.333017
  C      -6.907682      3.649660      7.882556
  C      -8.414097      3.403872      7.856497
  C      -9.095990      3.502215      6.511752
  N      -8.433420      3.988031      5.466143
  C      -9.107352      4.126369      4.287055
  N     -10.358581      3.817307      4.042831
  C     -11.065446      3.293777      5.090466
  C     -12.417741      2.927732      4.889408
  C     -13.155061      2.411160      5.934529
  C     -12.572175      2.244251      7.212594
  C     -11.254685      2.590568      7.434111
  C     -10.468740      3.118564      6.378774
  H      -2.696971      2.313317      2.263891
  H      -4.353884      2.780512      2.682851
  H      -3.141924      0.122404      3.623454
  H      -3.861487      0.301264      2.029128
  H      -5.355589     -0.592830      4.024475
  H      -5.463695      1.106850      4.513305
  H      -8.456361      3.052473      1.776443
  H      -8.716409     -0.487099     -1.128037
  H      -7.578466     -2.708197     -1.294060
  H      -5.873286     -3.367407      0.395541
  H      -5.279622     -1.841476      2.239516
  H      -5.100063      6.614863      5.377971
  H      -4.065603      7.503078      6.521960
  H      -2.407422      7.949317      4.752098
  H      -4.021210      8.492902      4.281132
  H      -2.691217      7.342266      2.444101
  H      -2.716884      5.856460      3.371819
  H      -7.788358      6.994639      2.851184
  H      -7.020848      3.868171     -0.435577
  H      -4.970647      2.893855     -1.470479
  H      -2.714701      3.591127     -0.678327
  H      -2.482284      5.214766      1.169495
  H      -6.206044      1.604175      8.030574
  H      -6.559421      2.135385      6.380127
  H      -6.597856      3.854505      8.918518
  H      -6.665873      4.543362      7.290028
  H      -8.641732      2.418448      8.295613
  H      -8.915813      4.131129      8.518173
  H      -8.523937      4.544112      3.461521
  H     -12.844640      3.069954      3.896030
  H     -14.197756      2.129770      5.779109
  H     -13.171863      1.838332      8.028457
  H     -10.822034      2.457511      8.425591
  N      -5.610079      4.068619      4.915733
  H      -6.664748      4.129506      4.933235
97
Coordinates from ORCA-job orca E -6203.638190261588
  N      -3.014697      2.705313      4.285058
  Mo     -4.044948      3.783555      5.569444
  N      -4.691939      2.737372      7.110914
  C      -3.811301      2.408053      8.229729
  C      -2.391466      2.242476      7.713333
  N      -2.089949      3.356762      6.786387
  C      -1.080510      3.003692      5.757892
  C      -1.723108      2.143468      4.685819
  C      -1.746474      4.609885      7.496589
  C      -2.070153      5.790016      6.596413
  N      -3.388119      5.587933      5.994232
  H      -1.050584      2.093240      3.811249
  H      -1.845052      1.104764      5.044307
  H      -0.730483      3.941932      5.306890
  H      -0.212051      2.499219      6.215216
  H      -2.075415      6.715727      7.196961
  H      -1.293987      5.927411      5.821274
  H      -2.374233      4.661938      8.396265
  H      -0.688864      4.606599      7.811621
  H      -4.138277      1.466547      8.701774
  H      -3.860408      3.187823      9.013494
  H      -2.324482      1.306362      7.142842
  H      -1.655376      2.200232      8.534008
  C      -3.500576      2.176712      3.004879
  C      -3.887781      0.690396      3.047670
  C      -5.286988      0.429574      3.647478
  C      -6.372085      0.671505      2.634440
  N      -7.026316      1.826220      2.687546
  C      -7.951386      2.065549      1.715342
  N      -8.282884      1.283636      0.709562
  C      -7.636210      0.081127      0.641851
  C      -7.954223     -0.813813     -0.409155
  C      -7.314564     -2.032714     -0.495630
  C      -6.339423     -2.403502      0.460351
  C      -6.009882     -1.549003      1.492815
  C      -6.647939     -0.287387      1.607909
  C      -4.071592      6.839262      5.641462
  C      -3.424515      7.605460      4.478278
  C      -3.298291      6.799595      3.187178
  C      -4.600996      6.411202      2.533584
  N      -5.721245      6.947317      2.997429
  C      -6.891786      6.540461      2.436496
  N      -7.060791      5.637526      1.492771
  C      -5.918290      5.096650      0.968097
  C      -6.020402      4.144971     -0.075825
  C      -4.878264      3.611414     -0.636589
  C      -3.598662      4.010320     -0.184589
  C      -3.472124      4.925324      0.841251
  C      -4.626737      5.479900      1.447067
  C      -6.114450      2.449207      7.331622
  C      -6.905503      3.644830      7.879881
  C      -8.412527      3.401642      7.855219
  C      -9.096010      3.501913      6.511219
  N      -8.431554      3.978478      5.462527
  C      -9.106374      4.117614      4.283789
  N     -10.360805      3.818808      4.043358
  C     -11.070560      3.306666      5.094693
  C     -12.426887      2.953148      4.898333
  C     -13.166502      2.447720      5.947235
  C     -12.582137      2.279894      7.224448
  C     -11.260831      2.614395      7.441597
  C     -10.472530      3.130739      6.382282
  H      -2.701647      2.319564      2.256131
  H      -4.360018      2.777104      2.680968
  H      -3.132516      0.122861      3.611331
  H      -3.854964      0.301512      2.018433
  H      -5.341897     -0.606265      4.012207
  H      -5.456682      1.091131      4.508316
  H      -8.465966      3.027763      1.779286
  H      -8.713382     -0.508314     -1.130317
  H      -7.562354     -2.722102     -1.304319
  H      -5.848342     -3.374323      0.379216
  H      -5.259185     -1.849031      2.224698
  H      -5.109042      6.607053      5.382645
  H      -4.079561      7.491716      6.533608
  H      -2.424341      7.962910      4.768507
  H      -4.042202      8.498123      4.300708
  H      -2.703417      7.372555      2.454919
  H      -2.717212      5.879294      3.371097
  H      -7.794361      7.012092      2.838935
  H      -7.014211      3.861608     -0.422827
  H      -4.959260      2.882425     -1.444573
  H      -2.707653      3.588814     -0.652452
  H      -2.481697      5.224496      1.185879
  H      -6.203758      1.599045      8.030632
  H      -6.558355      2.127503      6.379467
  H      -6.594587      3.851256      8.915235
  H      -6.662937      4.536707      7.284910
  H      -8.641403      2.416252      8.294190
  H      -8.912236      4.129157      8.518123
  H      -8.519848      4.524013      3.454613
  H     -12.854952      3.095749      3.905507
  H     -14.212309      2.175945      5.795508
  H     -13.183700      1.882662      8.043168
  H     -10.826907      2.480990      8.432432
  N      -5.613523      4.061752      4.913949
  H      -6.668709      4.119244      4.935004
97
Coordinates from ORCA-job orca E -6203.638204325993
  N      -3.017339      2.700791      4.274326
  Mo     -4.048606      3.776349      5.559813
  N      -4.692762      2.729885      7.102592
  C      -3.810247      2.400292      8.219857
  C      -2.390579      2.236108      7.702110
  N      -2.090549      3.350569      6.775202
  C      -1.081949      2.998913      5.745604
  C      -1.725139      2.139065      4.673668
  C      -1.747649      4.604085      7.484913
  C      -2.074528      5.784070      6.585579
  N      -3.394260      5.580897      5.987878
  H      -1.053145      2.088752      3.798720
  H      -1.846690      1.100593      5.032968
  H      -0.732810      3.937657      5.295148
  H      -0.212810      2.494425      6.201468
  H      -2.077850      6.709780      7.186063
  H      -1.301662      5.921465      5.807091
  H      -2.374372      4.655475      8.385411
  H      -0.689566      4.602237      7.798602
  H      -4.135837      1.458344      8.691938
  H      -3.858965      3.179873      9.003900
  H      -2.322926      1.299724      7.132122
  H      -1.654120      2.194834      8.522515
  C      -3.501955      2.178985      2.991544
  C      -3.883236      0.690653      3.023427
  C      -5.277200      0.423808      3.632100
  C      -6.368632      0.656517      2.623640
  N      -7.030963      1.806518      2.676445
  C      -7.963546      2.035883      1.709039
  N      -8.294037      1.249013      0.706863
  C      -7.639475      0.050624      0.639878
  C      -7.958328     -0.850500     -0.405538
  C      -7.311524     -2.065641     -0.491264
  C      -6.328326     -2.426284      0.460235
  C      -5.998337     -1.565914      1.487676
  C      -6.643613     -0.307900      1.601995
  C      -4.088327      6.831382      5.653182
  C      -3.448757      7.622290      4.502406
  C      -3.307356      6.835089      3.201327
  C      -4.603378      6.426079      2.546806
  N      -5.731836      6.943348      3.012066
  C      -6.896179      6.516450      2.453468
  N      -7.051177      5.609647      1.511063
  C      -5.900520      5.087396      0.985412
  C      -5.988479      4.131343     -0.055625
  C      -4.838611      3.616260     -0.617885
  C      -3.565044      4.039993     -0.171142
  C      -3.452117      4.959596      0.852327
  C      -4.614787      5.493887      1.460887
  C      -6.115211      2.445347      7.326979
  C      -6.902986      3.644819      7.871728
  C      -8.410628      3.405232      7.850807
  C      -9.097777      3.507160      6.508856
  N      -8.432685      3.971676      5.455194
  C      -9.110736      4.112227      4.278290
  N     -10.369135      3.825370      4.044253
  C     -11.080128      3.325772      5.100824
  C     -12.441125      2.986547      4.911946
  C     -13.181527      2.493768      5.966296
  C     -12.593457      2.324789      7.241621
  C     -11.267623      2.645694      7.451649
  C     -10.478513      3.149261      6.386672
  H      -2.704425      2.330173      2.243056
  H      -4.364252      2.777592      2.672241
  H      -3.123003      0.120749      3.577940
  H      -3.856292      0.309014      1.991382
  H      -5.324931     -0.611831      3.998577
  H      -5.444037      1.086482      4.492839
  H      -8.482653      2.995753      1.770706
  H      -8.723704     -0.552579     -1.123250
  H      -7.559845     -2.759735     -1.295764
  H      -5.831153     -3.394062      0.379662
  H      -5.241035     -1.858421      2.215707
  H      -5.123311      6.593243      5.390420
  H      -4.103709      7.470336      6.555149
  H      -2.454774      7.990530      4.799923
  H      -4.079352      8.507767      4.335437
  H      -2.727502      7.430498      2.474871
  H      -2.705645      5.926080      3.372595
  H      -7.805985      6.973889      2.856146
  H      -6.978009      3.829777     -0.399730
  H      -4.908508      2.883674     -1.423782
  H      -2.668015      3.634357     -0.641657
  H      -2.466302      5.278240      1.192339
  H      -6.204653      1.597877      8.029142
  H      -6.561962      2.120837      6.376987
  H      -6.589476      3.855374      8.905349
  H      -6.659607      4.533131      7.271679
  H      -8.640747      2.420326      8.290312
  H      -8.907039      4.133608      8.515026
  H      -8.523117      4.508050      3.445011
  H     -12.872060      3.129705      3.920403
  H     -14.230893      2.232872      5.820321
  H     -13.195718      1.937508      8.064586
  H     -10.830717      2.511968      8.441120
  N      -5.617872      4.052778      4.905668
  H      -6.673701      4.108409      4.931370
97
Coordinates from ORCA-job orca E -6203.638214033615
  N      -3.019027      2.698770      4.268751
  Mo     -4.051555      3.772176      5.555051
  N      -4.691451      2.725644      7.099470
  C      -3.806902      2.397948      8.215487
  C      -2.387625      2.236316      7.695961
  N      -2.090410      3.350814      6.768328
  C      -1.082358      3.000385      5.737919
  C      -1.725434      2.139193      4.666820
  C      -1.749344      4.605484      7.477163
  C      -2.080770      5.784608      6.578428
  N      -3.401299      5.578148      5.983526
  H      -1.054542      2.089801      3.790982
  H      -1.844759      1.100447      5.026297
  H      -0.735221      3.939700      5.286781
  H      -0.211682      2.497562      6.193019
  H      -2.084635      6.710507      7.178510
  H      -1.310103      5.923168      5.797956
  H      -2.374862      4.655358      8.378589
  H      -0.690800      4.606536      7.789259
  H      -4.130131      1.455501      8.688202
  H      -3.856003      3.177706      8.999390
  H      -2.318798      1.299840      7.126270
  H      -1.650336      2.196528      8.515754
  C      -3.503044      2.175628      2.986089
  C      -3.884688      0.686951      3.019532
  C      -5.277101      0.419818      3.632016
  C      -6.370481      0.652145      2.625783
  N      -7.034031      1.801317      2.680992
  C      -7.967582      2.031488      1.714753
  N      -8.298663      1.245558      0.711955
  C      -7.643255      0.047750      0.642841
  C      -7.962779     -0.851990     -0.403443
  C      -7.316057     -2.067090     -0.491017
  C      -6.332387     -2.428903      0.459530
  C      -6.001491     -1.569599      1.487607
  C      -6.646189     -0.311524      1.603413
  C      -4.101477      6.826987      5.655664
  C      -3.463720      7.629129      4.511670
  C      -3.312094      6.849825      3.206807
  C      -4.603212      6.431056      2.548470
  N      -5.736446      6.942959      3.008026
  C      -6.896212      6.506642      2.447179
  N      -7.042334      5.594692      1.508162
  C      -5.886589      5.079081      0.987153
  C      -5.964794      4.119690     -0.051715
  C      -4.809782      3.613246     -0.611208
  C      -3.540528      4.048349     -0.162937
  C      -3.436985      4.970199      0.859544
  C      -4.605040      5.496264      1.464905
  C      -6.113542      2.440593      7.325735
  C      -6.901436      3.640247      7.870565
  C      -8.409145      3.401893      7.850073
  C      -9.097827      3.506851      6.509187
  N      -8.433038      3.969054      5.454410
  C      -9.112088      4.110687      4.278228
  N     -10.371992      3.828708      4.046486
  C     -11.083134      3.332328      5.104465
  C     -12.445885      2.998828      4.918136
  C     -13.186411      2.509150      5.973818
  C     -12.596604      2.337270      7.247917
  C     -11.269018      2.652492      7.455429
  C     -10.479954      3.153336      6.389161
  H      -2.704115      2.325164      2.238737
  H      -4.364408      2.774444      2.664103
  H      -3.122628      0.117303      3.571549
  H      -3.860714      0.305427      1.987519
  H      -5.324045     -0.615596      3.999231
  H      -5.441792      1.083086      4.492594
  H      -8.489657      2.989505      1.780188
  H      -8.728944     -0.553309     -1.120057
  H      -7.565095     -2.760407     -1.295991
  H      -5.835536     -3.396768      0.377833
  H      -5.244167     -1.863435      2.215094
  H      -5.134727      6.585080      5.389440
  H      -4.122222      7.459932      6.561744
  H      -2.473420      8.003039      4.814602
  H      -4.100550      8.510684      4.347579
  H      -2.737912      7.455369      2.484080
  H      -2.700881      5.946678      3.374519
  H      -7.810153      6.958822      2.845971
  H      -6.951295      3.809722     -0.397449
  H      -4.872329      2.879042     -1.416199
  H      -2.639285      3.649483     -0.631238
  H      -2.454232      5.297403      1.200661
  H      -6.201889      1.593422      8.028426
  H      -6.561051      2.115352      6.376341
  H      -6.587331      3.850391      8.904104
  H      -6.657766      4.528639      7.270789
  H      -8.640245      2.416425      8.287954
  H      -8.904158      4.129583      8.516081
  H      -8.524578      4.505601      3.444184
  H     -12.878117      3.143937      3.927464
  H     -14.237213      2.252945      5.829856
  H     -13.198947      1.952298      8.071925
  H     -10.830722      2.516654      8.444001
  N      -5.622220      4.045137      4.903034
  H      -6.678207      4.100037      4.932753
97
Coordinates from ORCA-job orca E -6203.638224278590
  N      -3.021366      2.699425      4.258807
  Mo     -4.054310      3.771023      5.546644
  N      -4.691551      2.722834      7.090935
  C      -3.805358      2.393307      8.204879
  C      -2.386769      2.234235      7.683367
  N      -2.091202      3.350623      6.757654
  C      -1.083606      3.002922      5.726234
  C      -1.726155      2.141988      4.654607
  C      -1.750886      4.604399      7.468408
  C      -2.085413      5.784757      6.572396
  N      -3.406600      5.577159      5.978883
  H      -1.056289      2.095630      3.777787
  H      -1.842773      1.102197      5.012046
  H      -0.738354      3.943361      5.275787
  H      -0.211638      2.501252      6.180169
  H      -2.089757      6.709559      7.174039
  H      -1.316160      5.925820      5.790951
  H      -2.375112      4.651774      8.370884
  H      -0.691924      4.606591      7.779047
  H      -4.126971      1.449004      8.675158
  H      -3.854588      3.170677      8.991231
  H      -2.317644      1.299040      7.111578
  H      -1.648791      2.193114      8.502526
  C      -3.507934      2.169926      2.979340
  C      -3.889695      0.681346      3.021496
  C      -5.281915      0.416601      3.635171
  C      -6.375710      0.646570      2.628814
  N      -7.043295      1.793352      2.685422
  C      -7.976615      2.022239      1.718562
  N      -8.302947      1.237617      0.713116
  C      -7.643325      0.042254      0.642626
  C      -7.957547     -0.855986     -0.406576
  C      -7.307660     -2.069359     -0.494909
  C      -6.325910     -2.430778      0.457715
  C      -5.999604     -1.572515      1.488185
  C      -6.647386     -0.316178      1.604562
  C      -4.111167      6.825793      5.659148
  C      -3.474154      7.637532      4.521555
  C      -3.314804      6.864483      3.213806
  C      -4.601976      6.436461      2.553859
  N      -5.738947      6.944713      3.008270
  C      -6.895097      6.498716      2.447648
  N      -7.034298      5.580643      1.513501
  C      -5.874603      5.070436      0.996050
  C      -5.945034      4.106971     -0.039627
  C      -4.785893      3.608052     -0.597628
  C      -3.520114      4.053476     -0.149496
  C      -3.424087      4.978018      0.871269
  C      -4.596350      5.497597      1.474077
  C      -6.113560      2.438705      7.319707
  C      -6.899859      3.638460      7.866631
  C      -8.407572      3.401200      7.848848
  C      -9.098687      3.507724      6.509573
  N      -8.434379      3.966282      5.452977
  C      -9.114676      4.107806      4.277541
  N     -10.376040      3.830074      4.048667
  C     -11.087199      3.338601      5.109018
  C     -12.451678      3.010574      4.925828
  C     -13.192271      2.525682      5.983681
  C     -12.600641      2.352902      7.256857
  C     -11.271309      2.662718      7.461233
  C     -10.482337      3.158950      6.392781
  H      -2.709582      2.314877      2.230515
  H      -4.369277      2.767391      2.654693
  H      -3.127196      0.115266      3.576574
  H      -3.865182      0.294163      1.991698
  H      -5.329161     -0.617367      4.006368
  H      -5.446278      1.082975      4.493313
  H      -8.503468      2.977484      1.786422
  H      -8.722721     -0.557830     -1.124454
  H      -7.552760     -2.761733     -1.301923
  H      -5.826712     -3.397406      0.375750
  H      -5.243800     -1.866313      2.217325
  H      -5.143153      6.581978      5.389882
  H      -4.135671      7.452335      6.569596
  H      -2.486658      8.014583      4.829381
  H      -4.114923      8.516638      4.359896
  H      -2.746505      7.478023      2.493071
  H      -2.695217      5.966873      3.379057
  H      -7.812316      6.947706      2.842402
  H      -6.929248      3.788753     -0.384754
  H      -4.843045      2.871901     -1.401148
  H      -2.615498      3.660154     -0.616040
  H      -2.443870      5.313088      1.212206
  H      -6.201155      1.591336      8.022207
  H      -6.562793      2.114169      6.370977
  H      -6.583482      3.847435      8.899732
  H      -6.656512      4.527319      7.267453
  H      -8.639085      2.415435      8.285872
  H      -8.900554      4.128566      8.516702
  H      -8.527284      4.499369      3.441887
  H     -12.885170      3.155982      3.935735
  H     -14.244455      2.273928      5.842116
  H     -13.202919      1.971535      8.082577
  H     -10.831574      2.526092      8.449096
  N      -5.626284      4.042911      4.896708
  H      -6.682636      4.098368      4.930510
97
Coordinates from ORCA-job orca E -6203.638232608843
  N      -3.021083      2.699214      4.248440
  Mo     -4.055566      3.769144      5.536823
  N      -4.691241      2.718803      7.080033
  C      -3.803709      2.385252      8.191553
  C      -2.385406      2.230484      7.668430
  N      -2.091722      3.350679      6.746773
  C      -1.083178      3.008690      5.714520
  C      -1.722599      2.147461      4.641279
  C      -1.753997      4.602603      7.461658
  C      -2.091464      5.784958      6.569313
  N      -3.412110      5.575642      5.974745
  H      -1.053654      2.107223      3.763350
  H      -1.833280      1.105850      4.995270
  H      -0.741580      3.951314      5.265746
  H      -0.209113      2.509685      6.167376
  H      -2.098410      6.707845      7.173785
  H      -1.322308      5.930526      5.788613
  H      -2.377747      4.645941      8.364675
  H      -0.694910      4.606200      7.771830
  H      -4.123409      1.437726      8.656849
  H      -3.854083      3.158058      8.982368
  H      -2.315243      1.297760      7.092705
  H      -1.647034      2.186791      8.487143
  C      -3.512412      2.157668      2.975247
  C      -3.896588      0.670167      3.033302
  C      -5.291519      0.412330      3.643367
  C      -6.382574      0.640914      2.633544
  N      -7.053914      1.785552      2.690314
  C      -7.984199      2.013745      1.720321
  N      -8.302640      1.231489      0.710451
  C      -7.639473      0.038141      0.640078
  C      -7.945605     -0.858063     -0.413311
  C      -7.293844     -2.070537     -0.500059
  C      -6.318347     -2.433259      0.458508
  C      -5.999275     -1.576548      1.492556
  C      -6.648421     -0.320760      1.606790
  C      -4.120709      6.823918      5.662278
  C      -3.483751      7.644214      4.530745
  C      -3.318647      6.877559      3.219871
  C      -4.602707      6.443057      2.558450
  N      -5.742420      6.949386      3.008217
  C      -6.895713      6.496512      2.447254
  N      -7.029749      5.573291      1.517354
  C      -5.867164      5.066128      1.003491
  C      -5.931479      4.099313     -0.029564
  C      -4.769112      3.606037     -0.586161
  C      -3.506137      4.059074     -0.137936
  C      -3.415944      4.985408      0.881679
  C      -4.591470      5.500557      1.482005
  C      -6.113432      2.436737      7.311319
  C      -6.896374      3.636816      7.862091
  C      -8.404370      3.401836      7.847508
  C      -9.098032      3.510370      6.509787
  N      -8.434303      3.965559      5.451362
  C      -9.116016      4.107217      4.276783
  N     -10.378448      3.832275      4.050462
  C     -11.089337      3.345229      5.113089
  C     -12.455190      3.021413      4.932754
  C     -13.195690      2.540946      5.992717
  C     -12.602433      2.368320      7.265214
  C     -11.271730      2.674059      7.466726
  C     -10.483005      3.165902      6.396150
  H      -2.715600      2.293497      2.223154
  H      -4.373465      2.753448      2.646800
  H      -3.136841      0.109698      3.597795
  H      -3.867464      0.271684      2.007967
  H      -5.342507     -0.619597      4.019926
  H      -5.457475      1.083038      4.497752
  H      -8.515220      2.966636      1.789104
  H      -8.706769     -0.559389     -1.135233
  H      -7.532882     -2.761517     -1.310093
  H      -5.818186     -3.399518      0.378330
  H      -5.248461     -1.871428      2.226428
  H      -5.151468      6.578287      5.389938
  H      -4.148894      7.444333      6.576768
  H      -2.498147      8.022242      4.843212
  H      -4.126595      8.522251      4.371797
  H      -2.755103      7.497821      2.501118
  H      -2.692782      5.984000      3.382685
  H      -7.815355      6.944157      2.837868
  H      -6.913857      3.775123     -0.374428
  H      -4.822371      2.868524     -1.388665
  H      -2.598880      3.669984     -0.602937
  H      -2.437762      5.326293      1.222622
  H      -6.201142      1.588537      8.012747
  H      -6.564949      2.114676      6.362901
  H      -6.577119      3.843224      8.894857
  H      -6.652869      4.526724      7.264560
  H      -8.636839      2.415880      8.283608
  H      -8.894629      4.129127      8.517439
  H      -8.528465      4.494130      3.439051
  H     -12.889755      3.166349      3.943057
  H     -14.248938      2.292527      5.853295
  H     -13.204485      1.990303      8.092633
  H     -10.830751      2.537308      8.454045
  N      -5.629018      4.039419      4.888753
  H      -6.685574      4.096741      4.927833
97
Coordinates from ORCA-job orca E -6203.638236762486
  N      -3.021828      2.700928      4.241627
  Mo     -4.056102      3.769879      5.531180
  N      -4.691127      2.717003      7.072808
  C      -3.802683      2.380445      8.182715
  C      -2.384566      2.227828      7.658330
  N      -2.092041      3.351018      6.739848
  C      -1.083301      3.013382      5.706317
  C      -1.721086      2.152774      4.631776
  C      -1.755303      4.601171      7.457972
  C      -2.093922      5.785310      6.568379
  N      -3.414292      5.576074      5.973084
  H      -1.052958      2.116799      3.752991
  H      -1.827751      1.109892      4.983250
  H      -0.744288      3.957678      5.259211
  H      -0.207812      2.515621      6.157697
  H      -2.102016      6.706722      7.175111
  H      -1.324688      5.933735      5.788321
  H      -2.378681      4.641782      8.361366
  H      -0.696083      4.604800      7.767735
  H      -4.121632      1.431295      8.645247
  H      -3.853061      3.150604      8.976081
  H      -2.314379      1.296916      7.079698
  H      -1.645630      2.181972      8.476385
  C      -3.516688      2.153157      2.972370
  C      -3.902640      0.666580      3.039188
  C      -5.299100      0.413480      3.647335
  C      -6.388647      0.640397      2.635422
  N      -7.060565      1.784838      2.689929
  C      -7.989143      2.011652      1.717996
  N      -8.304838      1.228624      0.707854
  C      -7.641386      0.035266      0.640074
  C      -7.944805     -0.862142     -0.413112
  C      -7.292836     -2.074691     -0.496794
  C      -6.319800     -2.436433      0.464697
  C      -6.003170     -1.578469      1.498426
  C      -6.652586     -0.322525      1.609490
  C      -4.124201      6.824667      5.664977
  C      -3.487406      7.649779      4.536839
  C      -3.318178      6.886966      3.224239
  C      -4.600093      6.447992      2.561746
  N      -5.741605      6.952536      3.008984
  C      -6.893049      6.495944      2.447364
  N      -7.023763      5.570439      1.519308
  C      -5.859369      5.064787      1.008104
  C      -5.920091      4.095766     -0.023112
  C      -4.755858      3.604275     -0.577360
  C      -3.494525      4.061150     -0.128565
  C      -3.407734      4.989536      0.889483
  C      -4.585261      5.503175      1.487289
  C      -6.113160      2.435385      7.305545
  C      -6.894629      3.635229      7.858720
  C      -8.402776      3.400545      7.845753
  C      -9.097733      3.509915      6.508684
  N      -8.434671      3.964404      5.449535
  C      -9.117263      4.106140      4.275427
  N     -10.380148      3.832178      4.050379
  C     -11.090439      3.346081      5.113831
  C     -12.456694      3.023144      4.934834
  C     -13.196587      2.543573      5.995634
  C     -12.602331      2.371116      7.267690
  C     -11.271222      2.676004      7.467903
  C     -10.483095      3.166758      6.396422
  H      -2.721779      2.284387      2.217564
  H      -4.377960      2.748223      2.643303
  H      -3.144974      0.108954      3.609327
  H      -3.871244      0.261351      2.016489
  H      -5.352156     -0.617109      4.027430
  H      -5.465921      1.087218      4.499201
  H      -8.520384      2.964574      1.784735
  H      -8.704150     -0.564340     -1.137291
  H      -7.529783     -2.766572     -1.306666
  H      -5.819620     -3.402910      0.386977
  H      -5.254196     -1.872369      2.234578
  H      -5.154434      6.578681      5.390957
  H      -4.153832      7.441483      6.581856
  H      -2.503181      8.029159      4.852037
  H      -4.131880      8.526835      4.379113
  H      -2.757362      7.511446      2.507066
  H      -2.688560      5.995812      3.385522
  H      -7.814239      6.942774      2.835384
  H      -6.901260      3.768617     -0.368459
  H      -4.806609      2.865095     -1.378540
  H      -2.585782      3.673488     -0.591826
  H      -2.430791      5.333217      1.231080
  H      -6.200493      1.586487      8.006208
  H      -6.566035      2.114749      6.357325
  H      -6.574019      3.840455      8.891322
  H      -6.651570      4.525791      7.261941
  H      -8.634776      2.414111      8.281102
  H      -8.892347      4.127104      8.516957
  H      -8.530046      4.491998      3.437012
  H     -12.892037      3.168028      3.945471
  H     -14.250125      2.295799      5.857208
  H     -13.203920      1.993970      8.095832
  H     -10.829532      2.539424      8.454920
  N      -5.630305      4.039985      4.884576
  H      -6.687019      4.097573      4.925348
97
Coordinates from ORCA-job orca E -6203.638240099814
  N      -3.019840      2.703717      4.236704
  Mo     -4.054724      3.771460      5.527012
  N      -4.690525      2.714649      7.065402
  C      -3.801576      2.373055      8.173512
  C      -2.383222      2.224330      7.648395
  N      -2.092251      3.352653      6.735501
  C      -1.081849      3.022598      5.700914
  C      -1.715262      2.162617      4.623396
  C      -1.758484      4.600117      7.459449
  C      -2.097723      5.787177      6.573935
  N      -3.416004      5.577552      5.974209
  H      -1.047631      2.134620      3.743874
  H      -1.814508      1.117416      4.970236
  H      -0.747180      3.969864      5.256948
  H      -0.204226      2.527406      6.150899
  H      -2.109808      6.706022      7.184563
  H      -1.326520      5.941028      5.796917
  H      -2.382637      4.636079      8.362492
  H      -0.699530      4.603965      7.770166
  H      -4.119649      1.421283      8.631248
  H      -3.852780      3.138914      8.970935
  H      -2.312199      1.296489      7.064992
  H      -1.643950      2.175270      8.465904
  C      -3.519108      2.146088      2.973322
  C      -3.910420      0.661676      3.054293
  C      -5.311140      0.418536      3.656194
  C      -6.395770      0.645920      2.638967
  N      -7.064613      1.792448      2.688353
  C      -7.988832      2.019536      1.712372
  N      -8.302713      1.235176      0.702726
  C      -7.642961      0.039430      0.640551
  C      -7.945072     -0.860028     -0.411272
  C      -7.296872     -2.074973     -0.488658
  C      -6.329121     -2.437464      0.477973
  C      -6.013700     -1.577562      1.510396
  C      -6.659169     -0.318968      1.614881
  C      -4.125369      6.826309      5.665635
  C      -3.487290      7.651250      4.538132
  C      -3.316138      6.888818      3.225558
  C      -4.597081      6.449161      2.561616
  N      -5.739214      6.953957      3.007021
  C      -6.889859      6.498241      2.443095
  N      -7.019393      5.573659      1.514017
  C      -5.854360      5.066983      1.005281
  C      -5.913803      4.098536     -0.026602
  C      -4.748865      3.605750     -0.578057
  C      -3.488073      4.060514     -0.125863
  C      -3.402501      4.988546      0.892623
  C      -4.580865      5.503814      1.487472
  C      -6.112442      2.433457      7.298988
  C      -6.892180      3.632257      7.856626
  C      -8.400552      3.397887      7.844708
  C      -9.096262      3.508346      6.507932
  N      -8.434288      3.965447      5.449218
  C      -9.117600      4.107871      4.275605
  N     -10.380077      3.831985      4.050491
  C     -11.089146      3.343082      5.113411
  C     -12.454824      3.017605      4.934349
  C     -13.193493      2.535227      5.994729
  C     -12.598662      2.362696      7.266490
  C     -11.268123      2.670040      7.466795
  C     -10.481121      3.163387      6.395668
  H      -2.725784      2.268263      2.215444
  H      -4.379214      2.741318      2.641456
  H      -3.158424      0.107934      3.635660
  H      -3.873935      0.244794      2.036363
  H      -5.370299     -0.610136      4.040782
  H      -5.479662      1.096628      4.504269
  H      -8.517000      2.974502      1.774601
  H      -8.700424     -0.561855     -1.139465
  H      -7.532814     -2.768350     -1.297538
  H      -5.832277     -3.406048      0.405188
  H      -5.268952     -1.871587      2.250770
  H      -5.155362      6.580501      5.390453
  H      -4.155615      7.442876      6.582629
  H      -2.503335      8.030428      4.854639
  H      -4.131086      8.528637      4.379407
  H      -2.754834      7.513847      2.509354
  H      -2.686565      5.997646      3.387403
  H      -7.811536      6.945602      2.829450
  H      -6.894537      3.772930     -0.374493
  H      -4.798831      2.866855     -1.379597
  H      -2.578705      3.671814     -0.586986
  H      -2.425963      5.330562      1.236988
  H      -6.199788      1.582520      7.997202
  H      -6.566761      2.116356      6.350298
  H      -6.570379      3.834654      8.889422
  H      -6.649673      4.524501      7.262122
  H      -8.631921      2.410838      8.279007
  H      -8.889807      4.123520      8.517106
  H      -8.531180      4.495569      3.437488
  H     -12.890693      3.162860      3.945279
  H     -14.246526      2.285344      5.856191
  H     -13.199348      1.983603      8.094400
  H     -10.826116      2.533464      8.453653
  N      -5.629365      4.041234      4.881044
  H      -6.685774      4.099791      4.922089
97
Coordinates from ORCA-job orca E -6203.638242086892
  N      -3.023425      2.705974      4.229688
  Mo     -4.056631      3.772476      5.522409
  N      -4.689390      2.712903      7.060165
  C      -3.797858      2.370449      8.166106
  C      -2.380096      2.224007      7.638268
  N      -2.092114      3.354665      6.727228
  C      -1.082958      3.028738      5.689984
  C      -1.716171      2.168745      4.612396
  C      -1.759080      4.601265      7.453085
  C      -2.101688      5.789513      6.570428
  N      -3.420373      5.578815      5.972120
  H      -1.050405      2.144196      3.731360
  H      -1.811008      1.122620      4.957800
  H      -0.751883      3.977670      5.246941
  H      -0.203092      2.535122      6.137280
  H      -2.114444      6.707130      7.182909
  H      -1.331860      5.946288      5.792627
  H      -2.381681      4.634425      8.357292
  H      -0.699563      4.606073      7.761907
  H      -4.114211      1.417985      8.623498
  H      -3.848047      3.135422      8.964427
  H      -2.309120      1.297365      7.052985
  H      -1.639260      2.174343      8.454293
  C      -3.526286      2.144496      2.969549
  C      -3.919463      0.660878      3.057045
  C      -5.321716      0.422311      3.657130
  C      -6.404362      0.649029      2.637693
  N      -7.069048      1.798153      2.681629
  C      -7.991219      2.024789      1.703660
  N      -8.307180      1.237232      0.697169
  C      -7.652103      0.038537      0.640873
  C      -7.957163     -0.864626     -0.406885
  C      -7.313218     -2.082185     -0.478501
  C      -6.346918     -2.443724      0.489959
  C      -6.028871     -1.580402      1.518680
  C      -6.670164     -0.319170      1.617391
  C      -4.133208      6.826757      5.669048
  C      -3.496656      7.660056      4.546928
  C      -3.315074      6.903705      3.232249
  C      -4.590503      6.454478      2.563944
  N      -5.737519      6.952515      3.004320
  C      -6.883071      6.489122      2.436371
  N      -7.003168      5.562633      1.507974
  C      -5.833003      5.061932      1.005103
  C      -5.882478      4.091209     -0.025152
  C      -4.712416      3.604633     -0.571085
  C      -3.456216      4.068200     -0.115093
  C      -3.380236      4.998549      0.902029
  C      -4.564115      5.507420      1.491478
  C      -6.110458      2.429762      7.295823
  C      -6.891044      3.627305      7.855120
  C      -8.399333      3.391521      7.844152
  C      -9.096611      3.503388      6.508199
  N      -8.435836      3.960435      5.448739
  C      -9.120723      4.104092      4.276167
  N     -10.383776      3.829600      4.052715
  C     -11.091759      3.340711      5.116353
  C     -12.458033      3.016615      4.939264
  C     -13.195392      2.534066      6.000470
  C     -12.598737      2.360111      7.271147
  C     -11.267637      2.666230      7.469631
  C     -10.481906      3.159691      6.397586
  H      -2.734849      2.263044      2.209219
  H      -4.386534      2.739634      2.637727
  H      -3.169777      0.109261      3.643417
  H      -3.881426      0.238244      2.041521
  H      -5.383311     -0.605379      4.044012
  H      -5.490279      1.102853      4.503217
  H      -8.514945      2.982544      1.760824
  H      -8.711122     -0.567059     -1.136768
  H      -7.551419     -2.778319     -1.284339
  H      -5.853461     -3.414350      0.421498
  H      -5.285348     -1.873436      2.260659
  H      -5.161953      6.578834      5.391104
  H      -4.166852      7.438531      6.589183
  H      -2.516533      8.045229      4.868206
  H      -4.146089      8.533438      4.389143
  H      -2.757812      7.536686      2.519884
  H      -2.677975      6.017666      3.392369
  H      -7.809021      6.931516      2.818257
  H      -6.859762      3.759163     -0.376598
  H      -4.754378      2.863944     -1.371465
  H      -2.542790      3.684520     -0.572356
  H      -2.407186      5.347295      1.249436
  H      -6.195760      1.578187      7.993505
  H      -6.566075      2.112814      6.347635
  H      -6.568697      3.829505      8.887756
  H      -6.650149      4.520158      7.260832
  H      -8.629052      2.403400      8.276992
  H      -8.888886      4.115337      8.518232
  H      -8.534785      4.491080      3.437397
  H     -12.895407      3.163002      3.951029
  H     -14.248839      2.285079      5.863420
  H     -13.198461      1.980903      8.099707
  H     -10.824188      2.528684      8.455690
  N      -5.632535      4.040155      4.879298
  H      -6.689004      4.095924      4.921001
97
Coordinates from ORCA-job orca E -6203.638244490705
  N      -3.025027      2.708998      4.228476
  Mo     -4.057254      3.774726      5.522658
  N      -4.688716      2.713180      7.059700
  C      -3.795917      2.370312      8.164575
  C      -2.378465      2.225664      7.635442
  N      -2.092386      3.357797      6.725632
  C      -1.083629      3.034478      5.687124
  C      -1.716176      2.174399      4.609097
  C      -1.760232      4.603965      7.452906
  C      -2.104493      5.793140      6.572168
  N      -3.422555      5.581480      5.972962
  H      -1.051149      2.152629      3.727442
  H      -1.808014      1.127496      4.953101
  H      -0.754765      3.984542      5.244783
  H      -0.202470      2.542005      6.133138
  H      -2.118950      6.709695      7.186227
  H      -1.334590      5.952585      5.794952
  H      -2.382372      4.635215      8.357502
  H      -0.700569      4.609434      7.761157
  H      -4.111195      1.417333      8.621586
  H      -3.845856      3.134741      8.963447
  H      -2.307116      1.299847      7.048912
  H      -1.636828      2.175833      8.450719
  C      -3.529403      2.145706      2.969866
  C      -3.925812      0.663090      3.061519
  C      -5.329970      0.429722      3.659227
  C      -6.409680      0.658786      2.637299
  N      -7.066793      1.812474      2.675459
  C      -7.986590      2.040988      1.695685
  N      -8.307626      1.250539      0.693075
  C      -7.660167      0.047443      0.642520
  C      -7.970793     -0.858561     -0.401104
  C      -7.333767     -2.080069     -0.467576
  C      -6.369048     -2.442804      0.501984
  C      -6.045968     -1.576979      1.527014
  C      -6.680358     -0.311851      1.620619
  C      -4.135472      6.828898      5.667937
  C      -3.497794      7.661672      4.546084
  C      -3.311126      6.904036      3.232881
  C      -4.583755      6.451743      2.561115
  N      -5.733201      6.946722      2.998542
  C      -6.876031      6.481284      2.426687
  N      -6.991199      5.555947      1.496530
  C      -5.818360      5.058058      0.997072
  C      -5.862614      4.088445     -0.034455
  C      -4.689831      3.604313     -0.576651
  C      -3.435992      4.069271     -0.115444
  C      -3.365157      4.998865      0.902736
  C      -4.551988      5.505324      1.488264
  C      -6.109124      2.427780      7.295834
  C      -6.891624      3.623380      7.856643
  C      -8.399504      3.384878      7.845667
  C      -9.097295      3.497053      6.510010
  N      -8.437854      3.957579      5.451249
  C      -9.123534      4.102009      4.279280
  N     -10.386077      3.825396      4.055672
  C     -11.092576      3.332566      5.118485
  C     -12.458170      3.005715      4.941248
  C     -13.194004      2.519221      6.001703
  C     -12.596487      2.343914      7.271769
  C     -11.266028      2.652677      7.470420
  C     -10.481819      3.150231      6.399118
  H      -2.738002      2.260671      2.208996
  H      -4.388508      2.741852      2.636768
  H      -3.178960      0.112102      3.652080
  H      -3.886530      0.236199      2.047826
  H      -5.395426     -0.597315      4.047132
  H      -5.497863      1.111893      4.504106
  H      -8.503311      3.002827      1.747799
  H      -8.723150     -0.559842     -1.132180
  H      -7.576236     -2.778297     -1.270323
  H      -5.880930     -3.416364      0.437251
  H      -5.303741     -1.870745      2.269986
  H      -5.163730      6.580377      5.388719
  H      -4.170450      7.441593      6.587429
  H      -2.519316      8.049639      4.869077
  H      -4.148778      8.533420      4.385470
  H      -2.752724      7.537334      2.521682
  H      -2.672965      6.019214      3.395616
  H      -7.804112      6.921046      2.806399
  H      -6.838103      3.755229     -0.389837
  H      -4.727376      2.864353     -1.377922
  H      -2.520357      3.687336     -0.569726
  H      -2.393958      5.348911      1.254052
  H      -6.192853      1.575102      7.992351
  H      -6.564946      2.111451      6.347487
  H      -6.569523      3.825148      8.889429
  H      -6.652586      4.517190      7.263079
  H      -8.627175      2.395847      8.277520
  H      -8.890287      4.107103      8.520550
  H      -8.538898      4.492808      3.441405
  H     -12.896308      3.153253      3.953526
  H     -14.246940      2.268123      5.864554
  H     -13.195049      1.961547      8.099727
  H     -10.821882      2.514131      8.456022
  N      -5.633546      4.041108      4.880525
  H      -6.689799      4.095133      4.920450
97
Coordinates from ORCA-job orca E -6203.638247639602
  N      -3.030911      2.714369      4.224638
  Mo     -4.059955      3.779080      5.522253
  N      -4.686640      2.714800      7.059717
  C      -3.789525      2.370135      8.160619
  C      -2.373481      2.229758      7.626743
  N      -2.092446      3.364915      6.719264
  C      -1.085712      3.047250      5.677106
  C      -1.717738      2.186449      4.599005
  C      -1.761933      4.610231      7.449109
  C      -2.111085      5.801270      6.572875
  N      -3.428236      5.586906      5.972771
  H      -1.055589      2.171325      3.715036
  H      -1.801922      1.137806      4.939919
  H      -0.762269      3.999665      5.235604
  H      -0.201084      2.557669      6.119475
  H      -2.129066      6.715394      7.190476
  H      -1.341903      5.966898      5.796165
  H      -2.382281      4.637290      8.355089
  H      -0.701707      4.617623      7.755256
  H      -4.101620      1.415360      8.616037
  H      -3.838096      3.132363      8.961741
  H      -2.301818      1.305786      7.037327
  H      -1.629357      2.179325      8.439744
  C      -3.540522      2.144424      2.971170
  C      -3.944088      0.664201      3.075572
  C      -5.353591      0.443575      3.665543
  C      -6.424964      0.678121      2.636275
  N      -7.066708      1.840794      2.662171
  C      -7.979890      2.073610      1.677216
  N      -8.308832      1.278439      0.680876
  C      -7.676552      0.066852      0.642291
  C      -7.995811     -0.843611     -0.394799
  C      -7.373275     -2.073167     -0.450217
  C      -6.414932     -2.439665      0.524173
  C      -6.084068     -1.569890      1.543366
  C      -6.703740     -0.296706      1.625807
  C      -4.142769      6.832894      5.665635
  C      -3.502667      7.667054      4.546157
  C      -3.303517      6.908160      3.235541
  C      -4.569051      6.447180      2.556059
  N      -5.724469      6.935435      2.985159
  C      -6.860415      6.463564      2.404662
  N      -6.963340      5.538724      1.472572
  C      -5.783951      5.047440      0.982057
  C      -5.814964      4.078584     -0.050665
  C      -4.635405      3.601284     -0.584134
  C      -3.387658      4.071965     -0.112028
  C      -3.329799      5.000793      0.907622
  C      -4.523903      5.500791      1.483798
  C      -6.105550      2.424999      7.298587
  C      -6.892214      3.617300      7.860653
  C      -8.399124      3.372874      7.849904
  C      -9.098212      3.484782      6.514955
  N      -8.441789      3.951924      5.457234
  C      -9.129187      4.097403      4.286508
  N     -10.390510      3.815716      4.062794
  C     -11.093656      3.315120      5.124271
  C     -12.457699      2.982095      4.946863
  C     -13.190248      2.487843      6.006009
  C     -12.590877      2.310514      7.274910
  C     -11.261866      2.625264      7.473739
  C     -10.481028      3.131014      6.403776
  H      -2.749943      2.249532      2.208129
  H      -4.397351      2.742051      2.634700
  H      -3.204546      0.116932      3.678653
  H      -3.899499      0.224867      2.067494
  H      -5.429176     -0.581644      4.056242
  H      -5.520815      1.129934      4.507042
  H      -8.482898      3.043178      1.719129
  H      -8.742757     -0.541591     -1.130072
  H      -7.622434     -2.774684     -1.248042
  H      -5.938087     -3.419260      0.467730
  H      -5.346976     -1.866479      2.290302
  H      -5.169515      6.582360      5.382718
  H      -4.182051      7.445760      6.584870
  H      -2.528334      8.061070      4.874229
  H      -4.157560      8.534892      4.380180
  H      -2.744261      7.543747      2.526995
  H      -2.661076      6.027486      3.403706
  H      -7.793750      6.897627      2.777901
  H      -6.785911      3.740696     -0.414187
  H      -4.662166      2.862175     -1.386559
  H      -2.466498      3.694963     -0.559220
  H      -2.363295      5.355604      1.267090
  H      -6.185261      1.571547      7.994540
  H      -6.562453      2.107640      6.350991
  H      -6.570604      3.819593      8.893462
  H      -6.657007      4.512346      7.267542
  H      -8.622712      2.382364      8.280429
  H      -8.892291      4.092319      8.526021
  H      -8.547227      4.495131      3.450093
  H     -12.897412      3.131214      3.960076
  H     -14.242031      2.232049      5.868750
  H     -13.186847      1.921741      8.101771
  H     -10.816132      2.485006      8.458390
  N      -5.637767      4.042077      4.883523
  H      -6.693780      4.092727      4.922046
97
Coordinates from ORCA-job orca E -6203.638249471408
  N      -3.032216      2.715047      4.223950
  Mo     -4.060614      3.779424      5.522325
  N      -4.686579      2.715264      7.060339
  C      -3.788885      2.369664      8.160370
  C      -2.373197      2.229611      7.625657
  N      -2.092479      3.364869      6.718331
  C      -1.086348      3.047357      5.675673
  C      -1.718928      2.186882      4.597582
  C      -1.761664      4.609952      7.448327
  C      -2.111082      5.801370      6.572720
  N      -3.428306      5.587143      5.972690
  H      -1.057105      2.172215      3.713358
  H      -1.803070      1.138120      4.938119
  H      -0.762937      3.999829      5.234233
  H      -0.201551      2.557563      6.117470
  H      -2.129114      6.715062      7.190955
  H      -1.342128      5.967656      5.795913
  H      -2.381800      4.636871      8.354472
  H      -0.701379      4.617256      7.754268
  H      -4.100653      1.414325      8.614883
  H      -3.837155      3.131016      8.962364
  H      -2.301685      1.305802      7.035947
  H      -1.628816      2.178868      8.438425
  C      -3.542352      2.145703      2.970431
  C      -3.946348      0.665476      3.074754
  C      -5.356285      0.445812      3.664081
  C      -6.426725      0.680032      2.633754
  N      -7.066868      1.843677      2.656780
  C      -7.979517      2.075532      1.671069
  N      -8.309363      1.278500      0.676494
  C      -7.678271      0.066251      0.640514
  C      -7.998146     -0.845849     -0.394966
  C      -7.376750     -2.076081     -0.448044
  C      -6.418957     -2.441589      0.527234
  C      -6.087607     -1.570257      1.544952
  C      -6.706094     -0.296364      1.624974
  C      -4.142987      6.833323      5.666320
  C      -3.502597      7.668361      4.547536
  C      -3.302570      6.909899      3.236828
  C      -4.567418      6.447894      2.556929
  N      -5.723454      6.934832      2.985854
  C      -6.858714      6.461770      2.404961
  N      -6.960364      5.536892      1.472771
  C      -5.780339      5.047009      0.982419
  C      -5.809938      4.077999     -0.050217
  C      -4.629659      3.602081     -0.583439
  C      -3.382570      4.074231     -0.110971
  C      -3.326112      5.003097      0.908725
  C      -4.520943      5.501763      1.484537
  C      -6.105448      2.425884      7.299935
  C      -6.892293      3.618794      7.860473
  C      -8.399062      3.373710      7.850198
  C      -9.098357      3.484083      6.515290
  N      -8.442145      3.950516      5.457121
  C      -9.129573      4.094515      4.286224
  N     -10.390762      3.812064      4.062790
  C     -11.093677      3.312195      5.124809
  C     -12.457561      2.978439      4.947676
  C     -13.189961      2.484947      6.007288
  C     -12.590541      2.309029      7.276378
  C     -11.261652      2.624478      7.474905
  C     -10.481019      3.129550      6.404494
  H      -2.751935      2.250711      2.207245
  H      -4.399169      2.743453      2.634292
  H      -3.207341      0.118414      3.678713
  H      -3.901101      0.225472      2.067026
  H      -5.432763     -0.579017      4.055583
  H      -5.523414      1.132983      4.504938
  H      -8.481133      3.045899      1.710564
  H      -8.744622     -0.544436     -1.130956
  H      -7.626373     -2.778847     -1.244627
  H      -5.942846     -3.421661      0.472678
  H      -5.350868     -1.866308      2.292457
  H      -5.169599      6.582831      5.382943
  H      -4.182674      7.445498      6.585992
  H      -2.528578      8.062423      4.876347
  H      -4.157776      8.535994      4.381634
  H      -2.743717      7.545871      2.528298
  H      -2.659317      6.029893      3.405292
  H      -7.792619      6.894736      2.778042
  H      -6.780424      3.738785     -0.413781
  H      -4.655313      2.862902     -1.385821
  H      -2.460843      3.698214     -0.557840
  H      -2.360129      5.359044      1.268458
  H      -6.184988      1.573376      7.997056
  H      -6.562560      2.107122      6.352926
  H      -6.570585      3.822515      8.892978
  H      -6.657349      4.513087      7.266138
  H      -8.622291      2.383569      8.281739
  H      -8.892361      4.093655      8.525712
  H      -8.547870      4.491885      3.449490
  H     -12.897299      3.126387      3.960720
  H     -14.241659      2.228693      5.870260
  H     -13.186362      1.920791      8.103590
  H     -10.815824      2.485258      8.459671
  N      -5.638551      4.042588      4.883976
  H      -6.694693      4.093191      4.922749
97
Coordinates from ORCA-job orca E -6203.638252306117
  N      -3.037968      2.719967      4.217668
  Mo     -4.063706      3.781939      5.520033
  N      -4.684794      2.715770      7.059014
  C      -3.783204      2.365985      8.154323
  C      -2.369013      2.229885      7.614744
  N      -2.092194      3.368128      6.710166
  C      -1.088419      3.055713      5.663908
  C      -1.721456      2.195842      4.585448
  C      -1.762033      4.611486      7.442999
  C      -2.115113      5.805090      6.571830
  N      -3.432212      5.589766      5.971879
  H      -1.062394      2.186807      3.699056
  H      -1.800350      1.145654      4.922812
  H      -0.768976      4.010090      5.223652
  H      -0.200830      2.567491      6.101837
  H      -2.135142      6.716226      7.193793
  H      -1.347267      5.976583      5.795053
  H      -2.380534      4.634922      8.350385
  H      -0.701234      4.619715      7.747146
  H      -4.092086      1.407619      8.604560
  H      -3.830340      3.122802      8.960687
  H      -2.297637      1.308090      7.021835
  H      -1.622535      2.177299      8.425511
  C      -3.553664      2.146083      2.968434
  C      -3.963551      0.667823      3.082636
  C      -5.377765      0.458718      3.665559
  C      -6.441297      0.693545      2.628283
  N      -7.069456      1.863948      2.636770
  C      -7.976244      2.095047      1.645509
  N      -8.311026      1.290922      0.658224
  C      -7.691344      0.072461      0.636463
  C      -8.016151     -0.846552     -0.391391
  C      -7.405645     -2.082727     -0.431020
  C      -6.454164     -2.447421      0.550724
  C      -6.118489     -1.569600      1.561443
  C      -6.725895     -0.289649      1.627678
  C      -4.148927      6.835725      5.668904
  C      -3.507082      7.676191      4.554735
  C      -3.297433      6.920490      3.243990
  C      -4.556185      6.450312      2.558824
  N      -5.717227      6.930126      2.982229
  C      -6.846631      6.450229      2.395452
  N      -6.937979      5.525125      1.462468
  C      -5.752673      5.042243      0.978054
  C      -5.770971      4.073403     -0.055076
  C      -4.585032      3.604885     -0.582417
  C      -3.343269      4.083963     -0.102891
  C      -3.297801      5.012584      0.917546
  C      -4.498631      5.504337      1.486860
  C      -6.102903      2.425722      7.302173
  C      -6.891187      3.618971      7.859999
  C      -8.397390      3.370276      7.851253
  C      -9.097900      3.476035      6.516589
  N      -8.443720      3.942707      5.457236
  C      -9.132005      4.082424      4.286278
  N     -10.392291      3.795369      4.063857
  C     -11.093055      3.295177      5.127251
  C     -12.455883      2.956661      4.951176
  C     -13.186464      2.463040      6.012011
  C     -12.586140      2.291601      7.281313
  C     -11.258183      2.611655      7.478746
  C     -10.479497      3.116985      6.407113
  H      -2.764978      2.243705      2.202662
  H      -4.409276      2.744943      2.631423
  H      -3.230331      0.124170      3.696743
  H      -3.913419      0.217752      2.079602
  H      -5.462121     -0.563392      4.062387
  H      -5.545062      1.151502      4.501746
  H      -8.466475      3.071663      1.672277
  H      -8.757388     -0.545228     -1.132685
  H      -7.658944     -2.790679     -1.221827
  H      -5.986305     -3.432014      0.506835
  H      -5.386543     -1.865464      2.313743
  H      -5.174218      6.584011      5.381927
  H      -4.192343      7.444168      6.590870
  H      -2.536321      8.073486      4.889066
  H      -4.165351      8.541232      4.387510
  H      -2.740407      7.560393      2.537559
  H      -2.648713      6.044994      3.414909
  H      -7.784966      6.877805      2.763635
  H      -6.737535      3.728533     -0.423673
  H      -4.602031      2.866205     -1.385478
  H      -2.416969      3.713472     -0.544882
  H      -2.335882      5.373944      1.282659
  H      -6.180286      1.575349      8.002138
  H      -6.561358      2.103201      6.357121
  H      -6.569073      3.826045      8.891732
  H      -6.658306      4.512118      7.263226
  H      -8.618221      2.380623      8.285125
  H      -8.891790      4.090556      8.525674
  H      -8.551799      4.479852      3.448547
  H     -12.896363      3.101105      3.964037
  H     -14.237421      2.203329      5.875813
  H     -13.180478      1.903183      8.109492
  H     -10.811537      2.475730      8.463618
  N      -5.643159      4.043597      4.884891
  H      -6.699680      4.092745      4.924966
97
Coordinates from ORCA-job orca E -6203.638244057268
  N      -3.049672      2.726422      4.209826
  Mo     -4.067923      3.785839      5.519934
  N      -4.680764      2.717138      7.061138
  C      -3.772433      2.360062      8.148150
  C      -2.361401      2.228428      7.599390
  N      -2.090487      3.370676      6.698471
  C      -1.092290      3.064776      5.645279
  C      -1.728596      2.206683      4.567015
  C      -1.758754      4.610959      7.435222
  C      -2.117028      5.808540      6.571709
  N      -3.434533      5.593097      5.972743
  H      -1.074796      2.205460      3.676667
  H      -1.800585      1.154430      4.899557
  H      -0.778414      4.021692      5.206423
  H      -0.200445      2.577875      6.075963
  H      -2.138892      6.715313      7.200018
  H      -1.351351      5.987949      5.794547
  H      -2.373597      4.629771      8.345254
  H      -0.696804      4.619247      7.735370
  H      -4.077324      1.397365      8.592049
  H      -3.816114      3.109890      8.961265
  H      -2.291959      1.309477      7.001804
  H      -1.610719      2.172557      8.406113
  C      -3.576699      2.145757      2.968515
  C      -4.000366      0.672260      3.100822
  C      -5.422387      0.486047      3.672357
  C      -6.472217      0.718667      2.620833
  N      -7.074049      1.902669      2.595294
  C      -7.969554      2.128872      1.592720
  N      -8.317682      1.306649      0.624998
  C      -7.723372      0.075469      0.636931
  C      -8.061787     -0.861522     -0.370135
  C      -7.474882     -2.109673     -0.378002
  C      -6.534115     -2.468656      0.616070
  C      -6.186439     -1.573894      1.607715
  C      -6.770036     -0.281745      1.641529
  C      -4.153331      6.839693      5.676303
  C      -3.508073      7.690596      4.571560
  C      -3.282549      6.943205      3.258803
  C      -4.530984      6.464759      2.561167
  N      -5.700140      6.930931      2.977420
  C      -6.819550      6.445683      2.375854
  N      -6.893683      5.528431      1.433723
  C      -5.699720      5.059524      0.957050
  C      -5.699139      4.099744     -0.084816
  C      -4.503884      3.645540     -0.603771
  C      -3.271102      4.129463     -0.106072
  C      -3.244090      5.049404      0.922818
  C      -4.454850      5.527235      1.482968
  C      -6.097504      2.425705      7.310032
  C      -6.890237      3.620962      7.857101
  C      -8.395146      3.364424      7.849565
  C      -9.095092      3.453495      6.513357
  N      -8.442672      3.914472      5.450379
  C      -9.129956      4.037949      4.276948
  N     -10.387867      3.740224      4.055503
  C     -11.086637      3.245485      5.122931
  C     -12.446790      2.895907      4.948048
  C     -13.175798      2.407770      6.012531
  C     -12.576414      2.252743      7.284412
  C     -11.250943      2.583651      7.480672
  C     -10.474027      3.083852      6.405434
  H      -2.791124      2.228398      2.198095
  H      -4.428919      2.748381      2.630022
  H      -3.278862      0.133569      3.733072
  H      -3.943196      0.203387      2.106849
  H      -5.522277     -0.529212      4.082601
  H      -5.589294      1.192554      4.497100
  H      -8.434926      3.117973      1.589868
  H      -8.793703     -0.563421     -1.121899
  H      -7.738361     -2.831185     -1.153074
  H      -6.084009     -3.462325      0.597086
  H      -5.462612     -1.866096      2.369249
  H      -5.176567      6.587510      5.382726
  H      -4.202450      7.440794      6.602788
  H      -2.542589      8.091642      4.916210
  H      -4.170528      8.552368      4.404018
  H      -2.726280      7.590897      2.558902
  H      -2.626824      6.073332      3.431507
  H      -7.765079      6.862037      2.738474
  H      -6.659001      3.750334     -0.466472
  H      -4.506264      2.914336     -1.413790
  H      -2.337209      3.769841     -0.541028
  H      -2.289092      5.414980      1.301536
  H      -6.171289      1.581536      8.017817
  H      -6.556934      2.092834      6.369018
  H      -6.569319      3.838788      8.887009
  H      -6.660964      4.509573      7.252323
  H      -8.611417      2.377911      8.292770
  H      -8.893648      4.088569      8.516867
  H      -8.551303      4.431803      3.436635
  H     -12.886658      3.027565      3.958844
  H     -14.224802      2.139837      5.877244
  H     -13.169444      1.868455      8.115428
  H     -10.804852      2.460293      8.467466
  N      -5.650118      4.047079      4.891818
  H      -6.707072      4.094605      4.934159
97
Coordinates from ORCA-job orca E -6203.638218623426
  N      -3.051782      2.734341      4.207193
  Mo     -4.067320      3.791198      5.521386
  N      -4.673701      2.720340      7.063569
  C      -3.761097      2.362183      8.146685
  C      -2.351452      2.234342      7.592898
  N      -2.085724      3.378867      6.693183
  C      -1.090354      3.077181      5.635950
  C      -1.727569      2.218763      4.558438
  C      -1.754222      4.618536      7.430927
  C      -2.117645      5.816818      6.570384
  N      -3.436036      5.599165      5.974283
  H      -1.077062      2.221912      3.665678
  H      -1.794340      1.165437      4.888773
  H      -0.781129      4.035664      5.197282
  H      -0.195414      2.592529      6.062712
  H      -2.140450      6.722313      7.200561
  H      -1.354212      5.999780      5.791877
  H      -2.366031      4.634618      8.343041
  H      -0.691288      4.628441      7.727614
  H      -4.062466      1.397654      8.589033
  H      -3.803730      3.109569      8.962071
  H      -2.282259      1.316629      6.993405
  H      -1.597902      2.178389      8.396928
  C      -3.584544      2.149746      2.970099
  C      -4.021625      0.681096      3.112653
  C      -5.450875      0.512982      3.671295
  C      -6.487599      0.749965      2.607959
  N      -7.069018      1.943541      2.564260
  C      -7.951412      2.174132      1.551305
  N      -8.305577      1.347018      0.589912
  C      -7.732609      0.105916      0.620643
  C      -8.078534     -0.836589     -0.378674
  C      -7.511615     -2.093919     -0.368505
  C      -6.583951     -2.456969      0.636432
  C      -6.229694     -1.557250      1.621211
  C      -6.793287     -0.255924      1.636828
  C      -4.157451      6.844499      5.679448
  C      -3.515628      7.695806      4.573206
  C      -3.284500      6.945159      3.263322
  C      -4.529077      6.453548      2.567831
  N      -5.701791      6.914654      2.979803
  C      -6.817333      6.419126      2.379320
  N      -6.884460      5.496873      1.441649
  C      -5.686978      5.031835      0.970096
  C      -5.678929      4.066405     -0.066569
  C      -4.480207      3.615059     -0.579646
  C      -3.251060      4.107029     -0.081016
  C      -3.231137      5.033353      0.942270
  C      -4.445709      5.509120      1.496036
  C      -6.089351      2.426140      7.315650
  C      -6.885338      3.621697      7.857243
  C      -8.389766      3.361556      7.847580
  C      -9.086887      3.441868      6.509059
  N      -8.434005      3.900598      5.445322
  C      -9.118616      4.014931      4.269332
  N     -10.374506      3.710138      4.046128
  C     -11.073773      3.217824      5.114349
  C     -12.431894      2.861136      4.937790
  C     -13.161494      2.375285      6.002913
  C     -12.564853      2.229831      7.277188
  C     -11.241413      2.567768      7.475186
  C     -10.463874      3.065734      6.399362
  H      -2.799068      2.220793      2.198495
  H      -4.432067      2.757415      2.628640
  H      -3.311305      0.142639      3.757638
  H      -3.958837      0.201535      2.124058
  H      -5.564979     -0.498211      4.087673
  H      -5.618971      1.227082      4.489288
  H      -8.397745      3.171964      1.532795
  H      -8.799612     -0.534933     -1.139450
  H      -7.780612     -2.819485     -1.137869
  H      -6.149397     -3.457707      0.631409
  H      -5.516095     -1.852500      2.391148
  H      -5.180492      6.590162      5.387057
  H      -4.206390      7.445479      6.606040
  H      -2.552535      8.102813      4.917744
  H      -4.182296      8.553661      4.402402
  H      -2.733336      7.594143      2.560630
  H      -2.622157      6.081078      3.439878
  H      -7.765927      6.831799      2.738164
  H      -6.636036      3.710455     -0.449039
  H      -4.477180      2.879597     -1.385793
  H      -2.314310      3.749215     -0.511281
  H      -2.278875      5.405323      1.321603
  H      -6.160320      1.585138      8.027436
  H      -6.548862      2.087641      6.376593
  H      -6.566671      3.844297      8.886814
  H      -6.657151      4.508587      7.249630
  H      -8.604488      2.376645      8.295124
  H      -8.891616      4.087609      8.510256
  H      -8.539071      4.406083      3.428415
  H     -12.869759      2.985547      3.946766
  H     -14.208870      2.101727      5.866234
  H     -13.158379      1.847402      8.108708
  H     -10.797510      2.451846      8.463845
  N      -5.651992      4.049442      4.898326
  H      -6.709167      4.094668      4.943198
97
Coordinates from ORCA-job orca E -6203.638222840684
  N      -3.034035      2.722548      4.215664
  Mo     -4.064409      3.778509      5.519487
  N      -4.683961      2.710140      7.056723
  C      -3.783266      2.361130      8.153163
  C      -2.368085      2.225862      7.615058
  N      -2.091584      3.364904      6.710882
  C      -1.086662      3.052651      5.665379
  C      -1.719694      2.194470      4.586184
  C      -1.762344      4.608386      7.443697
  C      -2.115873      5.800968      6.570926
  N      -3.434664      5.585835      5.974449
  H      -1.059476      2.182184      3.700744
  H      -1.803083      1.144970      4.924497
  H      -0.765818      4.006778      5.225978
  H      -0.200120      2.563200      6.103987
  H      -2.133449      6.713649      7.190704
  H      -1.349208      5.969327      5.792456
  H      -2.380714      4.631757      8.351104
  H      -0.701399      4.617198      7.747604
  H      -4.091949      1.402835      8.603632
  H      -3.831798      3.118019      8.959254
  H      -2.295946      1.303996      7.022415
  H      -1.621901      2.173849      8.426073
  C      -3.545412      2.154385      2.961607
  C      -3.951321      0.674785      3.065059
  C      -5.362107      0.455012      3.652105
  C      -6.431061      0.683972      2.619001
  N      -7.072682      1.846768      2.636565
  C      -7.983022      2.073762      1.647709
  N      -8.309271      1.272999      0.654971
  C      -7.677659      0.060711      0.625549
  C      -7.994220     -0.856165     -0.406720
  C      -7.371531     -2.085931     -0.453054
  C      -6.415651     -2.446463      0.526124
  C      -6.087685     -1.570590      1.541008
  C      -6.707878     -0.297157      1.614169
  C      -4.153888      6.830885      5.675399
  C      -3.518893      7.671943      4.558559
  C      -3.314368      6.916133      3.247131
  C      -4.575436      6.443806      2.567703
  N      -5.735155      6.926483      2.991730
  C      -6.866450      6.445840      2.409351
  N      -6.961012      5.517813      1.479545
  C      -5.777350      5.030751      0.995195
  C      -5.798934      4.057571     -0.033891
  C      -4.614741      3.581633     -0.558115
  C      -3.371357      4.058401     -0.081236
  C      -3.322514      4.993543      0.933068
  C      -4.521580      5.492169      1.500285
  C      -6.103100      2.423729      7.301327
  C      -6.884955      3.621291      7.859892
  C      -8.393318      3.383902      7.851900
  C      -9.093907      3.494336      6.517368
  N      -8.438568      3.959255      5.458046
  C      -9.125212      4.099431      4.286133
  N     -10.386233      3.815337      4.063510
  C     -11.089416      3.319990      5.127437
  C     -12.453630      2.986612      4.951567
  C     -13.186381      2.497495      6.012969
  C     -12.587124      2.325968      7.282730
  C     -11.257921      2.640916      7.480067
  C     -10.476882      3.141348      6.407819
  H      -2.755689      2.259686      2.197634
  H      -4.402231      2.753345      2.627407
  H      -3.212879      0.126523      3.668598
  H      -3.905313      0.236150      2.056640
  H      -5.437848     -0.568040      4.048229
  H      -5.533086      1.145480      4.489700
  H      -8.485360      3.044199      1.682491
  H      -8.739037     -0.558428     -1.145874
  H      -7.618179     -2.792278     -1.247378
  H      -5.938312     -3.426277      0.477129
  H      -5.352128     -1.862904      2.291114
  H      -5.179874      6.577331      5.392445
  H      -4.194387      7.438595      6.597992
  H      -2.546661      8.069965      4.888229
  H      -4.178250      8.536635      4.394338
  H      -2.760949      7.556223      2.538165
  H      -2.664561      6.040940      3.415545
  H      -7.803574      6.875456      2.778315
  H      -6.766485      3.714676     -0.401525
  H      -4.635432      2.838833     -1.357371
  H      -2.446305      3.682656     -0.521397
  H      -2.359222      5.353953      1.295490
  H      -6.182561      1.575076      8.003088
  H      -6.562997      2.101011      6.357002
  H      -6.560965      3.825466      8.891586
  H      -6.646546      4.513839      7.264248
  H      -8.620559      2.395682      8.285868
  H      -8.882552      4.107216      8.526709
  H      -8.541967      4.489959      3.447411
  H     -12.893229      3.131271      3.964068
  H     -14.238206      2.241307      5.876735
  H     -13.183275      1.941617      8.111499
  H     -10.812456      2.505233      8.465460
  N      -5.644796      4.039683      4.885062
  H      -6.702501      4.088419      4.930422
97
Coordinates from ORCA-job orca E -6203.638188543794
  N      -3.035721      2.714740      4.220864
  Mo     -4.062332      3.781144      5.519125
  N      -4.689752      2.719869      7.058934
  C      -3.791289      2.369733      8.156871
  C      -2.376208      2.228191      7.620886
  N      -2.094312      3.363929      6.714807
  C      -1.088905      3.046300      5.671616
  C      -1.722310      2.186326      4.593606
  C      -1.762454      4.607853      7.445969
  C      -2.110259      5.800555      6.571419
  N      -3.426664      5.587913      5.969064
  H      -1.060990      2.172086      3.709019
  H      -1.806568      1.137325      4.933542
  H      -0.765490      3.998754      5.230107
  H      -0.203969      2.556135      6.112725
  H      -2.128896      6.713246      7.191154
  H      -1.340046      5.967847      5.796086
  H      -2.382866      4.634640      8.351937
  H      -0.702280      4.613815      7.752382
  H      -4.103971      1.413520      8.608981
  H      -3.837754      3.128684      8.961268
  H      -2.306355      1.304906      7.030139
  H      -1.631446      2.175380      8.433187
  C      -3.549766      2.139394      2.971500
  C      -3.969767      0.664420      3.089387
  C      -5.388542      0.466388      3.665043
  C      -6.444335      0.700013      2.619640
  N      -7.064653      1.874559      2.615980
  C      -7.964010      2.104487      1.617683
  N      -8.298673      1.295317      0.634568
  C      -7.687352      0.072400      0.625464
  C      -8.012861     -0.852323     -0.396956
  C      -7.409929     -2.092544     -0.424089
  C      -6.465506     -2.455799      0.564986
  C      -6.129576     -1.572658      1.570964
  C      -6.729636     -0.288645      1.624625
  C      -4.140026      6.835233      5.664028
  C      -3.492775      7.676297      4.553735
  C      -3.280484      6.924277      3.241451
  C      -4.538261      6.463128      2.548405
  N      -5.699011      6.946070      2.969011
  C      -6.827804      6.476766      2.372561
  N      -6.919001      5.560497      1.430861
  C      -5.733676      5.073757      0.950361
  C      -5.751561      4.112882     -0.090186
  C      -4.565366      3.638933     -0.611876
  C      -3.323613      4.105334     -0.120121
  C      -3.278704      5.027154      0.906479
  C      -4.479991      5.523468      1.470880
  C      -6.108942      2.431913      7.301184
  C      -6.898126      3.628227      7.851912
  C      -8.404356      3.377411      7.852735
  C      -9.113584      3.467756      6.521511
  N      -8.469028      3.928260      5.453746
  C      -9.164648      4.052410      4.285399
  N     -10.424722      3.756628      4.073634
  C     -11.116502      3.263866      5.146267
  C     -12.478792      2.917199      4.982181
  C     -13.200293      2.430551      6.052387
  C     -12.591239      2.274423      7.319472
  C     -11.263608      2.602556      7.505402
  C     -10.494025      3.101039      6.423952
  H      -2.757270      2.229355      2.208722
  H      -4.400057      2.742619      2.628582
  H      -3.243221      0.118056      3.708951
  H      -3.917658      0.210511      2.088146
  H      -5.480350     -0.552436      4.068474
  H      -5.558134      1.165909      4.495188
  H      -8.447538      3.084775      1.634768
  H      -8.748343     -0.551967     -1.144356
  H      -7.663696     -2.804851     -1.210832
  H      -6.003409     -3.443468      0.530563
  H      -5.403042     -1.867101      2.329021
  H      -5.164703      6.585567      5.372933
  H      -4.185597      7.442893      6.586446
  H      -2.522061      8.070602      4.891945
  H      -4.148185      8.543523      4.386616
  H      -2.717284      7.564679      2.540414
  H      -2.636803      6.044930      3.411497
  H      -7.765903      6.905719      2.739687
  H      -6.717821      3.777961     -0.468696
  H      -4.582270      2.905721     -1.419939
  H      -2.396855      3.730866     -0.557784
  H      -2.316806      5.379440      1.280450
  H      -6.186795      1.586233      8.006629
  H      -6.566408      2.102709      6.357898
  H      -6.572441      3.843970      8.880707
  H      -6.669124      4.517235      7.247531
  H      -8.620801      2.391910      8.298084
  H      -8.896438      4.103508      8.522544
  H      -8.590992      4.443641      3.440508
  H     -12.926167      3.049948      3.996500
  H     -14.250796      2.164448      5.925340
  H     -13.178542      1.891469      8.155187
  H     -10.810318      2.478615      8.488800
  N      -5.639317      4.045902      4.879202
  H      -6.696906      4.097507      4.917140
97
Coordinates from ORCA-job orca E -6203.638120089299
  N      -3.046824      2.716165      4.218979
  Mo     -4.064535      3.776975      5.528564
  N      -4.675857      2.711555      7.072674
  C      -3.767379      2.358721      8.160926
  C      -2.356853      2.224277      7.612130
  N      -2.085788      3.362692      6.706573
  C      -1.088710      3.051114      5.654113
  C      -1.728169      2.191832      4.578709
  C      -1.751971      4.605531      7.438442
  C      -2.110472      5.800555      6.571604
  N      -3.429557      5.584769      5.976390
  H      -1.074019      2.184140      3.688712
  H      -1.805251      1.141256      4.915494
  H      -0.772082      4.005899      5.212412
  H      -0.198295      2.562764      6.086125
  H      -2.129558      6.709611      7.196626
  H      -1.346319      5.976005      5.791965
  H      -2.365757      4.627880      8.349125
  H      -0.689684      4.614085      7.737237
  H      -4.072815      1.398456      8.609582
  H      -3.809973      3.112747      8.970294
  H      -2.288211      1.302891      7.018200
  H      -1.605703      2.171478      8.418622
  C      -3.571352      2.139520      2.974882
  C      -3.987617      0.663374      3.099655
  C      -5.403082      0.466828      3.684193
  C      -6.463806      0.695464      2.642653
  N      -7.076906      1.873915      2.627830
  C      -7.983649      2.095994      1.634187
  N      -8.332219      1.275132      0.665603
  C      -7.725622      0.050046      0.666107
  C      -8.063631     -0.885111     -0.342748
  C      -7.465050     -2.127607     -0.361739
  C      -6.512579     -2.482457      0.622473
  C      -6.164996     -1.589275      1.615615
  C      -6.760312     -0.302821      1.660691
  C      -4.150559      6.830844      5.682425
  C      -3.512264      7.682904      4.574560
  C      -3.300880      6.940403      3.256785
  C      -4.557783      6.472218      2.567471
  N      -5.721272      6.934791      3.002950
  C      -6.848324      6.458082      2.408876
  N      -6.934608      5.553238      1.455755
  C      -5.746841      5.088733      0.959703
  C      -5.759874      4.141515     -0.093403
  C      -4.571389      3.691374     -0.631334
  C      -3.332162      4.167782     -0.142228
  C      -3.291922      5.075007      0.897496
  C      -4.495341      5.547683      1.477380
  C      -6.092204      2.419936      7.322717
  C      -6.884331      3.616439      7.867492
  C      -8.389710      3.366785      7.846437
  C      -9.072721      3.459491      6.502421
  N      -8.402815      3.915671      5.448398
  C      -9.073059      4.043237      4.265802
  N     -10.330048      3.754585      4.027690
  C     -11.046645      3.264653      5.085529
  C     -12.406706      2.924642      4.892340
  C     -13.153298      2.441371      5.946796
  C     -12.572097      2.281579      7.226505
  C     -11.247100      2.603091      7.440655
  C     -10.452404      3.098345      6.376078
  H      -2.786076      2.229763      2.205038
  H      -4.426064      2.739890      2.638817
  H      -3.257224      0.122413      3.719644
  H      -3.938977      0.203097      2.101297
  H      -5.493004     -0.550069      4.092668
  H      -5.566721      1.170264      4.512148
  H      -8.459532      3.079916      1.640628
  H      -8.804874     -0.590472     -1.086688
  H      -7.728524     -2.847915     -1.137961
  H      -6.053187     -3.471636      0.594536
  H      -5.432006     -1.878170      2.369626
  H      -5.175389      6.578200      5.394703
  H      -4.194875      7.432398      6.608873
  H      -2.542835      8.080798      4.911551
  H      -4.174140      8.546802      4.415733
  H      -2.747515      7.589496      2.555828
  H      -2.647820      6.066551      3.418818
  H      -7.789082      6.869682      2.788775
  H      -6.724599      3.797841     -0.468137
  H      -4.584156      2.969125     -1.449216
  H      -2.403841      3.811324     -0.591533
  H      -2.332056      5.434544      1.269618
  H      -6.166188      1.576758      8.031565
  H      -6.551232      2.085617      6.382052
  H      -6.570248      3.830739      8.900246
  H      -6.647253      4.505299      7.266091
  H      -8.615145      2.381382      8.287412
  H      -8.891529      4.094001      8.507911
  H      -8.481102      4.436137      3.434547
  H     -12.832373      3.059750      3.897389
  H     -14.202282      2.181003      5.797405
  H     -13.178881      1.901102      8.049312
  H     -10.815148      2.476306      8.433300
  N      -5.646888      4.038044      4.900711
  H      -6.703907      4.085557      4.943818
97
Coordinates from ORCA-job orca E -6203.638237508613
  N      -3.049012      2.736230      4.207141
  Mo     -4.069868      3.789705      5.520319
  N      -4.680896      2.717073      7.058550
  C      -3.773010      2.362433      8.147106
  C      -2.361307      2.230884      7.599213
  N      -2.091029      3.373789      6.698341
  C      -1.092463      3.067943      5.644995
  C      -1.729807      2.212305      4.565805
  C      -1.759151      4.614260      7.435074
  C      -2.118326      5.810980      6.570535
  N      -3.438016      5.596203      5.976241
  H      -1.075391      2.208105      3.675966
  H      -1.805834      1.160450      4.898693
  H      -0.777228      4.024863      5.207382
  H      -0.201583      2.579282      6.075637
  H      -2.136574      6.719645      7.196205
  H      -1.354429      5.986511      5.790824
  H      -2.372944      4.632781      8.345746
  H      -0.696759      4.622785      7.733784
  H      -4.077947      1.401066      8.593614
  H      -3.817103      3.114429      8.958110
  H      -2.291849      1.311795      7.001925
  H      -1.610275      2.175758      8.405582
  C      -3.572066      2.163184      2.960313
  C      -3.989113      0.687254      3.078780
  C      -5.405690      0.485745      3.658459
  C      -6.465025      0.716083      2.615915
  N      -7.085017      1.890774      2.610041
  C      -7.988122      2.116967      1.614324
  N      -8.327488      1.303612      0.636240
  C      -7.716655      0.080404      0.629750
  C      -8.046739     -0.848667     -0.387280
  C      -7.443626     -2.088812     -0.412161
  C      -6.494454     -2.447721      0.574019
  C      -6.154238     -1.560421      1.574868
  C      -6.754514     -0.276472      1.626117
  C      -4.156612      6.841906      5.677746
  C      -3.515485      7.685779      4.566204
  C      -3.292993      6.929256      3.258103
  C      -4.543143      6.445638      2.566540
  N      -5.711268      6.917957      2.978886
  C      -6.832158      6.428559      2.383551
  N      -6.908854      5.502137      1.450591
  C      -5.716074      5.025106      0.978879
  C      -5.718356      4.053776     -0.052214
  C      -4.524582      3.588187     -0.563961
  C      -3.290376      4.072838     -0.071044
  C      -3.260466      5.006076      0.945720
  C      -4.469804      5.495230      1.499252
  C      -6.097793      2.424909      7.307467
  C      -6.887164      3.620118      7.859822
  C      -8.393514      3.370986      7.852065
  C      -9.093852      3.467265      6.516311
  N      -8.441540      3.931945      5.454927
  C      -9.128774      4.061216      4.282121
  N     -10.387251      3.766109      4.060050
  C     -11.086623      3.268957      5.125759
  C     -12.447716      2.922981      4.950425
  C     -13.177062      2.432335      6.013482
  C     -12.577335      2.271523      7.284429
  C     -11.251058      2.598846      7.481266
  C     -10.473583      3.101293      6.407391
  H      -2.785854      2.256101      2.191385
  H      -4.426183      2.765814      2.625948
  H      -3.259617      0.142659      3.696479
  H      -3.938753      0.233181      2.077464
  H      -5.493726     -0.532965      4.062926
  H      -5.574768      1.185372      4.488727
  H      -8.470000      3.098151      1.628570
  H      -8.785572     -0.551385     -1.132592
  H      -7.700665     -2.804361     -1.194879
  H      -6.032060     -3.435366      0.541567
  H      -5.423936     -1.851744      2.330484
  H      -5.180961      6.588750      5.388815
  H      -4.201927      7.447406      6.601597
  H      -2.548933      8.089670      4.905016
  H      -4.178379      8.546395      4.394701
  H      -2.737526      7.572063      2.553166
  H      -2.637886      6.059710      3.434962
  H      -7.776729      6.849729      2.743113
  H      -6.679013      3.704128     -0.431497
  H      -4.529860      2.847210     -1.365091
  H      -2.357496      3.704428     -0.500771
  H      -2.304261      5.372769      1.320299
  H      -6.171679      1.578972      8.013079
  H      -6.557820      2.095136      6.365568
  H      -6.565059      3.831982      8.890572
  H      -6.654931      4.510976      7.259369
  H      -8.613691      2.384090      8.292571
  H      -8.888578      4.095259      8.521662
  H      -8.548918      4.455744      3.442959
  H     -12.887874      3.059423      3.962000
  H     -14.226604      2.166730      5.877702
  H     -13.170767      1.885626      8.114426
  H     -10.805009      2.471267      8.467501
  N      -5.653304      4.051292      4.894836
  H      -6.710309      4.097990      4.942136
97
Coordinates from ORCA-job orca E -6203.638202682244
  N      -3.029948      2.709265      4.221635
  Mo     -4.058580      3.773312      5.520112
  N      -4.681728      2.712924      7.062017
  C      -3.781114      2.363324      8.158310
  C      -2.366053      2.225594      7.620629
  N      -2.087659      3.361985      6.714038
  C      -1.082636      3.046528      5.669847
  C      -1.714855      2.184198      4.593230
  C      -1.758152      4.606904      7.444054
  C      -2.110506      5.798473      6.569420
  N      -3.427309      5.581825      5.969327
  H      -1.054572      2.171277      3.707822
  H      -1.796141      1.135209      4.933750
  H      -0.762391      3.999440      5.227204
  H      -0.195749      2.559128      6.110057
  H      -2.131100      6.710979      7.189411
  H      -1.341948      5.968220      5.793042
  H      -2.377271      4.632517      8.350924
  H      -0.697537      4.615856      7.749035
  H      -4.090741      1.405450      8.609092
  H      -3.828864      3.120487      8.964254
  H      -2.294434      1.302427      7.029903
  H      -1.620449      2.174344      8.432269
  C      -3.545455      2.130348      2.974390
  C      -3.975430      0.658824      3.099153
  C      -5.400118      0.473809      3.664322
  C      -6.445889      0.706854      2.608743
  N      -7.054398      1.887352      2.588520
  C      -7.942834      2.116516      1.580449
  N      -8.277575      1.301020      0.602538
  C      -7.678803      0.071780      0.610727
  C      -8.005085     -0.859938     -0.405123
  C      -7.414059     -2.106097     -0.415171
  C      -6.481139     -2.468617      0.585143
  C      -6.144787     -1.578831      1.585091
  C      -6.732925     -0.288758      1.621300
  C      -4.148940      6.826680      5.673818
  C      -3.513939      7.676504      4.563020
  C      -3.304299      6.930830      3.246671
  C      -4.562184      6.455963      2.563335
  N      -5.725395      6.921964      2.996250
  C      -6.853280      6.439586      2.408517
  N      -6.940975      5.525716      1.464248
  C      -5.753837      5.056823      0.970689
  C      -5.768206      4.100804     -0.074505
  C      -4.580553      3.645898     -0.609688
  C      -3.340765      4.126191     -0.126761
  C      -3.298842      5.043375      0.904067
  C      -4.501473      5.521162      1.481572
  C      -6.101256      2.428802      7.307381
  C      -6.886684      3.629693      7.853800
  C      -8.394203      3.385863      7.849699
  C      -9.098395      3.479956      6.515740
  N      -8.449496      3.942608      5.451444
  C      -9.139645      4.068563      4.279933
  N     -10.398626      3.772524      4.062153
  C     -11.095219      3.278984      5.131349
  C     -12.456921      2.932985      4.960820
  C     -13.183499      2.445767      6.027348
  C     -12.580285      2.288459      7.297082
  C     -11.253308      2.615741      7.489234
  C     -10.478642      3.114701      6.411735
  H      -2.751699      2.211986      2.212125
  H      -4.391948      2.736806      2.627961
  H      -3.257196      0.112414      3.728314
  H      -3.918016      0.197669      2.101430
  H      -5.501922     -0.541119      4.075057
  H      -5.572358      1.180917      4.487590
  H      -8.415612      3.102324      1.583567
  H      -8.731377     -0.559751     -1.161520
  H      -7.668153     -2.823646     -1.197010
  H      -6.028321     -3.460995      0.564407
  H      -5.427132     -1.872972      2.351671
  H      -5.173739      6.572164      5.387567
  H      -4.192863      7.429576      6.599425
  H      -2.543989      8.076125      4.897241
  H      -4.176316      8.539744      4.403093
  H      -2.754994      7.579409      2.542199
  H      -2.648837      6.058790      3.409360
  H      -7.793611      6.854870      2.785641
  H      -6.733286      3.754902     -0.445862
  H      -4.595430      2.917216     -1.421951
  H      -2.413086      3.766758     -0.574923
  H      -2.338348      5.406418      1.271133
  H      -6.180694      1.586643      8.016867
  H      -6.560225      2.096452      6.365918
  H      -6.563055      3.845187      8.883316
  H      -6.651644      4.517129      7.249498
  H      -8.616698      2.401228      8.294073
  H      -8.885201      4.113868      8.518252
  H      -8.561151      4.457795      3.437290
  H     -12.899744      3.066640      3.973218
  H     -14.233515      2.180161      5.895253
  H     -13.171542      1.905275      8.129881
  H     -10.804572      2.490794      8.474584
  N      -5.636951      4.032455      4.880739
  H      -6.695312      4.081026      4.920897
97
Coordinates from ORCA-job orca E -6203.638252395355
  N      -3.044348      2.724794      4.214013
  Mo     -4.064816      3.784031      5.522776
  N      -4.679672      2.717323      7.064198
  C      -3.773040      2.362745      8.153721
  C      -2.361265      2.227822      7.607390
  N      -2.088149      3.367919      6.704273
  C      -1.088972      3.057792      5.653036
  C      -1.726392      2.199941      4.575522
  C      -1.755384      4.609535      7.438551
  C      -2.111838      5.805261      6.571624
  N      -3.430399      5.590909      5.974662
  H      -1.070862      2.192837      3.686542
  H      -1.804158      1.148968      4.910937
  H      -0.771908      4.013122      5.213088
  H      -0.199227      2.569051      6.085962
  H      -2.130864      6.714429      7.196533
  H      -1.346210      5.979784      5.793328
  H      -2.370490      4.630879      8.348304
  H      -0.693466      4.617278      7.738873
  H      -4.079813      1.402418      8.601263
  H      -3.816545      3.115950      8.963701
  H      -2.292478      1.307271      7.012227
  H      -1.611292      2.173338      8.414815
  C      -3.568214      2.147544      2.969625
  C      -3.996998      0.675532      3.097357
  C      -5.419569      0.491413      3.668326
  C      -6.468695      0.721282      2.615467
  N      -7.072278      1.904264      2.588867
  C      -7.966736      2.128643      1.584911
  N      -8.312179      1.305675      0.616981
  C      -7.717020      0.074826      0.630786
  C      -8.053579     -0.863741     -0.375345
  C      -7.465598     -2.111402     -0.380739
  C      -6.525534     -2.468460      0.614713
  C      -6.179635     -1.572164      1.605578
  C      -6.764567     -0.280527      1.636950
  C      -4.148342      6.837704      5.677644
  C      -3.504783      7.685982      4.570405
  C      -3.285713      6.937748      3.257136
  C      -4.538491      6.467490      2.561504
  N      -5.703737      6.942366      2.978870
  C      -6.827402      6.466453      2.377855
  N      -6.909396      5.551734      1.433909
  C      -5.719422      5.072887      0.957086
  C      -5.727246      4.113560     -0.085099
  C      -4.536109      3.646768     -0.602081
  C      -3.299102      4.118099     -0.103024
  C      -3.263983      5.038808      0.924928
  C      -4.470523      5.528867      1.483645
  C      -6.096967      2.427046      7.313377
  C      -6.888577      3.624737      7.857178
  C      -8.394303      3.372395      7.849565
  C      -9.092139      3.454900      6.511929
  N      -8.438044      3.910988      5.447996
  C      -9.121882      4.026517      4.271812
  N     -10.378979      3.726243      4.049134
  C     -11.080235      3.237818      5.117750
  C     -12.439857      2.886599      4.941778
  C     -13.171106      2.404317      6.007365
  C     -12.574692      2.256994      7.281512
  C     -11.249818      2.589510      7.479018
  C     -10.470531      3.083848      6.402682
  H      -2.779355      2.229460      2.202359
  H      -4.417067      2.753825      2.628744
  H      -3.276651      0.131275      3.726046
  H      -3.942621      0.211258      2.101008
  H      -5.519700     -0.522438      4.081933
  H      -5.588280      1.200693      4.490383
  H      -8.433794      3.117053      1.581634
  H      -8.784960     -0.567380     -1.128331
  H      -7.727679     -2.834187     -1.155105
  H      -6.074707     -3.461800      0.597398
  H      -5.456359     -1.862300      2.368394
  H      -5.172489      6.586250      5.386509
  H      -4.194525      7.440361      6.603309
  H      -2.536894      8.084750      4.911263
  H      -4.165133      8.549704      4.404559
  H      -2.726584      7.582748      2.557072
  H      -2.635420      6.063398      3.427739
  H      -7.769486      6.888816      2.742436
  H      -6.689953      3.773880     -0.468327
  H      -4.545364      2.915042     -1.411588
  H      -2.368320      3.748625     -0.536383
  H      -2.305742      5.394948      1.304454
  H      -6.171153      1.585621      8.024246
  H      -6.556068      2.090638      6.373398
  H      -6.567979      3.844150      8.886817
  H      -6.657232      4.511811      7.250968
  H      -8.613243      2.389139      8.298606
  H      -8.891793      4.101890      8.511714
  H      -8.540557      4.414533      3.430798
  H     -12.877459      3.012373      3.950806
  H     -14.219614      2.134930      5.871109
  H     -13.169557      1.877414      8.113395
  H     -10.806243      2.472348      8.467671
  N      -5.646067      4.045620      4.892183
  H      -6.704018      4.093226      4.934808
97
Coordinates from ORCA-job orca E -6203.638252724977
  N      -3.052236      2.735721      4.205713
  Mo     -4.070442      3.789676      5.520493
  N      -4.679103      2.717950      7.060654
  C      -3.768765      2.361978      8.146678
  C      -2.358239      2.230948      7.595827
  N      -2.089678      3.374123      6.695015
  C      -1.093083      3.068927      5.639768
  C      -1.731907      2.212926      4.561572
  C      -1.757117      4.614403      7.431766
  C      -2.118273      5.811788      6.568968
  N      -3.438029      5.596358      5.975109
  H      -1.079130      2.209914      3.670533
  H      -1.806246      1.160748      4.894019
  H      -0.779357      4.026149      5.201603
  H      -0.201017      2.580811      6.068565
  H      -2.137203      6.719445      7.196089
  H      -1.355117      5.989520      5.788984
  H      -2.369539      4.632081      8.343399
  H      -0.694316      4.623306      7.728956
  H      -4.072636      1.399998      8.592620
  H      -3.811159      3.112978      8.958744
  H      -2.289680      1.312165      6.997932
  H      -1.605774      2.175488      8.400858
  C      -3.579604      2.158802      2.962592
  C      -4.005670      0.686029      3.090679
  C      -5.426339      0.498353      3.665129
  C      -6.479060      0.728526      2.615914
  N      -7.085229      1.910270      2.594096
  C      -7.983519      2.135026      1.593670
  N      -8.330500      1.313591      0.625029
  C      -7.732811      0.083923      0.634061
  C      -8.070786     -0.853127     -0.373000
  C      -7.480094     -2.099466     -0.383181
  C      -6.535847     -2.456740      0.608249
  C      -6.188545     -1.561946      1.599971
  C      -6.776238     -0.271705      1.636227
  C      -4.158648      6.841639      5.679380
  C      -3.517601      7.691146      4.571916
  C      -3.287515      6.939487      3.262436
  C      -4.532754      6.449233      2.566940
  N      -5.705414      6.907596      2.982093
  C      -6.821321      6.412428      2.382054
  N      -6.888671      5.493819      1.440681
  C      -5.691208      5.031524      0.966241
  C      -5.683663      4.069579     -0.073571
  C      -4.485223      3.618562     -0.587553
  C      -3.255879      4.108825     -0.087950
  C      -3.235502      5.033015      0.937262
  C      -4.449791      5.507414      1.492830
  C      -6.095370      2.424907      7.312222
  C      -6.887349      3.620795      7.859506
  C      -8.393157      3.368447      7.851511
  C      -9.092490      3.457983      6.514897
  N      -8.441215      3.923873      5.453420
  C      -9.127299      4.047579      4.279343
  N     -10.384121      3.746426      4.056350
  C     -11.082499      3.248004      5.122202
  C     -12.441751      2.895532      4.945788
  C     -13.170300      2.403683      6.008848
  C     -12.571551      2.247942      7.280896
  C     -11.247015      2.581557      7.478799
  C     -10.470391      3.085417      6.404964
  H      -2.793611      2.242644      2.192549
  H      -4.430518      2.764217      2.625275
  H      -3.282678      0.142770      3.717220
  H      -3.953070      0.222403      2.093889
  H      -5.523335     -0.516480      4.077068
  H      -5.594223      1.205726      4.489030
  H      -8.452570      3.122544      1.594305
  H      -8.805321     -0.556675     -1.122865
  H      -7.743187     -2.821054     -1.158319
  H      -6.082910     -3.449065      0.587121
  H      -5.461979     -1.852103      2.359642
  H      -5.182021      6.587268      5.387960
  H      -4.206790      7.444006      6.605133
  H      -2.554024      8.098653      4.914684
  H      -4.184024      8.549112      4.400768
  H      -2.735248      7.588076      2.560270
  H      -2.626630      6.074165      3.438253
  H      -7.770042      6.821270      2.744867
  H      -6.640755      3.715186     -0.457425
  H      -4.482885      2.884699     -1.395186
  H      -2.319239      3.751567     -0.518929
  H      -2.283015      5.403947      1.317028
  H      -6.167143      1.582124      8.021740
  H      -6.555710      2.089550      6.372465
  H      -6.566478      3.837101      8.889714
  H      -6.656412      4.509874      7.255984
  H      -8.611649      2.382991      8.295950
  H      -8.890183      4.094573      8.517689
  H      -8.548233      4.444020      3.440706
  H     -12.881249      3.028094      3.956537
  H     -14.218499      2.133265      5.872234
  H     -13.164340      1.860980      8.110850
  H     -10.801641      2.457837      8.465842
  N      -5.654159      4.050162      4.895733
  H      -6.711879      4.095540      4.942129
97
Coordinates from ORCA-job orca E -6203.638262212148
  N      -3.044340      2.726523      4.214711
  Mo     -4.065113      3.784437      5.524362
  N      -4.678024      2.717488      7.066045
  C      -3.770749      2.364813      8.155757
  C      -2.359031      2.230062      7.608868
  N      -2.087034      3.369764      6.704660
  C      -1.088395      3.059188      5.652894
  C      -1.726518      2.201135      4.576068
  C      -1.754131      4.612133      7.437686
  C      -2.112139      5.806877      6.569921
  N      -3.431759      5.591664      5.975640
  H      -1.071403      2.192977      3.686796
  H      -1.804790      1.150420      4.912155
  H      -0.771547      4.014299      5.212421
  H      -0.198463      2.570530      6.085507
  H      -2.130026      6.716976      7.193510
  H      -1.347796      5.980145      5.790114
  H      -2.368135      4.633803      8.348152
  H      -0.691826      4.620624      7.736676
  H      -4.076852      1.405054      8.604911
  H      -3.814222      3.119178      8.964622
  H      -2.290271      1.309044      7.014452
  H      -1.608450      2.176623      8.415779
  C      -3.567460      2.151210      2.969020
  C      -3.996286      0.679093      3.093304
  C      -5.418747      0.492869      3.663742
  C      -6.468042      0.723651      2.611233
  N      -7.074061      1.905403      2.588270
  C      -7.967708      2.131492      1.584022
  N      -8.310295      1.311380      0.612713
  C      -7.713172      0.081403      0.623158
  C      -8.046923     -0.854534     -0.386331
  C      -7.456859     -2.101183     -0.394840
  C      -6.517453     -2.459917      0.600680
  C      -6.174188     -1.566170      1.594740
  C      -6.761364     -0.275628      1.629373
  C      -4.151181      6.837456      5.678733
  C      -3.511688      7.684256      4.568243
  C      -3.293390      6.933042      3.256481
  C      -4.546242      6.455674      2.565621
  N      -5.712332      6.926988      2.984754
  C      -6.835745      6.444389      2.388605
  N      -6.916631      5.526423      1.447708
  C      -5.726019      5.050880      0.969145
  C      -5.732867      4.088459     -0.070197
  C      -4.541348      3.624612     -0.588796
  C      -3.304884      4.102111     -0.094467
  C      -3.270555      5.026290      0.930399
  C      -4.477497      5.513534      1.490775
  C      -6.095233      2.427098      7.315863
  C      -6.885828      3.625605      7.859430
  C      -8.392114      3.376127      7.850341
  C      -9.089195      3.461378      6.512269
  N      -8.435107      3.920523      5.449588
  C      -9.118736      4.039224      4.273552
  N     -10.375718      3.739174      4.049861
  C     -11.077113      3.248032      5.117061
  C     -12.436769      2.897360      4.940063
  C     -13.168195      2.412570      6.004380
  C     -12.572023      2.262321      7.278285
  C     -11.247160      2.594275      7.476816
  C     -10.467613      3.090979      6.401751
  H      -2.778131      2.234755      2.202347
  H      -4.416021      2.758316      2.628761
  H      -3.275558      0.132769      3.719721
  H      -3.942451      0.218200      2.095306
  H      -5.517945     -0.521704      4.075839
  H      -5.588777      1.200736      4.486793
  H      -8.437368      3.118734      1.584308
  H      -8.777840     -0.557054     -1.139330
  H      -7.716714     -2.821940     -1.171835
  H      -6.065110     -3.452525      0.580870
  H      -5.451435     -1.857353      2.357640
  H      -5.175789      6.584455      5.390519
  H      -4.195683      7.441501      6.603580
  H      -2.543980      8.086161      4.906085
  H      -4.174200      8.546109      4.401437
  H      -2.738437      7.578138      2.553218
  H      -2.639546      6.061462      3.427747
  H      -7.778584      6.863795      2.754675
  H      -6.695212      3.744090     -0.450084
  H      -4.550144      2.890421     -1.396107
  H      -2.373816      3.734898     -0.529117
  H      -2.312651      5.387095      1.306344
  H      -6.169419      1.586127      8.027277
  H      -6.554486      2.090293      6.376078
  H      -6.565778      3.843855      8.889481
  H      -6.652609      4.512832      7.254131
  H      -8.613036      2.392834      8.298369
  H      -8.888764      4.105815      8.512881
  H      -8.537010      4.428850      3.433531
  H     -12.874211      3.025585      3.949337
  H     -14.216671      2.143461      5.867287
  H     -13.167076      1.880943      8.109211
  H     -10.803856      2.474908      8.465318
  N      -5.647345      4.044760      4.895530
  H      -6.705223      4.091400      4.940513
97
Coordinates from ORCA-job orca E -6203.638261868487
  N      -3.048842      2.728235      4.210396
  Mo     -4.067822      3.785210      5.522119
  N      -4.678604      2.717564      7.064545
  C      -3.769017      2.361987      8.151325
  C      -2.358281      2.228961      7.601643
  N      -2.088129      3.370369      6.699269
  C      -1.090844      3.062517      5.645576
  C      -1.729410      2.204847      4.568564
  C      -1.755563      4.611621      7.434199
  C      -2.115274      5.807901      6.569265
  N      -3.434450      5.592376      5.974095
  H      -1.075782      2.199584      3.678172
  H      -1.805041      1.153370      4.902957
  H      -0.776051      4.018664      5.205791
  H      -0.199486      2.574564      6.076053
  H      -2.134595      6.716296      7.195306
  H      -1.351125      5.984450      5.789976
  H      -2.368881      4.631130      8.345192
  H      -0.693063      4.620470      7.732466
  H      -4.073886      1.400730      8.598162
  H      -3.811250      3.113873      8.962591
  H      -2.289951      1.309148      7.005282
  H      -1.606511      2.174174      8.407384
  C      -3.575929      2.149335      2.968076
  C      -4.010424      0.679373      3.100632
  C      -5.435778      0.502861      3.667067
  C      -6.480347      0.732291      2.609600
  N      -7.076640      1.918714      2.574138
  C      -7.967341      2.142365      1.566724
  N      -8.315732      1.315379      0.603284
  C      -7.727837      0.081118      0.625999
  C      -8.067622     -0.861669     -0.375082
  C      -7.486434     -2.112518     -0.371841
  C      -6.550183     -2.468717      0.627524
  C      -6.201480     -1.568477      1.613819
  C      -6.779577     -0.273604      1.636371
  C      -4.154763      6.838236      5.679221
  C      -3.511985      7.690332      4.574514
  C      -3.283986      6.943604      3.261921
  C      -4.530925      6.463311      2.562697
  N      -5.701369      6.928012      2.977022
  C      -6.819176      6.443639      2.371753
  N      -6.890586      5.530399      1.425529
  C      -5.695227      5.061691      0.952130
  C      -5.691710      4.104496     -0.092084
  C      -4.495098      3.647357     -0.605019
  C      -3.263624      4.126362     -0.099701
  C      -3.239467      5.045555      0.929906
  C      -4.451841      5.526079      1.484342
  C      -6.095360      2.426898      7.317031
  C      -6.887387      3.625529      7.858487
  C      -8.393215      3.372854      7.852127
  C      -9.092610      3.452993      6.515026
  N      -8.441702      3.912609      5.450631
  C      -9.126834      4.025869      4.274926
  N     -10.382827      3.720419      4.053300
  C     -11.081106      3.228889      5.122450
  C     -12.439528      2.872486      4.947625
  C     -13.167986      2.387161      6.013746
  C     -12.569910      2.241846      7.287341
  C     -11.246125      2.579307      7.483734
  C     -10.469671      3.076850      6.406836
  H      -2.787562      2.226221      2.199826
  H      -4.422889      2.757734      2.626259
  H      -3.294349      0.135464      3.734504
  H      -3.954143      0.210254      2.106630
  H      -5.541100     -0.508636      4.085057
  H      -5.605118      1.216645      4.485134
  H      -8.427800      3.133903      1.556272
  H      -8.795787     -0.565795     -1.131367
  H      -7.750903     -2.838466     -1.142425
  H      -6.104588     -3.464518      0.616906
  H      -5.481129     -1.857920      2.379663
  H      -5.177889      6.584819      5.386214
  H      -4.203615      7.438750      6.606157
  H      -2.547404      8.094146      4.918818
  H      -4.176321      8.550599      4.406711
  H      -2.727933      7.592721      2.563229
  H      -2.627470      6.074332      3.434566
  H      -7.765915      6.857297      2.734276
  H      -6.650308      3.758660     -0.480063
  H      -4.495797      2.917314     -1.416119
  H      -2.328380      3.764305     -0.529691
  H      -2.285388      5.407762      1.314116
  H      -6.167613      1.587821      8.030819
  H      -6.555719      2.086698      6.379004
  H      -6.566483      3.846934      8.887598
  H      -6.656521      4.511687      7.250820
  H      -8.611477      2.390396      8.303218
  H      -8.890330      4.103368      8.513449
  H      -8.547313      4.415594      3.433497
  H     -12.878494      2.996820      3.957076
  H     -14.215579      2.113806      5.878334
  H     -13.162599      1.859889      8.119684
  H     -10.801262      2.463645      8.471982
  N      -5.650346      4.044704      4.893999
  H      -6.708911      4.090107      4.938431
97
Coordinates from ORCA-job orca E -6203.638265958713
  N      -3.047547      2.728814      4.211947
  Mo     -4.066559      3.786102      5.523449
  N      -4.678106      2.718741      7.065575
  C      -3.769357      2.364526      8.153562
  C      -2.358379      2.230019      7.604736
  N      -2.087202      3.370405      6.701252
  C      -1.089859      3.060694      5.648064
  C      -1.729211      2.203389      4.571291
  C      -1.753602      4.612113      7.435073
  C      -2.112504      5.807776      6.568954
  N      -3.432363      5.592950      5.975094
  H      -1.075131      2.196120      3.681256
  H      -1.806914      1.152340      4.906551
  H      -0.773632      4.016186      5.207918
  H      -0.199352      2.571766      6.079188
  H      -2.130271      6.717082      7.193707
  H      -1.348669      5.982255      5.788900
  H      -2.366747      4.632864      8.346143
  H      -0.691029      4.620402      7.733096
  H      -4.075031      1.404277      8.601961
  H      -3.811565      3.117922      8.963417
  H      -2.290463      1.309524      7.009398
  H      -1.606879      2.175689      8.410742
  C      -3.573302      2.152209      2.967992
  C      -4.005429      0.681300      3.096296
  C      -5.429063      0.500179      3.665562
  C      -6.476584      0.729967      2.611077
  N      -7.077840      1.914032      2.581951
  C      -7.970781      2.138548      1.576699
  N      -8.316844      1.314709      0.609776
  C      -7.724207      0.082627      0.626261
  C      -8.061572     -0.857047     -0.378540
  C      -7.475792     -2.105751     -0.381254
  C      -6.537211     -2.462868      0.615602
  C      -6.190653     -1.565576      1.605325
  C      -6.773442     -0.272914      1.633989
  C      -4.152135      6.838878      5.679602
  C      -3.511464      7.688278      4.571769
  C      -3.287699      6.938901      3.259935
  C      -4.537140      6.457910      2.565532
  N      -5.706072      6.923337      2.983313
  C      -6.826141      6.437730      2.383252
  N      -6.901069      5.522547      1.439158
  C      -5.707444      5.052943      0.962258
  C      -5.707903      4.093586     -0.079946
  C      -4.513274      3.635283     -0.596366
  C      -3.279906      4.115454     -0.096868
  C      -3.251809      5.036880      0.930651
  C      -4.462065      5.518503      1.488750
  C      -6.094979      2.427697      7.316905
  C      -6.886974      3.626294      7.858386
  C      -8.392982      3.374852      7.850267
  C      -9.090731      3.456005      6.512342
  N      -8.438203      3.915384      5.448827
  C      -9.122179      4.030476      4.272640
  N     -10.378410      3.726907      4.049684
  C     -11.078296      3.235473      5.117776
  C     -12.437061      2.881045      4.941521
  C     -13.167088      2.395947      6.006662
  C     -12.570341      2.249028      7.280688
  C     -11.246291      2.584613      7.478507
  C     -10.468181      3.081764      6.402602
  H      -2.784668      2.232310      2.200282
  H      -4.420904      2.760390      2.627282
  H      -3.286786      0.135731      3.725790
  H      -3.951218      0.216587      2.100100
  H      -5.531109     -0.512687      4.081085
  H      -5.598406      1.211367      4.485890
  H      -8.435801      3.127986      1.571643
  H      -8.791675     -0.560662     -1.132758
  H      -7.738426     -2.829344     -1.154675
  H      -6.088120     -3.457032      0.600273
  H      -5.468503     -1.855540      2.369266
  H      -5.176120      6.585696      5.389323
  H      -4.198474      7.441167      6.605513
  H      -2.545616      8.092038      4.912647
  H      -4.175517      8.548779      4.404084
  H      -2.733259      7.586456      2.558525
  H      -2.631309      6.069428      3.432062
  H      -7.771549      6.851971      2.748567
  H      -6.667936      3.746953     -0.463617
  H      -4.517118      2.903398     -1.405797
  H      -2.346296      3.752502     -0.529648
  H      -2.296261      5.399881      1.310448
  H      -6.167775      1.588248      8.030212
  H      -6.554528      2.088052      6.378275
  H      -6.566993      3.846789      8.887977
  H      -6.654992      4.512756      7.251530
  H      -8.612507      2.392455      8.300878
  H      -8.890274      4.105625      8.511156
  H      -8.541508      4.420526      3.432152
  H     -12.874994      3.006706      3.950682
  H     -14.214912      2.124033      5.870136
  H     -13.164291      1.867343      8.112260
  H     -10.802519      2.467792      8.467103
  N      -5.649018      4.046706      4.895544
  H      -6.707323      4.092840      4.940671
97
Coordinates from ORCA-job orca E -6203.638266597658
  N      -3.049237      2.729949      4.211325
  Mo     -4.067644      3.786282      5.524081
  N      -4.677374      2.718344      7.066538
  C      -3.767341      2.363997      8.153449
  C      -2.356823      2.230325      7.603201
  N      -2.087058      3.371296      6.700028
  C      -1.090460      3.062714      5.645798
  C      -1.730163      2.205413      4.569220
  C      -1.753643      4.612895      7.434134
  C      -2.113979      5.808713      6.568815
  N      -3.434082      5.593350      5.975711
  H      -1.076886      2.199059      3.678589
  H      -1.806699      1.154120      4.904016
  H      -0.775366      4.018636      5.205770
  H      -0.199198      2.574246      6.075880
  H      -2.131889      6.717749      7.193959
  H      -1.350762      5.984012      5.788332
  H      -2.366036      4.632827      8.345724
  H      -0.690824      4.621727      7.731268
  H      -4.072177      1.403492      8.601847
  H      -3.808985      3.117102      8.963604
  H      -2.289061      1.310140      7.007366
  H      -1.604515      2.175982      8.408453
  C      -3.576035      2.152855      2.968029
  C      -4.009839      0.682542      3.097761
  C      -5.434636      0.503688      3.664802
  C      -6.480060      0.733064      2.608167
  N      -7.078666      1.918362      2.575397
  C      -7.969612      2.142570      1.568321
  N      -8.316247      1.317160      0.602944
  C      -7.726288      0.083825      0.623120
  C      -8.064303     -0.857478     -0.379925
  C      -7.480934     -2.107320     -0.379098
  C      -6.544188     -2.463997      0.619642
  C      -6.197115     -1.565169      1.607787
  C      -6.777516     -0.271361      1.632864
  C      -4.154351      6.839029      5.680409
  C      -3.513464      7.688988      4.573128
  C      -3.287611      6.939736      3.261570
  C      -4.535823      6.458044      2.565393
  N      -5.705531      6.923728      2.980704
  C      -6.824465      6.438097      2.378536
  N      -6.897622      5.522891      1.434343
  C      -5.703116      5.052822      0.960127
  C      -5.701631      4.093204     -0.081835
  C      -4.506051      3.634206     -0.595387
  C      -3.273598      4.113854     -0.093130
  C      -3.247416      5.035681      0.934079
  C      -4.458728      5.518118      1.489192
  C      -6.093929      2.427077      7.319301
  C      -6.885866      3.625934      7.860295
  C      -8.391913      3.374732      7.851980
  C      -9.089321      3.455215      6.513824
  N      -8.436948      3.915379      5.450541
  C      -9.120581      4.029815      4.274081
  N     -10.376424      3.725000      4.050699
  C     -11.076176      3.232803      5.118524
  C     -12.434532      2.877043      4.941796
  C     -13.164442      2.391148      6.006652
  C     -12.567992      2.244722      7.280868
  C     -11.244338      2.581583      7.479157
  C     -10.466349      3.079594      6.403558
  H      -2.787543      2.231434      2.200026
  H      -4.423046      2.761704      2.627004
  H      -3.292848      0.137203      3.729327
  H      -3.954504      0.216203      2.102378
  H      -5.538397     -0.508419      4.081725
  H      -5.604786      1.216360      4.483681
  H      -8.432167      3.133161      1.560291
  H      -8.792880     -0.561376     -1.135729
  H      -7.744050     -2.832136     -1.151208
  H      -6.096966     -3.459039      0.607020
  H      -5.476400     -1.854730      2.373232
  H      -5.178086      6.585509      5.389583
  H      -4.201284      7.441017      6.606497
  H      -2.548302      8.093633      4.914923
  H      -4.178091      8.548920      4.404756
  H      -2.732567      7.587584      2.560914
  H      -2.631003      6.070604      3.434599
  H      -7.770555      6.852438      2.741965
  H      -6.660939      3.746886     -0.467603
  H      -4.508381      2.902093     -1.404614
  H      -2.339172      3.750262     -0.523598
  H      -2.292563      5.398298      1.315987
  H      -6.165947      1.588252      8.033403
  H      -6.554126      2.086418      6.381327
  H      -6.566032      3.846697      8.889874
  H      -6.653724      4.512226      7.253282
  H      -8.611652      2.392679      8.303226
  H      -8.889219      4.106053      8.512257
  H      -8.539881      4.420293      3.433828
  H     -12.872257      3.002341      3.950820
  H     -14.211950      2.118201      5.869747
  H     -13.161854      1.862405      8.112213
  H     -10.800798      2.465147      8.467903
  N      -5.650707      4.045748      4.897350
  H      -6.709101      4.090710      4.943008
97
Coordinates from ORCA-job orca E -6203.638266792632
  N      -3.049118      2.729653      4.211691
  Mo     -4.067217      3.786333      5.524418
  N      -4.677212      2.719132      7.067288
  C      -3.767247      2.364985      8.154340
  C      -2.356810      2.230363      7.604101
  N      -2.086507      3.370751      6.700367
  C      -1.090164      3.061097      5.646220
  C      -1.730592      2.203953      4.569961
  C      -1.752412      4.612521      7.433881
  C      -2.112416      5.808132      6.568139
  N      -3.432850      5.593199      5.975617
  H      -1.077259      2.196482      3.679385
  H      -1.808246      1.152903      4.905269
  H      -0.774337      4.016625      5.205863
  H      -0.199277      2.572064      6.076436
  H      -2.129577      6.717485      7.192837
  H      -1.349377      5.982598      5.787295
  H      -2.364620      4.633069      8.345578
  H      -0.689529      4.621042      7.730799
  H      -4.072493      1.404891      8.603325
  H      -3.808477      3.118595      8.964050
  H      -2.289530      1.309845      7.008721
  H      -1.604497      2.176041      8.409351
  C      -3.576030      2.152998      2.968232
  C      -4.010851      0.682984      3.097737
  C      -5.435684      0.505022      3.665006
  C      -6.481154      0.734098      2.608336
  N      -7.079562      1.919481      2.575078
  C      -7.970622      2.143357      1.568010
  N      -8.317479      1.317570      0.603047
  C      -7.727701      0.084154      0.623716
  C      -8.065940     -0.857554     -0.378869
  C      -7.482782     -2.107495     -0.377499
  C      -6.546040     -2.463885      0.621345
  C      -6.198755     -1.564661      1.609057
  C      -6.778921     -0.270739      1.633554
  C      -4.153069      6.839034      5.680881
  C      -3.512592      7.689268      4.573592
  C      -3.287166      6.940359      3.261776
  C      -4.535580      6.458511      2.566089
  N      -5.705258      6.923386      2.982389
  C      -6.824322      6.437579      2.380599
  N      -6.897597      5.523055      1.435750
  C      -5.703150      5.053789      0.960595
  C      -5.701817      4.094815     -0.081956
  C      -4.506321      3.636467     -0.596300
  C      -3.273799      4.116203     -0.094305
  C      -3.247461      5.037465      0.933405
  C      -4.458676      5.519194      1.489349
  C      -6.093832      2.428052      7.320159
  C      -6.886038      3.627525      7.859445
  C      -8.392118      3.376432      7.850964
  C      -9.089107      3.454773      6.512479
  N      -8.436695      3.914222      5.448916
  C      -9.119872      4.026912      4.272022
  N     -10.375424      3.721015      4.048523
  C     -11.075261      3.229546      5.116624
  C     -12.433323      2.872743      4.939760
  C     -13.163357      2.387585      6.004867
  C     -12.567326      2.242948      7.279483
  C     -11.243956      2.580834      7.477921
  C     -10.465840      3.078127      6.402075
  H      -2.787338      2.231154      2.200388
  H      -4.422548      2.762440      2.627049
  H      -3.294074      0.136973      3.728959
  H      -3.956071      0.216898      2.102204
  H      -5.539809     -0.506721      4.082720
  H      -5.605602      1.218391      4.483337
  H      -8.433119      3.133979      1.559707
  H      -8.794518     -0.561691     -1.134763
  H      -7.746078     -2.832624     -1.149256
  H      -6.098993     -3.459011      0.609141
  H      -5.478034     -1.853964      2.374596
  H      -5.176928      6.585650      5.390361
  H      -4.199637      7.440780      6.607147
  H      -2.547336      8.093916      4.915116
  H      -4.177334      8.549191      4.405645
  H      -2.732608      7.588514      2.561021
  H      -2.630289      6.071336      3.434285
  H      -7.770409      6.851109      2.744958
  H      -6.661180      3.748388     -0.467488
  H      -4.508808      2.904801     -1.405930
  H      -2.339439      3.753126     -0.525351
  H      -2.292546      5.400157      1.315086
  H      -6.165831      1.590254      8.035451
  H      -6.553766      2.085874      6.382606
  H      -6.566597      3.849385      8.888911
  H      -6.653639      4.513194      7.251625
  H      -8.612085      2.395205      8.303865
  H      -8.889552      4.108967      8.509808
  H      -8.539001      4.416767      3.431620
  H     -12.870727      2.996667      3.948470
  H     -14.210641      2.113841      5.867845
  H     -13.161283      1.861202      8.111021
  H     -10.800752      2.465781      8.466979
  N      -5.650124      4.046199      4.897475
  H      -6.708697      4.091276      4.943323
97
Coordinates from ORCA-job orca E -6203.638267435508
  N      -3.049845      2.729704      4.212261
  Mo     -4.066970      3.786898      5.525385
  N      -4.677029      2.720638      7.068896
  C      -3.766733      2.366841      8.155876
  C      -2.356617      2.230653      7.605157
  N      -2.085789      3.370308      6.700667
  C      -1.090135      3.059289      5.646263
  C      -1.731920      2.202477      4.570559
  C      -1.750489      4.612281      7.433379
  C      -2.110291      5.807661      6.567253
  N      -3.431343      5.593429      5.975899
  H      -1.078806      2.193519      3.679848
  H      -1.810893      1.151710      4.906496
  H      -0.773502      4.014358      5.205482
  H      -0.199618      2.569431      6.076308
  H      -2.126158      6.717470      7.191312
  H      -1.347697      5.980917      5.785696
  H      -2.362107      4.633556      8.345445
  H      -0.687407      4.620337      7.729590
  H      -4.072561      1.407574      8.606170
  H      -3.806842      3.121487      8.964682
  H      -2.290376      1.309714      7.010309
  H      -1.603976      2.176247      8.410092
  C      -3.577304      2.153487      2.968839
  C      -4.013858      0.684022      3.098426
  C      -5.439090      0.507595      3.665221
  C      -6.483967      0.735954      2.607801
  N      -7.081778      1.921582      2.573113
  C      -7.972403      2.144888      1.565511
  N      -8.319259      1.318318      0.601243
  C      -7.730104      0.084616      0.623387
  C      -8.068451     -0.857974     -0.378312
  C      -7.485869     -2.108193     -0.375405
  C      -6.549626     -2.464014      0.624100
  C      -6.202269     -1.563939      1.611007
  C      -6.781869     -0.269731      1.633931
  C      -4.151245      6.839511      5.681575
  C      -3.511084      7.689673      4.574111
  C      -3.285872      6.940812      3.262242
  C      -4.534455      6.458998      2.566776
  N      -5.704104      6.923229      2.983864
  C      -6.823265      6.437672      2.382028
  N      -6.896618      5.524287      1.436082
  C      -5.702204      5.055531      0.960335
  C      -5.701016      4.097553     -0.083116
  C      -4.505602      3.639389     -0.597795
  C      -3.273009      4.118449     -0.095326
  C      -3.246531      5.038906      0.933099
  C      -4.457672      5.520375      1.489426
  C      -6.093583      2.429526      7.322358
  C      -6.886255      3.629652      7.859543
  C      -8.392384      3.378771      7.850629
  C      -9.088507      3.453927      6.511556
  N      -8.436032      3.913087      5.447918
  C      -9.118399      4.023646      4.270364
  N     -10.373395      3.715921      4.046352
  C     -11.073310      3.224522      5.114419
  C     -12.430761      2.865713      4.936937
  C     -13.160924      2.380648      6.001992
  C     -12.565650      2.238098      7.277188
  C     -11.242883      2.577944      7.476266
  C     -10.464608      3.075174      6.400483
  H      -2.788368      2.230603      2.201133
  H      -4.422936      2.763973      2.627262
  H      -3.297839      0.137184      3.729775
  H      -3.959468      0.217883      2.102892
  H      -5.543948     -0.503510      4.084288
  H      -5.609246      1.222224      4.482407
  H      -8.434390      3.135746      1.556198
  H      -8.796624     -0.562599     -1.134790
  H      -7.749272     -2.833989     -1.146501
  H      -6.103062     -3.459364      0.613000
  H      -5.481943     -1.852628      2.377146
  H      -5.175316      6.586467      5.391476
  H      -4.197189      7.441238      6.607895
  H      -2.545799      8.094575      4.915283
  H      -4.175981      8.549501      4.406254
  H      -2.731435      7.589128      2.561541
  H      -2.629013      6.071720      3.434425
  H      -7.769352      6.850421      2.747256
  H      -6.660419      3.751625     -0.469013
  H      -4.508179      2.908369     -1.408008
  H      -2.338695      3.755506     -0.526581
  H      -2.291553      5.401126      1.315073
  H      -6.165142      1.593119      8.039287
  H      -6.553395      2.085123      6.385522
  H      -6.567512      3.852747      8.888957
  H      -6.653495      4.514647      7.250907
  H      -8.612766      2.398873      8.306129
  H      -8.890040      4.113292      8.507117
  H      -8.537287      4.413470      3.430145
  H     -12.867606      2.988076      3.945205
  H     -14.207738      2.105362      5.864475
  H     -13.159719      1.856416      8.108678
  H     -10.800298      2.464532      8.465785
  N      -5.649732      4.047261      4.898484
  H      -6.708552      4.092095      4.944421
