89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.716886724304
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.732828600982
  N      -2.755028      1.009587      5.717257
  Mo     -3.912431      2.527852      4.696733
  N      -5.286853      2.751153      6.366692
  C      -4.963089      3.650590      7.469570
  C      -4.010121      2.982975      8.484837
  N      -2.718063      2.703628      7.898363
  C      -2.130754      1.396326      8.052453
  C      -1.693819      0.828908      6.679398
  C      -1.794329      3.811325      7.827041
  C      -1.388985      4.127930      6.363574
  N      -2.529522      3.999564      5.485908
  H      -0.790178      1.347344      6.327966
  H      -1.458468     -0.242541      6.786989
  H      -1.250103      1.415171      8.723695
  H      -2.876747      0.715195      8.481198
  H      -0.984497      5.151409      6.311954
  H      -0.609025      3.431365      6.025015
  H      -2.274936      4.704724      8.249247
  H      -0.877896      3.606755      8.410330
  H      -5.881831      3.945725      8.002028
  H      -4.493593      4.560357      7.073377
  H      -4.473525      2.042628      8.809820
  H      -3.926111      3.644969      9.369196
  C      -4.157259     -4.181013      7.851261
  C      -5.576016     -3.741770      7.452223
  C      -5.652669     -3.415055      5.982834
  C      -5.883602     -4.416802      5.034470
  C      -5.928415     -4.116586      3.674380
  C      -5.716991     -2.812885      3.238482
  C      -5.452084     -1.803462      4.169081
  C      -5.221792     -0.410660      3.687094
  O      -5.770545      0.014549      2.660197
  N      -4.380842      0.398055      4.405001
  C      -3.410684     -0.006996      5.227721
  C      -5.446252     -2.111195      5.535489
  C      -0.706452      8.318853      0.275164
  C      -0.806938      8.374165      1.808844
  C      -2.237432      8.241172      2.266039
  C      -3.071309      9.361691      2.344088
  C      -4.411388      9.232429      2.702300
  C      -4.941763      7.979296      2.994140
  C      -4.117149      6.851078      2.948499
  C      -4.710468      5.502029      3.225146
  O      -5.695441      5.120703      2.580542
  N      -4.143084      4.702682      4.181261
  C      -3.069837      5.041017      4.926609
  C      -2.773414      6.988881      2.577234
  C     -10.665745     -3.571121      6.639982
  C      -9.240214     -3.528901      6.065226
  C      -9.095328     -2.432949      5.039057
  C      -9.518179     -2.635035      3.721052
  C      -9.453434     -1.606727      2.783400
  C      -8.971196     -0.355639      3.152283
  C      -8.514084     -0.144040      4.454838
  C      -7.977366      1.199864      4.827997
  O      -8.462296      2.239469      4.321432
  N      -6.917728      1.201418      5.653050
  C      -6.486576      2.208674      6.388765
  C      -8.582227     -1.182294      5.387593
  H      -3.855512     -5.066555      7.279113
  H      -3.434711     -3.379460      7.649408
  H      -4.116671     -4.425324      8.920282
  H      -6.283245     -4.548918      7.686097
  H      -5.860553     -2.856871      8.037984
  H      -6.050060     -5.441616      5.368800
  H      -6.134898     -4.901534      2.947875
  H      -5.759710     -2.551926      2.183192
  H      -3.130553     -1.057938      5.392137
  H      -5.326567     -1.302730      6.256603
  H       0.338145      8.417479     -0.045610
  H      -1.097429      7.365427     -0.101140
  H      -1.289359      9.129512     -0.178132
  H      -0.205406      7.561403      2.238563
  H      -0.396641      9.329940      2.162557
  H      -2.665203     10.346750      2.111770
  H      -5.051562     10.112520      2.750430
  H      -5.990260      7.859583      3.262913
  H      -2.700025      6.069748      5.043468
  H      -2.145541      6.099343      2.500897
  H     -11.396530     -3.749262      5.842022
  H     -10.912328     -2.615889      7.119760
  H     -10.758713     -4.371334      7.385654
  H      -9.010147     -4.497434      5.599101
  H      -8.524589     -3.361780      6.881880
  H      -9.903121     -3.612559      3.426254
  H      -9.784279     -1.777643      1.759178
  H      -8.914450      0.463478      2.437857
  H      -7.192946      2.587674      7.154900
  H      -8.228018     -0.998133      6.402934
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.739293381864
  N      -2.730529      1.007301      5.752716
  Mo     -3.871587      2.518867      4.701443
  N      -5.257380      2.760236      6.291885
  C      -4.959947      3.663903      7.409029
  C      -4.050494      3.010974      8.469154
  N      -2.733500      2.717628      7.941616
  C      -2.157793      1.405582      8.106092
  C      -1.691677      0.838214      6.743586
  C      -1.803636      3.820320      7.860533
  C      -1.366678      4.109584      6.401003
  N      -2.491538      3.988750      5.499150
  H      -0.775433      1.353355      6.415187
  H      -1.457884     -0.236579      6.852766
  H      -1.291343      1.413266      8.802654
  H      -2.920418      0.727828      8.517563
  H      -0.949828      5.130071      6.338777
  H      -0.582212      3.403718      6.087790
  H      -2.288956      4.726470      8.257244
  H      -0.897822      3.627476      8.471292
  H      -5.902347      3.964823      7.896903
  H      -4.479071      4.574198      7.026267
  H      -4.524544      2.072105      8.791590
  H      -4.004541      3.685502      9.351299
  C      -4.147875     -4.234668      7.805336
  C      -5.568919     -3.799366      7.404716
  C      -5.655099     -3.452059      5.937405
  C      -5.904859     -4.437208      4.970317
  C      -5.962693     -4.109016      3.612157
  C      -5.735184     -2.797284      3.194945
  C      -5.441756     -1.806372      4.140869
  C      -5.189340     -0.408877      3.663729
  O      -5.712134      0.025095      2.636599
  N      -4.339591      0.393920      4.408091
  C      -3.378891     -0.017907      5.251196
  C      -5.438052     -2.139612      5.506364
  C      -0.669653      8.364884      0.289110
  C      -0.800875      8.420705      1.822286
  C      -2.234457      8.264247      2.271250
  C      -3.091571      9.372857      2.341979
  C      -4.436949      9.218602      2.691021
  C      -4.949732      7.952457      2.977599
  C      -4.103360      6.835226      2.938177
  C      -4.684128      5.473617      3.205219
  O      -5.660783      5.083836      2.565143
  N      -4.101183      4.678810      4.174753
  C      -3.028541      5.034088      4.927501
  C      -2.754419      7.000025      2.582772
  C     -10.627861     -3.538513      6.765387
  C      -9.222461     -3.497155      6.138826
  C      -9.105087     -2.429823      5.076219
  C      -9.561373     -2.666497      3.770901
  C      -9.526661     -1.654821      2.805427
  C      -9.045726     -0.386713      3.134045
  C      -8.548640     -0.142538      4.420542
  C      -8.002679      1.216200      4.750936
  O      -8.531230      2.239106      4.268396
  N      -6.898648      1.222409      5.541523
  C      -6.476987      2.222731      6.280994
  C      -8.582153     -1.165663      5.377469
  H      -3.833799     -5.115839      7.224339
  H      -3.425385     -3.424398      7.611390
  H      -4.101359     -4.490953      8.875902
  H      -6.278220     -4.611325      7.634715
  H      -5.861400     -2.921219      8.003441
  H      -6.083240     -5.469665      5.289307
  H      -6.191614     -4.881173      2.872581
  H      -5.796562     -2.514974      2.141890
  H      -3.109543     -1.069860      5.430114
  H      -5.305486     -1.346255      6.246183
  H       0.381396      8.481815     -0.019456
  H      -1.038407      7.402008     -0.097281
  H      -1.260248      9.166598     -0.180590
  H      -0.187592      7.620355      2.267478
  H      -0.407878      9.384840      2.184540
  H      -2.698920     10.369085      2.112937
  H      -5.093953     10.091590      2.735212
  H      -6.002694      7.815484      3.234650
  H      -2.668323      6.067037      5.048201
  H      -2.103419      6.121795      2.517231
  H     -11.389497     -3.745297      5.997382
  H     -10.871845     -2.570281      7.230098
  H     -10.693489     -4.321223      7.538929
  H      -8.992842     -4.480369      5.695217
  H      -8.478596     -3.306762      6.928336
  H      -9.949801     -3.657094      3.509085
  H      -9.883407     -1.854447      1.790903
  H      -9.014798      0.418407      2.397939
  H      -7.181645      2.625138      7.036141
  H      -8.195717     -0.959552      6.380614
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.742878161761
  N      -2.713287      0.987619      5.803132
  Mo     -3.851491      2.491806      4.736676
  N      -5.225507      2.763030      6.272171
  C      -4.934647      3.664438      7.395695
  C      -4.050241      3.020494      8.476601
  N      -2.721234      2.720258      7.986769
  C      -2.155552      1.405417      8.155545
  C      -1.681746      0.829509      6.801826
  C      -1.791258      3.820282      7.879505
  C      -1.344060      4.083932      6.418213
  N      -2.463570      3.964290      5.510506
  H      -0.761192      1.338743      6.478048
  H      -1.447346     -0.245226      6.915873
  H      -1.295877      1.405629      8.860866
  H      -2.926974      0.735511      8.563645
  H      -0.916555      5.099354      6.340239
  H      -0.561972      3.370036      6.120116
  H      -2.277268      4.734573      8.256592
  H      -0.888997      3.643224      8.500615
  H      -5.887090      3.974488      7.858338
  H      -4.446313      4.572376      7.018370
  H      -4.527251      2.083933      8.801682
  H      -4.025697      3.703564      9.352849
  C      -4.112158     -4.265113      7.847848
  C      -5.531854     -3.815123      7.466298
  C      -5.642130     -3.468784      6.001523
  C      -5.935124     -4.446813      5.038872
  C      -6.023812     -4.112663      3.683671
  C      -5.783522     -2.803953      3.263949
  C      -5.444871     -1.821519      4.203941
  C      -5.183330     -0.428494      3.715288
  O      -5.706261      0.008623      2.694971
  N      -4.320977      0.371006      4.461253
  C      -3.362485     -0.042848      5.308630
  C      -5.411274     -2.159929      5.566880
  C      -0.721551      8.329475      0.252863
  C      -0.843715      8.393861      1.784449
  C      -2.269352      8.228126      2.252413
  C      -3.136202      9.329072      2.327734
  C      -4.476389      9.163444      2.693145
  C      -4.974456      7.893633      2.989099
  C      -4.118006      6.783769      2.945754
  C      -4.688755      5.418311      3.221006
  O      -5.670647      5.017844      2.603125
  N      -4.081146      4.633835      4.191254
  C      -3.002369      5.006692      4.930105
  C      -2.774756      6.961051      2.577722
  C     -10.495556     -3.587437      6.669040
  C      -9.127699     -3.478916      5.976149
  C      -9.082106     -2.363576      4.959454
  C      -9.588861     -2.550644      3.664329
  C      -9.616089     -1.494478      2.746360
  C      -9.150160     -0.231061      3.113501
  C      -8.602191     -0.034929      4.387940
  C      -8.070220      1.319793      4.762168
  O      -8.631849      2.349570      4.352455
  N      -6.909725      1.296942      5.478611
  C      -6.468501      2.261416      6.242781
  C      -8.571362     -1.102651      5.294678
  H      -3.813637     -5.151452      7.266621
  H      -3.382357     -3.465033      7.639614
  H      -4.048525     -4.518468      8.917739
  H      -6.250501     -4.614014      7.712516
  H      -5.806694     -2.933341      8.068365
  H      -6.126480     -5.475612      5.359974
  H      -6.289855     -4.877844      2.950156
  H      -5.877478     -2.516252      2.215142
  H      -3.102707     -1.094191      5.502373
  H      -5.249008     -1.374138      6.308358
  H       0.324984      8.453962     -0.066195
  H      -1.084066      7.361955     -0.127468
  H      -1.322017      9.121900     -0.219963
  H      -0.217906      7.604762      2.232606
  H      -0.453719      9.361837      2.139910
  H      -2.755501     10.327335      2.090432
  H      -5.139384     10.030896      2.741974
  H      -6.023674      7.749239      3.255036
  H      -2.649175      6.042322      5.043006
  H      -2.113073      6.091361      2.512205
  H     -11.292269     -3.779634      5.933503
  H     -10.741926     -2.649529      7.190968
  H     -10.505145     -4.405309      7.407400
  H      -8.892207     -4.435100      5.479482
  H      -8.347635     -3.309447      6.735660
  H      -9.964867     -3.536921      3.372827
  H     -10.009464     -1.657933      1.739572
  H      -9.169486      0.607217      2.415119
  H      -7.157224      2.696068      6.994898
  H      -8.141404     -0.937664      6.287199
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.745379273078
  N      -2.686429      0.981153      5.812727
  Mo     -3.810384      2.484072      4.728598
  N      -5.201482      2.760774      6.200779
  C      -4.944392      3.662132      7.333223
  C      -4.092844      3.024207      8.440560
  N      -2.745672      2.722938      8.006049
  C      -2.189198      1.405415      8.177038
  C      -1.680981      0.828812      6.836913
  C      -1.817276      3.822066      7.900343
  C      -1.338328      4.077076      6.448142
  N      -2.437022      3.959556      5.517095
  H      -0.752482      1.337588      6.537508
  H      -1.444796     -0.244862      6.955837
  H      -1.349458      1.397089      8.905187
  H      -2.973717      0.738557      8.563563
  H      -0.903750      5.089785      6.374626
  H      -0.551327      3.361581      6.169830
  H      -2.312936      4.737879      8.259756
  H      -0.928165      3.656375      8.542340
  H      -5.912433      3.970468      7.763174
  H      -4.451551      4.573617      6.970559
  H      -4.574351      2.087335      8.756793
  H      -4.102598      3.710736      9.313841
  C      -4.131487     -4.295808      7.788668
  C      -5.539768     -3.853322      7.366758
  C      -5.609950     -3.491637      5.904387
  C      -5.883388     -4.455949      4.923548
  C      -5.955506     -4.101311      3.573906
  C      -5.712381     -2.787141      3.177852
  C      -5.379702     -1.819825      4.135073
  C      -5.107121     -0.424413      3.659793
  O      -5.601901      0.021540      2.630755
  N      -4.260056      0.367720      4.435505
  C      -3.319599     -0.050593      5.300866
  C      -5.368590     -2.177455      5.491959
  C      -0.721100      8.370094      0.281497
  C      -0.852571      8.428324      1.810177
  C      -2.275920      8.241863      2.273394
  C      -3.158024      9.329367      2.350559
  C      -4.496114      9.142968      2.710213
  C      -4.976988      7.865525      2.996615
  C      -4.104917      6.768631      2.952344
  C      -4.660855      5.394794      3.216126
  O      -5.636863      4.982459      2.598838
  N      -4.042296      4.614656      4.185382
  C      -2.975108      5.000757      4.933146
  C      -2.764314      6.967278      2.591965
  C     -10.572793     -3.445708      6.832257
  C      -9.200475     -3.412023      6.145638
  C      -9.115966     -2.359447      5.069037
  C      -9.610656     -2.607571      3.780500
  C      -9.607503     -1.603416      2.807542
  C      -9.132252     -0.328639      3.113749
  C      -8.589814     -0.074659      4.379519
  C      -8.047646      1.292713      4.689734
  O      -8.623424      2.307397      4.273665
  N      -6.861970      1.293416      5.372733
  C      -6.451780      2.264304      6.139158
  C      -8.579707     -1.094182      5.338931
  H      -3.805744     -5.173784      7.210728
  H      -3.401500     -3.489999      7.610286
  H      -4.097298     -4.557964      8.856740
  H      -6.263542     -4.655061      7.584980
  H      -5.840820     -2.980430      7.968671
  H      -6.082264     -5.487624      5.226706
  H      -6.215802     -4.854521      2.827406
  H      -5.806630     -2.481678      2.135045
  H      -3.065232     -1.101710      5.500548
  H      -5.221842     -1.405149      6.249840
  H       0.323961      8.510083     -0.032496
  H      -1.067754      7.400040     -0.105198
  H      -1.329182      9.154339     -0.193652
  H      -0.216993      7.649236      2.261262
  H      -0.475742      9.398622      2.172165
  H      -2.790963     10.333146      2.119816
  H      -5.169981     10.000683      2.761509
  H      -6.025046      7.705858      3.255081
  H      -2.636785      6.039327      5.056261
  H      -2.088064      6.109835      2.527167
  H     -11.371214     -3.658118      6.105153
  H     -10.799339     -2.475159      7.299175
  H     -10.609710     -4.219198      7.614742
  H      -8.984186     -4.400352      5.708432
  H      -8.419391     -3.224787      6.898587
  H     -10.000845     -3.600408      3.538360
  H      -9.991693     -1.815672      1.807314
  H      -9.136405      0.471825      2.372675
  H      -7.153519      2.722728      6.864272
  H      -8.153383     -0.887380      6.324317
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.747592982325
  N      -2.676150      0.969630      5.840743
  Mo     -3.794413      2.473199      4.750304
  N      -5.191661      2.771830      6.194311
  C      -4.942230      3.667826      7.332028
  C      -4.101175      3.027954      8.444919
  N      -2.745864      2.726602      8.039658
  C      -2.198142      1.406130      8.206490
  C      -1.680775      0.821684      6.873741
  C      -1.819514      3.823856      7.917381
  C      -1.327749      4.064476      6.466061
  N      -2.416031      3.948321      5.524603
  H      -0.749491      1.327695      6.579192
  H      -1.442567     -0.249912      7.001480
  H      -1.365450      1.391219      8.941313
  H      -2.989520      0.745215      8.587704
  H      -0.881804      5.071738      6.390825
  H      -0.543977      3.341147      6.200723
  H      -2.317720      4.742827      8.263402
  H      -0.933887      3.669381      8.565561
  H      -5.912052      3.979499      7.754644
  H      -4.445950      4.580607      6.976656
  H      -4.584727      2.091727      8.758097
  H      -4.125192      3.715380      9.316640
  C      -4.152777     -4.303581      7.777791
  C      -5.562875     -3.877041      7.351432
  C      -5.628569     -3.500509      5.893159
  C      -5.899195     -4.454738      4.903710
  C      -5.960798     -4.089092      3.557898
  C      -5.706522     -2.774809      3.174933
  C      -5.376097     -1.816286      4.141663
  C      -5.085479     -0.422896      3.673567
  O      -5.558491      0.027237      2.633984
  N      -4.241074      0.360580      4.457142
  C      -3.307282     -0.060345      5.327469
  C      -5.381619     -2.183635      5.494208
  C      -0.759409      8.337881      0.261569
  C      -0.878337      8.408363      1.789019
  C      -2.296468      8.218778      2.263725
  C      -3.182493      9.301480      2.340456
  C      -4.515598      9.111076      2.710672
  C      -4.987699      7.834082      3.006989
  C      -4.110894      6.742165      2.963489
  C      -4.657524      5.368302      3.238639
  O      -5.640386      4.945874      2.636155
  N      -4.020398      4.594425      4.197116
  C      -2.953357      4.986864      4.936706
  C      -2.775468      6.944750      2.593037
  C     -10.505828     -3.432082      6.824721
  C      -9.143518     -3.388423      6.122809
  C      -9.080073     -2.330595      5.052103
  C      -9.595092     -2.572988      3.771590
  C      -9.620199     -1.562452      2.808207
  C      -9.153992     -0.286510      3.116642
  C      -8.589660     -0.038613      4.372871
  C      -8.063251      1.332198      4.687633
  O      -8.675138      2.345585      4.325042
  N      -6.845309      1.344907      5.313373
  C      -6.452837      2.303008      6.103507
  C      -8.548145     -1.064937      5.321994
  H      -3.810086     -5.169677      7.193746
  H      -3.433620     -3.487009      7.613165
  H      -4.122091     -4.576063      8.842214
  H      -6.275723     -4.690340      7.557514
  H      -5.881328     -3.016294      7.960707
  H      -6.100584     -5.487740      5.196543
  H      -6.216790     -4.835142      2.804165
  H      -5.788591     -2.461477      2.134336
  H      -3.059778     -1.111613      5.533022
  H      -5.237464     -1.420790      6.261119
  H       0.281411      8.480305     -0.061455
  H      -1.104101      7.363990     -0.114486
  H      -1.374458      9.114168     -0.215386
  H      -0.235155      7.637753      2.242360
  H      -0.502489      9.382007      2.140792
  H      -2.822483     10.304681      2.101400
  H      -5.192089      9.965454      2.762477
  H      -6.032714      7.670985      3.272211
  H      -2.619704      6.026604      5.058920
  H      -2.094817      6.091677      2.530559
  H     -11.311681     -3.645472      6.107805
  H     -10.732544     -2.465988      7.298450
  H     -10.528616     -4.208523      7.603159
  H      -8.925477     -4.373170      5.679861
  H      -8.354844     -3.200913      6.865998
  H      -9.980899     -3.566109      3.528906
  H     -10.020078     -1.770882      1.814368
  H      -9.184296      0.520013      2.383569
  H      -7.164736      2.779972      6.804912
  H      -8.103269     -0.864675      6.299718
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.749530658813
  N      -2.660506      0.953567      5.869383
  Mo     -3.774995      2.455262      4.770078
  N      -5.187463      2.777498      6.201670
  C      -4.941186      3.669777      7.340572
  C      -4.104513      3.028538      8.456448
  N      -2.743226      2.728168      8.073450
  C      -2.201526      1.405813      8.237455
  C      -1.675523      0.812434      6.912092
  C      -1.819448      3.824021      7.934590
  C      -1.316372      4.050418      6.483660
  N      -2.393641      3.932215      5.531254
  H      -0.742754      1.317502      6.620454
  H      -1.434130     -0.256399      7.052880
  H      -1.373448      1.387998      8.977043
  H      -2.997385      0.748937      8.615821
  H      -0.861152      5.053329      6.408544
  H      -0.535158      3.319476      6.232135
  H      -2.320304      4.746030      8.267976
  H      -0.934969      3.680165      8.586484
  H      -5.909554      3.985010      7.763427
  H      -4.441119      4.582894      6.989026
  H      -4.590551      2.093521      8.768427
  H      -4.137930      3.718184      9.326302
  C      -4.144658     -4.329882      7.772068
  C      -5.553601     -3.891667      7.354232
  C      -5.621636     -3.508450      5.897767
  C      -5.914587     -4.455953      4.909374
  C      -5.974647     -4.088477      3.564270
  C      -5.699195     -2.779019      3.182269
  C      -5.352932     -1.825818      4.149294
  C      -5.044940     -0.437158      3.683117
  O      -5.506003      0.014399      2.635781
  N      -4.212223      0.342717      4.473746
  C      -3.287198     -0.075987      5.353824
  C      -5.355966     -2.194779      5.500501
  C      -0.802977      8.320107      0.238745
  C      -0.909150      8.401326      1.766505
  C      -2.322585      8.202189      2.251186
  C      -3.217012      9.277262      2.327636
  C      -4.545598      9.077711      2.706852
  C      -5.004648      7.798666      3.012432
  C      -4.118734      6.714590      2.969484
  C      -4.648893      5.338178      3.255408
  O      -5.639607      4.906622      2.667758
  N      -3.995618      4.571298      4.202442
  C      -2.931165      4.967678      4.938513
  C      -2.787764      6.925936      2.589473
  C     -10.476286     -3.408030      6.797020
  C      -9.119490     -3.362040      6.084703
  C      -9.067239     -2.293982      5.023581
  C      -9.597365     -2.524826      3.747507
  C      -9.638140     -1.505738      2.794806
  C      -9.171305     -0.232166      3.110254
  C      -8.592840      0.003984      4.361899
  C      -8.076193      1.373258      4.688940
  O      -8.715681      2.387377      4.373852
  N      -6.831020      1.395076      5.259903
  C      -6.455754      2.338361      6.078151
  C      -8.534928     -1.030552      5.300415
  H      -3.811305     -5.195021      7.182043
  H      -3.420548     -3.518153      7.608976
  H      -4.112939     -4.607788      8.834709
  H      -6.269147     -4.702301      7.558946
  H      -5.864899     -3.032768      7.969460
  H      -6.129844     -5.485872      5.202021
  H      -6.243876     -4.829541      2.810639
  H      -5.775351     -2.463639      2.141983
  H      -3.044027     -1.127340      5.565702
  H      -5.194547     -1.436434      6.268444
  H       0.233762      8.469523     -0.093139
  H      -1.141871      7.340472     -0.126465
  H      -1.428934      9.086905     -0.238439
  H      -0.255544      7.640318      2.220446
  H      -0.539222      9.380564      2.107911
  H      -2.867383     10.281992      2.081114
  H      -5.228801      9.926371      2.758818
  H      -6.046407      7.627396      3.284296
  H      -2.600955      6.008760      5.059861
  H      -2.100551      6.078426      2.528035
  H     -11.287870     -3.613384      6.084960
  H     -10.696483     -2.445715      7.280493
  H     -10.493193     -4.191122      7.568449
  H      -8.907144     -4.343165      5.631598
  H      -8.324618     -3.181910      6.822774
  H      -9.983711     -3.516134      3.499802
  H     -10.049131     -1.705432      1.804021
  H      -9.216332      0.581759      2.386443
  H      -7.183732      2.828181      6.751379
  H      -8.077953     -0.839737      6.274007
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.751109830000
  N      -2.642461      0.936419      5.895095
  Mo     -3.759200      2.437233      4.793919
  N      -5.174121      2.783693      6.223198
  C      -4.924101      3.671998      7.361417
  C      -4.086913      3.029581      8.477059
  N      -2.723248      2.727290      8.105415
  C      -2.187220      1.402607      8.264131
  C      -1.662176      0.800750      6.942304
  C      -1.800759      3.819982      7.945950
  C      -1.295475      4.031822      6.492716
  N      -2.367878      3.913265      5.535483
  H      -0.728373      1.303196      6.648377
  H      -1.420441     -0.266863      7.094206
  H      -1.357645      1.380982      9.002955
  H      -2.985518      0.749742      8.645137
  H      -0.831674      5.030858      6.415482
  H      -0.518376      3.293144      6.250321
  H      -2.300856      4.746076      8.270163
  H      -0.912665      3.684664      8.595981
  H      -5.889357      3.989712      7.789916
  H      -4.421292      4.585440      7.011389
  H      -4.575660      2.096254      8.790460
  H      -4.123086      3.722015      9.345558
  C      -4.181075     -4.336094      7.794965
  C      -5.589655     -3.913707      7.356519
  C      -5.638667     -3.526311      5.899868
  C      -5.921537     -4.471584      4.906192
  C      -5.962336     -4.101627      3.560073
  C      -5.676300     -2.792375      3.183974
  C      -5.339675     -1.841023      4.157240
  C      -5.016998     -0.453121      3.697229
  O      -5.461408     -0.003621      2.640548
  N      -4.190450      0.323769      4.492988
  C      -3.267203     -0.093252      5.377648
  C      -5.363552     -2.212285      5.508456
  C      -0.860673      8.306635      0.208765
  C      -0.952063      8.400102      1.737797
  C      -2.359803      8.191494      2.237017
  C      -3.263146      9.259541      2.314947
  C      -4.587268      9.050818      2.707157
  C      -5.032676      7.769256      3.024701
  C      -4.137451      6.692368      2.980532
  C      -4.650933      5.313055      3.280047
  O      -5.650332      4.874426      2.710301
  N      -3.975714      4.550329      4.211900
  C      -2.908193      4.948064      4.941370
  C      -2.810797      6.912663      2.586988
  C     -10.453758     -3.377153      6.763107
  C      -9.097622     -3.333792      6.046933
  C      -9.045470     -2.257723      4.992741
  C      -9.582398     -2.478275      3.717118
  C      -9.627702     -1.451624      2.771781
  C      -9.159609     -0.179712      3.095688
  C      -8.575675      0.045997      4.347316
  C      -8.066653      1.413468      4.688882
  O      -8.735492      2.424086      4.424986
  N      -6.799658      1.443756      5.217124
  C      -6.446430      2.371107      6.065164
  C      -8.510502     -0.996551      5.277546
  H      -3.828576     -5.195176      7.206277
  H      -3.463933     -3.514431      7.646740
  H      -4.163832     -4.617974      8.857535
  H      -6.297052     -4.735531      7.546369
  H      -5.921657     -3.061301      7.970644
  H      -6.143514     -5.501895      5.194725
  H      -6.223251     -4.840918      2.800995
  H      -5.731991     -2.475347      2.142500
  H      -3.026233     -1.144866      5.592032
  H      -5.210311     -1.456360      6.280755
  H       0.171928      8.463101     -0.134689
  H      -1.194067      7.320139     -0.144166
  H      -1.499161      9.063841     -0.268228
  H      -0.286725      7.648703      2.191464
  H      -0.588048      9.386123      2.066942
  H      -2.924443     10.266327      2.058932
  H      -5.277799      9.894196      2.760202
  H      -6.070835      7.589712      3.306620
  H      -2.578122      5.989788      5.060688
  H      -2.117266      6.069915      2.524476
  H     -11.268239     -3.573557      6.051097
  H     -10.666957     -2.416271      7.253509
  H     -10.471942     -4.165879      7.529683
  H      -8.892108     -4.313167      5.586353
  H      -8.299664     -3.161753      6.784416
  H      -9.970895     -3.467994      3.463594
  H     -10.043107     -1.643360      1.780713
  H      -9.211167      0.640544      2.378984
  H      -7.193004      2.868289      6.710383
  H      -8.047645     -0.814075      6.250380
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.752413439579
  N      -2.623382      0.917484      5.914340
  Mo     -3.744543      2.414054      4.809489
  N      -5.159215      2.780664      6.237065
  C      -4.909522      3.665836      7.373850
  C      -4.073933      3.024564      8.491540
  N      -2.708255      2.722818      8.128760
  C      -2.174230      1.397283      8.285086
  C      -1.648194      0.789170      6.966837
  C      -1.789704      3.815437      7.952065
  C      -1.282651      4.015631      6.497164
  N      -2.349493      3.893043      5.534486
  H      -0.713918      1.290528      6.672187
  H      -1.405604     -0.277151      7.128197
  H      -1.343548      1.374229      9.023384
  H      -2.973327      0.746388      8.668248
  H      -0.815627      5.013145      6.417422
  H      -0.506070      3.273580      6.263518
  H      -2.292119      4.743612      8.267267
  H      -0.898635      3.690690      8.601032
  H      -5.874545      3.982781      7.804452
  H      -4.405747      4.580178      7.025787
  H      -4.563785      2.091693      8.804919
  H      -4.114544      3.718997      9.358692
  C      -4.188709     -4.349237      7.815366
  C      -5.592000     -3.918594      7.365325
  C      -5.628975     -3.539260      5.906157
  C      -5.924464     -4.485511      4.916536
  C      -5.955661     -4.122001      3.567587
  C      -5.651601     -2.818126      3.185538
  C      -5.306034     -1.866186      4.155265
  C      -4.972361     -0.481604      3.693003
  O      -5.407813     -0.035774      2.631147
  N      -4.159394      0.297911      4.498721
  C      -3.240986     -0.114871      5.392272
  C      -5.333102     -2.231542      5.508462
  C      -0.901885      8.306383      0.202903
  C      -0.992116      8.407028      1.732318
  C      -2.396912      8.184241      2.234738
  C      -3.312087      9.242810      2.310832
  C      -4.633915      9.020707      2.705582
  C      -5.064987      7.734984      3.027871
  C      -4.158025      6.667521      2.985354
  C      -4.654968      5.283262      3.290060
  O      -5.659204      4.838771      2.733348
  N      -3.960829      4.523886      4.209877
  C      -2.894370      4.926102      4.938025
  C      -2.833545      6.901195      2.589245
  C     -10.456056     -3.326266      6.743823
  C      -9.102784     -3.295805      6.019785
  C      -9.045960     -2.217357      4.967364
  C      -9.588448     -2.432135      3.692813
  C      -9.630112     -1.403275      2.748832
  C      -9.154335     -0.133777      3.074025
  C      -8.566372      0.086366      4.325186
  C      -8.056023      1.451666      4.674308
  O      -8.746521      2.458053      4.457103
  N      -6.772285      1.483603      5.170922
  C      -6.433767      2.395229      6.044016
  C      -8.502746     -0.959278      5.253269
  H      -3.839989     -5.214401      7.232894
  H      -3.464010     -3.533645      7.667608
  H      -4.181073     -4.625702      8.879807
  H      -6.306729     -4.734641      7.553682
  H      -5.921880     -3.060750      7.973295
  H      -6.162523     -5.511111      5.210074
  H      -6.225034     -4.861427      2.811226
  H      -5.699940     -2.504742      2.142361
  H      -2.998740     -1.166166      5.608585
  H      -5.169295     -1.473971      6.277513
  H       0.128575      8.473390     -0.143010
  H      -1.224084      7.313685     -0.143704
  H      -1.550451      9.053714     -0.276675
  H      -0.317276      7.665478      2.188521
  H      -0.639662      9.399509      2.055112
  H      -2.984826     10.252776      2.051203
  H      -5.333883      9.856704      2.757098
  H      -6.100777      7.544056      3.311780
  H      -2.566994      5.969059      5.055631
  H      -2.131658      6.065124      2.527934
  H     -11.276288     -3.511954      6.035125
  H     -10.655382     -2.363943      7.237770
  H     -10.478269     -4.117055      7.508630
  H      -8.911224     -4.276157      5.555249
  H      -8.298660     -3.134206      6.753397
  H      -9.983516     -3.419400      3.438580
  H     -10.048699     -1.590667      1.758051
  H      -9.205048      0.688112      2.358898
  H      -7.194343      2.897852      6.667771
  H      -8.035368     -0.781508      6.224991
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.753631711589
  N      -2.605064      0.895917      5.932126
  Mo     -3.738237      2.389401      4.833795
  N      -5.132607      2.779328      6.275743
  C      -4.873854      3.661852      7.408726
  C      -4.030902      3.020269      8.520580
  N      -2.668316      2.715674      8.149310
  C      -2.136909      1.388413      8.300336
  C      -1.624774      0.772854      6.980400
  C      -1.753494      3.806829      7.947289
  C      -1.260001      3.994672      6.485564
  N      -2.331421      3.868967      5.528198
  H      -0.691540      1.270611      6.676029
  H      -1.383408     -0.293173      7.147696
  H      -1.297719      1.362963      9.029505
  H      -2.934027      0.741339      8.694274
  H      -0.790549      4.990528      6.397397
  H      -0.486561      3.249131      6.252332
  H      -2.253527      4.737712      8.258705
  H      -0.853435      3.691050      8.586140
  H      -5.835419      3.977483      7.848929
  H      -4.372079      4.576983      7.058350
  H      -4.520384      2.088425      8.837926
  H      -4.065254      3.715873      9.387305
  C      -4.240277     -4.335085      7.877000
  C      -5.635979     -3.920237      7.388047
  C      -5.640551     -3.555239      5.924852
  C      -5.919123     -4.508986      4.936903
  C      -5.923038     -4.155919      3.584286
  C      -5.610888     -2.854845      3.197754
  C      -5.282402     -1.896205      4.166601
  C      -4.944689     -0.512335      3.703167
  O      -5.368641     -0.073314      2.634698
  N      -4.139652      0.270643      4.515180
  C      -3.218980     -0.138928      5.408500
  C      -5.332744     -2.251906      5.522125
  C      -0.978532      8.298608      0.176746
  C      -1.052958      8.404808      1.707267
  C      -2.450064      8.172054      2.226831
  C      -3.372535      9.224036      2.312156
  C      -4.688520      8.992455      2.722364
  C      -5.106277      7.703782      3.051619
  C      -4.191832      6.642828      3.000262
  C      -4.675287      5.254909      3.312465
  O      -5.690998      4.809396      2.778921
  N      -3.956414      4.495512      4.214119
  C      -2.884031      4.900762      4.933789
  C      -2.873185      6.886113      2.588402
  C     -10.468914     -3.285142      6.676010
  C      -9.109581     -3.260895      5.961775
  C      -9.034239     -2.172439      4.920203
  C      -9.564114     -2.371961      3.637600
  C      -9.589249     -1.333698      2.702661
  C      -9.110688     -0.069223      3.045157
  C      -8.536816      0.136382      4.305576
  C      -8.031665      1.497559      4.681456
  O      -8.735066      2.500092      4.497892
  N      -6.736805      1.525292      5.159540
  C      -6.408614      2.420748      6.055540
  C      -8.487766     -0.919440      5.224056
  H      -3.871234     -5.203113      7.311094
  H      -3.518563     -3.514582      7.739284
  H      -4.256939     -4.601493      8.944188
  H      -6.349311     -4.740359      7.565252
  H      -5.987477     -3.059438      7.979756
  H      -6.166089     -5.531759      5.233932
  H      -6.178933     -4.900903      2.828326
  H      -5.637599     -2.549080      2.151330
  H      -2.972876     -1.190060      5.622498
  H      -5.181195     -1.488424      6.288100
  H       0.046806      8.473085     -0.181324
  H      -1.295960      7.301360     -0.161839
  H      -1.639086      9.038716     -0.298243
  H      -0.366815      7.670278      2.158326
  H      -0.705921      9.402108      2.021512
  H      -3.055979     10.236342      2.047211
  H      -5.394517      9.823263      2.780553
  H      -6.137328      7.504569      3.347606
  H      -2.556251      5.944159      5.046646
  H      -2.166699      6.054373      2.519127
  H     -11.285488     -3.455032      5.958762
  H     -10.661465     -2.325612      7.178551
  H     -10.504761     -4.083805      7.432459
  H      -8.925417     -4.238273      5.487911
  H      -8.308993     -3.115339      6.703067
  H      -9.961843     -3.354827      3.369630
  H      -9.997218     -1.509220      1.705053
  H      -9.150393      0.759433      2.336885
  H      -7.178883      2.925335      6.665718
  H      -8.029960     -0.753199      6.202613
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.754930144093
  N      -2.593520      0.871783      5.946269
  Mo     -3.742623      2.361736      4.858962
  N      -5.105532      2.776381      6.322864
  C      -4.837439      3.655914      7.452160
  C      -3.983047      3.012428      8.553653
  N      -2.626185      2.704725      8.164449
  C      -2.096317      1.376016      8.309528
  C      -1.603524      0.753588      6.985915
  C      -1.716635      3.794799      7.934950
  C      -1.244141      3.971258      6.464594
  N      -2.324517      3.841633      5.517502
  H      -0.672785      1.248011      6.668467
  H      -1.362735     -0.312144      7.156676
  H      -1.246087      1.348674      9.025924
  H      -2.889492      0.732932      8.717507
  H      -0.774281      4.965961      6.365304
  H      -0.474127      3.223482      6.227329
  H      -2.213318      4.727689      8.245401
  H      -0.805388      3.687849      8.559508
  H      -5.795092      3.968063      7.903968
  H      -4.340108      4.572766      7.098896
  H      -4.470468      2.081006      8.875217
  H      -4.006449      3.707175      9.421292
  C      -4.285243     -4.312399      7.949081
  C      -5.671542     -3.909550      7.424107
  C      -5.647083     -3.566433      5.956149
  C      -5.913883     -4.531503      4.975621
  C      -5.894019     -4.195637      3.618710
  C      -5.574442     -2.899645      3.220683
  C      -5.259390     -1.930555      4.182928
  C      -4.921790     -0.548759      3.712776
  O      -5.341319     -0.116529      2.640955
  N      -4.125997      0.240260      4.530589
  C      -3.202146     -0.165912      5.420836
  C      -5.326648     -2.270200      5.541692
  C      -1.061638      8.281557      0.156012
  C      -1.119063      8.390739      1.687287
  C      -2.508364      8.152096      2.224410
  C      -3.434042      9.200366      2.321735
  C      -4.743970      8.963356      2.748143
  C      -5.152410      7.673003      3.082296
  C      -4.234583      6.615619      3.019313
  C      -4.709940      5.225740      3.337826
  O      -5.737748      4.782092      2.828049
  N      -3.966391      4.462990      4.217932
  C      -2.886203      4.871383      4.926928
  C      -2.922079      6.864524      2.590910
  C     -10.475152     -3.234940      6.593158
  C      -9.111080     -3.217952      5.887410
  C      -9.016722     -2.118863      4.858387
  C      -9.534354     -2.301218      3.568208
  C      -9.542069     -1.253037      2.644046
  C      -9.058970      0.004815      3.004395
  C      -8.498372      0.194073      4.273156
  C      -7.994518      1.549661      4.675747
  O      -8.709645      2.548680      4.535214
  N      -6.695910      1.566455      5.153728
  C      -6.380618      2.442855      6.075778
  C      -8.465917     -0.872239      5.180837
  H      -3.902253     -5.187547      7.403840
  H      -3.563629     -3.491286      7.814378
  H      -4.323750     -4.562876      9.019524
  H      -6.387075     -4.728784      7.596782
  H      -6.038074     -3.041293      7.995303
  H      -6.170293     -5.549389      5.281247
  H      -6.139158     -4.949554      2.868039
  H      -5.583640     -2.606564      2.170352
  H      -2.949664     -1.216739      5.630299
  H      -5.181486     -1.497386      6.299608
  H      -0.041449      8.460530     -0.214226
  H      -1.377697      7.281796     -0.176388
  H      -1.731535      9.017398     -0.312513
  H      -0.424121      7.660154      2.131195
  H      -0.774047      9.390837      1.994681
  H      -3.125007     10.214055      2.053205
  H      -5.452690      9.791174      2.815202
  H      -6.178686      7.468723      3.391131
  H      -2.557991      5.915092      5.034444
  H      -2.214183      6.034940      2.511762
  H     -11.288767     -3.386730      5.868516
  H     -10.659208     -2.279153      7.105940
  H     -10.525001     -4.042064      7.339710
  H      -8.936221     -4.191519      5.402416
  H      -8.313402     -3.091354      6.635490
  H      -9.935970     -3.278424      3.285799
  H      -9.939928     -1.415157      1.640114
  H      -9.086143      0.840253      2.303453
  H      -7.160990      2.944774      6.675427
  H      -8.017864     -0.718747      6.166072
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.756360225751
  N      -2.589601      0.842471      5.954244
  Mo     -3.761210      2.328453      4.885509
  N      -5.071440      2.775200      6.383011
  C      -4.789018      3.651784      7.507250
  C      -3.917745      3.003460      8.591621
  N      -2.571656      2.689206      8.170356
  C      -2.044105      1.358478      8.307848
  C      -1.581983      0.728418      6.977454
  C      -1.668157      3.776456      7.906315
  C      -1.230922      3.939864      6.423633
  N      -2.329038      3.806417      5.496884
  H      -0.655704      1.218295      6.640196
  H      -1.342024     -0.337459      7.148598
  H      -1.177856      1.328573      9.004610
  H      -2.830745      0.721187      8.736520
  H      -0.761921      4.933149      6.307084
  H      -0.466849      3.189805      6.174947
  H      -2.157324      4.712030      8.219752
  H      -0.741148      3.677266      8.508377
  H      -5.740482      3.961080      7.974411
  H      -4.297386      4.569726      7.148235
  H      -4.402103      2.072826      8.919568
  H      -3.921374      3.695707      9.461135
  C      -4.349562     -4.267609      8.051113
  C      -5.721664     -3.884158      7.477412
  C      -5.658881     -3.574776      6.003711
  C      -5.904466     -4.558666      5.036189
  C      -5.855182     -4.249327      3.674102
  C      -5.533104     -2.959721      3.257482
  C      -5.240381     -1.973178      4.207891
  C      -4.910293     -0.594032      3.725244
  O      -5.327558     -0.171940      2.650375
  N      -4.123509      0.204384      4.547500
  C      -3.193600     -0.198325      5.430177
  C      -5.328318     -2.287780      5.570823
  C      -1.167816      8.260262      0.134071
  C      -1.198886      8.364672      1.666274
  C      -2.577602      8.124683      2.228315
  C      -3.500070      9.173349      2.348655
  C      -4.801779      8.935592      2.798350
  C      -5.205188      7.644301      3.133686
  C      -4.290243      6.586177      3.048224
  C      -4.764274      5.195758      3.370360
  O      -5.808299      4.760731      2.889850
  N      -3.995288      4.423751      4.223290
  C      -2.901784      4.833934      4.914570
  C      -2.986241      6.836151      2.596062
  C     -10.481268     -3.179999      6.477598
  C      -9.107685     -3.168231      5.791069
  C      -8.986010     -2.056638      4.778576
  C      -9.480234     -2.218673      3.476657
  C      -9.462740     -1.158713      2.566671
  C      -8.978168      0.091006      2.951423
  C      -8.441363      0.261002      4.232617
  C      -7.942478      1.609877      4.670620
  O      -8.664326      2.605209      4.565070
  N      -6.645461      1.610666      5.162458
  C      -6.344100      2.465652      6.112210
  C      -8.433866     -0.817586      5.126523
  H      -3.947503     -5.153151      7.537643
  H      -3.628863     -3.445775      7.917331
  H      -4.416788     -4.492978      9.125469
  H      -6.440400     -4.701201      7.646847
  H      -6.107947     -3.004677      8.017205
  H      -6.168212     -5.570297      5.355392
  H      -6.082278     -5.018359      2.933318
  H      -5.522263     -2.686581      2.201912
  H      -2.932156     -1.248605      5.632997
  H      -5.196008     -1.499578      6.315120
  H      -0.154423      8.440424     -0.253199
  H      -1.489387      7.261550     -0.195780
  H      -1.845629      8.997557     -0.320311
  H      -0.496487      7.632281      2.094993
  H      -0.849055      9.364072      1.970045
  H      -3.195111     10.187972      2.079621
  H      -5.508159      9.763643      2.882776
  H      -6.225340      7.438781      3.461054
  H      -2.571253      5.877311      5.014962
  H      -2.281927      6.005678      2.498594
  H     -11.286090     -3.311455      5.739473
  H     -10.661290     -2.229980      7.002186
  H     -10.551030     -3.997301      7.211025
  H      -8.937979     -4.136200      5.293394
  H      -8.319087     -3.063623      6.552154
  H      -9.883332     -3.189024      3.174196
  H      -9.842213     -1.304911      1.553351
  H      -8.986797      0.934284      2.259429
  H      -7.133805      2.960720      6.705839
  H      -8.004703     -0.678991      6.122357
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.757620199161
  N      -2.589511      0.811660      5.965753
  Mo     -3.780366      2.297076      4.910263
  N      -5.047957      2.777655      6.445360
  C      -4.749972      3.652345      7.564793
  C      -3.859775      2.999101      8.630046
  N      -2.525876      2.678604      8.174947
  C      -2.000391      1.345797      8.309206
  C      -1.566708      0.703585      6.975204
  C      -1.629384      3.764337      7.879226
  C      -1.224742      3.917910      6.385798
  N      -2.338334      3.779179      5.476994
  H      -0.644709      1.188001      6.618842
  H      -1.327634     -0.361819      7.149815
  H      -1.120059      1.315753      8.987705
  H      -2.780554      0.715485      8.758824
  H      -0.758304      4.910394      6.253889
  H      -0.465418      3.166846      6.126452
  H      -2.112405      4.701587      8.196008
  H      -0.688522      3.672765      8.460111
  H      -5.694036      3.959474      8.048335
  H      -4.264648      4.571012      7.198860
  H      -4.340388      2.069451      8.965395
  H      -3.841527      3.688846      9.500822
  C      -4.408784     -4.234975      8.133650
  C      -5.766855     -3.870944      7.516689
  C      -5.668323     -3.590262      6.039695
  C      -5.893115     -4.590025      5.083562
  C      -5.816848     -4.303252      3.718280
  C      -5.492104     -3.019364      3.286496
  C      -5.219258     -2.018515      4.226778
  C      -4.895298     -0.641708      3.734420
  O      -5.309410     -0.228078      2.656143
  N      -4.119802      0.165935      4.561836
  C      -3.186015     -0.234531      5.439773
  C      -5.328982     -2.311241      5.592288
  C      -1.255242      8.237155      0.113708
  C      -1.265503      8.338148      1.646148
  C      -2.635939      8.098108      2.226921
  C      -3.554516      9.147728      2.364938
  C      -4.849551      8.910633      2.832393
  C      -5.250099      7.619165      3.168654
  C      -4.338704      6.559824      3.065996
  C      -4.813200      5.169959      3.392029
  O      -5.870350      4.742774      2.935433
  N      -4.025336      4.390198      4.222537
  C      -2.920918      4.805092      4.899430
  C      -3.041661      6.809334      2.595425
  C     -10.476099     -3.139642      6.372192
  C      -9.094361     -3.121602      5.703221
  C      -8.955932     -1.994375      4.710764
  C      -9.425575     -2.136353      3.397735
  C      -9.390893     -1.062698      2.505265
  C      -8.914503      0.180980      2.917478
  C      -8.402494      0.331747      4.210497
  C      -7.912934      1.673122      4.685120
  O      -8.642278      2.663957      4.614779
  N      -6.619029      1.659527      5.189290
  C      -6.321664      2.493891      6.162146
  C      -8.411706     -0.760661      5.087158
  H      -3.988895     -5.128246      7.649346
  H      -3.690002     -3.411615      8.001496
  H      -4.502543     -4.438447      9.209958
  H      -6.487158     -4.687118      7.682191
  H      -6.171219     -2.982925      8.027895
  H      -6.163389     -5.596097      5.413433
  H      -6.027315     -5.084872      2.986257
  H      -5.464153     -2.762894      2.227267
  H      -2.915275     -1.284010      5.635514
  H      -5.209270     -1.509929      6.324239
  H      -0.247347      8.417494     -0.286498
  H      -1.581714      7.239577     -0.213761
  H      -1.938401      8.975828     -0.329564
  H      -0.558174      7.604001      2.062973
  H      -0.911501      9.336722      1.946790
  H      -3.251785     10.162585      2.095678
  H      -5.553031      9.739272      2.930150
  H      -6.265213      7.413535      3.510437
  H      -2.589671      5.848602      4.992549
  H      -2.341325      5.977642      2.484020
  H     -11.271693     -3.255157      5.621977
  H     -10.658822     -2.198277      6.910671
  H     -10.558102     -3.968788      7.090280
  H      -8.922755     -4.081154      5.190572
  H      -8.315007     -3.033996      6.475600
  H      -9.822386     -3.101601      3.072875
  H      -9.750635     -1.193064      1.482945
  H      -8.909745      1.033354      2.236893
  H      -7.114581      2.984187      6.755762
  H      -8.001383     -0.636918      6.092698
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.759029432806
  N      -2.612558      0.772292      5.960328
  Mo     -3.827040      2.264075      4.921769
  N      -5.036600      2.793582      6.514305
  C      -4.718650      3.667959      7.629948
  C      -3.801866      3.001563      8.663237
  N      -2.488042      2.670225      8.155872
  C      -1.965788      1.333533      8.288417
  C      -1.568989      0.672293      6.951289
  C      -1.599495      3.754057      7.825994
  C      -1.241085      3.901120      6.319819
  N      -2.377594      3.755766      5.437258
  H      -0.653031      1.149337      6.570611
  H      -1.330334     -0.392070      7.127594
  H      -1.069285      1.304643      8.943634
  H      -2.737190      0.714423      8.766045
  H      -0.780662      4.893044      6.167454
  H      -0.488482      3.151116      6.040334
  H      -2.072740      4.692009      8.152298
  H      -0.642783      3.668362      8.378931
  H      -5.651946      3.975141      8.132980
  H      -4.241983      4.586223      7.253103
  H      -4.276183      2.072606      9.007126
  H      -3.748949      3.683819      9.537074
  C      -4.472840     -4.193624      8.223750
  C      -5.813837     -3.855949      7.561645
  C      -5.679782     -3.610508      6.081959
  C      -5.878539     -4.630687      5.143215
  C      -5.779705     -4.372861      3.775712
  C      -5.460913     -3.095962      3.322175
  C      -5.210316     -2.076385      4.246661
  C      -4.902217     -0.703759      3.736471
  O      -5.318071     -0.300340      2.656090
  N      -4.137742      0.118694      4.565911
  C      -3.197907     -0.282812      5.435665
  C      -5.338661     -2.340067      5.614444
  C      -1.321408      8.215387      0.109430
  C      -1.312094      8.298510      1.641144
  C      -2.676932      8.069192      2.235960
  C      -3.578782      9.128227      2.399130
  C      -4.868883      8.902846      2.880216
  C      -5.281227      7.613952      3.205708
  C      -4.386079      6.544558      3.078426
  C      -4.881059      5.160101      3.398314
  O      -5.953500      4.753724      2.960479
  N      -4.086150      4.360864      4.207172
  C      -2.967797      4.781883      4.866284
  C      -3.094699      6.782714      2.593429
  C     -10.440998     -3.124849      6.257041
  C      -9.048747     -3.077549      5.616548
  C      -8.905068     -1.932425      4.648054
  C      -9.336704     -2.057963      3.321508
  C      -9.293504     -0.969208      2.451218
  C      -8.848129      0.272708      2.896460
  C      -8.373200      0.408008      4.203368
  C      -7.910356      1.744278      4.721184
  O      -8.644724      2.730197      4.675405
  N      -6.628853      1.719481      5.251486
  C      -6.318210      2.531976      6.243184
  C      -8.390840     -0.698898      5.058577
  H      -4.032045     -5.095047      7.776833
  H      -3.758531     -3.368775      8.088491
  H      -4.593083     -4.368474      9.301089
  H      -6.535664     -4.669605      7.727500
  H      -6.237395     -2.958038      8.037129
  H      -6.149719     -5.630244      5.487839
  H      -5.970988     -5.171270      3.058237
  H      -5.423336     -2.861673      2.258795
  H      -2.914925     -1.330749      5.622127
  H      -5.234679     -1.521263      6.327810
  H      -0.317161      8.387908     -0.299883
  H      -1.663630      7.226888     -0.226091
  H      -1.999552      8.966685     -0.317474
  H      -0.609410      7.551485      2.040674
  H      -0.942565      9.288353      1.948973
  H      -3.266311     10.141214      2.138890
  H      -5.559061      9.738746      2.997270
  H      -6.293330      7.417522      3.558924
  H      -2.635334      5.824780      4.952096
  H      -2.407568      5.944024      2.462385
  H     -11.220305     -3.235817      5.490808
  H     -10.646666     -2.197331      6.809130
  H     -10.526548     -3.967240      6.957086
  H      -8.854792     -4.024377      5.089561
  H      -8.285847     -2.996460      6.404336
  H      -9.709412     -3.021741      2.969218
  H      -9.623089     -1.086457      1.418226
  H      -8.836046      1.134613      2.228952
  H      -7.100714      3.012855      6.858213
  H      -8.009530     -0.587301      6.076177
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.760765474900
  N      -2.604799      0.748074      6.011622
  Mo     -3.816433      2.243500      4.962835
  N      -5.019552      2.804766      6.560184
  C      -4.696264      3.681832      7.670990
  C      -3.776118      3.019979      8.703092
  N      -2.467928      2.676655      8.191656
  C      -1.955312      1.338349      8.335433
  C      -1.564916      0.657086      7.007760
  C      -1.578244      3.752340      7.838799
  C      -1.224440      3.885308      6.329854
  N      -2.362756      3.740691      5.449338
  H      -0.646019      1.124788      6.620428
  H      -1.330146     -0.405516      7.201697
  H      -1.056267      1.310301      8.988597
  H      -2.730241      0.730675      8.823016
  H      -0.757329      4.873347      6.171536
  H      -0.476742      3.127723      6.055324
  H      -2.046268      4.695950      8.158123
  H      -0.616788      3.670356      8.385889
  H      -5.626762      3.991821      8.177323
  H      -4.219088      4.599143      7.289354
  H      -4.254743      2.096963      9.057858
  H      -3.712421      3.709527      9.571833
  C      -4.506131     -4.232097      8.220036
  C      -5.837251     -3.897440      7.534460
  C      -5.676046     -3.645201      6.057951
  C      -5.860156     -4.660924      5.110844
  C      -5.737322     -4.396235      3.745038
  C      -5.410367     -3.116443      3.303273
  C      -5.175829     -2.100437      4.237263
  C      -4.859064     -0.724322      3.739924
  O      -5.261209     -0.316069      2.655113
  N      -4.111286      0.094319      4.585430
  C      -3.177231     -0.310398      5.471049
  C      -5.326127     -2.371862      5.602509
  C      -1.407532      8.190493      0.055221
  C      -1.372380      8.287593      1.586828
  C      -2.726043      8.051832      2.206605
  C      -3.633413      9.105724      2.378015
  C      -4.914683      8.873754      2.882332
  C      -5.311844      7.583171      3.223696
  C      -4.410042      6.519195      3.089474
  C      -4.888708      5.133301      3.427599
  O      -5.967863      4.721023      3.009930
  N      -4.077165      4.339867      4.224051
  C      -2.960710      4.768092      4.874960
  C      -3.127920      6.763658      2.579732
  C     -10.481439     -3.043852      6.221917
  C      -9.077774     -3.026262      5.602187
  C      -8.896799     -1.884037      4.635013
  C      -9.303950     -2.004736      3.299525
  C      -9.230073     -0.916371      2.429134
  C      -8.778433      0.321316      2.883808
  C      -8.326948      0.450159      4.200634
  C      -7.868348      1.781042      4.732236
  O      -8.611180      2.762351      4.703061
  N      -6.584530      1.762579      5.262329
  C      -6.300843      2.569009      6.267354
  C      -8.373430     -0.656868      5.056236
  H      -4.053837     -5.131399      7.778439
  H      -3.791230     -3.403753      8.100315
  H      -4.646070     -4.410603      9.295325
  H      -6.558855     -4.715009      7.683801
  H      -6.273514     -3.002640      8.005926
  H      -6.137321     -5.662840      5.446562
  H      -5.915189     -5.191847      3.019897
  H      -5.353453     -2.876422      2.241547
  H      -2.892139     -1.357716      5.655235
  H      -5.230521     -1.557405      6.322972
  H      -0.411157      8.367874     -0.373247
  H      -1.747320      7.195487     -0.265401
  H      -2.099846      8.932720     -0.366617
  H      -0.656170      7.549870      1.981004
  H      -1.005901      9.283711      1.879682
  H      -3.332808     10.120005      2.105482
  H      -5.609829      9.705715      3.005144
  H      -6.316965      7.380981      3.595025
  H      -2.632635      5.812465      4.957888
  H      -2.436781      5.928640      2.441736
  H     -11.251547     -3.139293      5.443324
  H     -10.676008     -2.111054      6.770466
  H     -10.594901     -3.884392      6.921676
  H      -8.895993     -3.977784      5.078652
  H      -8.324813     -2.959992      6.401634
  H      -9.682754     -2.964488      2.940154
  H      -9.541040     -1.029673      1.389221
  H      -8.744627      1.183469      2.216615
  H      -7.093233      3.058629      6.860556
  H      -8.010885     -0.550058      6.081841
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.761123446131
  N      -2.642058      0.711207      6.068020
  Mo     -3.855570      2.221655      5.017793
  N      -5.007544      2.844989      6.639001
  C      -4.655246      3.724195      7.739773
  C      -3.722342      3.055622      8.753575
  N      -2.438625      2.679254      8.207025
  C      -1.945034      1.338755      8.368665
  C      -1.588962      0.626621      7.051042
  C      -1.538745      3.730470      7.816168
  C      -1.219493      3.842243      6.299914
  N      -2.381412      3.711973      5.448657
  H      -0.669889      1.074996      6.637114
  H      -1.362123     -0.434527      7.265865
  H      -1.033013      1.310269      9.006107
  H      -2.720666      0.753636      8.883741
  H      -0.737588      4.820655      6.125284
  H      -0.491740      3.067749      6.013897
  H      -1.980927      4.687387      8.136232
  H      -0.563812      3.636964      8.340334
  H      -5.572025      4.048560      8.260925
  H      -4.173325      4.634672      7.342901
  H      -4.211607      2.145818      9.129415
  H      -3.616319      3.751196      9.615805
  C      -4.573584     -4.260540      8.264159
  C      -5.894223     -3.946783      7.546205
  C      -5.700326     -3.691849      6.073253
  C      -5.847506     -4.709747      5.121011
  C      -5.698871     -4.440464      3.755956
  C      -5.383205     -3.153276      3.323391
  C      -5.184871     -2.134230      4.265175
  C      -4.876712     -0.751153      3.781191
  O      -5.272916     -0.340276      2.693624
  N      -4.136993      0.063376      4.633132
  C      -3.201646     -0.348258      5.519180
  C      -5.359494     -2.411378      5.627695
  C      -1.519479      8.146679     -0.012795
  C      -1.445597      8.252672      1.518358
  C      -2.785996      8.023945      2.172841
  C      -3.686027      9.082696      2.361674
  C      -4.956967      8.857113      2.899639
  C      -5.349659      7.567935      3.258030
  C      -4.453704      6.499202      3.107090
  C      -4.928511      5.117081      3.466480
  O      -6.020500      4.713302      3.071362
  N      -4.110010      4.320444      4.251541
  C      -2.980941      4.745510      4.883359
  C      -3.182460      6.736906      2.562381
  C     -10.433026     -3.004869      6.114746
  C      -9.023457     -2.984102      5.504066
  C      -8.827700     -1.817722      4.565457
  C      -9.216904     -1.905107      3.220496
  C      -9.130700     -0.794519      2.376295
  C      -8.683653      0.433072      2.868157
  C      -8.249458      0.527552      4.195244
  C      -7.808754      1.843628      4.770331
  O      -8.564332      2.818023      4.768412
  N      -6.532747      1.833070      5.321776
  C      -6.288939      2.628561      6.346053
  C      -8.307409     -0.600941      5.025008
  H      -4.096415     -5.155552      7.836474
  H      -3.865617     -3.421183      8.159398
  H      -4.737151     -4.438480      9.337952
  H      -6.609528     -4.773772      7.679054
  H      -6.355126     -3.056775      8.006381
  H      -6.115882     -5.717902      5.450542
  H      -5.846328     -5.239127      3.025219
  H      -5.306587     -2.910327      2.262598
  H      -2.911310     -1.394051      5.696571
  H      -5.289280     -1.597030      6.353274
  H      -0.532251      8.318959     -0.468065
  H      -1.870519      7.149744     -0.319363
  H      -2.220977      8.889137     -0.422473
  H      -0.720639      7.515352      1.899933
  H      -1.068408      9.249991      1.797333
  H      -3.388272     10.096043      2.076299
  H      -5.647113      9.693114      3.035546
  H      -6.346890      7.370811      3.655865
  H      -2.645056      5.787174      4.961902
  H      -2.496135      5.898725      2.410954
  H     -11.200147     -3.074483      5.328441
  H     -10.624258     -2.083214      6.685509
  H     -10.558417     -3.862705      6.793968
  H      -8.845532     -3.924945      4.959018
  H      -8.273320     -2.943755      6.310236
  H      -9.592250     -2.856786      2.832293
  H      -9.428512     -0.882205      1.328692
  H      -8.641453      1.312241      2.222658
  H      -7.088651      3.113057      6.929508
  H      -7.959621     -0.520180      6.059221
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.765272638187
  N      -2.663329      0.692351      6.133703
  Mo     -3.874524      2.204554      5.069534
  N      -5.004809      2.885937      6.698574
  C      -4.631254      3.773833      7.784519
  C      -3.691064      3.108338      8.791329
  N      -2.424351      2.704400      8.225756
  C      -1.943484      1.362778      8.413681
  C      -1.604538      0.619228      7.111044
  C      -1.516035      3.735765      7.803327
  C      -1.215912      3.819206      6.281580
  N      -2.391681      3.692593      5.448831
  H      -0.684881      1.051063      6.679688
  H      -1.382424     -0.438316      7.348408
  H      -1.026134      1.339494      9.044399
  H      -2.720627      0.797337      8.948168
  H      -0.721714      4.787841      6.087807
  H      -0.503461      3.029919      5.997376
  H      -1.940047      4.704302      8.113727
  H      -0.534986      3.637384      8.315831
  H      -5.538354      4.113611      8.312488
  H      -4.145833      4.675540      7.371136
  H      -4.187638      2.212451      9.190553
  H      -3.556173      3.814909      9.641040
  C      -4.586429     -4.333195      8.260806
  C      -5.903218     -4.013378      7.538399
  C      -5.698939     -3.738521      6.070207
  C      -5.835923     -4.744292      5.104089
  C      -5.677970     -4.456432      3.743085
  C      -5.363386     -3.162415      3.330687
  C      -5.175734     -2.154797      4.287486
  C      -4.869762     -0.764721      3.823624
  O      -5.260314     -0.345204      2.735742
  N      -4.140188      0.043560      4.683794
  C      -3.202775     -0.370466      5.572620
  C      -5.359643     -2.450609      5.644777
  C      -1.587489      8.074552     -0.052938
  C      -1.495805      8.200432      1.475917
  C      -2.829817      7.980485      2.147326
  C      -3.726704      9.042228      2.333605
  C      -4.992327      8.823985      2.888228
  C      -5.382128      7.539138      3.265538
  C      -4.488841      6.467622      3.115864
  C      -4.959387      5.090467      3.496028
  O      -6.056868      4.686166      3.114089
  N      -4.132770      4.298556      4.273867
  C      -2.997664      4.727052      4.882933
  C      -3.222677      6.697602      2.555373
  C     -10.397838     -2.975563      6.032879
  C      -8.988535     -2.945860      5.421250
  C      -8.790636     -1.755255      4.512849
  C      -9.175542     -1.809147      3.164929
  C      -9.090957     -0.677100      2.348887
  C      -8.650223      0.539467      2.873970
  C      -8.218995      0.599891      4.204291
  C      -7.793662      1.900595      4.817423
  O      -8.569214      2.859718      4.861072
  N      -6.516893      1.904375      5.369068
  C      -6.287936      2.692435      6.409528
  C      -8.273787     -0.549550      5.005731
  H      -4.104746     -5.222671      7.826490
  H      -3.878361     -3.491923      8.170321
  H      -4.756968     -4.523525      9.331553
  H      -6.618441     -4.842569      7.656155
  H      -6.368867     -3.130020      8.006756
  H      -6.102612     -5.757655      5.418853
  H      -5.816771     -5.245949      3.000820
  H      -5.280764     -2.904267      2.273816
  H      -2.902058     -1.413303      5.743823
  H      -5.297405     -1.646842      6.382533
  H      -0.605397      8.240112     -0.521973
  H      -1.942938      7.073975     -0.342177
  H      -2.293339      8.811957     -0.464416
  H      -0.766550      7.468298      1.859350
  H      -1.114797      9.200759      1.738615
  H      -3.430962     10.051948      2.033482
  H      -5.680127      9.662253      3.022190
  H      -6.375184      7.347820      3.676426
  H      -2.660912      5.768902      4.953352
  H      -2.538064      5.857627      2.406147
  H     -11.166346     -3.020940      5.246070
  H     -10.584459     -2.068125      6.627554
  H     -10.526488     -3.850318      6.689800
  H      -8.815149     -3.873346      4.852328
  H      -8.237089     -2.929752      6.227186
  H      -9.547036     -2.751786      2.751621
  H      -9.385725     -0.739231      1.298634
  H      -8.610109      1.435496      2.252183
  H      -7.085700      3.183270      6.986509
  H      -7.929390     -0.494748      6.042643
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.767151829185
  N      -2.685464      0.673798      6.201443
  Mo     -3.892754      2.188154      5.122488
  N      -5.002978      2.927763      6.755632
  C      -4.608379      3.824105      7.826340
  C      -3.662160      3.161384      8.826968
  N      -2.412715      2.729193      8.244857
  C      -1.944660      1.387123      8.459912
  C      -1.621764      0.612244      7.173645
  C      -1.495807      3.739608      7.791884
  C      -1.213561      3.794616      6.265652
  N      -2.402211      3.672694      5.450654
  H      -0.701466      1.027105      6.725816
  H      -1.404150     -0.441052      7.434061
  H      -1.022545      1.369059      9.084640
  H      -2.723492      0.841953      9.012793
  H      -0.706549      4.752658      6.053166
  H      -0.516814      2.990264      5.984638
  H      -1.901457      4.719608      8.091647
  H      -0.509440      3.635569      8.293820
  H      -5.505646      4.180168      8.360076
  H      -4.118855      4.716394      7.396588
  H      -4.166238      2.280366      9.249495
  H      -3.498889      3.878613      9.663279
  C      -4.596233     -4.407343      8.252499
  C      -5.910396     -4.080992      7.528078
  C      -5.697816     -3.784330      6.065083
  C      -5.825372     -4.776626      5.084287
  C      -5.659312     -4.468538      3.727802
  C      -5.346025     -3.167530      3.337069
  C      -5.168440     -2.172657      4.309746
  C      -4.864224     -0.775558      3.867594
  O      -5.248786     -0.346410      2.779610
  N      -4.144208      0.025185      4.735885
  C      -3.205017     -0.391884      5.627582
  C      -5.360819     -2.488726      5.661192
  C      -1.653553      7.999427     -0.091471
  C      -1.545393      8.146550      1.434607
  C      -2.873387      7.935399      2.121752
  C      -3.767953      8.999743      2.303644
  C      -5.028507      8.788781      2.873857
  C      -5.414834      7.508561      3.270761
  C      -4.523448      6.434644      3.124056
  C      -4.988774      5.062711      3.525474
  O      -6.091089      4.657098      3.155839
  N      -4.154619      4.276434      4.297076
  C      -3.014331      4.708173      4.883644
  C      -3.262051      6.656950      2.548958
  C     -10.356627     -2.945372      5.954777
  C      -8.948870     -2.905784      5.339350
  C      -8.751549     -1.691443      4.461427
  C      -9.135239     -1.711836      3.112240
  C      -9.054888     -0.558904      2.324710
  C      -8.619985      0.645978      2.881915
  C      -8.188722      0.672327      4.213667
  C      -7.778369      1.956591      4.863263
  O      -8.574009      2.897656      4.952829
  N      -6.500665      1.976518      5.414160
  C      -6.287436      2.757500      6.470276
  C      -8.237723     -0.497429      4.986390
  H      -4.110312     -5.290476      7.809801
  H      -3.888474     -3.563962      8.176395
  H      -4.772124     -4.611494      9.320029
  H      -6.624919     -4.912637      7.630767
  H      -6.380487     -3.205192      8.006350
  H      -6.089799     -5.795411      5.383308
  H      -5.789988     -5.247813      2.973334
  H      -5.257933     -2.892972      2.284643
  H      -2.894684     -1.431826      5.792405
  H      -5.306248     -1.696783      6.411990
  H      -0.676437      8.158211     -0.573491
  H      -2.012455      6.994994     -0.362693
  H      -2.363872      8.730995     -0.505868
  H      -0.811692      7.420426      1.821072
  H      -1.161450      9.150092      1.680462
  H      -3.474673     10.005584      1.988223
  H      -5.714583      9.629028      3.004492
  H      -6.403873      7.323028      3.693832
  H      -2.676795      5.750193      4.945979
  H      -2.578405      5.815530      2.403368
  H     -11.128129     -2.967025      5.169778
  H     -10.537958     -2.052886      6.573367
  H     -10.486646     -3.836558      6.589271
  H      -8.780580     -3.819215      4.746599
  H      -8.194427     -2.913317      6.142818
  H      -9.503235     -2.645001      2.674802
  H      -9.348983     -0.595547      1.273092
  H      -8.583999      1.558375      2.284391
  H      -7.082862      3.255803      7.039992
  H      -7.894307     -0.468611      6.024535
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.768429872185
  N      -2.696257      0.659520      6.246630
  Mo     -3.904875      2.175713      5.162539
  N      -4.999520      2.953112      6.799654
  C      -4.588396      3.852471      7.860844
  C      -3.636386      3.189269      8.854795
  N      -2.398404      2.741123      8.259877
  C      -1.936248      1.398929      8.489281
  C      -1.626089      0.605947      7.211922
  C      -1.479053      3.739965      7.785822
  C      -1.210566      3.777358      6.256328
  N      -2.407548      3.657329      5.453016
  H      -0.707524      1.011636      6.751701
  H      -1.409124     -0.444243      7.485172
  H      -1.009700      1.383884      9.107818
  H      -2.714059      0.865486      9.054799
  H      -0.696464      4.728681      6.031060
  H      -0.523620      2.964103      5.977005
  H      -1.874443      4.726179      8.079103
  H      -0.488445      3.634312      8.279291
  H      -5.477835      4.218481      8.400918
  H      -4.096940      4.739081      7.421250
  H      -4.143610      2.316705      9.290920
  H      -3.454929      3.911236      9.683404
  C      -4.573221     -4.457332      8.259397
  C      -5.890829     -4.136694      7.538799
  C      -5.681288     -3.823534      6.078575
  C      -5.801514     -4.807030      5.088284
  C      -5.634093     -4.484978      3.734845
  C      -5.327634     -3.178450      3.357556
  C      -5.160437     -2.191028      4.339825
  C      -4.863554     -0.788205      3.910535
  O      -5.249146     -0.354115      2.824075
  N      -4.146270      0.009159      4.781147
  C      -3.204547     -0.409102      5.664562
  C      -5.353371     -2.521387      5.687814
  C      -1.712299      7.942858     -0.122877
  C      -1.589000      8.104683      1.400611
  C      -2.910724      7.900359      2.102142
  C      -3.802571      8.966867      2.283836
  C      -5.058057      8.761514      2.867662
  C      -5.441673      7.484793      3.278272
  C      -4.552622      6.408885      3.131272
  C      -5.014576      5.040476      3.547041
  O      -6.120930      4.634543      3.188833
  N      -4.173135      4.257516      4.312574
  C      -3.024370      4.692546      4.888395
  C      -3.296164      6.625394      2.542969
  C     -10.365309     -2.905540      5.865795
  C      -8.951896     -2.864058      5.263423
  C      -8.739921     -1.634053      4.410877
  C      -9.112375     -1.626357      3.058518
  C      -9.023382     -0.458110      2.294666
  C      -8.589519      0.734173      2.879523
  C      -8.168813      0.732010      4.215015
  C      -7.770054      2.001572      4.896590
  O      -8.577863      2.929454      5.015807
  N      -6.491904      2.028165      5.447328
  C      -6.284939      2.804175      6.513079
  C      -8.226577     -0.452581      4.964364
  H      -4.079365     -5.331934      7.808710
  H      -3.873121     -3.607052      8.190618
  H      -4.746751     -4.672657      9.325112
  H      -6.596949     -4.976194      7.634064
  H      -6.369072     -3.270196      8.025784
  H      -6.058376     -5.830539      5.377366
  H      -5.756306     -5.258194      2.972888
  H      -5.235356     -2.893708      2.308171
  H      -2.887115     -1.447441      5.822550
  H      -5.304420     -1.737175      6.446837
  H      -0.739965      8.096295     -0.616133
  H      -2.074539      6.936113     -0.380541
  H      -2.426330      8.670694     -0.537357
  H      -0.851672      7.382286      1.787046
  H      -1.202319      9.110222      1.633494
  H      -3.511432      9.969799      1.957590
  H      -5.742126      9.603343      2.998028
  H      -6.426867      7.303576      3.711875
  H      -2.686198      5.734613      4.946354
  H      -2.614488      5.782478      2.397355
  H     -11.129981     -2.906919      5.073911
  H     -10.546181     -2.023735      6.499568
  H     -10.506811     -3.807700      6.482028
  H      -8.784347     -3.767273      4.654976
  H      -8.204957     -2.891668      6.073204
  H      -9.479938     -2.549385      2.599875
  H      -9.309434     -0.472971      1.240399
  H      -8.547386      1.658626      2.301433
  H      -7.077852      3.310962      7.076777
  H      -7.892722     -0.445346      6.005908
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.769836806105
  N      -2.727149      0.647235      6.307025
  Mo     -3.936156      2.160833      5.208712
  N      -4.999436      2.994256      6.853683
  C      -4.566185      3.904924      7.896224
  C      -3.602948      3.247127      8.881456
  N      -2.387422      2.768612      8.263187
  C      -1.934841      1.428253      8.522550
  C      -1.646011      0.605224      7.261010
  C      -1.458959      3.744653      7.758564
  C      -1.214632      3.751199      6.224757
  N      -2.427794      3.635851      5.444741
  H      -0.729262      0.993462      6.781736
  H      -1.433173     -0.440368      7.554282
  H      -1.001837      1.419808      9.131646
  H      -2.711404      0.915758      9.108532
  H      -0.690200      4.690682      5.974979
  H      -0.545317      2.922952      5.947256
  H      -1.833303      4.742300      8.040614
  H      -0.463075      3.631332      8.239583
  H      -5.445186      4.285022      8.443513
  H      -4.075851      4.781925      7.436586
  H      -4.113437      2.390184      9.343872
  H      -3.389971      3.979316      9.693400
  C      -4.597996     -4.508049      8.265830
  C      -5.906368     -4.186317      7.529803
  C      -5.677695     -3.861084      6.075162
  C      -5.776380     -4.837563      5.075953
  C      -5.592561     -4.503491      3.727364
  C      -5.293707     -3.191174      3.364792
  C      -5.150425     -2.210059      4.356997
  C      -4.864364     -0.800693      3.943421
  O      -5.247132     -0.359641      2.858159
  N      -4.162195     -0.005713      4.825856
  C      -3.214277     -0.424344      5.716589
  C      -5.355929     -2.553058      5.699446
  C      -1.790288      7.874912     -0.167094
  C      -1.631623      8.043323      1.352165
  C      -2.940258      7.858800      2.083220
  C      -3.814244      8.937084      2.279552
  C      -5.059296      8.749848      2.891365
  C      -5.449789      7.479813      3.315470
  C      -4.577760      6.392153      3.153535
  C      -5.047967      5.031457      3.584536
  O      -6.163914      4.637019      3.243450
  N      -4.202473      4.243166      4.339488
  C      -3.047876      4.673449      4.884678
  C      -3.331778      6.590347      2.537478
  C     -10.343905     -2.892307      5.775090
  C      -8.925477     -2.838379      5.186258
  C      -8.705872     -1.588556      4.364887
  C      -9.063830     -1.550071      3.009400
  C      -8.971947     -0.363897      2.274233
  C      -8.548536      0.815661      2.891520
  C      -8.140532      0.782573      4.230420
  C      -7.763272      2.036281      4.949381
  O      -8.588087      2.945268      5.096851
  N      -6.489666      2.075234      5.509521
  C      -6.286411      2.855852      6.579736
  C      -8.201813     -0.419145      4.951687
  H      -4.095526     -5.378656      7.817205
  H      -3.899028     -3.655974      8.211382
  H      -4.785020     -4.729994      9.327787
  H      -6.611975     -5.027626      7.609119
  H      -6.393839     -3.324765      8.016191
  H      -6.027809     -5.865397      5.353630
  H      -5.696261     -5.271952      2.958132
  H      -5.189888     -2.897032      2.319126
  H      -2.883345     -1.458835      5.867577
  H      -5.322170     -1.775035      6.465410
  H      -0.827395      8.013143     -0.682600
  H      -2.170985      6.871665     -0.410908
  H      -2.503973      8.609262     -0.570226
  H      -0.894713      7.314400      1.726732
  H      -1.227576      9.044939      1.571660
  H      -3.517646      9.934724      1.942719
  H      -5.729637      9.600683      3.032784
  H      -6.427492      7.313138      3.770962
  H      -2.705038      5.714217      4.935796
  H      -2.663833      5.738803      2.380046
  H     -11.101837     -2.873966      4.977107
  H     -10.529808     -2.025691      6.427885
  H     -10.491832     -3.808488      6.368505
  H      -8.753207     -3.727267      4.558359
  H      -8.185946     -2.886544      6.001720
  H      -9.423768     -2.463023      2.525603
  H      -9.247780     -0.355028      1.217355
  H      -8.504394      1.753924      2.336598
  H      -7.075450      3.363878      7.145437
  H      -7.880624     -0.434953      5.996961
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.771087612603
  N      -2.761216      0.636599      6.371780
  Mo     -3.962762      2.154075      5.263210
  N      -4.999312      3.038836      6.911212
  C      -4.544071      3.956694      7.936887
  C      -3.573375      3.299589      8.914507
  N      -2.378047      2.792296      8.279588
  C      -1.938564      1.450965      8.562953
  C      -1.670592      0.600459      7.315578
  C      -1.441122      3.747573      7.749106
  C      -1.214777      3.726553      6.212315
  N      -2.438851      3.617149      5.447559
  H      -0.754622      0.970471      6.820474
  H      -1.464309     -0.441247      7.626559
  H      -1.000598      1.443405      9.164534
  H      -2.716109      0.959517      9.165210
  H      -0.678250      4.653480      5.942053
  H      -0.562210      2.883489      5.940542
  H      -1.797255      4.755005      8.019677
  H      -0.441612      3.627043      8.220788
  H      -5.411927      4.351004      8.492109
  H      -4.052677      4.824235      7.460575
  H      -4.088477      2.457720      9.398845
  H      -3.333392      4.039507      9.711621
  C      -4.585195     -4.562981      8.258644
  C      -5.897915     -4.248076      7.527640
  C      -5.673472     -3.898527      6.077810
  C      -5.759533     -4.861807      5.064894
  C      -5.574175     -4.507196      3.721672
  C      -5.287638     -3.187076      3.378536
  C      -5.160052     -2.217764      4.384392
  C      -4.884536     -0.800299      3.991024
  O      -5.264922     -0.349836      2.908250
  N      -4.189215     -0.012499      4.883258
  C      -3.239104     -0.436399      5.769839
  C      -5.365496     -2.581676      5.721248
  C      -1.859808      7.792514     -0.217162
  C      -1.672964      7.976950      1.296949
  C      -2.970227      7.811803      2.052516
  C      -3.830623      8.899864      2.253548
  C      -5.066586      8.729864      2.888518
  C      -5.461345      7.467574      3.331029
  C      -4.602407      6.370382      3.163985
  C      -5.077142      5.017498      3.613990
  O      -6.201717      4.630868      3.292499
  N      -4.226270      4.228921      4.361876
  C      -3.060408      4.656317      4.885840
  C      -3.365228      6.551238      2.525395
  C     -10.310921     -2.893429      5.664323
  C      -8.887557     -2.811117      5.091034
  C      -8.670304     -1.534699      4.311500
  C      -9.018776     -1.455432      2.955496
  C      -8.931967     -0.245610      2.259409
  C      -8.521577      0.916457      2.917153
  C      -8.122770      0.842989      4.257101
  C      -7.767559      2.075410      5.020263
  O      -8.612421      2.958630      5.207734
  N      -6.491627      2.128665      5.573556
  C      -6.287754      2.914541      6.645490
  C      -8.180125     -0.381108      4.939745
  H      -4.071660     -5.420459      7.797676
  H      -3.897486     -3.701432      8.216138
  H      -4.768867     -4.802343      9.317298
  H      -6.591186     -5.100587      7.595038
  H      -6.396981     -3.400695      8.026695
  H      -5.999656     -5.896099      5.327638
  H      -5.665709     -5.266197      2.941750
  H      -5.179736     -2.878138      2.337608
  H      -2.903123     -1.470365      5.910826
  H      -5.338860     -1.814878      6.498682
  H      -0.905128      7.915820     -0.751159
  H      -2.253838      6.790132     -0.442219
  H      -2.573893      8.528537     -0.616256
  H      -0.935748      7.246168      1.667055
  H      -1.256741      8.977338      1.498091
  H      -3.530815      9.891366      1.902166
  H      -5.726478      9.588104      3.033408
  H      -6.432563      7.314372      3.804551
  H      -2.710715      5.695374      4.926315
  H      -2.707836      5.692326      2.364358
  H     -11.061433     -2.856452      4.860115
  H     -10.509623     -2.048540      6.341220
  H     -10.457299     -3.828240      6.228152
  H      -8.702500     -3.678971      4.437911
  H      -8.155882     -2.878631      5.911961
  H      -9.368276     -2.355027      2.440273
  H      -9.200714     -0.205053      1.201584
  H      -8.480901      1.872609      2.393565
  H      -7.072777      3.430041      7.208601
  H      -7.867103     -0.427669      5.986446
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.772174945988
  N      -2.794374      0.632415      6.426790
  Mo     -3.992032      2.150085      5.307412
  N      -5.003882      3.077934      6.954723
  C      -4.528458      4.002968      7.964534
  C      -3.550518      3.348171      8.936129
  N      -2.373281      2.815753      8.287077
  C      -1.942201      1.476221      8.592982
  C      -1.693081      0.602361      7.358602
  C      -1.428702      3.751595      7.734970
  C      -1.218539      3.704812      6.196569
  N      -2.452685      3.600954      5.446984
  H      -0.779393      0.956647      6.847723
  H      -1.490811     -0.435186      7.685250
  H      -0.999394      1.471725      9.186999
  H      -2.718837      1.002498      9.210269
  H      -0.671650      4.619753      5.906885
  H      -0.581432      2.848358      5.930547
  H      -1.768425      4.767607      7.994340
  H      -0.426599      3.624109      8.199254
  H      -5.386242      4.410635      8.525836
  H      -4.036464      4.861182      7.472137
  H      -4.068367      2.520129      9.440882
  H      -3.286874      4.095597      9.718504
  C      -4.552305     -4.617387      8.252741
  C      -5.872255     -4.313821      7.530204
  C      -5.657638     -3.939148      6.084940
  C      -5.729029     -4.889780      5.059133
  C      -5.545541     -4.514780      3.721149
  C      -5.276174     -3.186543      3.396384
  C      -5.166816     -2.227992      4.414725
  C      -4.905928     -0.802587      4.038396
  O      -5.284912     -0.345997      2.957406
  N      -4.218284     -0.017511      4.937842
  C      -3.263358     -0.441723      5.821139
  C      -5.369927     -2.612635      5.746295
  C      -1.915025      7.721635     -0.257087
  C      -1.702455      7.916865      1.252179
  C      -2.989480      7.772111      2.029162
  C      -3.834170      8.871231      2.235811
  C      -5.061762      8.719701      2.891520
  C      -5.463740      7.465106      3.349037
  C      -4.620140      6.357041      3.175900
  C      -5.102113      5.012251      3.642268
  O      -6.234761      4.635160      3.338083
  N      -4.248396      4.220946      4.383632
  C      -3.071947      4.641579      4.885890
  C      -3.391080      6.519350      2.517117
  C     -10.305625     -2.890154      5.560414
  C      -8.875298     -2.785393      5.008769
  C      -8.655060     -1.488110      4.265962
  C      -8.992663     -1.373007      2.909909
  C      -8.905533     -0.144276      2.248010
  C      -8.503066      1.000308      2.940342
  C      -8.114950      0.891182      4.280977
  C      -7.776166      2.103731      5.080759
  O      -8.634894      2.967429      5.296593
  N      -6.499885      2.167379      5.630303
  C      -6.293769      2.963380      6.698292
  C      -8.174785     -0.350648      4.930208
  H      -4.026083     -5.459429      7.777918
  H      -3.879002     -3.744342      8.220918
  H      -4.728651     -4.875148      9.308279
  H      -6.549523     -5.179767      7.587386
  H      -6.384404     -3.482868      8.043267
  H      -5.952915     -5.931082      5.307878
  H      -5.622900     -5.264911      2.931251
  H      -5.165703     -2.863395      2.360054
  H      -2.920886     -1.474009      5.955649
  H      -5.353854     -1.856606      6.534460
  H      -0.967664      7.829510     -0.807124
  H      -2.323738      6.721908     -0.467164
  H      -2.627082      8.462116     -0.651442
  H      -0.967365      7.181408      1.617174
  H      -1.272225      8.914190      1.438419
  H      -3.528763      9.856707      1.872684
  H      -5.709407      9.586415      3.040814
  H      -6.429009      7.326569      3.838881
  H      -2.713282      5.677955      4.916612
  H      -2.745578      5.652224      2.352216
  H     -11.045579     -2.837180      4.747394
  H     -10.518522     -2.063791      6.255562
  H     -10.454012     -3.839660      6.098509
  H      -8.676217     -3.635414      4.336536
  H      -8.155022     -2.869432      5.837965
  H      -9.334995     -2.259310      2.367630
  H      -9.166401     -0.075769      1.189714
  H      -8.461331      1.970811      2.443978
  H      -7.074218      3.487447      7.258760
  H      -7.871484     -0.424582      5.978185
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.773413388668
  N      -2.831539      0.627239      6.493480
  Mo     -4.020356      2.145666      5.360850
  N      -5.002572      3.123887      7.006173
  C      -4.506748      4.058734      7.995910
  C      -3.520594      3.407331      8.961256
  N      -2.365407      2.844503      8.297725
  C      -1.945934      1.506234      8.630911
  C      -1.719522      0.603101      7.413380
  C      -1.412651      3.758260      7.720644
  C      -1.219907      3.680798      6.181031
  N      -2.463882      3.581479      5.446247
  H      -0.807373      0.936315      6.885928
  H      -1.524763     -0.429470      7.759205
  H      -0.998174      1.503732      9.216738
  H      -2.722400      1.055411      9.265024
  H      -0.662120      4.581430      5.868259
  H      -0.599609      2.809648      5.924363
  H      -1.734960      4.783413      7.965294
  H      -0.408081      3.624396      8.177327
  H      -5.353522      4.480124      8.564012
  H      -4.016094      4.906564      7.484705
  H      -4.040979      2.596239      9.490052
  H      -3.230433      4.163656      9.724963
  C      -4.542864     -4.665942      8.241265
  C      -5.865318     -4.371335      7.519955
  C      -5.652290     -3.972689      6.080932
  C      -5.707787     -4.909759      5.041896
  C      -5.520225     -4.514648      3.710563
  C      -5.263084     -3.179566      3.405556
  C      -5.171513     -2.233488      4.436999
  C      -4.920049     -0.801007      4.080372
  O      -5.292524     -0.334527      3.001426
  N      -4.247722     -0.021307      4.995788
  C      -3.291879     -0.448361      5.878120
  C      -5.378139     -2.638411      5.761834
  C      -1.979570      7.643319     -0.302860
  C      -1.738740      7.847744      1.200676
  C      -3.013426      7.724202      2.000851
  C      -3.840388      8.834951      2.215342
  C      -5.057593      8.702909      2.893823
  C      -5.466748      7.456583      3.366587
  C      -4.640453      6.337084      3.185411
  C      -5.129306      5.001117      3.670152
  O      -6.271880      4.635275      3.390792
  N      -4.270331      4.207518      4.403085
  C      -3.082290      4.622555      4.881511
  C      -3.421750      6.479797      2.503871
  C     -10.282049     -2.902214      5.447444
  C      -8.845264     -2.764002      4.921246
  C      -8.628792     -1.441833      4.223611
  C      -8.952295     -1.285600      2.868561
  C      -8.867280     -0.035813      2.247784
  C      -8.479981      1.088252      2.980668
  C      -8.106396      0.938739      4.321261
  C      -7.787792      2.127670      5.163074
  O      -8.664525      2.962696      5.416360
  N      -6.507742      2.206555      5.700178
  C      -6.294150      3.017230      6.760521
  C      -8.165508     -0.323118      4.929911
  H      -4.003474     -5.493006      7.755451
  H      -3.882549     -3.783089      8.223929
  H      -4.717691     -4.941677      9.292263
  H      -6.528167     -5.249067      7.562842
  H      -6.391365     -3.556321      8.043889
  H      -5.920715     -5.956667      5.275161
  H      -5.584057     -5.254737      2.910312
  H      -5.147547     -2.841952      2.374549
  H      -2.944134     -1.480020      6.002716
  H      -5.372258     -1.893499      6.560522
  H      -1.040906      7.735712     -0.869897
  H      -2.403319      6.646984     -0.497953
  H      -2.689586      8.388928     -0.690687
  H      -1.006159      7.106608      1.558788
  H      -1.293724      8.841214      1.371411
  H      -3.529358      9.814041      1.840584
  H      -5.691403      9.578486      3.049250
  H      -6.424374      7.333536      3.874887
  H      -2.714197      5.656047      4.897681
  H      -2.789867      5.603918      2.333639
  H     -11.010357     -2.832714      4.625430
  H     -10.514978     -2.100377      6.164282
  H     -10.427032     -3.869345      5.953675
  H      -8.626076     -3.590186      4.226084
  H      -8.137137     -2.865445      5.758531
  H      -9.281608     -2.156333      2.294351
  H      -9.116961      0.064868      1.189550
  H      -8.438837      2.074397      2.516236
  H      -7.069661      3.550920      7.318180
  H      -7.874226     -0.428705      5.978460
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.774588797694
  N      -2.878342      0.627494      6.561861
  Mo     -4.055418      2.146680      5.412566
  N      -5.008344      3.175970      7.050825
  C      -4.491312      4.120942      8.019648
  C      -3.498223      3.472796      8.980103
  N      -2.365942      2.876596      8.305232
  C      -1.959047      1.541332      8.668063
  C      -1.755784      0.608188      7.469570
  C      -1.401977      3.764084      7.704930
  C      -1.225081      3.653393      6.165657
  N      -2.478619      3.561958      5.445897
  H      -0.845017      0.917712      6.925276
  H      -1.569516     -0.418553      7.836307
  H      -1.006670      1.541131      9.246283
  H      -2.735689      1.115147      9.318698
  H      -0.653958      4.537100      5.829508
  H      -0.623939      2.765848      5.920430
  H      -1.704429      4.799103      7.932762
  H      -0.396350      3.620975      8.156382
  H      -5.326505      4.558108      8.593080
  H      -4.000692      4.956932      7.489187
  H      -4.022187      2.681203      9.534248
  H      -3.180700      4.238394      9.723227
  C      -4.510495     -4.726143      8.217251
  C      -5.841147     -4.440204      7.507669
  C      -5.640803     -4.010042      6.075752
  C      -5.684081     -4.928882      5.020070
  C      -5.501452     -4.507496      3.696196
  C      -5.261160     -3.164129      3.415513
  C      -5.184139     -2.234676      4.463242
  C      -4.945733     -0.794030      4.129453
  O      -5.310868     -0.317485      3.052174
  N      -4.287911     -0.019859      5.059206
  C      -3.330207     -0.448521      5.940092
  C      -5.386328     -2.666032      5.780534
  C      -2.033587      7.565055     -0.347508
  C      -1.765076      7.777397      1.150103
  C      -3.027919      7.678238      1.972041
  C      -3.834578      8.802480      2.192773
  C      -5.041779      8.692960      2.892780
  C      -5.460963      7.456093      3.381176
  C      -4.654527      6.323330      3.193604
  C      -5.152620      4.997859      3.697672
  O      -6.304612      4.645037      3.440577
  N      -4.291799      4.200509      4.423994
  C      -3.091194      4.604664      4.877744
  C      -3.445821      6.443327      2.490410
  C     -10.261843     -2.916675      5.338806
  C      -8.818957     -2.746767      4.839449
  C      -8.606208     -1.401439      4.187076
  C      -8.917087     -1.204042      2.834679
  C      -8.833833      0.065327      2.255041
  C      -8.460192      1.167436      3.027262
  C      -8.100225      0.977326      4.366363
  C      -7.802425      2.141757      5.248005
  O      -8.697675      2.945851      5.536709
  N      -6.519301      2.242395      5.771354
  C      -6.301718      3.071910      6.820289
  C      -8.158154     -0.303259      4.934181
  H      -3.959593     -5.534256      7.712865
  H      -3.865156     -3.832375      8.214474
  H      -4.675654     -5.025368      9.263341
  H      -6.486845     -5.331197      7.536591
  H      -6.379169     -3.645395      8.049989
  H      -5.881325     -5.982768      5.234717
  H      -5.554421     -5.234017      2.882862
  H      -5.146863     -2.807447      2.390831
  H      -2.977758     -1.479249      6.056755
  H      -5.389061     -1.936145      6.593003
  H      -1.103328      7.640044     -0.930663
  H      -2.474212      6.573321     -0.528080
  H      -2.739530      8.317552     -0.729353
  H      -1.037201      7.028737      1.502086
  H      -1.302900      8.765522      1.305699
  H      -3.515593      9.774297      1.806086
  H      -5.659744      9.578890      3.053117
  H      -6.411225      7.351124      3.907020
  H      -2.709758      5.633514      4.879023
  H      -2.829275      5.557392      2.316120
  H     -10.978480     -2.830355      4.508187
  H     -10.514718     -2.139565      6.075780
  H     -10.403406     -3.900218      5.813340
  H      -8.579601     -3.548851      4.123010
  H      -8.123003     -2.865623      5.684299
  H      -9.234718     -2.058071      2.229667
  H      -9.073492      0.198233      1.198070
  H      -8.419855      2.168278      2.595275
  H      -7.072666      3.614819      7.374473
  H      -7.878278     -0.440842      5.982109
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.775750370554
  N      -2.917197      0.630742      6.626769
  Mo     -4.082152      2.147268      5.458861
  N      -5.011034      3.220536      7.088239
  C      -4.479456      4.176366      8.037833
  C      -3.480670      3.533753      8.996345
  N      -2.368458      2.908516      8.313789
  C      -1.971227      1.577364      8.705355
  C      -1.786756      0.616892      7.525624
  C      -1.395274      3.774058      7.694661
  C      -1.229923      3.633302      6.156718
  N      -2.489898      3.545499      5.447353
  H      -0.876695      0.904371      6.968256
  H      -1.608869     -0.403916      7.911918
  H      -1.015690      1.580587      9.277890
  H      -2.748150      1.173437      9.369519
  H      -0.649186      4.502436      5.799771
  H      -0.643252      2.733086      5.923988
  H      -1.682950      4.816635      7.905794
  H      -0.389573      3.625242      8.143592
  H      -5.306308      4.625615      8.614238
  H      -3.990457      5.002226      7.490488
  H      -4.006859      2.759945      9.572846
  H      -3.141371      4.308164      9.719955
  C      -4.509621     -4.772211      8.191669
  C      -5.837086     -4.494948      7.472942
  C      -5.628268     -4.039690      6.050134
  C      -5.647190     -4.943221      4.980684
  C      -5.450741     -4.500650      3.666094
  C      -5.221610     -3.150965      3.408271
  C      -5.171333     -2.235713      4.469866
  C      -4.943523     -0.788079      4.158549
  O      -5.291021     -0.302070      3.079940
  N      -4.311948     -0.018162      5.110328
  C      -3.357295     -0.446467      5.995262
  C      -5.386516     -2.688549      5.777711
  C      -2.074554      7.494747     -0.386413
  C      -1.783768      7.712378      1.106027
  C      -3.036364      7.634209      1.945229
  C      -3.824907      8.770029      2.171087
  C      -5.023406      8.680019      2.888124
  C      -5.451842      7.451543      3.388929
  C      -4.663180      6.307423      3.196362
  C      -5.170063      4.991249      3.716491
  O      -6.329814      4.650234      3.479842
  N      -4.307599      4.190956      4.437993
  C      -3.097854      4.587476      4.873337
  C      -3.463279      6.407805      2.475796
  C     -10.241643     -2.934923      5.269078
  C      -8.799714     -2.733268      4.779472
  C      -8.600104     -1.367404      4.167841
  C      -8.912315     -1.132551      2.822041
  C      -8.834892      0.153212      2.279540
  C      -8.465203      1.233990      3.082824
  C      -8.107031      1.007444      4.416457
  C      -7.820623      2.148875      5.331627
  O      -8.729989      2.921858      5.658790
  N      -6.531716      2.267733      5.833959
  C      -6.305399      3.116467      6.869049
  C      -8.160217     -0.288797      4.947213
  H      -3.941990     -5.564008      7.680352
  H      -3.877842     -3.869418      8.209428
  H      -4.680660     -5.090198      9.231033
  H      -6.467713     -5.396955      7.481342
  H      -6.392947     -3.717616      8.022119
  H      -5.834215     -6.002245      5.177356
  H      -5.483446     -5.215753      2.841859
  H      -5.094992     -2.778834      2.390678
  H      -2.998568     -1.475911      6.103960
  H      -5.407652     -1.970922      6.600640
  H      -1.151421      7.555124     -0.982053
  H      -2.529282      6.507522     -0.555533
  H      -2.776233      8.253520     -0.763223
  H      -1.060936      6.956632      1.452883
  H      -1.307065      8.695344      1.249305
  H      -3.498617      9.735395      1.775022
  H      -5.627247      9.574725      3.052383
  H      -6.395638      7.362203      3.928846
  H      -2.705978      5.612383      4.860103
  H      -2.860702      5.513117      2.298198
  H     -10.956842     -2.833652      4.439117
  H     -10.505852     -2.182378      6.027014
  H     -10.372530     -3.933076      5.714806
  H      -8.548567     -3.511106      4.040746
  H      -8.105109     -2.867822      5.622748
  H      -9.224702     -1.970333      2.192420
  H      -9.074703      0.315443      1.226859
  H      -8.428086      2.246897      2.679774
  H      -7.072812      3.666722      7.420849
  H      -7.881605     -0.455118      5.991188
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.776943314511
  N      -2.962670      0.636329      6.704254
  Mo     -4.112045      2.152939      5.517992
  N      -5.013003      3.274344      7.136555
  C      -4.463489      4.241204      8.064075
  C      -3.457721      3.602924      9.018554
  N      -2.369299      2.944067      8.328102
  C      -1.984769      1.617301      8.750433
  C      -1.823354      0.626288      7.592702
  C      -1.385042      3.782857      7.688224
  C      -1.233861      3.609036      6.152343
  N      -2.501571      3.528310      5.455604
  H      -0.914243      0.886756      7.020558
  H      -1.655850     -0.387343      8.001472
  H      -1.025361      1.622560      9.316192
  H      -2.761993      1.239761      9.429535
  H      -0.641051      4.460281      5.772828
  H      -0.665207      2.694154      5.933334
  H      -1.654420      4.833770      7.881040
  H      -0.379413      3.625576      8.134178
  H      -5.279400      4.704915      8.644791
  H      -3.976065      5.055178      7.497897
  H      -3.986061      2.850293      9.620502
  H      -3.092798      4.386052      9.719678
  C      -4.488140     -4.828899      8.154276
  C      -5.820277     -4.554234      7.443229
  C      -5.618686     -4.066010      6.030195
  C      -5.627301     -4.947696      4.942563
  C      -5.431864     -4.476829      3.637856
  C      -5.213570     -3.120456      3.408196
  C      -5.175249     -2.225904      4.487725
  C      -4.955575     -0.771238      4.203312
  O      -5.291800     -0.270369      3.127713
  N      -4.346255     -0.010167      5.176231
  C      -3.392494     -0.440467      6.062010
  C      -5.390220     -2.707055      5.785527
  C      -2.140351      7.398652     -0.439302
  C      -1.816965      7.629233      1.044313
  C      -3.053601      7.579814      1.908755
  C      -3.819875      8.730070      2.137483
  C      -5.005117      8.666331      2.878727
  C      -5.442448      7.450166      3.401144
  C      -4.675561      6.292001      3.205657
  C      -5.191006      4.988960      3.750127
  O      -6.359673      4.661329      3.539161
  N      -4.325483      4.185318      4.463864
  C      -3.104041      4.570639      4.874801
  C      -3.488699      6.366028      2.461028
  C     -10.225365     -2.949245      5.155151
  C      -8.777233     -2.720704      4.696851
  C      -8.576691     -1.333251      4.137244
  C      -8.873341     -1.051736      2.797173
  C      -8.792479      0.252289      2.301442
  C      -8.435083      1.304665      3.146773
  C      -8.094667      1.032168      4.476353
  C      -7.829813      2.143607      5.433881
  O      -8.758517      2.875817      5.799905
  N      -6.537301      2.293632      5.915267
  C      -6.308769      3.164461      6.935272
  C      -8.150724     -0.281905      4.960360
  H      -3.911171     -5.602134      7.625451
  H      -3.868248     -3.918751      8.190453
  H      -4.653390     -5.171083      9.186774
  H      -6.436748     -5.465968      7.433423
  H      -6.386270     -3.797160      8.009839
  H      -5.804100     -6.012186      5.117459
  H      -5.456019     -5.175279      2.799258
  H      -5.085925     -2.727131      2.398768
  H      -3.028514     -1.468954      6.160987
  H      -5.419802     -2.006992      6.623111
  H      -1.228539      7.438720     -1.053628
  H      -2.612388      6.416329     -0.587892
  H      -2.838387      8.163141     -0.811110
  H      -1.098751      6.866838      1.386042
  H      -1.322756      8.606364      1.166402
  H      -3.486730      9.685863      1.724512
  H      -5.591718      9.571993      3.044998
  H      -6.376694      7.381700      3.960288
  H      -2.699228      5.590253      4.844321
  H      -2.903289      5.460399      2.281712
  H     -10.927638     -2.824651      4.317451
  H     -10.507584     -2.225017      5.933777
  H     -10.355913     -3.962930      5.564208
  H      -8.508112     -3.470636      3.935916
  H      -8.095794     -2.879043      5.546191
  H      -9.175674     -1.867407      2.134597
  H      -9.019754      0.451072      1.252319
  H      -8.394711      2.331244      2.780455
  H      -7.073896      3.720988      7.483401
  H      -7.886322     -0.484366      6.001572
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.778127373670
  N      -2.997380      0.643761      6.776603
  Mo     -4.135095      2.157921      5.574854
  N      -5.011814      3.317619      7.184138
  C      -4.447864      4.293929      8.092248
  C      -3.434732      3.660414      9.042715
  N      -2.367130      2.974774      8.344976
  C      -1.990523      1.653266      8.793285
  C      -1.849267      0.637433      7.654602
  C      -1.375244      3.792428      7.687953
  C      -1.236677      3.591106      6.154436
  N      -2.510706      3.514196      5.468638
  H      -0.942150      0.875093      7.069575
  H      -1.689632     -0.369464      8.082285
  H      -1.027339      1.661487      9.352091
  H      -2.766447      1.297295      9.485259
  H      -0.635858      4.427709      5.755474
  H      -0.681721      2.665318      5.947236
  H      -1.631167      4.849314      7.865071
  H      -0.369505      3.629711      8.131243
  H      -5.254460      4.768839      8.677141
  H      -3.963251      5.097859      7.509734
  H      -3.962901      2.925371      9.666020
  H      -3.048874      4.450601      9.723967
  C      -4.491219     -4.872130      8.127181
  C      -5.819062     -4.602636      7.406159
  C      -5.608033     -4.087124      6.004341
  C      -5.594245     -4.950087      4.901799
  C      -5.384596     -4.455513      3.608396
  C      -5.174961     -3.093752      3.404872
  C      -5.161468     -2.217083      4.499445
  C      -4.951086     -0.756150      4.241245
  O      -5.269111     -0.242400      3.166292
  N      -4.368601     -0.002721      5.236839
  C      -3.416736     -0.432669      6.124731
  C      -5.389805     -2.722192      5.785637
  C      -2.212888      7.297456     -0.493663
  C      -1.855080      7.543542      0.979388
  C      -3.073456      7.523079      1.870204
  C      -3.818175      8.687038      2.100252
  C      -4.988406      8.649579      2.866339
  C      -5.432393      7.446439      3.412437
  C      -4.686492      6.275073      3.215794
  C      -5.209172      4.985375      3.784976
  O      -6.385825      4.670681      3.600660
  N      -4.340041      4.178915      4.491099
  C      -3.109028      4.555107      4.881519
  C      -3.514302      6.322848      2.446583
  C     -10.210725     -2.958967      5.045550
  C      -8.759671     -2.703167      4.611982
  C      -8.562446     -1.294737      4.106842
  C      -8.850056     -0.964170      2.776183
  C      -8.767841      0.357262      2.329778
  C      -8.417078      1.377966      3.215546
  C      -8.089176      1.057306      4.537325
  C      -7.838863      2.135328      5.536666
  O      -8.783003      2.822472      5.948276
  N      -6.541933      2.312519      5.992593
  C      -6.308316      3.200897      6.998978
  C      -8.147709     -0.273505      4.972278
  H      -3.898715     -5.628437      7.591350
  H      -3.883985     -3.954994      8.186022
  H      -4.663152     -5.234385      9.151541
  H      -6.421080     -5.523349      7.373564
  H      -6.401857     -3.864083      7.979832
  H      -5.763022     -6.018883      5.056252
  H      -5.390296     -5.139714      2.757958
  H      -5.034254     -2.682673      2.404369
  H      -3.045633     -1.459485      6.214785
  H      -5.437539     -2.037051      6.634546
  H      -1.314016      7.316675     -1.127468
  H      -2.701110      6.319902     -0.618707
  H      -2.908240      8.066356     -0.861051
  H      -1.140447      6.775828      1.316415
  H      -1.345167      8.515185      1.077493
  H      -3.480183      9.632610      1.668504
  H      -5.558406      9.565531      3.033233
  H      -6.356004      7.398622      3.990893
  H      -2.693655      5.569960      4.834800
  H      -2.945897      5.406683      2.266549
  H     -10.904745     -2.808533      4.205388
  H     -10.506682     -2.266124      5.847145
  H     -10.337921     -3.987868      5.415361
  H      -8.476790     -3.422372      3.826784
  H      -8.086371     -2.887437      5.462436
  H      -9.145559     -1.755125      2.081547
  H      -8.987355      0.594344      1.287094
  H      -8.373344      2.417229      2.887533
  H      -7.071617      3.761000      7.546043
  H      -7.893209     -0.513488      6.007890
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.779335745880
  N      -3.029240      0.650821      6.850158
  Mo     -4.156623      2.163152      5.635637
  N      -5.006223      3.361583      7.236165
  C      -4.427049      4.347334      8.123184
  C      -3.404734      3.718230      9.067373
  N      -2.359552      3.005524      8.361639
  C      -1.990768      1.689168      8.834937
  C      -1.871462      0.648343      7.716298
  C      -1.361778      3.801477      7.685044
  C      -1.238628      3.572582      6.154068
  N      -2.519833      3.499533      5.480972
  H      -0.967375      0.862650      7.117830
  H      -1.718912     -0.351095      8.163309
  H      -1.023054      1.699644      9.385400
  H      -2.764269      1.355520      9.540458
  H      -0.630553      4.393950      5.734935
  H      -0.697718      2.636196      5.958466
  H      -1.604150      4.863944      7.846426
  H      -0.355076      3.633740      8.123826
  H      -5.223085      4.833401      8.713589
  H      -3.946661      5.141094      7.523604
  H      -3.930999      3.001264      9.712771
  H      -2.996855      4.514874      9.727466
  C      -4.495313     -4.911728      8.101311
  C      -5.820512     -4.642567      7.375292
  C      -5.603778     -4.101100      5.984181
  C      -5.576483     -4.945008      4.867175
  C      -5.357417     -4.427680      3.584523
  C      -5.152061     -3.061903      3.406084
  C      -5.153542     -2.203773      4.515087
  C      -4.948055     -0.738059      4.282004
  O      -5.250710     -0.209761      3.209642
  N      -4.390549      0.005531      5.299414
  C      -3.439347     -0.425091      6.188015
  C      -5.390961     -2.731598      5.790305
  C      -2.300460      7.188054     -0.545969
  C      -1.906459      7.453422      0.914305
  C      -3.104438      7.462775      1.832266
  C      -3.828277      8.639897      2.061355
  C      -4.981539      8.629404      2.853197
  C      -5.429689      7.440457      3.425950
  C      -4.704234      6.256432      3.230078
  C      -5.231707      4.981042      3.826543
  O      -6.416334      4.679845      3.673050
  N      -4.356796      4.171575      4.521728
  C      -3.116082      4.538955      4.888216
  C      -3.548421      6.277321      2.435741
  C     -10.205220     -2.957161      4.908791
  C      -8.745190     -2.684791      4.518183
  C      -8.537033     -1.258363      4.072404
  C      -8.796233     -0.876239      2.749988
  C      -8.700028      0.460502      2.356178
  C      -8.363393      1.445253      3.286799
  C      -8.066856      1.073505      4.602412
  C      -7.836424      2.113985      5.646060
  O      -8.797362      2.747512      6.102620
  N      -6.537416      2.328255      6.076151
  C      -6.303400      3.235610      7.068720
  C      -8.139740     -0.272279      4.985248
  H      -3.892308     -5.653344      7.556976
  H      -3.897302     -3.990345      8.180011
  H      -4.671100     -5.292804      9.117996
  H      -6.411586     -5.569385      7.322642
  H      -6.414952     -3.920399      7.957512
  H      -5.741262     -6.016946      5.001940
  H      -5.352405     -5.097224      2.722637
  H      -5.003187     -2.633284      2.414213
  H      -3.061066     -1.450196      6.268153
  H      -5.449646     -2.061429      6.650320
  H      -1.416157      7.185202     -1.199962
  H      -2.803706      6.215146     -0.643607
  H      -2.994159      7.959765     -0.910256
  H      -1.194095      6.682201      1.247831
  H      -1.382677      8.419928      0.985050
  H      -3.487445      9.574332      1.608458
  H      -5.535392      9.555267      3.019057
  H      -6.341284      7.413717      4.024341
  H      -2.691035      5.548973      4.823849
  H      -2.996392      5.351039      2.256960
  H     -10.880152     -2.774183      4.059757
  H     -10.519651     -2.296012      5.729765
  H     -10.339798     -3.999504      5.235368
  H      -8.444175     -3.373396      3.712608
  H      -8.091154     -2.900830      5.375862
  H      -9.079597     -1.638857      2.019710
  H      -8.896540      0.737874      1.318969
  H      -8.306137      2.495702      2.999102
  H      -7.066472      3.797881      7.613743
  H      -7.910106     -0.552262      6.016564
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.780540391448
  N      -3.059441      0.657546      6.919782
  Mo     -4.177858      2.167274      5.693477
  N      -4.999938      3.402752      7.284630
  C      -4.405912      4.397315      8.150566
  C      -3.374273      3.772292      9.088063
  N      -2.351395      3.033634      8.375154
  C      -1.989400      1.722938      8.872154
  C      -1.891722      0.658827      7.773376
  C      -1.348781      3.808139      7.679151
  C      -1.241364      3.552443      6.151257
  N      -2.529581      3.483089      5.491051
  H      -0.991421      0.850776      7.161911
  H      -1.745111     -0.332881      8.238940
  H      -1.017039      1.735542      9.413905
  H      -2.759761      1.410795      9.590679
  H      -0.626887      4.358649      5.712457
  H      -0.713976      2.606188      5.967220
  H      -1.578215      4.875612      7.824939
  H      -0.340986      3.635805      8.113214
  H      -5.191225      4.894289      8.746458
  H      -3.930086      5.180978      7.534391
  H      -3.897784      3.073073      9.754632
  H      -2.945061      4.574572      9.726964
  C      -4.504424     -4.946120      8.081715
  C      -5.825774     -4.678549      7.348065
  C      -5.601522     -4.113552      5.967606
  C      -5.558654     -4.939955      4.837978
  C      -5.328051     -4.402099      3.566065
  C      -5.127051     -3.032967      3.410863
  C      -5.145951     -2.191846      4.532476
  C      -4.945669     -0.722041      4.322958
  O      -5.231102     -0.180678      3.252409
  N      -4.412547      0.012335      5.360390
  C      -3.461645     -0.418063      6.249392
  C      -5.394356     -2.740195      5.796708
  C      -2.390555      7.084348     -0.593721
  C      -1.961057      7.366947      0.853129
  C      -3.138020      7.404301      1.796943
  C      -3.841564      8.593621      2.025795
  C      -4.977211      8.608536      2.842286
  C      -5.428272      7.433165      3.439915
  C      -4.722623      6.237415      3.244212
  C      -5.253704      4.975829      3.866422
  O      -6.445560      4.688993      3.744113
  N      -4.373486      4.162758      4.550374
  C      -3.123507      4.520785      4.893237
  C      -3.583914      6.232950      2.425654
  C     -10.199494     -2.947238      4.769285
  C      -8.730787     -2.662619      4.423202
  C      -8.510500     -1.220856      4.037480
  C      -8.738693     -0.787627      2.725375
  C      -8.626224      0.562077      2.384737
  C      -8.303286      1.508949      3.358455
  C      -8.041594      1.086381      4.665937
  C      -7.829280      2.086908      5.752387
  O      -8.804293      2.660727      6.255715
  N      -6.530148      2.341701      6.155422
  C      -6.297405      3.266970      7.134704
  C      -8.132089     -0.271952      4.996266
  H      -3.889924     -5.673565      7.531360
  H      -3.916137     -4.020617      8.179807
  H      -4.685449     -5.344376      9.090719
  H      -6.405517     -5.611148      7.275852
  H      -6.432826     -3.972119      7.936277
  H      -5.719185     -6.014545      4.954531
  H      -5.310365     -5.058229      2.694209
  H      -4.968019     -2.588516      2.427621
  H      -3.076175     -1.441214      6.321064
  H      -5.465324     -2.083765      6.666291
  H      -1.521305      7.060360     -1.266944
  H      -2.907709      6.116566     -0.664885
  H      -3.082718      7.858989     -0.954413
  H      -1.250631      6.592303      1.182579
  H      -1.424829      8.328063      0.897605
  H      -3.498854      9.517419      1.553205
  H      -5.515350      9.543583      3.007730
  H      -6.327275      7.426294      4.057495
  H      -2.688948      5.525590      4.811225
  H      -3.047815      5.297314      2.247543
  H     -10.854339     -2.730040      3.912765
  H     -10.531987     -2.317991      5.607921
  H     -10.342604     -4.001120      5.051782
  H      -8.411815     -3.320493      3.599119
  H      -8.097070     -2.911741      5.287048
  H      -9.009160     -1.520403      1.960632
  H      -8.797437      0.879432      1.354623
  H      -8.229731      2.568617      3.111193
  H      -7.060993      3.829999      7.678143
  H      -7.930266     -0.591854      6.021747
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.781779445429
  N      -3.093866      0.666272      6.984569
  Mo     -4.200791      2.172988      5.744462
  N      -4.996376      3.445637      7.323543
  C      -4.389598      4.449593      8.168237
  C      -3.349821      3.829024      9.100562
  N      -2.349314      3.063006      8.383478
  C      -1.995567      1.758496      8.905442
  C      -1.917842      0.671188      7.827722
  C      -1.340264      3.814174      7.669455
  C      -1.246672      3.530778      6.145601
  N      -2.540901      3.466125      5.496652
  H      -1.020440      0.840203      7.205534
  H      -1.778004     -0.312177      8.312379
  H      -1.019645      1.772800      9.440293
  H      -2.764022      1.468745      9.635140
  H      -0.624901      4.320663      5.687763
  H      -0.733255      2.574553      5.974802
  H      -1.555910      4.886570      7.798384
  H      -0.332356      3.636490      8.100676
  H      -5.165109      4.957338      8.768113
  H      -3.918195      5.223005      7.536003
  H      -3.871149      3.148883      9.788054
  H      -2.899756      4.636667      9.717426
  C      -4.514087     -4.977795      8.056187
  C      -5.830338     -4.710875      7.313212
  C      -5.596798     -4.123023      5.943855
  C      -5.536797     -4.932163      4.802485
  C      -5.293814     -4.374467      3.541730
  C      -5.098036     -3.002342      3.409178
  C      -5.135877     -2.177912      4.542437
  C      -4.941539     -0.704428      4.355753
  O      -5.209232     -0.150210      3.287199
  N      -4.435600      0.020789      5.413534
  C      -3.486494     -0.409031      6.304680
  C      -5.395854     -2.746087      5.795397
  C      -2.463778      6.993243     -0.632539
  C      -2.004303      7.288588      0.802340
  C      -3.162937      7.351941      1.766926
  C      -3.846283      8.552898      1.995650
  C      -4.966242      8.591708      2.832384
  C      -5.421982      7.428961      3.450430
  C      -4.736195      6.221929      3.254725
  C      -5.272373      4.973563      3.898993
  O      -6.470716      4.703078      3.805685
  N      -4.389125      4.155210      4.572419
  C      -3.130783      4.502465      4.893493
  C      -3.612778      6.193578      2.416186
  C     -10.198129     -2.938814      4.654745
  C      -8.722449     -2.647135      4.347302
  C      -8.490356     -1.194059      4.016225
  C      -8.690855     -0.715008      2.715912
  C      -8.562113      0.644216      2.423884
  C      -8.248903      1.554999      3.434464
  C      -8.018664      1.086678      4.732085
  C      -7.819688      2.048957      5.855893
  O      -8.804203      2.558577      6.407353
  N      -6.522381      2.351679      6.226902
  C      -6.293605      3.297383      7.190722
  C      -8.127541     -0.280787      5.014440
  H      -3.888009     -5.691496      7.501128
  H      -3.935207     -4.049001      8.174060
  H      -4.701646     -5.392702      9.057100
  H      -6.399270     -5.648397      7.221210
  H      -6.450082     -4.019672      7.905990
  H      -5.692765     -6.009084      4.901169
  H      -5.262339     -5.017438      2.660627
  H      -4.928786     -2.542480      2.434792
  H      -3.093560     -1.429970      6.368990
  H      -5.479765     -2.103099      6.673801
  H      -1.607618      6.949669     -1.321144
  H      -2.994142      6.031367     -0.681664
  H      -3.152749      7.771918     -0.990354
  H      -1.297362      6.509489      1.128496
  H      -1.456034      8.243550      0.824837
  H      -3.500114      9.466898      1.507072
  H      -5.488611      9.535575      2.997667
  H      -6.309630      7.440887      4.084041
  H      -2.686138      5.501450      4.794628
  H      -3.092333      5.249094      2.238861
  H     -10.835547     -2.689954      3.793826
  H     -10.545029     -2.337950      5.508093
  H     -10.349455     -4.001249      4.897621
  H      -8.388982     -3.277217      3.507452
  H      -8.106678     -2.927432      5.214345
  H      -8.951025     -1.419337      1.921607
  H      -8.710853      0.997593      1.402122
  H      -8.158555      2.621245      3.223924
  H      -7.059225      3.858992      7.732721
  H      -7.950873     -0.636793      6.032588
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.783052048489
  N      -3.130319      0.675109      7.047747
  Mo     -4.225656      2.178627      5.794628
  N      -4.993553      3.487010      7.360638
  C      -4.373859      4.499635      8.184024
  C      -3.326003      3.882965      9.110797
  N      -2.348247      3.090119      8.390302
  C      -2.002694      1.792111      8.936397
  C      -1.945755      0.682665      7.879885
  C      -1.333309      3.817690      7.658578
  C      -1.254067      3.506978      6.139336
  N      -2.554224      3.447293      5.501743
  H      -1.051806      0.828455      7.247151
  H      -1.812660     -0.292171      8.383147
  H      -1.023041      1.807400      9.463940
  H      -2.768756      1.524872      9.676996
  H      -0.625434      4.280121      5.662633
  H      -0.754629      2.541197      5.982009
  H      -1.535251      4.894542      7.770654
  H      -0.325308      3.634614      8.086932
  H      -5.139174      5.018199      8.787947
  H      -3.907048      5.262688      7.536069
  H      -3.844584      3.222032      9.818646
  H      -2.855450      4.695163      9.705447
  C      -4.521237     -5.005245      8.033627
  C      -5.832557     -4.742865      7.280321
  C      -5.590942     -4.132542      5.922336
  C      -5.510771     -4.924547      4.770103
  C      -5.255968     -4.347012      3.520876
  C      -5.068926     -2.971798      3.410572
  C      -5.129150     -2.164019      4.554646
  C      -4.943359     -0.686964      4.390952
  O      -5.193338     -0.120367      3.324672
  N      -4.463285      0.029184      5.467498
  C      -3.515849     -0.399876      6.360260
  C      -5.400178     -2.752073      5.795822
  C      -2.533633      6.900678     -0.668308
  C      -2.046727      7.208082      0.754794
  C      -3.187929      7.297515      1.737660
  C      -3.851191      8.509938      1.964695
  C      -4.956015      8.572815      2.819572
  C      -5.416792      7.423076      3.457618
  C      -4.750753      6.204955      3.263572
  C      -5.292077      4.970440      3.930112
  O      -6.495960      4.716723      3.864897
  N      -4.406564      4.146476      4.593518
  C      -3.139736      4.481993      4.892664
  C      -3.642240      6.152501      2.406890
  C     -10.187682     -2.927263      4.538109
  C      -8.707522     -2.625366      4.264721
  C      -8.469299     -1.161497      3.991665
  C      -8.649789     -0.633641      2.707629
  C      -8.509590      0.734464      2.468093
  C      -8.202160      1.605461      3.514940
  C      -7.996381      1.088521      4.797979
  C      -7.806927      2.007921      5.959658
  O      -8.795664      2.445903      6.562547
  N      -6.514397      2.361531      6.296546
  C      -6.290172      3.325156      7.246303
  C      -8.119652     -0.287235      5.028376
  H      -3.881246     -5.703440      7.474902
  H      -3.954726     -4.071778      8.171253
  H      -4.714529     -5.436895      9.026201
  H      -6.387720     -5.686475      7.168704
  H      -6.467176     -4.068469      7.876484
  H      -5.659058     -6.003897      4.851372
  H      -5.207862     -4.976942      2.631242
  H      -4.888774     -2.496675      2.445509
  H      -3.116259     -1.418728      6.418421
  H      -5.499425     -2.122607      6.682367
  H      -1.689833      6.837881     -1.370360
  H      -3.076392      5.944972     -0.696490
  H      -3.218879      7.683319     -1.024381
  H      -1.343958      6.424452      1.078899
  H      -1.486779      8.156432      0.756097
  H      -3.501183      9.413866      1.460582
  H      -5.462671      9.525357      2.983488
  H      -6.293331      7.453974      4.105798
  H      -2.684699      5.474472      4.776022
  H      -3.137323      5.199327      2.231610
  H     -10.811559     -2.646772      3.677080
  H     -10.547603     -2.357815      5.407329
  H     -10.342825     -3.997667      4.739512
  H      -8.360839     -3.224107      3.407504
  H      -8.105772     -2.937667      5.130660
  H      -8.901943     -1.306625      1.884225
  H      -8.641909      1.126131      1.458166
  H      -8.097978      2.677573      3.344351
  H      -7.057881      3.883636      7.788643
  H      -7.961619     -0.681388      6.035394
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.784324140660
  N      -3.164257      0.685050      7.109097
  Mo     -4.248681      2.184192      5.843152
  N      -4.990693      3.525565      7.395363
  C      -4.360047      4.546958      8.197892
  C      -3.304016      3.934978      9.119402
  N      -2.348114      3.116879      8.396582
  C      -2.009268      1.825961      8.966155
  C      -1.971646      0.695687      7.930719
  C      -1.327978      3.822047      7.648460
  C      -1.262131      3.484940      6.134301
  N      -2.567638      3.429186      5.507271
  H      -1.081387      0.819407      7.288391
  H      -1.844398     -0.270457      8.451781
  H      -1.026117      1.842805      9.486640
  H      -2.772575      1.580145      9.716818
  H      -0.627683      4.241839      5.639533
  H      -0.775434      2.510687      5.990663
  H      -1.517547      4.902628      7.743900
  H      -0.320045      3.634518      8.074601
  H      -5.116106      5.075134      8.805367
  H      -3.898647      5.300304      7.534998
  H      -3.819028      3.292778      9.846705
  H      -2.814689      4.751447      9.692039
  C      -4.534290     -5.031019      8.011166
  C      -5.838085     -4.770758      7.244156
  C      -5.584269     -4.139420      5.898195
  C      -5.482299     -4.914735      4.736231
  C      -5.212086     -4.318491      3.499324
  C      -5.032314     -2.940826      3.410810
  C      -5.116752     -2.149405      4.564503
  C      -4.939491     -0.669346      4.423268
  O      -5.172373     -0.090278      3.359953
  N      -4.487151      0.037658      5.518516
  C      -3.541742     -0.389828      6.413561
  C      -5.401755     -2.756203      5.793196
  C      -2.601570      6.809593     -0.701532
  C      -2.088647      7.128008      0.709785
  C      -3.212582      7.242894      1.709449
  C      -3.856081      8.466262      1.934235
  C      -4.945873      8.552648      2.805843
  C      -5.411417      7.415902      3.463107
  C      -4.764770      6.187219      3.271366
  C      -5.310960      4.966570      3.959471
  O      -6.519334      4.729434      3.920878
  N      -4.423638      4.137147      4.613637
  C      -3.149399      4.461610      4.892097
  C      -3.671136      6.111220      2.397859
  C     -10.179670     -2.912155      4.427283
  C      -8.695904     -2.601773      4.185688
  C      -8.452166     -1.129472      3.970278
  C      -8.614613     -0.553817      2.704678
  C      -8.462185      0.820814      2.517138
  C      -8.157086      1.650719      3.597524
  C      -7.973983      1.086281      4.863690
  C      -7.789153      1.961902      6.060468
  O      -8.776035      2.327767      6.712168
  N      -6.504556      2.367183      6.363501
  C      -6.286078      3.348606      7.298914
  C      -8.113197     -0.295433      5.042678
  H      -3.880539     -5.715064      7.451088
  H      -3.978969     -4.094342      8.169348
  H      -4.736310     -5.478439      8.994817
  H      -6.380848     -5.718901      7.112183
  H      -6.487525     -4.111710      7.841258
  H      -5.624371     -5.995939      4.800389
  H      -5.146036     -4.935697      2.602075
  H      -4.838835     -2.451150      2.455644
  H      -3.134533     -1.406134      6.465821
  H      -5.517613     -2.139760      6.686826
  H      -1.769928      6.728405     -1.415874
  H      -3.155783      5.860193     -0.709754
  H      -3.283058      7.596055     -1.056106
  H      -1.390275      6.339854      1.032174
  H      -1.517604      8.069442      0.690627
  H      -3.502430      9.360134      1.415213
  H      -5.437107      9.513440      2.967893
  H      -6.276868      7.465332      4.124783
  H      -2.685035      5.447650      4.758006
  H      -3.181561      5.149739      2.225002
  H     -10.791390     -2.600405      3.568398
  H     -10.551237     -2.374126      5.311334
  H     -10.337929     -3.988852      4.587732
  H      -8.337461     -3.168864      3.311968
  H      -8.106705     -2.946038      5.048101
  H      -8.860720     -1.194468      1.854242
  H      -8.579613      1.249877      1.520745
  H      -8.037529      2.726745      3.466473
  H      -7.056652      3.902455      7.842141
  H      -7.971760     -0.726808      6.036707
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.785570702244
  N      -3.197645      0.696183      7.168440
  Mo     -4.270396      2.190246      5.889345
  N      -4.990135      3.560948      7.426613
  C      -4.350787      4.590603      8.210127
  C      -3.287198      3.983484      9.127288
  N      -2.351246      3.142107      8.403708
  C      -2.017976      1.858746      8.995723
  C      -1.997729      0.709426      7.980591
  C      -1.325506      3.826362      7.642188
  C      -1.270095      3.463833      6.133623
  N      -2.579695      3.411236      5.514986
  H      -1.110979      0.812197      7.330059
  H      -1.876071     -0.248070      8.518384
  H      -1.031922      1.877569      9.510047
  H      -2.778719      1.632888      9.755071
  H      -0.630084      4.204944      5.622368
  H      -0.794920      2.482065      6.004258
  H      -1.504201      4.909978      7.721200
  H      -0.318392      3.635237      8.068110
  H      -5.098901      5.127145      8.820339
  H      -3.894703      5.335027      7.533785
  H      -3.798538      3.359128      9.872402
  H      -2.781428      4.803798      9.679065
  C      -4.544170     -5.056917      7.988223
  C      -5.839607     -4.799063      7.206416
  C      -5.573263     -4.146313      5.873232
  C      -5.447468     -4.904653      4.702316
  C      -5.160754     -4.289829      3.478642
  C      -4.989439     -2.909998      3.411791
  C      -5.100558     -2.134957      4.574105
  C      -4.933582     -0.652006      4.454695
  O      -5.149895     -0.061026      3.394608
  N      -4.509511      0.046532      5.567653
  C      -3.566287     -0.378236      6.465039
  C      -5.400272     -2.760495      5.789665
  C      -2.674383      6.719849     -0.736780
  C      -2.131341      7.046062      0.661218
  C      -3.234591      7.187796      1.679930
  C      -3.855102      8.422923      1.904562
  C      -4.927132      8.534212      2.794752
  C      -5.397970      7.411073      3.471008
  C      -4.773767      6.171022      3.279606
  C      -5.325800      4.964869      3.988678
  O      -6.538254      4.746924      3.977945
  N      -4.437946      4.128686      4.633547
  C      -3.156594      4.440977      4.892909
  C      -3.697674      6.070112      2.387472
  C     -10.175455     -2.892908      4.321563
  C      -8.688993     -2.574336      4.110475
  C      -8.441526     -1.095908      3.950976
  C      -8.587231     -0.474982      2.705036
  C      -8.422278      0.903785      2.567701
  C      -8.116945      1.692480      3.678354
  C      -7.955921      1.083199      4.926470
  C      -7.770600      1.915685      6.154636
  O      -8.749839      2.211806      6.851320
  N      -6.496279      2.369534      6.425944
  C      -6.283839      3.368051      7.346629
  C      -8.112547     -0.301967      5.055963
  H      -3.875830     -5.725996      7.427546
  H      -4.001195     -4.117230      8.167725
  H      -4.755258     -5.520559      8.962217
  H      -6.368635     -5.751791      7.053574
  H      -6.504749     -4.156179      7.803556
  H      -5.582267     -5.987508      4.749397
  H      -5.074832     -4.894211      2.574515
  H      -4.781300     -2.406104      2.467206
  H      -3.150643     -1.391574      6.512449
  H      -5.534145     -2.157233      6.689711
  H      -1.857336      6.619301     -1.465099
  H      -3.241699      5.778388     -0.724589
  H      -3.351152      7.511982     -1.087387
  H      -1.438509      6.251470      0.979438
  H      -1.547607      7.978911      0.621085
  H      -3.497526      9.306248      1.370689
  H      -5.400518      9.503846      2.956464
  H      -6.250411      7.480143      4.147509
  H      -2.682724      5.420158      4.742031
  H      -3.226041      5.099682      2.215390
  H     -10.775924     -2.551083      3.466353
  H     -10.558557     -2.386390      5.219049
  H     -10.335387     -3.974397      4.441820
  H      -8.319016     -3.110090      3.221919
  H      -8.111125     -2.948668      4.967900
  H      -8.828361     -1.083471      1.830084
  H      -8.525923      1.368340      1.585914
  H      -7.981032      2.770430      3.585069
  H      -7.057751      3.916956      7.890569
  H      -7.987455     -0.768655      6.036037
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.786777770201
  N      -3.228308      0.709437      7.225054
  Mo     -4.289275      2.197226      5.932674
  N      -4.991062      3.594122      7.454727
  C      -4.346204      4.632402      8.220658
  C      -3.274559      4.031236      9.133767
  N      -2.356610      3.168835      8.410370
  C      -2.027093      1.893413      9.024012
  C      -2.021770      0.726101      8.028836
  C      -1.325635      3.834578      7.637645
  C      -1.277729      3.447334      6.135029
  N      -2.590324      3.395633      5.522815
  H      -1.138330      0.809420      7.371415
  H      -1.904908     -0.222515      8.582753
  H      -1.038655      1.915337      9.532905
  H      -2.785304      1.685869      9.790926
  H      -0.633080      4.173666      5.608608
  H      -0.811949      2.459406      6.020551
  H      -1.496003      4.920425      7.700277
  H      -0.319675      3.641912      8.064920
  H      -5.087947      5.175068      8.833466
  H      -3.896549      5.369363      7.532142
  H      -3.781319      3.423612      9.895556
  H      -2.754765      4.855527      9.665360
  C      -4.555714     -5.085509      7.959212
  C      -5.841508     -4.824618      7.162731
  C      -5.560556     -4.150438      5.843263
  C      -5.413208     -4.891386      4.663678
  C      -5.109007     -4.258528      3.454006
  C      -4.943181     -2.877341      3.408969
  C      -5.078270     -2.118942      4.579469
  C      -4.920293     -0.633563      4.481105
  O      -5.122342     -0.030319      3.425294
  N      -4.526190      0.056349      5.611709
  C      -3.585539     -0.364394      6.511864
  C      -5.393293     -2.762723      5.781494
  C      -2.744628      6.632796     -0.768757
  C      -2.172524      6.965129      0.615892
  C      -3.255114      7.133441      1.652136
  C      -3.852304      8.380022      1.876028
  C      -4.906520      8.516094      2.783338
  C      -5.383046      7.406745      3.477672
  C      -4.781687      6.155626      3.287128
  C      -5.339467      4.964161      4.016614
  O      -6.555055      4.765155      4.032773
  N      -4.451132      4.120821      4.651561
  C      -3.163329      4.421894      4.893304
  C      -3.723071      6.029956      2.377955
  C     -10.183567     -2.867762      4.226734
  C      -8.692996     -2.548743      4.050225
  C      -8.436185     -1.067855      3.941112
  C      -8.557358     -0.407679      2.713075
  C      -8.372530      0.971843      2.620509
  C      -8.067663      1.721760      3.757580
  C      -7.937639      1.073719      4.989450
  C      -7.749129      1.866619      6.243947
  O      -8.716562      2.097186      6.980229
  N      -6.487239      2.366869      6.485685
  C      -6.282534      3.383179      7.390127
  C      -8.118503     -0.311535      5.074824
  H      -3.875228     -5.741370      7.397852
  H      -4.022214     -4.145367      8.160735
  H      -4.777389     -5.565336      8.922718
  H      -6.359546     -5.779733      6.988495
  H      -6.520136     -4.196255      7.759806
  H      -5.543795     -5.975192      4.693309
  H      -5.005467     -4.849783      2.543231
  H      -4.720726     -2.359633      2.475290
  H      -3.159548     -1.373974      6.554150
  H      -5.543407     -2.172607      6.687623
  H      -1.942202      6.512917     -1.509971
  H      -3.325121      5.700040     -0.736875
  H      -3.415788      7.431149     -1.115566
  H      -1.486075      6.163602      0.930154
  H      -1.576216      7.888768      0.555706
  H      -3.490499      9.252692      1.328019
  H      -5.361714      9.494365      2.944341
  H      -6.222395      7.495360      4.167960
  H      -2.681211      5.394511      4.725998
  H      -3.269441      5.050825      2.207510
  H     -10.768310     -2.496512      3.373113
  H     -10.579584     -2.388509      5.133385
  H     -10.349316     -3.951635      4.309847
  H      -8.310398     -3.058213      3.151625
  H      -8.130644     -2.951130      4.904927
  H      -8.792515     -0.986204      1.816661
  H      -8.455917      1.467309      1.652124
  H      -7.908711      2.798912      3.697508
  H      -7.061074      3.926410      7.933854
  H      -8.016464     -0.809055      6.042236
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.787938799702
  N      -3.259823      0.725305      7.278003
  Mo     -4.308610      2.206214      5.972873
  N      -4.997284      3.623953      7.480145
  C      -4.349234      4.669981      8.231636
  C      -3.269441      4.074712      9.140855
  N      -2.366937      3.194513      8.417865
  C      -2.039176      1.927218      9.050921
  C      -2.046676      0.744523      8.073622
  C      -1.330187      3.844607      7.637881
  C      -1.285854      3.434062      6.141558
  N      -2.600214      3.382072      5.533636
  H      -1.166554      0.810350      7.410194
  H      -1.934031     -0.195700      8.642002
  H      -1.048782      1.953013      9.555010
  H      -2.794895      1.735204      9.824185
  H      -0.636851      4.146748      5.602001
  H      -0.827720      2.441083      6.042048
  H      -1.494633      4.931979      7.684697
  H      -0.326125      3.651910      8.068908
  H      -5.085944      5.216524      8.847245
  H      -3.906305      5.401214      7.532933
  H      -3.771178      3.481637      9.917208
  H      -2.738144      4.902650      9.654176
  C      -4.556341     -5.113721      7.925267
  C      -5.833097     -4.852747      7.114446
  C      -5.540268     -4.154930      5.809892
  C      -5.368652     -4.877135      4.621903
  C      -5.048562     -4.224927      3.427302
  C      -4.892131     -2.842327      3.404831
  C      -5.054114     -2.101590      4.583172
  C      -4.908075     -0.613685      4.506173
  O      -5.096184      0.001465      3.454894
  N      -4.543118      0.068158      5.653102
  C      -3.604977     -0.346920      6.555768
  C      -5.383172     -2.765053      5.770704
  C      -2.810968      6.542434     -0.801043
  C      -2.208627      6.879682      0.569300
  C      -3.269193      7.077110      1.622661
  C      -3.840459      8.336037      1.844680
  C      -4.875795      8.499297      2.768556
  C      -5.359712      7.405273      3.481497
  C      -4.783742      6.142256      3.293012
  C      -5.349039      4.966802      4.042804
  O      -6.567197      4.788375      4.084712
  N      -4.462089      4.115671      4.669393
  C      -3.168064      4.404424      4.896118
  C      -3.743551      5.989456      2.367394
  C     -10.199452     -2.837978      4.142765
  C      -8.705662     -2.520444      3.996195
  C      -8.439850     -1.038837      3.934934
  C      -8.541182     -0.341058      2.726131
  C      -8.336936      1.037637      2.676872
  C      -8.028282      1.748461      3.837503
  C      -7.926153      1.063557      5.051673
  C      -7.730388      1.816943      6.329681
  O      -8.680611      1.981255      7.104724
  N      -6.482534      2.360505      6.543162
  C      -6.285727      3.391922      7.432178
  C      -8.130272     -0.319962      5.094268
  H      -3.861617     -5.753294      7.362834
  H      -4.035774     -4.172134      8.149970
  H      -4.786860     -5.611640      8.877237
  H      -6.336160     -5.811592      6.918032
  H      -6.527299     -4.242116      7.711723
  H      -5.491561     -5.962037      4.633541
  H      -4.924998     -4.802121      2.510147
  H      -4.655506     -2.310257      2.482942
  H      -3.166795     -1.351830      6.593964
  H      -5.551720     -2.189189      6.682723
  H      -2.024330      6.400403     -1.554876
  H      -3.406874      5.620585     -0.748155
  H      -3.474223      7.348585     -1.144623
  H      -1.530414      6.069883      0.879923
  H      -1.598367      7.792434      0.488501
  H      -3.473197      9.196858      1.282034
  H      -5.310716      9.486885      2.927961
  H      -6.185318      7.515355      4.185019
  H      -2.677237      5.369945      4.712805
  H      -3.309975      5.000931      2.199554
  H     -10.770590     -2.436770      3.293698
  H     -10.605650     -2.386189      5.058868
  H     -10.371033     -3.922943      4.188899
  H      -8.313165     -3.004837      3.088034
  H      -8.156339     -2.949605      4.846116
  H      -8.773625     -0.889643      1.810587
  H      -8.403716      1.562851      1.723076
  H      -7.846838      2.823451      3.809825
  H      -7.069145      3.927399      7.977564
  H      -8.049172     -0.846760      6.048019
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.789076933811
  N      -3.291750      0.743419      7.326798
  Mo     -4.325773      2.218788      6.010925
  N      -5.007239      3.650009      7.505620
  C      -4.360461      4.703221      8.247089
  C      -3.272371      4.114001      9.152474
  N      -2.382404      3.219699      8.429675
  C      -2.056257      1.959237      9.079240
  C      -2.073580      0.763833      8.116964
  C      -1.338995      3.858333      7.647062
  C      -1.292693      3.427133      6.156774
  N      -2.607008      3.373079      5.549376
  H      -1.195458      0.814217      7.450081
  H      -1.966199     -0.168993      8.697904
  H      -1.065105      1.988559      9.580715
  H      -2.810898      1.779876      9.856457
  H      -0.639528      4.128263      5.607198
  H      -0.839625      2.430585      6.072004
  H      -1.500832      4.946415      7.679162
  H      -0.337712      3.667825      8.084764
  H      -5.094517      5.249544      8.866180
  H      -3.925336      5.431975      7.541154
  H      -3.768693      3.532511      9.940848
  H      -2.732523      4.945337      9.650089
  C      -4.546774     -5.132106      7.881842
  C      -5.814785     -4.874185      7.056474
  C      -5.512226     -4.152316      5.767292
  C      -5.316262     -4.855194      4.571381
  C      -4.983450     -4.183303      3.391947
  C      -4.838646     -2.799502      3.391661
  C      -5.026463     -2.077105      4.577526
  C      -4.892375     -0.587150      4.522151
  O      -5.068345      0.041314      3.477009
  N      -4.556738      0.084655      5.686072
  C      -3.622554     -0.325080      6.591830
  C      -5.367396     -2.760492      5.750404
  C      -2.871284      6.438347     -0.832680
  C      -2.238781      6.784490      0.521539
  C      -3.276646      7.015509      1.590206
  C      -3.820635      8.287608      1.805304
  C      -4.836512      8.482087      2.744028
  C      -5.328920      7.406645      3.478787
  C      -4.779831      6.131032      3.297331
  C      -5.353985      4.974487      4.069876
  O      -6.573932      4.817614      4.136978
  N      -4.469601      4.114744      4.688499
  C      -3.169834      4.391367      4.903246
  C      -3.758410      5.947147      2.357106
  C     -10.225783     -2.806201      4.071871
  C      -8.729139     -2.493869      3.949535
  C      -8.452317     -1.013513      3.935170
  C      -8.538047     -0.278606      2.747349
  C      -8.314750      1.097665      2.740992
  C      -7.998755      1.768204      3.922989
  C      -7.919687      1.047116      5.117608
  C      -7.711330      1.760152      6.417142
  O      -8.637377      1.855331      7.231471
  N      -6.479622      2.347551      6.600957
  C      -6.291334      3.390754      7.476346
  C      -8.146292     -0.333032      5.117705
  H      -3.836124     -5.753253      7.318932
  H      -4.042184     -4.188170      8.129798
  H      -4.784668     -5.648722      8.821740
  H      -6.299768     -5.837681      6.838189
  H      -6.526080     -4.283332      7.653277
  H      -5.430015     -5.941013      4.565145
  H      -4.840457     -4.745981      2.468722
  H      -4.590172     -2.253037      2.481581
  H      -3.170210     -1.324441      6.624312
  H      -5.554390     -2.199216      6.667897
  H      -2.101175      6.269374     -1.597654
  H      -3.483888      5.529504     -0.754542
  H      -3.524812      7.251924     -1.177014
  H      -1.569777      5.967071      0.831911
  H      -1.614551      7.685132      0.416985
  H      -3.447200      9.134054      1.225422
  H      -5.249983      9.479607      2.897901
  H      -6.140567      7.541293      4.194074
  H      -2.670834      5.349864      4.704675
  H      -3.346058      4.948558      2.195949
  H     -10.785695     -2.372889      3.231319
  H     -10.637821     -2.382642      4.998706
  H     -10.404944     -3.890686      4.080138
  H      -8.330980     -2.953663      3.031109
  H      -8.190422     -2.950606      4.791537
  H      -8.771556     -0.796317      1.814447
  H      -8.369061      1.652413      1.803334
  H      -7.796780      2.839993      3.927475
  H      -7.080301      3.913983      8.026879
  H      -8.082741     -0.888372      6.056421
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.790167730287
  N      -3.317672      0.760896      7.371905
  Mo     -4.340308      2.231515      6.051188
  N      -5.017634      3.668888      7.537599
  C      -4.374099      4.727863      8.272680
  C      -3.274953      4.144791      9.171199
  N      -2.394879      3.241697      8.445447
  C      -2.067406      1.986496      9.106217
  C      -2.093892      0.781437      8.155625
  C      -1.347477      3.874362      7.661505
  C      -1.297223      3.425386      6.176754
  N      -2.611242      3.365978      5.569629
  H      -1.218532      0.818753      7.484796
  H      -1.990712     -0.145091      8.746900
  H      -1.074946      2.019179      9.603947
  H      -2.819638      1.815963      9.887645
  H      -0.642154      4.118135      5.618919
  H      -0.845746      2.427134      6.105025
  H      -1.511617      4.962183      7.680550
  H      -0.348176      3.689853      8.105670
  H      -5.106079      5.269911      8.897973
  H      -3.949313      5.457653      7.561727
  H      -3.763161      3.570929      9.970030
  H      -2.728957      4.979632      9.655054
  C      -4.526766     -5.140594      7.844504
  C      -5.791277     -4.888226      7.011931
  C      -5.488157     -4.144924      5.735257
  C      -5.279051     -4.830186      4.531239
  C      -4.943341     -4.140788      3.363458
  C      -4.807230     -2.756437      3.382399
  C      -5.008116     -2.050916      4.576377
  C      -4.882236     -0.559778      4.540405
  O      -5.050151      0.081816      3.502368
  N      -4.568185      0.101691      5.718678
  C      -3.636272     -0.302219      6.625587
  C      -5.353186     -2.751956      5.737684
  C      -2.945633      6.316135     -0.863125
  C      -2.280445      6.678188      0.470992
  C      -3.292788      6.945965      1.555188
  C      -3.810442      8.230961      1.758502
  C      -4.804489      8.459316      2.712331
  C      -5.302207      7.405414      3.474093
  C      -4.779029      6.117646      3.304514
  C      -5.359184      4.982439      4.104109
  O      -6.579804      4.847722      4.200557
  N      -4.476503      4.114390      4.713633
  C      -3.171144      4.379742      4.916065
  C      -3.778675      5.900052      2.349326
  C     -10.243454     -2.760715      3.972851
  C      -8.743225     -2.456369      3.882986
  C      -8.453842     -0.979093      3.922280
  C      -8.518876     -0.202959      2.759351
  C      -8.276576      1.169259      2.802065
  C      -7.958365      1.793764      4.007951
  C      -7.906430      1.032527      5.178996
  C      -7.687536      1.699018      6.501715
  O      -8.586223      1.719432      7.350769
  N      -6.474775      2.329369      6.663099
  C      -6.295541      3.376868      7.531473
  C      -8.155376     -0.342489      5.130296
  H      -3.803125     -5.743205      7.278204
  H      -4.037949     -4.193785      8.111116
  H      -4.765447     -5.674594      8.774271
  H      -6.258462     -5.856550      6.776697
  H      -6.516123     -4.316764      7.611150
  H      -5.385727     -5.916455      4.509527
  H      -4.790580     -4.690104      2.433826
  H      -4.554411     -2.197535      2.481345
  H      -3.168005     -1.294981      6.651424
  H      -5.551243     -2.203958      6.660834
  H      -2.194296      6.116784     -1.639166
  H      -3.573179      5.420990     -0.753241
  H      -3.590893      7.134456     -1.211532
  H      -1.618539      5.855957      0.783735
  H      -1.644887      7.566760      0.336872
  H      -3.433465      9.060700      1.157289
  H      -5.197249      9.466509      2.856776
  H      -6.098232      7.566602      4.201296
  H      -2.665395      5.331466      4.701551
  H      -3.387104      4.891555      2.198604
  H     -10.787370     -2.291660      3.141117
  H     -10.665398     -2.368620      4.908959
  H     -10.431410     -3.843032      3.938180
  H      -8.335185     -2.888548      2.955535
  H      -8.220022     -2.944341      4.717174
  H      -8.749770     -0.685351      1.807173
  H      -8.314795      1.756611      1.883706
  H      -7.736969      2.861094      4.049452
  H      -7.089782      3.883288      8.091504
  H      -8.111635     -0.929111      6.050901
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.791326406630
  N      -3.332289      0.780941      7.408440
  Mo     -4.345039      2.247074      6.087066
  N      -5.029725      3.679488      7.570260
  C      -4.397182      4.744108      8.305306
  C      -3.285257      4.170661      9.196960
  N      -2.408866      3.265954      8.466956
  C      -2.076847      2.014119      9.133672
  C      -2.105653      0.803161      8.189947
  C      -1.358897      3.901173      7.686404
  C      -1.296164      3.438683      6.206296
  N      -2.607210      3.368197      5.594318
  H      -1.231071      0.832627      7.518325
  H      -2.006004     -0.118630      8.788792
  H      -1.084275      2.051566      9.629941
  H      -2.827760      1.846092      9.916787
  H      -0.641097      4.128544      5.644943
  H      -0.840053      2.441759      6.146688
  H      -1.533145      4.987307      7.693981
  H      -0.361848      3.728778      8.139970
  H      -5.131447      5.274627      8.937791
  H      -3.985562      5.480556      7.593626
  H      -3.763476      3.599433     10.003486
  H      -2.738586      5.010496      9.670263
  C      -4.512137     -5.137767      7.797794
  C      -5.770381     -4.884966      6.955612
  C      -5.460694     -4.124823      5.690578
  C      -5.245794     -4.795316      4.479127
  C      -4.905316     -4.092369      3.321495
  C      -4.768822     -2.708537      3.357267
  C      -4.974311     -2.017282      4.558886
  C      -4.850407     -0.525992      4.540506
  O      -5.007629      0.129332      3.509937
  N      -4.559570      0.122888      5.734172
  C      -3.631916     -0.274169      6.644507
  C      -5.324914     -2.732009      5.710339
  C      -3.008992      6.181151     -0.886612
  C      -2.315829      6.569785      0.425566
  C      -3.305597      6.875282      1.520327
  C      -3.802759      8.171390      1.703800
  C      -4.777611      8.434112      2.668030
  C      -5.277637      7.404020      3.460149
  C      -4.774722      6.106082      3.310452
  C      -5.357808      4.993749      4.139640
  O      -6.577854      4.879667      4.266104
  N      -4.475779      4.118235      4.739575
  C      -3.167007      4.376777      4.934765
  C      -3.792683      5.854328      2.344980
  C     -10.287147     -2.711181      3.890670
  C      -8.781463     -2.427860      3.834783
  C      -8.469274     -0.957564      3.922518
  C      -8.503902     -0.146169      2.782231
  C      -8.233630      1.218470      2.868381
  C      -7.914101      1.799290      4.094885
  C      -7.897168      1.004167      5.244445
  C      -7.662258      1.627933      6.585535
  O      -8.529164      1.580238      7.465312
  N      -6.468001      2.298030      6.724792
  C      -6.298884      3.348603      7.586187
  C      -8.177332     -0.362249      5.152508
  H      -3.778350     -5.726827      7.230487
  H      -4.034301     -4.190771      8.082085
  H      -4.755970     -5.686020      8.717741
  H      -6.225654     -5.855131      6.704791
  H      -6.505775     -4.327141      7.554707
  H      -5.353728     -5.881048      4.443344
  H      -4.749668     -4.630382      2.385773
  H      -4.512481     -2.140105      2.463407
  H      -3.142674     -1.257744      6.659650
  H      -5.528993     -2.194582      6.638394
  H      -2.274352      5.950114     -1.669652
  H      -3.646499      5.298328     -0.740802
  H      -3.649220      6.998629     -1.245903
  H      -1.657174      5.748295      0.746903
  H      -1.674367      7.448204      0.257863
  H      -3.424710      8.982641      1.078580
  H      -5.154110      9.449577      2.796767
  H      -6.060000      7.591884      4.195707
  H      -2.657961      5.323908      4.706913
  H      -3.417631      4.837229      2.211169
  H     -10.809611     -2.206533      3.066077
  H     -10.718102     -2.343335      4.832411
  H     -10.491359     -3.788492      3.817411
  H      -8.364360     -2.838954      2.901857
  H      -8.279813     -2.947649      4.662814
  H      -8.731695     -0.595517      1.813343
  H      -8.248243      1.833579      1.967708
  H      -7.666260      2.859213      4.168669
  H      -7.099293      3.833605      8.157838
  H      -8.158690     -0.975184      6.056649
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.792222310771
  N      -3.341463      0.794792      7.435877
  Mo     -4.350329      2.258610      6.119175
  N      -5.038039      3.686649      7.602580
  C      -4.413397      4.755361      8.337271
  C      -3.287827      4.189450      9.218820
  N      -2.415400      3.284493      8.482736
  C      -2.078875      2.034291      9.151702
  C      -2.111778      0.818368      8.213935
  C      -1.366747      3.922498      7.701547
  C      -1.296895      3.449532      6.225145
  N      -2.606972      3.368995      5.612390
  H      -1.238962      0.840775      7.540006
  H      -2.014161     -0.099410      8.819150
  H      -1.084773      2.074651      9.644217
  H      -2.826665      1.868544      9.938267
  H      -0.643681      4.138130      5.660146
  H      -0.836049      2.454251      6.173927
  H      -1.550964      5.006866      7.700069
  H      -0.369941      3.761868      8.159942
  H      -5.147778      5.275129      8.978409
  H      -4.015469      5.498726      7.624963
  H      -3.754920      3.619714     10.032826
  H      -2.739600      5.033354      9.682495
  C      -4.492876     -5.129937      7.767436
  C      -5.756307     -4.874509      6.933498
  C      -5.455366     -4.104596      5.672350
  C      -5.257502     -4.765565      4.452717
  C      -4.927876     -4.054448      3.297198
  C      -4.783469     -2.671765      3.343119
  C      -4.969334     -1.989982      4.553429
  C      -4.838734     -0.499553      4.546081
  O      -4.991293      0.166255      3.521825
  N      -4.555486      0.139003      5.748608
  C      -3.629295     -0.253639      6.659486
  C      -5.311632     -2.712727      5.702571
  C      -3.069194      6.069732     -0.900001
  C      -2.356556      6.482777      0.394216
  C      -3.330122      6.816558      1.495127
  C      -3.815209      8.119788      1.660309
  C      -4.776172      8.408209      2.630901
  C      -5.274684      7.397123      3.448114
  C      -4.783368      6.092878      3.316974
  C      -5.364324      4.999148      4.171836
  O      -6.582970      4.900559      4.324527
  N      -4.481319      4.119036      4.763659
  C      -3.169813      4.373775      4.950128
  C      -3.815084      5.815433      2.344681
  C     -10.302404     -2.654469      3.789907
  C      -8.790881     -2.398605      3.777648
  C      -8.452999     -0.937408      3.909774
  C      -8.446183     -0.097079      2.789766
  C      -8.147439      1.258299      2.915573
  C      -7.838195      1.800124      4.161962
  C      -7.864417      0.976994      5.291792
  C      -7.626736      1.562263      6.649401
  O      -8.468864      1.452761      7.547236
  N      -6.453391      2.270726      6.780442
  C      -6.297449      3.319474      7.642161
  C      -8.175115     -0.379386      5.160126
  H      -3.760100     -5.711678      7.191319
  H      -4.016967     -4.183728      8.057666
  H      -4.730582     -5.686804      8.683818
  H      -6.209374     -5.844600      6.678184
  H      -6.490183     -4.323474      7.540732
  H      -5.372413     -5.850325      4.408554
  H      -4.787695     -4.584938      2.354689
  H      -4.537365     -2.097510      2.450216
  H      -3.123729     -1.229522      6.664665
  H      -5.504306     -2.182032      6.636913
  H      -2.346203      5.816280     -1.686955
  H      -3.710355      5.194580     -0.726275
  H      -3.708765      6.883317     -1.269222
  H      -1.697659      5.664793      0.723994
  H      -1.713411      7.354313      0.199201
  H      -3.438662      8.916280      1.015418
  H      -5.143089      9.428955      2.745123
  H      -6.046695      7.604919      4.189286
  H      -2.660021      5.317760      4.710363
  H      -3.449781      4.792862      2.226296
  H     -10.795114     -2.118477      2.966733
  H     -10.749154     -2.303299      4.730638
  H     -10.524798     -3.725353      3.683085
  H      -8.358319     -2.794544      2.845225
  H      -8.319344     -2.947745      4.604372
  H      -8.663078     -0.517159      1.805312
  H      -8.130196      1.896093      2.030824
  H      -7.565518      2.851601      4.265955
  H      -7.102317      3.782391      8.226573
  H      -8.189057     -1.014055      6.049292
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.793401467316
  N      -3.328967      0.816731      7.446855
  Mo     -4.340719      2.275456      6.141717
  N      -5.052851      3.676882      7.632179
  C      -4.447813      4.748598      8.378094
  C      -3.305720      4.197511      9.250664
  N      -2.424526      3.307035      8.505900
  C      -2.073732      2.057155      9.167221
  C      -2.098528      0.844655      8.225149
  C      -1.380193      3.963807      7.734109
  C      -1.287292      3.487228      6.260429
  N      -2.591459      3.385847      5.638791
  H      -1.225608      0.871105      7.551872
  H      -1.999074     -0.072576      8.830578
  H      -1.079397      2.105174      9.658149
  H      -2.818423      1.880211      9.954281
  H      -0.639871      4.184438      5.699437
  H      -0.810483      2.498967      6.216154
  H      -1.589152      5.043488      7.725615
  H      -0.384954      3.826524      8.203643
  H      -5.189226      5.245984      9.028729
  H      -4.067660      5.507185      7.672123
  H      -3.758036      3.619623     10.067129
  H      -2.766803      5.048934      9.710932
  C      -4.467860     -5.109370      7.725593
  C      -5.730084     -4.854135      6.889182
  C      -5.429334     -4.076383      5.632928
  C      -5.244140     -4.729786      4.407118
  C      -4.916642     -4.013083      3.254762
  C      -4.760454     -2.632017      3.309444
  C      -4.932362     -1.957107      4.526348
  C      -4.792441     -0.467667      4.529550
  O      -4.933390      0.208013      3.510647
  N      -4.518737      0.161580      5.741462
  C      -3.595938     -0.220472      6.654527
  C      -5.274002     -2.685817      5.672500
  C      -3.085095      5.940776     -0.905385
  C      -2.367337      6.394368      0.372608
  C      -3.336568      6.755949      1.468488
  C      -3.822228      8.062883      1.601807
  C      -4.779664      8.375935      2.568133
  C      -5.274500      7.386157      3.413447
  C      -4.782305      6.079455      3.314676
  C      -5.358017      5.005707      4.197507
  O      -6.574671      4.917919      4.373507
  N      -4.472505      4.125791      4.786315
  C      -3.159794      4.383536      4.973968
  C      -3.817687      5.777351      2.345824
  C     -10.380377     -2.592372      3.721292
  C      -8.862841     -2.375244      3.745403
  C      -8.489986     -0.926395      3.916547
  C      -8.445808     -0.060330      2.816386
  C      -8.112182      1.283253      2.977416
  C      -7.799907      1.785275      4.239127
  C      -7.863930      0.937336      5.349640
  C      -7.604622      1.483745      6.718780
  O      -8.410239      1.315624      7.640537
  N      -6.445667      2.219580      6.834869
  C      -6.297392      3.262040      7.696841
  C      -8.214416     -0.405286      5.182949
  H      -3.730544     -5.683100      7.147112
  H      -3.997897     -4.163041      8.024837
  H      -4.706234     -5.674401      8.636889
  H      -6.177613     -5.824998      6.627151
  H      -6.467881     -4.309680      7.497807
  H      -5.368331     -5.813333      4.355549
  H      -4.787364     -4.537712      2.307281
  H      -4.515686     -2.054949      2.418124
  H      -3.063476     -1.182704      6.646925
  H      -5.459557     -2.160139      6.611219
  H      -2.364881      5.665297     -1.687596
  H      -3.723153      5.069491     -0.702514
  H      -3.728347      6.741481     -1.295985
  H      -1.703110      5.588876      0.722056
  H      -1.729568      7.262938      0.148559
  H      -3.448846      8.842730      0.934881
  H      -5.146637      9.399269      2.657352
  H      -6.043645      7.612714      4.152238
  H      -2.653463      5.327129      4.724500
  H      -3.452506      4.751932      2.253886
  H     -10.842337     -2.024255      2.901732
  H     -10.836822     -2.252323      4.661498
  H     -10.627802     -3.654338      3.584016
  H      -8.420785     -2.761818      2.813530
  H      -8.422939     -2.954199      4.569703
  H      -8.661773     -0.451539      1.819779
  H      -8.068285      1.941675      2.108736
  H      -7.499821      2.826655      4.369506
  H      -7.104904      3.695808      8.301076
  H      -8.259176     -1.058451      6.057828
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.794178617105
  N      -3.334157      0.829310      7.452502
  Mo     -4.342199      2.289149      6.155066
  N      -5.065892      3.678625      7.649022
  C      -4.473792      4.752418      8.401250
  C      -3.322039      4.209451      9.267670
  N      -2.438153      3.323517      8.519728
  C      -2.085858      2.072085      9.177908
  C      -2.107066      0.858874      8.236492
  C      -1.394958      3.986698      7.751729
  C      -1.287688      3.506022      6.280541
  N      -2.587626      3.394674      5.651830
  H      -1.231417      0.883163      7.566658
  H      -2.011339     -0.056828      8.845074
  H      -1.092025      2.121196      9.669923
  H      -2.830928      1.893222      9.964253
  H      -0.641367      4.206587      5.722509
  H      -0.803389      2.520998      6.242271
  H      -1.616498      5.063793      7.736539
  H      -0.401184      3.862812      8.228662
  H      -5.219098      5.236119      9.057573
  H      -4.104890      5.520454      7.699278
  H      -3.766194      3.629820     10.087375
  H      -2.785790      5.064819      9.723853
  C      -4.438033     -5.083852      7.687446
  C      -5.708783     -4.826570      6.864299
  C      -5.420514     -4.046753      5.606343
  C      -5.263781     -4.696049      4.374361
  C      -4.954300     -3.976486      3.218556
  C      -4.786582     -2.596821      3.276087
  C      -4.926887     -1.926443      4.499742
  C      -4.773801     -0.438961      4.508202
  O      -4.906820      0.244090      3.493098
  N      -4.502876      0.180935      5.725847
  C      -3.585349     -0.199350      6.644701
  C      -5.252452     -2.657660      5.649227
  C      -3.081537      5.871002     -0.906164
  C      -2.364371      6.346427      0.364410
  C      -3.334111      6.723816      1.454557
  C      -3.819933      8.032671      1.568591
  C      -4.777825      8.360024      2.529839
  C      -5.272528      7.382875      3.389993
  C      -4.779689      6.074949      3.311143
  C      -5.353508      5.014526      4.210547
  O      -6.569156      4.936774      4.400681
  N      -4.469246      4.132370      4.797915
  C      -3.158103      4.390664      4.986434
  C      -3.815445      5.758265      2.346199
  C     -10.426236     -2.559320      3.695103
  C      -8.904103     -2.379155      3.739284
  C      -8.498246     -0.941480      3.929952
  C      -8.423190     -0.065360      2.839154
  C      -8.058664      1.267932      3.016737
  C      -7.745032      1.748757      4.286186
  C      -7.837153      0.890778      5.387637
  C      -7.567190      1.416068      6.762307
  O      -8.342406      1.201493      7.700347
  N      -6.429503      2.188568      6.867513
  C      -6.297240      3.226723      7.733317
  C      -8.219974     -0.440953      5.204161
  H      -3.706387     -5.656116      7.100123
  H      -3.965010     -4.138002      7.984634
  H      -4.667612     -5.651244      8.599723
  H      -6.160886     -5.796200      6.605147
  H      -6.439607     -4.282097      7.481567
  H      -5.398529     -5.778387      4.320301
  H      -4.849616     -4.497602      2.265932
  H      -4.559686     -2.017358      2.381517
  H      -3.038105     -1.153532      6.626615
  H      -5.416396     -2.134681      6.593520
  H      -2.360439      5.584258     -1.683740
  H      -3.718081      5.001685     -0.689807
  H      -3.726125      6.664293     -1.309826
  H      -1.698162      5.547996      0.726349
  H      -1.728381      7.212620      0.125945
  H      -3.446382      8.802724      0.890192
  H      -5.144835      9.384717      2.603800
  H      -6.041372      7.620327      4.125826
  H      -2.653233      5.333988      4.732602
  H      -3.450777      4.731319      2.269818
  H     -10.864846     -1.970633      2.877098
  H     -10.885400     -2.219216      4.634080
  H     -10.697500     -3.613473      3.542355
  H      -8.460275     -2.766503      2.808584
  H      -8.487645     -2.977300      4.561886
  H      -8.640107     -0.441189      1.836659
  H      -7.993462      1.934738      2.155692
  H      -7.424493      2.782491      4.428916
  H      -7.107037      3.633985      8.352987
  H      -8.288490     -1.101297      6.072211
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.795143616077
  N      -3.306456      0.841228      7.441470
  Mo     -4.322607      2.301323      6.163361
  N      -5.070083      3.661151      7.668457
  C      -4.496619      4.733627      8.436226
  C      -3.334184      4.201117      9.296261
  N      -2.436936      3.335466      8.540434
  C      -2.074293      2.079374      9.182976
  C      -2.084095      0.873689      8.232395
  C      -1.403544      4.021564      7.780534
  C      -1.275158      3.548576      6.308722
  N      -2.568522      3.416438      5.670129
  H      -1.205542      0.906519      7.566648
  H      -1.987185     -0.044665      8.836971
  H      -1.080620      2.131523      9.675310
  H      -2.817443      1.886820      9.968001
  H      -0.637528      4.264131      5.759905
  H      -0.772086      2.572737      6.269887
  H      -1.651555      5.092894      7.764964
  H      -0.409956      3.921104      8.264187
  H      -5.249066      5.196594      9.099100
  H      -4.140429      5.516406      7.743862
  H      -3.767059      3.608836     10.112977
  H      -2.809941      5.061597      9.756974
  C      -4.410609     -5.047353      7.667596
  C      -5.691697     -4.787611      6.861015
  C      -5.418279     -4.014087      5.596050
  C      -5.303840     -4.665939      4.360776
  C      -5.014588     -3.951182      3.196496
  C      -4.823421     -2.574285      3.248832
  C      -4.918425     -1.901719      4.476310
  C      -4.739858     -0.417457      4.482859
  O      -4.867144      0.269007      3.469431
  N      -4.458264      0.197844      5.701274
  C      -3.545765     -0.178120      6.621137
  C      -5.226320     -2.627951      5.634232
  C      -3.046006      5.802239     -0.896966
  C      -2.351699      6.317423      0.371120
  C      -3.339970      6.696966      1.443836
  C      -3.850990      7.998736      1.527920
  C      -4.824826      8.326769      2.473066
  C      -5.309836      7.357296      3.347628
  C      -4.791772      6.057415      3.299452
  C      -5.353053      5.005362      4.215656
  O      -6.567471      4.919814      4.412631
  N      -4.462076      4.133003      4.807966
  C      -3.150726      4.405474      5.002505
  C      -3.812806      5.739757      2.349127
  C     -10.487829     -2.509753      3.652452
  C      -8.961778     -2.372103      3.718847
  C      -8.518956     -0.947622      3.929604
  C      -8.415428     -0.060030      2.849680
  C      -8.018236      1.261710      3.045215
  C      -7.698044      1.718041      4.322068
  C      -7.815277      0.848217      5.412864
  C      -7.531031      1.346464      6.793840
  O      -8.275206      1.086955      7.745654
  N      -6.408610      2.143988      6.893869
  C      -6.284812      3.166879      7.772223
  C      -8.233544     -0.470462      5.211107
  H      -3.688736     -5.623771      7.071955
  H      -3.930221     -4.102077      7.956056
  H      -4.630141     -5.611591      8.584531
  H      -6.153467     -5.755159      6.611340
  H      -6.410926     -4.236568      7.486449
  H      -5.457567     -5.746148      4.310773
  H      -4.944549     -4.473812      2.241321
  H      -4.613584     -1.999138      2.347303
  H      -2.982174     -1.122870      6.591437
  H      -5.359977     -2.102202      6.581761
  H      -2.310587      5.515143     -1.661207
  H      -3.666985      4.924108     -0.670395
  H      -3.702206      6.574162     -1.323174
  H      -1.673004      5.540121      0.755465
  H      -1.730981      7.191555      0.120981
  H      -3.484519      8.762638      0.838458
  H      -5.211324      9.345890      2.523564
  H      -6.089608      7.594405      4.072157
  H      -2.656122      5.352921      4.743631
  H      -3.429680      4.717980      2.296173
  H     -10.899010     -1.899610      2.835733
  H     -10.950111     -2.167903      4.589438
  H     -10.785835     -3.554364      3.483547
  H      -8.516194     -2.761728      2.789907
  H      -8.572467     -2.990374      4.540342
  H      -8.637305     -0.418026      1.841538
  H      -7.934491      1.938185      2.193255
  H      -7.359136      2.744027      4.478147
  H      -7.093551      3.542880      8.413290
  H      -8.323439     -1.138624      6.071262
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.796086769299
  N      -3.292722      0.855468      7.419051
  Mo     -4.315968      2.317043      6.157530
  N      -5.086221      3.652119      7.670586
  C      -4.529855      4.722007      8.453950
  C      -3.361681      4.197679      9.312308
  N      -2.451516      3.347812      8.553567
  C      -2.082730      2.087878      9.181793
  C      -2.078485      0.890707      8.221585
  C      -1.422982      4.049074      7.803377
  C      -1.272477      3.582071      6.332509
  N      -2.557901      3.437126      5.681745
  H      -1.194615      0.932105      7.562923
  H      -1.982195     -0.030483      8.822237
  H      -1.090190      2.141910      9.677112
  H      -2.826230      1.882531      9.963394
  H      -0.638827      4.309243      5.794533
  H      -0.755958      2.612912      6.294696
  H      -1.690191      5.115925      7.785514
  H      -0.431592      3.966521      8.296172
  H      -5.290442      5.168187      9.118775
  H      -4.180587      5.516686      7.771371
  H      -3.788658      3.596123     10.125446
  H      -2.846970      5.061612      9.778116
  C      -4.385673     -5.008573      7.636291
  C      -5.674420     -4.744074      6.843275
  C      -5.411543     -3.978624      5.571096
  C      -5.336260     -4.633692      4.334622
  C      -5.066855     -3.924019      3.161845
  C      -4.855526     -2.549707      3.207313
  C      -4.908017     -1.874489      4.436609
  C      -4.707003     -0.393648      4.439185
  O      -4.826188      0.293471      3.424791
  N      -4.418942      0.219384      5.656599
  C      -3.512927     -0.153057      6.586481
  C      -5.197649     -2.595375      5.603048
  C      -2.973444      5.779752     -0.887268
  C      -2.303634      6.321393      0.383359
  C      -3.311597      6.698161      1.438956
  C      -3.842146      7.993554      1.501829
  C      -4.833040      8.318387      2.430822
  C      -5.314773      7.351894      3.310881
  C      -4.777212      6.058872      3.284632
  C      -5.335014      5.011927      4.207657
  O      -6.549950      4.924826      4.404265
  N      -4.445958      4.144011      4.809228
  C      -3.141599      4.423960      5.015346
  C      -3.782431      5.743993      2.348987
  C     -10.563740     -2.507086      3.689821
  C      -9.034176     -2.406536      3.750485
  C      -8.556403     -0.992178      3.958427
  C      -8.442475     -0.106342      2.877283
  C      -8.016922      1.207523      3.069139
  C      -7.678072      1.657113      4.343803
  C      -7.799901      0.787894      5.435705
  C      -7.494430      1.276559      6.814230
  O      -8.200546      0.979792      7.784602
  N      -6.393292      2.107970      6.900742
  C      -6.282912      3.117833      7.791499
  C      -8.248129     -0.522179      5.237424
  H      -3.673892     -5.592602      7.035436
  H      -3.895586     -4.064708      7.914753
  H      -4.598629     -5.567029      8.558692
  H      -6.149386     -5.707742      6.603310
  H      -6.381652     -4.183288      7.474323
  H      -5.507121     -5.711875      4.290209
  H      -5.029330     -4.448603      2.205625
  H      -4.664754     -1.978436      2.298938
  H      -2.931932     -1.087232      6.550261
  H      -5.301985     -2.066695      6.552681
  H      -2.223084      5.496519     -1.638828
  H      -3.582415      4.893442     -0.658844
  H      -3.637116      6.535554     -1.331087
  H      -1.617112      5.559992      0.785661
  H      -1.693668      7.202369      0.129916
  H      -3.477514      8.755009      0.808226
  H      -5.234911      9.332503      2.464521
  H      -6.106519      7.585613      4.023671
  H      -2.651988      5.374737      4.759344
  H      -3.386121      4.726465      2.311046
  H     -10.963277     -1.886802      2.874618
  H     -11.014365     -2.154400      4.628749
  H     -10.887470     -3.544466      3.521711
  H      -8.602040     -2.806767      2.819603
  H      -8.655670     -3.034891      4.569798
  H      -8.680513     -0.459582      1.870799
  H      -7.928850      1.883168      2.216786
  H      -7.326124      2.679166      4.496384
  H      -7.088342      3.459124      8.455584
  H      -8.343827     -1.187710      6.098977
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.796878300382
  N      -3.267788      0.862017      7.396809
  Mo     -4.294834      2.328023      6.152504
  N      -5.084508      3.640995      7.675104
  C      -4.543632      4.707128      8.473396
  C      -3.374312      4.186827      9.332303
  N      -2.452513      3.353356      8.570380
  C      -2.081303      2.086968      9.183749
  C      -2.063794      0.898195      8.213645
  C      -1.431298      4.072293      7.827984
  C      -1.263053      3.618193      6.355001
  N      -2.540910      3.459640      5.692193
  H      -1.173535      0.948868      7.564002
  H      -1.969492     -0.027063      8.808577
  H      -1.090627      2.139714      9.683613
  H      -2.826725      1.870288      9.960499
  H      -0.635873      4.359511      5.828955
  H      -0.732032      2.656864      6.313826
  H      -1.716992      5.134489      7.813179
  H      -0.440765      4.005365      8.325768
  H      -5.311883      5.139399      9.138474
  H      -4.197766      5.511864      7.800877
  H      -3.798270      3.574359     10.138931
  H      -2.869344      5.051808      9.807175
  C      -4.402045     -4.968144      7.620981
  C      -5.690680     -4.692300      6.831744
  C      -5.424390     -3.940511      5.552054
  C      -5.382109     -4.601778      4.317459
  C      -5.118682     -3.901664      3.137136
  C      -4.880362     -2.531414      3.173278
  C      -4.897116     -1.850953      4.400989
  C      -4.669411     -0.374386      4.396778
  O      -4.779483      0.311609      3.380439
  N      -4.371814      0.236490      5.612578
  C      -3.475687     -0.138689      6.548654
  C      -5.180894     -2.561995      5.575112
  C      -2.913270      5.770632     -0.876750
  C      -2.274442      6.341004      0.397442
  C      -3.305577      6.704131      1.435447
  C      -3.865713      7.987921      1.478915
  C      -4.876575      8.299137      2.391261
  C      -5.348167      7.330243      3.274238
  C      -4.781539      6.049118      3.267730
  C      -5.329385      5.001836      4.195361
  O      -6.544266      4.901780      4.387844
  N      -4.435300      4.144882      4.805794
  C      -3.134370      4.441524      5.022594
  C      -3.767595      5.747648      2.347821
  C     -10.614862     -2.498755      3.716315
  C      -9.083258     -2.434682      3.779564
  C      -8.572271     -1.030798      3.982051
  C      -8.437243     -0.152722      2.896540
  C      -7.981754      1.152156      3.082006
  C      -7.634268      1.600384      4.354936
  C      -7.773400      0.738389      5.451111
  C      -7.455598      1.222090      6.827752
  O      -8.137101      0.903824      7.808962
  N      -6.370152      2.077665      6.904391
  C      -6.267999      3.078214      7.804475
  C      -8.251895     -0.562449      5.258711
  H      -3.700639     -5.566779      7.022069
  H      -3.897786     -4.028462      7.889259
  H      -4.618401     -5.515927      8.549154
  H      -6.183521     -5.649254      6.601036
  H      -6.386333     -4.115265      7.461382
  H      -5.575734     -5.676519      4.280347
  H      -5.108547     -4.430374      2.182380
  H      -4.697774     -1.967045      2.258826
  H      -2.887063     -1.067963      6.503741
  H      -5.260224     -2.027463      6.523847
  H      -2.145463      5.499911     -1.615446
  H      -3.502488      4.870890     -0.648538
  H      -3.589819      6.505165     -1.336824
  H      -1.575246      5.600575      0.816863
  H      -1.682369      7.233877      0.142843
  H      -3.508399      8.751038      0.783129
  H      -5.301659      9.304246      2.409663
  H      -6.154131      7.552170      3.974817
  H      -2.655750      5.398225      4.768176
  H      -3.350050      4.738206      2.323328
  H     -10.998057     -1.872701      2.897518
  H     -11.058892     -2.131367      4.652869
  H     -10.962805     -3.529017      3.551969
  H      -8.659571     -2.848549      2.850700
  H      -8.720405     -3.069458      4.601119
  H      -8.682711     -0.505411      1.891490
  H      -7.878504      1.821736      2.226558
  H      -7.264144      2.616781      4.501778
  H      -7.069928      3.393166      8.485611
  H      -8.360654     -1.221189      6.123844
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.797793320678
  N      -3.235266      0.870430      7.362649
  Mo     -4.276308      2.339717      6.141415
  N      -5.085633      3.627840      7.675019
  C      -4.558477      4.688003      8.490214
  C      -3.387935      4.169431      9.348622
  N      -2.452686      3.355904      8.581845
  C      -2.073799      2.083939      9.175712
  C      -2.040257      0.907915      8.191360
  C      -1.440544      4.093756      7.848341
  C      -1.256524      3.655709      6.373013
  N      -2.527407      3.485155      5.700676
  H      -1.144924      0.972885      7.549503
  H      -1.943571     -0.022997      8.777183
  H      -1.084117      2.137204      9.678432
  H      -2.818774      1.850641      9.948157
  H      -0.637507      4.412702      5.859878
  H      -0.710701      2.702761      6.325308
  H      -1.744337      5.151153      7.839075
  H      -0.450455      4.041374      8.349821
  H      -5.334148      5.106317      9.155418
  H      -4.214803      5.503273      7.829299
  H      -3.808767      3.543241     10.146477
  H      -2.893351      5.034044      9.835643
  C      -4.441860     -4.924372      7.619755
  C      -5.724042     -4.637599      6.824259
  C      -5.445210     -3.903164      5.536965
  C      -5.428359     -4.573519      4.306901
  C      -5.162178     -3.886497      3.118983
  C      -4.895943     -2.521087      3.143457
  C      -4.884589     -1.832276      4.367102
  C      -4.629444     -0.360491      4.351955
  O      -4.733524      0.320059      3.330938
  N      -4.318973      0.254050      5.561765
  C      -3.430378     -0.121629      6.504010
  C      -5.171060     -2.530101      5.548858
  C      -2.842061      5.782105     -0.863108
  C      -2.237620      6.378722      0.416041
  C      -3.293542      6.722960      1.435783
  C      -3.885262      7.993101      1.461807
  C      -4.917757      8.285785      2.356473
  C      -5.378888      7.311415      3.239079
  C      -4.781305      6.043969      3.250202
  C      -5.320176      4.993748      4.178527
  O      -6.535548      4.877323      4.360625
  N      -4.422617      4.149136      4.801361
  C      -3.127714      4.462312      5.030629
  C      -3.746324      5.760906      2.347371
  C     -10.661985     -2.505781      3.760454
  C      -9.128840     -2.471856      3.814904
  C      -8.589206     -1.076691      4.006047
  C      -8.444329     -0.207441      2.914060
  C      -7.964016      1.090467      3.088437
  C      -7.601591      1.540466      4.356941
  C      -7.746683      0.686356      5.459148
  C      -7.414703      1.166426      6.832259
  O      -8.067818      0.824417      7.825303
  N      -6.348436      2.048695      6.899462
  C      -6.253593      3.035231      7.813950
  C      -8.250440     -0.607214      5.277351
  H      -3.747594     -5.540623      7.030114
  H      -3.923805     -3.989180      7.878318
  H      -4.668879     -5.457886      8.553922
  H      -6.234668     -5.587176      6.601756
  H      -6.411568     -4.041768      7.445770
  H      -5.645150     -5.644292      4.279148
  H      -5.172878     -4.421602      2.167638
  H      -4.713650     -1.966594      2.222776
  H      -2.831754     -1.044344      6.454588
  H      -5.231669     -1.987675      6.494461
  H      -2.056070      5.528287     -1.588921
  H      -3.409110      4.867419     -0.637483
  H      -3.532189      6.494374     -1.338142
  H      -1.525482      5.660254      0.851838
  H      -1.665120      7.284806      0.162881
  H      -3.535555      8.760162      0.766223
  H      -5.367656      9.280337      2.361111
  H      -6.200348      7.517546      3.926449
  H      -2.659756      5.425371      4.780894
  H      -3.305910      4.760932      2.334104
  H     -11.037596     -1.877518      2.939620
  H     -11.093911     -2.123962      4.697085
  H     -11.030869     -3.530256      3.604442
  H      -8.719212     -2.898825      2.885540
  H      -8.772937     -3.110251      4.637167
  H      -8.702307     -0.561746      1.912506
  H      -7.854253      1.753002      2.228295
  H      -7.218222      2.553187      4.494719
  H      -7.048508      3.319368      8.516330
  H      -8.364056     -1.257893      6.147902
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.798601719433
  N      -3.208305      0.874544      7.328925
  Mo     -4.257756      2.349147      6.127630
  N      -5.083147      3.616835      7.670901
  C      -4.568084      4.671034      8.501357
  C      -3.399263      4.151139      9.360739
  N      -2.453609      3.353808      8.590524
  C      -2.071467      2.075976      9.168147
  C      -2.023437      0.911173      8.171349
  C      -1.447938      4.107491      7.865664
  C      -1.250987      3.686331      6.387296
  N      -2.515333      3.507452      5.705312
  H      -1.121971      0.988111      7.539158
  H      -1.927028     -0.025079      8.748826
  H      -1.083947      2.127702      9.675953
  H      -2.818350      1.829309      9.934596
  H      -0.638579      4.456933      5.886710
  H      -0.693190      2.740574      6.332617
  H      -1.764910      5.161158      7.863360
  H      -0.458540      4.064552      8.370123
  H      -5.350613      5.077908      9.165518
  H      -4.224400      5.495148      7.851588
  H      -3.819781      3.512967     10.149340
  H      -2.912995      5.013562      9.860266
  C      -4.495649     -4.872377      7.623931
  C      -5.766651     -4.577257      6.814248
  C      -5.468315     -3.863076      5.519667
  C      -5.466632     -4.544741      4.295903
  C      -5.189727     -3.873365      3.101092
  C      -4.898113     -2.512945      3.112725
  C      -4.869682     -1.813771      4.330399
  C      -4.590642     -0.346772      4.303027
  O      -4.685776      0.326745      3.276206
  N      -4.270573      0.271358      5.507658
  C      -3.391675     -0.109294      6.457047
  C      -5.166102     -2.495780      5.519027
  C      -2.780090      5.807822     -0.852114
  C      -2.205330      6.421183      0.432850
  C      -3.281741      6.745898      1.437738
  C      -3.899224      8.003912      1.452794
  C      -4.949707      8.277689      2.332759
  C      -5.402675      7.296017      3.211441
  C      -4.779870      6.040537      3.233633
  C      -5.311887      4.985124      4.159034
  O      -6.527434      4.853592      4.330818
  N      -4.410983      4.151620      4.792383
  C      -3.122118      4.480601      5.033080
  C      -3.727304      5.776377      2.345210
  C     -10.699533     -2.522908      3.814266
  C      -9.165620     -2.514749      3.859296
  C      -8.601347     -1.127173      4.035411
  C      -8.447660     -0.270514      2.934360
  C      -7.945988      1.021326      3.093856
  C      -7.571397      1.478222      4.356552
  C      -7.722363      0.636203      5.467548
  C      -7.377800      1.118770      6.835761
  O      -8.006510      0.761619      7.839495
  N      -6.328712      2.024068      6.890363
  C      -6.238818      3.001308      7.814999
  C      -8.247333     -0.651580      5.300155
  H      -3.805628     -5.507443      7.049270
  H      -3.965588     -3.941253      7.873263
  H      -4.738140     -5.388849      8.563886
  H      -6.292662     -5.520164      6.599244
  H      -6.449542     -3.962048      7.422184
  H      -5.704762     -5.611265      4.278248
  H      -5.212932     -4.416672      2.154558
  H      -4.709757     -1.969853      2.186366
  H      -2.788405     -1.028830      6.403110
  H      -5.215301     -1.943607      6.459609
  H      -1.979380      5.570791     -1.567615
  H      -3.328533      4.880604     -0.631438
  H      -3.480588      6.502933     -1.337418
  H      -1.483469      5.719704      0.880299
  H      -1.649177      7.338631      0.184028
  H      -3.555471      8.776401      0.760138
  H      -5.419821      9.262904      2.328735
  H      -6.237016      7.486250      3.887793
  H      -2.664342      5.449716      4.788466
  H      -3.267814      4.784926      2.338657
  H     -11.069648     -1.895658      2.990069
  H     -11.119651     -2.125823      4.750010
  H     -11.086429     -3.542463      3.669334
  H      -8.769429     -2.955594      2.930520
  H      -8.815031     -3.153472      4.683621
  H      -8.716064     -0.630144      1.937358
  H      -7.829893      1.673793      2.226905
  H      -7.175750      2.487779      4.482205
  H      -7.027051      3.260543      8.534238
  H      -8.365102     -1.291522      6.178005
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.799393361431
  N      -3.181296      0.878516      7.292441
  Mo     -4.241916      2.358664      6.112912
  N      -5.081739      3.606338      7.665928
  C      -4.576624      4.653503      8.511507
  C      -3.409554      4.129949      9.370757
  N      -2.454404      3.348769      8.596119
  C      -2.067536      2.065522      9.156728
  C      -2.005194      0.913204      8.146407
  C      -1.454954      4.117753      7.880380
  C      -1.247861      3.714709      6.398666
  N      -2.506760      3.529800      5.709056
  H      -1.098598      1.003116      7.523022
  H      -1.907603     -0.028808      8.714341
  H      -1.082054      2.116076      9.669196
  H      -2.815672      1.804299      9.917112
  H      -0.642154      4.498324      5.910365
  H      -0.679242      2.775808      6.335412
  H      -1.783015      5.168093      7.886810
  H      -0.466019      4.081519      8.386843
  H      -5.364972      5.049641      9.175153
  H      -4.232480      5.486216      7.873186
  H      -3.830031      3.479417     10.149346
  H      -2.930654      4.988884      9.883611
  C      -4.554584     -4.819201      7.632347
  C      -5.813211     -4.516317      6.806981
  C      -5.494116     -3.822981      5.505718
  C      -5.504765     -4.516447      4.288852
  C      -5.214396     -3.861928      3.087564
  C      -4.897652     -2.507112      3.086201
  C      -4.855404     -1.796849      4.297256
  C      -4.554053     -0.334666      4.256050
  O      -4.642807      0.329980      3.222568
  N      -4.223933      0.289545      5.453967
  C      -3.354087     -0.096637      6.408865
  C      -5.164414     -2.461963      5.492394
  C      -2.722761      5.838123     -0.840714
  C      -2.175640      6.463681      0.450466
  C      -3.270696      6.769754      1.441262
  C      -3.910568      8.016589      1.447137
  C      -4.977404      8.272306      2.313113
  C      -5.423931      7.283306      3.186803
  C      -4.779092      6.038835      3.218318
  C      -5.305366      4.977947      4.139847
  O      -6.520975      4.830251      4.298973
  N      -4.401583      4.155537      4.783743
  C      -3.118526      4.499310      5.035548
  C      -3.710606      5.792708      2.343624
  C     -10.729146     -2.543900      3.866256
  C      -9.194977     -2.557861      3.903887
  C      -8.609831     -1.176887      4.064036
  C      -8.447948     -0.333915      2.953332
  C      -7.927742      0.952516      3.097224
  C      -7.543021      1.418000      4.353932
  C      -7.699603      0.589116      5.474177
  C      -7.343390      1.075296      6.837181
  O      -7.948847      0.704844      7.850772
  N      -6.311633      2.002206      6.879689
  C      -6.225401      2.969945      7.814667
  C      -8.243141     -0.693462      5.321963
  H      -3.868757     -5.473219      7.073984
  H      -4.012653     -3.892501      7.872796
  H      -4.813437     -5.317826      8.577653
  H      -6.353739     -5.452617      6.599057
  H      -6.491809     -3.882079      7.400271
  H      -5.763910     -5.578240      4.281444
  H      -5.247577     -4.413905      2.146305
  H      -4.700724     -1.976252      2.154425
  H      -2.747184     -1.013560      6.351428
  H      -5.204575     -1.899806      6.427402
  H      -1.908899      5.616777     -1.546466
  H      -3.255194      4.900217     -0.625898
  H      -3.431134      6.518905     -1.334920
  H      -1.446431      5.776461      0.908107
  H      -1.633446      7.390995      0.207295
  H      -3.571464      8.794549      0.758232
  H      -5.465075      9.248932      2.301835
  H      -6.269942      7.458469      3.852635
  H      -2.670096      5.474069      4.796724
  H      -3.234061      4.809289      2.342800
  H     -11.094334     -1.919786      3.037416
  H     -11.139226     -2.131388      4.799835
  H     -11.131349     -3.559254      3.733396
  H      -8.810057     -3.012507      2.976991
  H      -8.849313     -3.194799      4.731758
  H      -8.724856     -0.700233      1.961028
  H      -7.805384      1.593968      2.222974
  H      -7.136011      2.424503      4.467025
  H      -7.006158      3.205595      8.549889
  H      -8.364608     -1.321958      6.207442
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.800127654745
  N      -3.159021      0.881720      7.257274
  Mo     -4.228545      2.367981      6.097908
  N      -5.081228      3.597944      7.659467
  C      -4.584857      4.638069      8.519102
  C      -3.420591      4.109429      9.378610
  N      -2.457543      3.342284      8.600250
  C      -2.067706      2.053867      9.145734
  C      -1.991821      0.913388      8.122940
  C      -1.462622      4.124673      7.893792
  C      -1.246826      3.739442      6.408739
  N      -2.500715      3.550694      5.711756
  H      -1.079939      1.015023      7.508907
  H      -1.893999     -0.034112      8.681720
  H      -1.084876      2.102580      9.663894
  H      -2.818173      1.779645      9.899203
  H      -0.646710      4.534520      5.932281
  H      -0.669070      2.806626      6.337086
  H      -1.799098      5.172310      7.909330
  H      -0.474361      4.092338      8.402223
  H      -5.378455      5.024799      9.181937
  H      -4.239389      5.478437      7.891812
  H      -3.842241      3.447754     10.147226
  H      -2.947799      4.964045      9.904420
  C      -4.608590     -4.766869      7.636306
  C      -5.856007     -4.455568      6.797756
  C      -5.518223     -3.782377      5.490365
  C      -5.541242     -4.486673      4.280108
  C      -5.237666     -3.848722      3.072927
  C      -4.896393     -2.499994      3.059354
  C      -4.841125     -1.779445      4.263941
  C      -4.519942     -0.321922      4.209010
  O      -4.602066      0.333176      3.168623
  N      -4.181527      0.308978      5.400401
  C      -3.321601     -0.084573      6.361456
  C      -5.161938     -2.428142      5.465087
  C      -2.668284      5.871058     -0.830133
  C      -2.146478      6.504323      0.467770
  C      -3.258249      6.793308      1.445236
  C      -3.916559      8.030475      1.443901
  C      -4.997876      8.269724      2.296795
  C      -5.440084      7.273587      3.164470
  C      -4.777111      6.038596      3.203305
  C      -5.299384      4.971921      4.119739
  O      -6.514844      4.809467      4.266185
  N      -4.393440      4.159847      4.773779
  C      -3.116360      4.517075      5.036081
  C      -3.694534      5.808913      2.341491
  C     -10.755863     -2.567427      3.920625
  C      -9.221887     -2.602460      3.954758
  C      -8.617349     -1.227787      4.096908
  C      -8.445071     -0.401620      2.974969
  C      -7.907590      0.879555      3.101314
  C      -7.515985      1.356857      4.351575
  C      -7.680714      0.544373      5.482689
  C      -7.313994      1.037445      6.839719
  O      -7.898606      0.658404      7.862697
  N      -6.297884      1.983016      6.868846
  C      -6.214088      2.943498      7.811898
  C      -8.241579     -0.733227      5.347611
  H      -3.928640     -5.439160      7.092552
  H      -4.054166     -3.845298      7.867949
  H      -4.881984     -5.248167      8.586535
  H      -6.411050     -5.384916      6.596913
  H      -6.528797     -3.803126      7.377977
  H      -5.820912     -5.543299      4.282309
  H      -5.280486     -4.408713      2.136781
  H      -4.691065     -1.980893      2.122687
  H      -2.713019     -1.000192      6.301315
  H      -5.192359     -1.857118      6.394950
  H      -1.842681      5.663787     -1.526527
  H      -3.187770      4.924369     -0.622226
  H      -3.381865      6.540701     -1.332043
  H      -1.412432      5.828210      0.934175
  H      -1.615460      7.439890      0.231536
  H      -3.580456      8.813839      0.759622
  H      -5.499969      9.238946      2.279835
  H      -6.296448      7.435121      3.820407
  H      -2.676249      5.496788      4.802755
  H      -3.203649      4.832568      2.345256
  H     -11.114605     -1.949064      3.084646
  H     -11.157976     -2.137275      4.849714
  H     -11.172389     -3.578771      3.801706
  H      -8.845752     -3.072825      3.032097
  H      -8.882881     -3.235012      4.788759
  H      -8.727746     -0.777198      1.987730
  H      -7.777069      1.507520      2.218543
  H      -7.097401      2.360061      4.450568
  H      -6.987687      3.158896      8.560723
  H      -8.368311     -1.348133      6.241752
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.800820784209
  N      -3.139206      0.884973      7.223001
  Mo     -4.217504      2.377503      6.083826
  N      -5.082123      3.590401      7.653419
  C      -4.593537      4.623310      8.526428
  C      -3.431919      4.088741      9.385609
  N      -2.462075      3.334639      8.603244
  C      -2.069262      2.041436      9.134328
  C      -1.980285      0.912862      8.099360
  C      -1.470710      4.129475      7.906576
  C      -1.247528      3.762008      6.418291
  N      -2.497053      3.571030      5.714854
  H      -1.063550      1.025838      7.494389
  H      -1.882132     -0.040042      8.648912
  H      -1.089253      2.088350      9.658333
  H      -2.822187      1.754569      9.880592
  H      -0.652485      4.567563      5.953274
  H      -0.661741      2.834810      6.338029
  H      -1.813971      5.174764      7.931725
  H      -0.483220      4.099097      8.416911
  H      -5.391744      5.000989      9.188857
  H      -4.246927      5.471005      7.909942
  H      -3.854926      3.416487     10.144342
  H      -2.964319      4.938501      9.923975
  C      -4.662840     -4.713122      7.638005
  C      -5.898440     -4.393386      6.785726
  C      -5.541255     -3.740135      5.473202
  C      -5.574779     -4.454551      4.269331
  C      -5.257014     -3.832859      3.057081
  C      -4.892289     -2.490500      3.032363
  C      -4.826200     -1.760340      4.230737
  C      -4.486313     -0.307608      4.162905
  O      -4.562300      0.338164      3.115984
  N      -4.141320      0.330037      5.348220
  C      -3.291660     -0.071797      6.314828
  C      -5.159660     -2.393012      5.437019
  C      -2.616690      5.901114     -0.819384
  C      -2.118945      6.540915      0.484780
  C      -3.246218      6.814696      1.448991
  C      -3.920711      8.043044      1.440224
  C      -5.015286      8.267630      2.280348
  C      -5.454246      7.265397      3.142579
  C      -4.775372      6.039086      3.188939
  C      -5.294509      4.967230      4.100571
  O      -6.509572      4.790460      4.233874
  N      -4.386935      4.165098      4.764632
  C      -3.115524      4.534657      5.037191
  C      -3.679912      5.824003      2.339677
  C     -10.780293     -2.590209      3.975585
  C      -9.246841     -2.646571      4.007166
  C      -8.622941     -1.278698      4.131189
  C      -8.440261     -0.469832      2.998151
  C      -7.886445      0.805979      3.107074
  C      -7.488665      1.295331      4.350837
  C      -7.661214      0.499546      5.492634
  C      -7.284660      0.999961      6.843658
  O      -7.848886      0.613037      7.875464
  N      -6.284851      1.963896      6.859714
  C      -6.203775      2.918153      7.809801
  C      -8.238539     -0.772940      5.374582
  H      -3.988868     -5.402918      7.108855
  H      -4.096128     -3.797098      7.861927
  H      -4.950989     -5.177491      8.592334
  H      -6.467454     -5.315603      6.591070
  H      -6.565501     -3.723312      7.352570
  H      -5.874333     -5.505686      4.280268
  H      -5.307839     -4.400362      2.125852
  H      -4.677465     -1.982801      2.091490
  H      -2.681817     -0.986346      6.251924
  H      -5.181618     -1.813951      6.361997
  H      -1.780164      5.706266     -1.506326
  H      -3.124913      4.946931     -0.617960
  H      -3.333941      6.560875     -1.329139
  H      -1.381485      5.874627      0.959888
  H      -1.597574      7.483563      0.255173
  H      -3.586787      8.831052      0.760185
  H      -5.530009      9.230097      2.257545
  H      -6.320116      7.414863      3.788806
  H      -2.682772      5.518734      4.809161
  H      -3.176280      4.854192      2.348444
  H     -11.132207     -1.978169      3.132043
  H     -11.174358     -2.141883      4.899520
  H     -11.211273     -3.597111      3.871044
  H      -8.879223     -3.132917      3.089369
  H      -8.915016     -3.274220      4.847795
  H      -8.728298     -0.854797      2.016060
  H      -7.747983      1.420206      2.215933
  H      -7.059007      2.295069      4.435960
  H      -6.970125      3.114006      8.571309
  H      -8.370426     -1.374219      6.277174
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.801497185408
  N      -3.120849      0.887023      7.187072
  Mo     -4.207962      2.386458      6.069630
  N      -5.083317      3.581119      7.648030
  C      -4.601784      4.606140      8.534490
  C      -3.442402      4.064759      9.392232
  N      -2.466716      3.323790      8.604855
  C      -2.071053      2.025623      9.121039
  C      -1.969787      0.909705      8.073437
  C      -1.478629      4.131118      7.918517
  C      -1.249251      3.782407      6.426790
  N      -2.494904      3.590350      5.717489
  H      -1.048544      1.033839      7.477388
  H      -1.871522     -0.048903      8.613084
  H      -1.093883      2.070116      9.650806
  H      -2.826428      1.726102      9.859813
  H      -0.659245      4.598118      5.973273
  H      -0.655987      2.860732      6.337185
  H      -1.827876      5.174138      7.954375
  H      -0.491814      4.101351      8.430401
  H      -5.403996      4.974409      9.197305
  H      -4.254500      5.461320      7.929104
  H      -3.866512      3.381712     10.140742
  H      -2.979432      4.908967      9.943300
  C      -4.719084     -4.647812      7.643936
  C      -5.941777     -4.325530      6.774581
  C      -5.564266     -3.694489      5.456778
  C      -5.603359     -4.421360      4.260727
  C      -5.269690     -3.817980      3.043237
  C      -4.884307     -2.481743      3.005790
  C      -4.812401     -1.739708      4.196630
  C      -4.454565     -0.292050      4.115004
  O      -4.523230      0.343547      3.061183
  N      -4.103200      0.352574      5.294305
  C      -3.263929     -0.059050      6.266078
  C      -5.160915     -2.354138      5.408018
  C      -2.567666      5.930087     -0.808158
  C      -2.093418      6.575718      0.501914
  C      -3.235349      6.835140      1.452925
  C      -3.924758      8.055078      1.436729
  C      -5.031687      8.265860      2.264368
  C      -5.467818      7.258039      3.121466
  C      -4.774358      6.040011      3.175290
  C      -5.290728      4.963142      4.082178
  O      -6.505072      4.772900      4.203080
  N      -4.381670      4.170540      4.755755
  C      -3.115799      4.551496      5.037754
  C      -3.666868      5.838671      2.338318
  C     -10.803114     -2.611651      4.028316
  C      -9.270509     -2.689614      4.057136
  C      -8.627181     -1.329239      4.164405
  C      -8.434844     -0.536563      3.021398
  C      -7.865532      0.733671      3.114448
  C      -7.461321      1.233505      4.352069
  C      -7.640550      0.453108      5.503408
  C      -7.254140      0.959659      6.848907
  O      -7.797223      0.563775      7.888940
  N      -6.271513      1.941941      6.852176
  C      -6.192705      2.890115      7.808900
  C      -8.233790     -0.813895      5.400846
  H      -4.048250     -5.353694      7.132268
  H      -4.143404     -3.735390      7.859740
  H      -5.022397     -5.094039      8.602242
  H      -6.521317     -5.242605      6.586704
  H      -6.606021     -3.638847      7.324894
  H      -5.920139     -5.467307      4.281569
  H      -5.324379     -4.394965      2.118060
  H      -4.657403     -1.987307      2.060605
  H      -2.653534     -0.972972      6.199761
  H      -5.178598     -1.765080      6.326652
  H      -1.720742      5.746938     -1.485556
  H      -3.065337      4.969066     -0.612982
  H      -3.287764      6.580554     -1.325818
  H      -1.353333      5.918600      0.985651
  H      -1.581042      7.524841      0.278700
  H      -3.592693      8.847378      0.760752
  H      -5.558011      9.221885      2.235750
  H      -6.342548      7.396210      3.758188
  H      -2.689804      5.539446      4.814443
  H      -3.151432      4.875133      2.352232
  H     -11.148412     -2.005312      3.177915
  H     -11.188410     -2.145996      4.947363
  H     -11.248728     -3.613517      3.937431
  H      -8.911821     -3.190878      3.143830
  H      -8.945760     -3.313030      4.903747
  H      -8.728510     -0.929660      2.044188
  H      -7.719883      1.335181      2.215867
  H      -7.021187      2.229599      4.424628
  H      -6.951120      3.066005      8.583176
  H      -8.370281     -1.402609      6.310974
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.803977801109
  N      -3.098855      0.876081      7.161428
  Mo     -4.207127      2.386576      6.092361
  N      -5.032557      3.570122      7.684489
  C      -4.540305      4.578025      8.583685
  C      -3.381656      4.013558      9.424731
  N      -2.420720      3.282134      8.612197
  C      -2.019057      1.976681      9.100538
  C      -1.934964      0.882879      8.029907
  C      -1.445489      4.094933      7.914612
  C      -1.247853      3.762272      6.414119
  N      -2.505316      3.580534      5.725201
  H      -1.023074      1.021396      7.422688
  H      -1.825617     -0.086151      8.547904
  H      -1.032866      2.010454      9.614255
  H      -2.762161      1.664007      9.846164
  H      -0.664967      4.581878      5.958477
  H      -0.658161      2.840567      6.302650
  H      -1.789123      5.138900      7.970515
  H      -0.447990      4.055522      8.404450
  H      -5.336708      4.945459      9.254013
  H      -4.186161      5.437427      7.989121
  H      -3.803867      3.319655     10.164499
  H      -2.907643      4.844241      9.986661
  C      -4.881064     -4.552203      7.750049
  C      -6.051828     -4.267610      6.800758
  C      -5.604257     -3.672184      5.487930
  C      -5.569502     -4.433952      4.313821
  C      -5.167247     -3.864239      3.100520
  C      -4.791474     -2.525932      3.045527
  C      -4.799541     -1.747151      4.214659
  C      -4.457310     -0.296545      4.107154
  O      -4.505725      0.308324      3.034297
  N      -4.098076      0.373259      5.269548
  C      -3.255126     -0.051369      6.232016
  C      -5.209421     -2.330058      5.422277
  C      -2.675558      5.934408     -0.804410
  C      -2.193930      6.585079      0.500344
  C      -3.327351      6.829811      1.465474
  C      -4.031854      8.041068      1.459127
  C      -5.131059      8.237226      2.300685
  C      -5.543811      7.223240      3.161887
  C      -4.834449      6.013809      3.205982
  C      -5.328081      4.931426      4.119147
  O      -6.538407      4.726673      4.252604
  N      -4.402191      4.152473      4.786006
  C      -3.133977      4.538440      5.052427
  C      -3.735285      5.827209      2.355109
  C     -10.773592     -2.520283      3.931766
  C      -9.248006     -2.649194      4.038346
  C      -8.562513     -1.308251      4.126358
  C      -8.290655     -0.565920      2.965549
  C      -7.685080      0.688818      3.039397
  C      -7.316635      1.220034      4.275277
  C      -7.576101      0.491075      5.444421
  C      -7.247081      1.033748      6.790889
  O      -7.832557      0.660544      7.816417
  N      -6.228205      1.977446      6.823372
  C      -6.140380      2.883712      7.819053
  C      -8.210517     -0.757947      5.359596
  H      -4.175146     -5.266368      7.301016
  H      -4.327145     -3.628361      7.971506
  H      -5.236795     -4.972386      8.701982
  H      -6.610729     -5.196146      6.607414
  H      -6.753761     -3.571803      7.289501
  H      -5.878052     -5.481944      4.347789
  H      -5.157943     -4.470297      2.192603
  H      -4.500896     -2.059560      2.103427
  H      -2.656980     -0.972051      6.151724
  H      -5.286744     -1.714475      6.320056
  H      -1.834873      5.762870     -1.492388
  H      -3.158184      4.966939     -0.603754
  H      -3.410319      6.575906     -1.312430
  H      -1.440292      5.936722      0.974833
  H      -1.695815      7.540529      0.272005
  H      -3.717962      8.837925      0.779962
  H      -5.669563      9.186548      2.279465
  H      -6.412120      7.349075      3.809716
  H      -2.712379      5.526154      4.821897
  H      -3.207314      4.870459      2.361113
  H     -11.056269     -1.937767      3.042526
  H     -11.184646     -2.004595      4.811981
  H     -11.250318     -3.509050      3.858349
  H      -8.863759     -3.197021      3.162754
  H      -8.988173     -3.249983      4.923352
  H      -8.552490     -0.985612      1.990452
  H      -7.477794      1.250828      2.127585
  H      -6.846951      2.203475      4.332845
  H      -6.903487      3.044158      8.592691
  H      -8.410006     -1.304519      6.284149
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.806118275295
  N      -3.082351      0.893026      7.100604
  Mo     -4.185106      2.411349      6.051953
  N      -5.026585      3.567541      7.635609
  C      -4.555301      4.562903      8.557771
  C      -3.426726      3.979597      9.424727
  N      -2.448433      3.262512      8.622349
  C      -2.051676      1.949785      9.091543
  C      -1.937606      0.886674      7.993786
  C      -1.463996      4.088625      7.955145
  C      -1.246709      3.783117      6.451982
  N      -2.491957      3.608985      5.741960
  H      -1.014388      1.051964      7.411034
  H      -1.826937     -0.095485      8.485368
  H      -1.076552      1.975548      9.626508
  H      -2.808400      1.614990      9.813467
  H      -0.659773      4.612132      6.018734
  H      -0.652636      2.865265      6.332721
  H      -1.806608      5.131903      8.026925
  H      -0.473247      4.038577      8.457064
  H      -5.369463      4.930267      9.206570
  H      -4.176594      5.424360      7.982532
  H      -3.871313      3.273571     10.139569
  H      -2.966281      4.798170     10.014916
  C      -4.942359     -4.476868      7.663224
  C      -6.055299     -4.200257      6.645534
  C      -5.535502     -3.617200      5.353682
  C      -5.435959     -4.391341      4.191428
  C      -4.962928     -3.835672      2.997100
  C      -4.583907     -2.498148      2.949513
  C      -4.659682     -1.706607      4.106564
  C      -4.317703     -0.255765      3.996857
  O      -4.332503      0.332248      2.913815
  N      -4.015554      0.434768      5.163300
  C      -3.206032     -0.006199      6.147262
  C      -5.137364     -2.275411      5.295361
  C      -2.543049      6.029530     -0.772723
  C      -2.109364      6.678899      0.549215
  C      -3.271556      6.889962      1.487706
  C      -4.002690      8.085165      1.474331
  C      -5.126344      8.248838      2.290126
  C      -5.537117      7.217926      3.131690
  C      -4.801862      6.024225      3.182929
  C      -5.295110      4.923706      4.074851
  O      -6.503123      4.690466      4.174283
  N      -4.368261      4.163766      4.761568
  C      -3.109872      4.562767      5.060092
  C      -3.678403      5.870413      2.358304
  C     -10.999581     -2.520125      4.184273
  C      -9.490251     -2.734355      4.360152
  C      -8.717873     -1.439342      4.322622
  C      -8.365987     -0.850387      3.096900
  C      -7.683027      0.365221      3.052797
  C      -7.311881      1.007100      4.234423
  C      -7.644473      0.429082      5.466792
  C      -7.317428      1.087344      6.761165
  O      -7.963572      0.861063      7.793114
  N      -6.251016      1.979490      6.745117
  C      -6.147245      2.899621      7.728904
  C      -8.362324     -0.777339      5.497605
  H      -4.211411     -5.194236      7.262036
  H      -4.402926     -3.551587      7.909038
  H      -5.352504     -4.889326      8.596305
  H      -6.599527     -5.132515      6.430008
  H      -6.785385     -3.501202      7.086054
  H      -5.747118     -5.438669      4.219030
  H      -4.900668     -4.452180      2.098429
  H      -4.236643     -2.040024      2.023215
  H      -2.611672     -0.929641      6.068562
  H      -5.264529     -1.648909      6.180156
  H      -1.682013      5.883049     -1.440836
  H      -3.008493      5.049849     -0.592077
  H      -3.279161      6.659041     -1.293470
  H      -1.354058      6.042735      1.037329
  H      -1.626792      7.647007      0.341971
  H      -3.690171      8.894929      0.810122
  H      -5.685390      9.185988      2.263701
  H      -6.423797      7.317517      3.758778
  H      -2.691132      5.554394      4.842544
  H      -3.128370      4.926224      2.369064
  H     -11.216375     -2.028032      3.224709
  H     -11.398510     -1.879842      4.984443
  H     -11.541007     -3.477397      4.206965
  H      -9.118266     -3.402083      3.566103
  H      -9.300628     -3.244882      5.317180
  H      -8.628980     -1.358788      2.165443
  H      -7.414901      0.807496      2.092530
  H      -6.782329      1.960634      4.200571
  H      -6.919662      3.072604      8.491240
  H      -8.619734     -1.202332      6.470310
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.807362410734
  N      -3.100171      0.891151      7.051698
  Mo     -4.197402      2.429342      6.032651
  N      -5.016543      3.575936      7.628504
  C      -4.537151      4.559118      8.558260
  C      -3.422015      3.948368      9.424232
  N      -2.449884      3.229888      8.615651
  C      -2.067969      1.905618      9.066567
  C      -1.958779      0.860915      7.949552
  C      -1.457895      4.054499      7.957017
  C      -1.252811      3.770939      6.447923
  N      -2.502750      3.615179      5.742482
  H      -1.032857      1.033001      7.373390
  H      -1.852919     -0.132384      8.420229
  H      -1.095315      1.912568      9.606599
  H      -2.831437      1.566533      9.779644
  H      -0.661835      4.601319      6.022701
  H      -0.666454      2.850742      6.311838
  H      -1.785228      5.101043      8.048827
  H      -0.465281      3.982699      8.452181
  H      -5.349773      4.933380      9.204953
  H      -4.142916      5.418757      7.990627
  H      -3.880301      3.237205     10.125007
  H      -2.954956      4.751598     10.030251
  C      -5.100623     -4.350947      7.621180
  C      -6.146953     -4.127078      6.522863
  C      -5.553803     -3.563246      5.254861
  C      -5.363631     -4.360804      4.120047
  C      -4.815312     -3.824812      2.948670
  C      -4.453718     -2.482596      2.895949
  C      -4.622591     -1.667376      4.027297
  C      -4.290951     -0.214207      3.916262
  O      -4.292254      0.367026      2.829009
  N      -4.013650      0.481616      5.087258
  C      -3.220972      0.014935      6.075942
  C      -5.171310     -2.217350      5.193302
  C      -2.520049      6.073474     -0.757678
  C      -2.099317      6.719393      0.570163
  C      -3.269076      6.920428      1.501305
  C      -4.006677      8.111676      1.487910
  C      -5.136727      8.265592      2.296672
  C      -5.547744      7.228723      3.130696
  C      -4.806378      6.038758      3.181740
  C      -5.300028      4.931169      4.065032
  O      -6.506406      4.687375      4.152887
  N      -4.371839      4.176661      4.755044
  C      -3.112157      4.572850      5.058121
  C      -3.676255      5.894974      2.364849
  C     -11.025131     -2.532258      4.272764
  C      -9.538335     -2.784268      4.557491
  C      -8.713871     -1.524824      4.464802
  C      -8.275867     -1.045119      3.219169
  C      -7.549631      0.141646      3.120780
  C      -7.219141      0.861846      4.268791
  C      -7.637924      0.393700      5.520241
  C      -7.352736      1.136445      6.776902
  O      -8.056145      1.004706      7.788004
  N      -6.263981      2.001383      6.744044
  C      -6.154781      2.937225      7.711740
  C      -8.397576     -0.784369      5.603646
  H      -4.326436     -5.058600      7.289680
  H      -4.601840     -3.406348      7.881380
  H      -5.564786     -4.752093      8.533666
  H      -6.651005     -5.079173      6.295737
  H      -6.922407     -3.436641      6.893828
  H      -5.660126     -5.412318      4.150657
  H      -4.678940     -4.461156      2.072275
  H      -4.040298     -2.040952      1.988408
  H      -2.640960     -0.917342      5.987940
  H      -5.360568     -1.574082      6.054924
  H      -1.653623      5.934384     -1.420405
  H      -2.981518      5.090569     -0.584385
  H      -3.255859      6.701299     -1.280955
  H      -1.344514      6.084730      1.061066
  H      -1.620060      7.690793      0.370667
  H      -3.694085      8.925984      0.829268
  H      -5.700717      9.199820      2.270331
  H      -6.439675      7.320451      3.751593
  H      -2.687662      5.562280      4.840530
  H      -3.120422      4.954075      2.375656
  H     -11.166423     -2.115158      3.264801
  H     -11.443366     -1.813638      4.992539
  H     -11.605052     -3.464494      4.340592
  H      -9.148051     -3.527831      3.843626
  H      -9.428077     -3.219674      5.562932
  H      -8.506617     -1.615892      2.315759
  H      -7.213327      0.497946      2.146359
  H      -6.652805      1.791331      4.193835
  H      -6.927758      3.124083      8.470843
  H      -8.723830     -1.120331      6.590477
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.808202400318
  N      -3.140885      0.888140      7.037461
  Mo     -4.223507      2.448257      6.036953
  N      -5.019143      3.603565      7.635063
  C      -4.522381      4.577331      8.566325
  C      -3.426047      3.935075      9.435115
  N      -2.463535      3.202689      8.626764
  C      -2.107713      1.867767      9.071192
  C      -2.006072      0.831662      7.944150
  C      -1.455427      4.014768      7.974866
  C      -1.264259      3.748014      6.460539
  N      -2.520578      3.614432      5.762008
  H      -1.074524      0.999387      7.376122
  H      -1.913733     -0.169610      8.400916
  H      -1.141235      1.853024      9.621487
  H      -2.884651      1.536734      9.773772
  H      -0.664912      4.573944      6.038700
  H      -0.691375      2.821655      6.310884
  H      -1.757509      5.067040      8.084735
  H      -0.462802      3.912873      8.463848
  H      -5.330131      4.968025      9.209126
  H      -4.105849      5.428849      8.001653
  H      -3.905770      3.226211     10.123488
  H      -2.948180      4.721670     10.054398
  C      -5.167333     -4.309956      7.534532
  C      -6.176208     -4.102628      6.398047
  C      -5.546664     -3.528201      5.153665
  C      -5.307365     -4.322691      4.026188
  C      -4.722419     -3.781469      2.875332
  C      -4.374704     -2.435614      2.834769
  C      -4.591434     -1.623164      3.960276
  C      -4.275866     -0.165506      3.860088
  O      -4.283240      0.422500      2.776138
  N      -4.025012      0.527928      5.041232
  C      -3.256308      0.032760      6.038029
  C      -5.173146     -2.178261      5.107508
  C      -2.502374      6.057704     -0.758308
  C      -2.081107      6.702340      0.570081
  C      -3.251793      6.911925      1.497816
  C      -3.982359      8.107532      1.480934
  C      -5.113518      8.268928      2.286382
  C      -5.533116      7.235480      3.120429
  C      -4.798810      6.041501      3.175218
  C      -5.300630      4.935475      4.056842
  O      -6.506750      4.691812      4.138741
  N      -4.376046      4.186795      4.757393
  C      -3.112564      4.574546      5.062919
  C      -3.667302      5.890224      2.361872
  C     -10.987098     -2.611618      4.371990
  C      -9.509436     -2.819912      4.731062
  C      -8.700128     -1.555546      4.588884
  C      -8.228977     -1.144735      3.330903
  C      -7.520364      0.046941      3.183630
  C      -7.241191      0.841382      4.295841
  C      -7.690542      0.442397      5.559865
  C      -7.442960      1.258398      6.779192
  O      -8.163745      1.162034      7.782489
  N      -6.321707      2.081382      6.743660
  C      -6.182444      3.008224      7.716396
  C      -8.432559     -0.742342      5.691114
  H      -4.369484     -5.003850      7.231212
  H      -4.695075     -3.357679      7.816344
  H      -5.658987     -4.721381      8.427899
  H      -6.652224     -5.064944      6.152946
  H      -6.976652     -3.426289      6.740261
  H      -5.594598     -5.377072      4.045726
  H      -4.549116     -4.416270      2.004327
  H      -3.937624     -1.987599      1.941558
  H      -2.695718     -0.911361      5.945864
  H      -5.390902     -1.536826      5.963617
  H      -1.635107      5.911981     -1.418553
  H      -2.970842      5.078065     -0.585169
  H      -3.232612      6.689683     -1.284462
  H      -1.332119      6.062913      1.063753
  H      -1.594763      7.670285      0.370859
  H      -3.663474      8.919149      0.821927
  H      -5.671968      9.206455      2.257278
  H      -6.426864      7.333484      3.737888
  H      -2.673927      5.555567      4.834639
  H      -3.116822      4.946148      2.375408
  H     -11.094261     -2.265516      3.333439
  H     -11.443138     -1.853530      5.025270
  H     -11.556270     -3.546564      4.480570
  H      -9.081097     -3.602219      4.083527
  H      -9.437048     -3.185345      5.766826
  H      -8.418294     -1.773934      2.457239
  H      -7.154594      0.348356      2.201459
  H      -6.685330      1.773025      4.184300
  H      -6.954341      3.221512      8.469502
  H      -8.786297     -1.022526      6.685999
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.808973315662
  N      -3.167048      0.889420      7.042641
  Mo     -4.246507      2.464939      6.061859
  N      -5.029300      3.625629      7.659418
  C      -4.521506      4.594408      8.592500
  C      -3.434651      3.932176      9.459497
  N      -2.479271      3.190560      8.650192
  C      -2.142955      1.848404      9.090490
  C      -2.040993      0.816154      7.959349
  C      -1.460161      3.993778      8.003172
  C      -1.279546      3.743594      6.484203
  N      -2.540929      3.622990      5.792985
  H      -1.103574      0.980068      7.399677
  H      -1.960378     -0.189473      8.408787
  H      -1.183363      1.819014      9.651579
  H      -2.932056      1.524307      9.782707
  H      -0.678436      4.569296      6.065252
  H      -0.713367      2.814847      6.322169
  H      -1.743432      5.049412      8.129358
  H      -0.467683      3.868379      8.486231
  H      -5.325032      4.992362      9.235710
  H      -4.093405      5.442146      8.030505
  H      -3.928180      3.223962     10.138708
  H      -2.948873      4.706252     10.088395
  C      -5.171772     -4.299578      7.471291
  C      -6.165378     -4.089494      6.321443
  C      -5.521330     -3.500628      5.092229
  C      -5.272964     -4.281654      3.957532
  C      -4.683869     -3.726634      2.815656
  C      -4.340811     -2.379552      2.791285
  C      -4.561284     -1.581748      3.926316
  C      -4.267312     -0.119021      3.836906
  O      -4.292452      0.479024      2.758871
  N      -4.024083      0.568062      5.024559
  C      -3.271433      0.052255      6.023621
  C      -5.145511     -2.150225      5.065820
  C      -2.494991      5.993861     -0.769279
  C      -2.071789      6.647892      0.553949
  C      -3.242615      6.872743      1.477786
  C      -3.966597      8.072172      1.448477
  C      -5.098337      8.247165      2.250151
  C      -5.525252      7.223862      3.093083
  C      -4.797294      6.026847      3.160851
  C      -5.305210      4.930715      4.051640
  O      -6.511045      4.685738      4.128354
  N      -4.384609      4.192846      4.769120
  C      -3.119967      4.578843      5.073877
  C      -3.665308      5.861572      2.350750
  C     -10.960219     -2.649969      4.429244
  C      -9.478059     -2.829359      4.786726
  C      -8.692761     -1.551007      4.635671
  C      -8.239172     -1.134944      3.373278
  C      -7.546921      0.065183      3.219411
  C      -7.271171      0.865171      4.328935
  C      -7.704136      0.462454      5.597831
  C      -7.450468      1.279407      6.817464
  O      -8.199984      1.220259      7.802689
  N      -6.337828      2.113853      6.772043
  C      -6.198994      3.041637      7.746276
  C      -8.428858     -0.732136      5.735667
  H      -4.365474     -4.986191      7.174006
  H      -4.710001     -3.346945      7.769324
  H      -5.674703     -4.721954      8.353297
  H      -6.631570     -5.052418      6.060472
  H      -6.974263     -3.420382      6.657549
  H      -5.560755     -5.336082      3.962586
  H      -4.508488     -4.350548      1.937195
  H      -3.915104     -1.916458      1.900372
  H      -2.721731     -0.897406      5.926354
  H      -5.368981     -1.517274      5.926276
  H      -1.627615      5.837184     -1.426915
  H      -2.969407      5.018519     -0.588213
  H      -3.220828      6.625243     -1.302218
  H      -1.327533      6.008284      1.054502
  H      -1.579213      7.610993      0.346685
  H      -3.642296      8.875834      0.782375
  H      -5.651615      9.187421      2.211229
  H      -6.419785      7.333014      3.707584
  H      -2.671352      5.550823      4.828576
  H      -3.120520      4.914409      2.373687
  H     -11.076228     -2.313296      3.388575
  H     -11.428235     -1.895740      5.078487
  H     -11.511918     -3.594362      4.546144
  H      -9.037561     -3.607597      4.142413
  H      -9.397859     -3.187201      5.824478
  H      -8.423940     -1.769031      2.502176
  H      -7.190588      0.369557      2.234740
  H      -6.729182      1.804384      4.212089
  H      -6.969053      3.256597      8.499693
  H      -8.770763     -1.015833      6.733737
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.809698152249
  N      -3.198516      0.895903      7.055722
  Mo     -4.279281      2.487941      6.099769
  N      -5.053637      3.652702      7.696813
  C      -4.530718      4.614716      8.631084
  C      -3.448142      3.935184      9.490235
  N      -2.502233      3.186518      8.675913
  C      -2.183219      1.838919      9.112225
  C      -2.080025      0.809193      7.979874
  C      -1.472744      3.980373      8.033624
  C      -1.301750      3.746719      6.510197
  N      -2.568333      3.639407      5.827558
  H      -1.137271      0.967548      7.426920
  H      -2.011937     -0.198142      8.427192
  H      -1.229720      1.797350      9.682697
  H      -2.983031      1.521321      9.794867
  H      -0.699625      4.573299      6.095098
  H      -0.741825      2.815613      6.335762
  H      -1.737593      5.038790      8.175695
  H      -0.481038      3.831004      8.510801
  H      -5.326093      5.018687      9.280204
  H      -4.095291      5.458819      8.070024
  H      -3.950886      3.227571     10.163555
  H      -2.951820      4.697564     10.125057
  C      -5.100404     -4.313420      7.406935
  C      -6.114905     -4.093335      6.277138
  C      -5.496479     -3.476398      5.048404
  C      -5.270904     -4.230346      3.890867
  C      -4.712347     -3.646734      2.747886
  C      -4.375884     -2.297624      2.746011
  C      -4.571754     -1.527672      3.903907
  C      -4.300160     -0.059205      3.836326
  O      -4.351894      0.558755      2.771316
  N      -4.040033      0.608777      5.030481
  C      -3.292378      0.076822      6.022196
  C      -5.127813     -2.124031      5.043679
  C      -2.475938      5.892829     -0.779355
  C      -2.047889      6.561778      0.534794
  C      -3.218573      6.815485      1.451399
  C      -3.927772      8.023058      1.400673
  C      -5.059834      8.224708      2.195650
  C      -5.502039      7.220276      3.053495
  C      -4.788841      6.016014      3.142702
  C      -5.309922      4.940459      4.050204
  O      -6.517595      4.701196      4.119876
  N      -4.399297      4.209069      4.787289
  C      -3.132596      4.588723      5.087295
  C      -3.656412      5.823660      2.338931
  C     -10.916333     -2.702435      4.471942
  C      -9.421902     -2.844035      4.794865
  C      -8.677874     -1.540073      4.651403
  C      -8.273080     -1.083649      3.386773
  C      -7.613673      0.136122      3.241541
  C      -7.325627      0.917509      4.361337
  C      -7.715424      0.477410      5.632769
  C      -7.464366      1.284413      6.861766
  O      -8.205426      1.201974      7.851330
  N      -6.365603      2.135712      6.817407
  C      -6.225329      3.069420      7.791580
  C      -8.404294     -0.739263      5.762804
  H      -4.293269     -4.987536      7.084667
  H      -4.642658     -3.361814      7.713638
  H      -5.585178     -4.755283      8.289633
  H      -6.579076     -5.053804      6.005484
  H      -6.922781     -3.436658      6.638714
  H      -5.553733     -5.286057      3.879005
  H      -4.555328     -4.249872      1.851604
  H      -3.983211     -1.810102      1.853078
  H      -2.747175     -0.873634      5.915790
  H      -5.339349     -1.510193      5.920513
  H      -1.608824      5.715383     -1.432028
  H      -2.962944      4.926353     -0.584767
  H      -3.192511      6.524853     -1.323895
  H      -1.313105      5.920668      1.047203
  H      -1.542647      7.515259      0.314043
  H      -3.591621      8.812023      0.723012
  H      -5.601354      9.170927      2.140087
  H      -6.396757      7.350892      3.663489
  H      -2.670513      5.547888      4.819969
  H      -3.123838      4.870196      2.379000
  H     -11.064564     -2.350183      3.440610
  H     -11.392334     -1.974651      5.145064
  H     -11.437102     -3.665089      4.582492
  H      -8.973313     -3.596550      4.126013
  H      -9.306905     -3.219738      5.823271
  H      -8.467135     -1.702449      2.506669
  H      -7.294967      0.472915      2.254438
  H      -6.815243      1.875678      4.249696
  H      -6.990527      3.282833      8.548794
  H      -8.713706     -1.053418      6.762376
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.810432689353
  N      -3.219484      0.902667      7.077954
  Mo     -4.310524      2.508236      6.153710
  N      -5.077050      3.675412      7.746540
  C      -4.538756      4.634168      8.675954
  C      -3.458172      3.940915      9.526537
  N      -2.522444      3.184428      8.707342
  C      -2.218048      1.833161      9.142768
  C      -2.108268      0.806841      8.009548
  C      -1.482065      3.967444      8.069233
  C      -1.322869      3.749147      6.541380
  N      -2.596193      3.655280      5.871831
  H      -1.160237      0.962860      7.464565
  H      -2.050253     -0.201657      8.455900
  H      -1.271673      1.782795      9.724572
  H      -3.029065      1.519932      9.813936
  H      -0.720320      4.576636      6.129018
  H      -0.769936      2.815480      6.354545
  H      -1.726367      5.028536      8.227076
  H      -0.491760      3.791595      8.539399
  H      -5.323994      5.045599      9.332485
  H      -4.099172      5.472328      8.110333
  H      -3.967741      3.235809     10.197538
  H      -2.950631      4.694015     10.163173
  C      -5.079484     -4.300756      7.309210
  C      -6.093712     -4.073144      6.180409
  C      -5.477213     -3.430773      4.963384
  C      -5.245670     -4.157471      3.789616
  C      -4.687279     -3.545131      2.661182
  C      -4.357213     -2.194000      2.690549
  C      -4.561892     -1.452061      3.864519
  C      -4.304949      0.020832      3.835459
  O      -4.375326      0.669314      2.790564
  N      -4.038931      0.655583      5.044660
  C      -3.295067      0.107032      6.027626
  C      -5.119231     -2.077074      4.987855
  C      -2.500017      5.768191     -0.801138
  C      -2.051201      6.450415      0.499085
  C      -3.211434      6.738839      1.418831
  C      -3.900537      7.957229      1.352363
  C      -5.024465      8.190897      2.150065
  C      -5.478675      7.208050      3.026753
  C      -4.784980      5.993952      3.131606
  C      -5.316289      4.940881      4.058655
  O      -6.526786      4.714309      4.131566
  N      -4.414540      4.219925      4.816313
  C      -3.144517      4.591889      5.106846
  C      -3.660450      5.769297      2.325055
  C     -10.890150     -2.725036      4.497680
  C      -9.397951     -2.851186      4.837031
  C      -8.664463     -1.540179      4.699405
  C      -8.264718     -1.075283      3.436590
  C      -7.612428      0.149262      3.295879
  C      -7.326354      0.926825      4.418580
  C      -7.716298      0.480055      5.688051
  C      -7.484925      1.296476      6.915644
  O      -8.238903      1.219086      7.895197
  N      -6.388742      2.147487      6.879457
  C      -6.248104      3.090709      7.848676
  C      -8.395938     -0.742269      5.814030
  H      -4.266150     -4.963330      6.978845
  H      -4.630535     -3.349457      7.630125
  H      -5.562162     -4.759203      8.184557
  H      -6.551980     -5.030988      5.891548
  H      -6.906986     -3.427970      6.550264
  H      -5.520562     -5.214746      3.754533
  H      -4.521735     -4.128100      1.753194
  H      -3.963391     -1.685163      1.810037
  H      -2.746604     -0.839357      5.907525
  H      -5.340591     -1.483709      5.876139
  H      -1.640708      5.565318     -1.456658
  H      -3.002357      4.813645     -0.587647
  H      -3.209448      6.403791     -1.350785
  H      -1.324122      5.804928      1.016840
  H      -1.531273      7.391414      0.259768
  H      -3.555299      8.729313      0.660039
  H      -5.550502      9.144980      2.082095
  H      -6.367451      7.364261      3.639364
  H      -2.666275      5.533641      4.809081
  H      -3.144498      4.807426      2.377915
  H     -11.029831     -2.373887      3.464880
  H     -11.381356     -2.002347      5.165314
  H     -11.402157     -3.693102      4.602132
  H      -8.935201     -3.599693      4.173247
  H      -9.287463     -3.226124      5.866468
  H      -8.457365     -1.690809      2.553850
  H      -7.297738      0.493108      2.309880
  H      -6.821477      1.889003      4.309983
  H      -7.012114      3.307807      8.605546
  H      -8.705803     -1.062669      6.811493
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.811019334596
  N      -3.219210      0.910897      7.122029
  Mo     -4.335629      2.520653      6.230838
  N      -5.104360      3.686609      7.818272
  C      -4.554000      4.643458      8.741023
  C      -3.466492      3.947571      9.580044
  N      -2.538223      3.190206      8.753007
  C      -2.232529      1.839779      9.191035
  C      -2.110133      0.817316      8.057493
  C      -1.493816      3.970314      8.116109
  C      -1.343789      3.761285      6.584785
  N      -2.623016      3.671947      5.928404
  H      -1.159876      0.977513      7.517936
  H      -2.052932     -0.190454      8.505831
  H      -1.290955      1.792463      9.781324
  H      -3.049022      1.522486      9.853574
  H      -0.744494      4.591741      6.173425
  H      -0.792400      2.828025      6.390157
  H      -1.727477      5.032182      8.283658
  H      -0.504141      3.778921      8.580675
  H      -5.329057      5.057438      9.408269
  H      -4.119120      5.478206      8.167668
  H      -3.972314      3.243635     10.255031
  H      -2.950975      4.698670     10.212036
  C      -4.956054     -4.332877      7.209193
  C      -6.006759     -4.072873      6.121817
  C      -5.429369     -3.392952      4.905225
  C      -5.227122     -4.080355      3.702726
  C      -4.700429     -3.428666      2.581069
  C      -4.375596     -2.076787      2.645244
  C      -4.556422     -1.373141      3.845688
  C      -4.306479      0.102201      3.861811
  O      -4.406247      0.787370      2.843032
  N      -4.025633      0.694924      5.086540
  C      -3.275335      0.136338      6.056095
  C      -5.080835     -2.038370      4.961645
  C      -2.547019      5.560003     -0.811811
  C      -2.076389      6.275410      0.462510
  C      -3.224570      6.611336      1.381357
  C      -3.894972      7.837759      1.281047
  C      -5.008855      8.114486      2.078924
  C      -5.472130      7.167083      2.989584
  C      -4.796813      5.946218      3.127347
  C      -5.334760      4.928557      4.088926
  O      -6.547288      4.711081      4.166809
  N      -4.437798      4.222457      4.864492
  C      -3.162875      4.588705      5.138817
  C      -3.681659      5.678439      2.321140
  C     -10.875172     -2.699261      4.457145
  C      -9.379108     -2.806170      4.783667
  C      -8.670945     -1.477579      4.683645
  C      -8.293897     -0.963545      3.432905
  C      -7.657397      0.272964      3.326755
  C      -7.365519      1.013980      4.472176
  C      -7.738583      0.519649      5.729105
  C      -7.509373      1.308182      6.975175
  O      -8.261493      1.208450      7.953864
  N      -6.411348      2.152335      6.956299
  C      -6.268456      3.091297      7.928523
  C      -8.401061     -0.714504      5.821653
  H      -4.154342     -4.985203      6.833102
  H      -4.496333     -3.390314      7.540672
  H      -5.409156     -4.815816      8.087055
  H      -6.478927     -5.019787      5.819643
  H      -6.805788     -3.437912      6.536985
  H      -5.496649     -5.137805      3.641064
  H      -4.553460     -3.981856      1.651571
  H      -4.000581     -1.540419      1.773039
  H      -2.711175     -0.798516      5.917934
  H      -5.285417     -1.475778      5.873868
  H      -1.696665      5.322410     -1.467272
  H      -3.063036      4.621186     -0.563951
  H      -3.250737      6.189554     -1.375558
  H      -1.355571      5.634834      0.994800
  H      -1.543737      7.200033      0.189772
  H      -3.543052      8.582072      0.562201
  H      -5.520507      9.074133      1.984635
  H      -6.353852      7.357198      3.602798
  H      -2.672081      5.512196      4.805346
  H      -3.180846      4.710434      2.401680
  H     -11.026820     -2.315667      3.437720
  H     -11.377264     -2.009810      5.151301
  H     -11.367176     -3.680370      4.530532
  H      -8.905738     -3.523240      4.092992
  H      -9.251169     -3.213523      5.798611
  H      -8.491630     -1.550101      2.531789
  H      -7.359199      0.654749      2.349596
  H      -6.869647      1.983461      4.390794
  H      -7.032702      3.307492      8.686704
  H      -8.696011     -1.074865      6.809979
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.811563183797
  N      -3.258471      0.927862      7.142687
  Mo     -4.377186      2.557755      6.291769
  N      -5.137051      3.720232      7.880804
  C      -4.570663      4.665969      8.802962
  C      -3.486090      3.951902      9.630563
  N      -2.573273      3.186453      8.793144
  C      -2.283555      1.830031      9.227605
  C      -2.157320      0.816232      8.086899
  C      -1.513757      3.954868      8.163940
  C      -1.370890      3.759067      6.629299
  N      -2.654401      3.692135      5.981002
  H      -1.200587      0.972281      7.558483
  H      -2.113947     -0.194907      8.529381
  H      -1.349775      1.771345      9.829114
  H      -3.110951      1.514336      9.877338
  H      -0.763067      4.586640      6.224446
  H      -0.831406      2.821194      6.424719
  H      -1.725497      5.019140      8.343837
  H      -0.528454      3.736454      8.625097
  H      -5.334068      5.086482      9.479909
  H      -4.131062      5.496901      8.227759
  H      -3.996154      3.251696     10.306058
  H      -2.956348      4.693267     10.262054
  C      -4.931111     -4.311684      7.053338
  C      -5.981036     -4.037648      5.969150
  C      -5.407338     -3.317498      4.773874
  C      -5.182035     -3.967632      3.554943
  C      -4.654767     -3.275506      2.457987
  C      -4.351809     -1.920861      2.563273
  C      -4.556339     -1.254280      3.780896
  C      -4.324106      0.222760      3.850395
  O      -4.409780      0.939412      2.851531
  N      -4.042152      0.771377      5.093918
  C      -3.300014      0.184398      6.052397
  C      -5.081919     -1.959567      4.870878
  C      -2.583656      5.348117     -0.814963
  C      -2.083946      6.093263      0.430893
  C      -3.215458      6.491107      1.345685
  C      -3.853710      7.730996      1.208522
  C      -4.953462      8.064072      2.004364
  C      -5.435033      7.160429      2.949569
  C      -4.791369      5.927285      3.123371
  C      -5.347112      4.952751      4.119051
  O      -6.563249      4.757692      4.202397
  N      -4.460992      4.252134      4.909759
  C      -3.177402      4.598314      5.172022
  C      -3.689899      5.602984      2.319469
  C     -10.821056     -2.739833      4.513748
  C      -9.327180     -2.816725      4.855710
  C      -8.642537     -1.475689      4.758298
  C      -8.272987     -0.954561      3.507950
  C      -7.661272      0.294145      3.402558
  C      -7.385905      1.040639      4.548424
  C      -7.749310      0.537865      5.804466
  C      -7.532623      1.333660      7.048011
  O      -8.281737      1.224708      8.028427
  N      -6.438077      2.180909      7.028014
  C      -6.297196      3.120648      7.996437
  C      -8.388910     -0.707836      5.896636
  H      -4.118391     -4.942079      6.663617
  H      -4.486117     -3.371211      7.409931
  H      -5.379796     -4.823405      7.916936
  H      -6.439738     -4.982769      5.640707
  H      -6.790720     -3.424167      6.396144
  H      -5.434158     -5.026923      3.459922
  H      -4.489873     -3.799651      1.514794
  H      -3.970533     -1.356706      1.711430
  H      -2.731103     -0.744355      5.891037
  H      -5.305066     -1.427357      5.797160
  H      -1.745327      5.065296     -1.467945
  H      -3.122839      4.432683     -0.531394
  H      -3.274656      5.977151     -1.394812
  H      -1.376721      5.451614      0.979841
  H      -1.528887      6.993484      0.123420
  H      -3.487859      8.441145      0.462557
  H      -5.440224      9.033394      1.881449
  H      -6.307154      7.394742      3.561287
  H      -2.666317      5.500538      4.810538
  H      -3.215042      4.624610      2.428988
  H     -10.968720     -2.361452      3.491744
  H     -11.343731     -2.058470      5.200645
  H     -11.295092     -3.729839      4.584022
  H      -8.832289     -3.526588      4.172450
  H      -9.200804     -3.218536      5.873050
  H      -8.459880     -1.544050      2.606489
  H      -7.369965      0.682105      2.425797
  H      -6.908383      2.018721      4.467619
  H      -7.058522      3.331245      8.760456
  H      -8.678625     -1.075067      6.884020
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.812010223970
  N      -3.249889      0.941032      7.158157
  Mo     -4.386932      2.578178      6.348967
  N      -5.153102      3.727124      7.946210
  C      -4.582234      4.663422      8.874932
  C      -3.491337      3.940716      9.687181
  N      -2.585819      3.182836      8.833905
  C      -2.293366      1.822465      9.258798
  C      -2.155651      0.819413      8.109233
  C      -1.524567      3.957741      8.212359
  C      -1.384031      3.779576      6.675038
  N      -2.669205      3.715453      6.031560
  H      -1.194817      0.981096      7.590383
  H      -2.114748     -0.195694      8.542676
  H      -1.364796      1.762149      9.867562
  H      -3.124940      1.497799      9.898693
  H      -0.779687      4.613590      6.278292
  H      -0.841474      2.845971      6.459697
  H      -1.733646      5.020194      8.404959
  H      -0.539677      3.731411      8.670058
  H      -5.340174      5.077449      9.562089
  H      -4.146346      5.500117      8.304958
  H      -3.995576      3.234191     10.360389
  H      -2.956562      4.676058     10.321554
  C      -4.886555     -4.289371      6.961960
  C      -5.943121     -3.990705      5.891141
  C      -5.375525     -3.247771      4.707165
  C      -5.150613     -3.876209      3.477086
  C      -4.628393     -3.163565      2.391083
  C      -4.328600     -1.810610      2.518317
  C      -4.530193     -1.165176      3.748155
  C      -4.296737      0.309960      3.844719
  O      -4.401692      1.046702      2.861736
  N      -4.014236      0.835013      5.097902
  C      -3.273441      0.228139      6.044416
  C      -5.052803     -1.890138      4.826887
  C      -2.638969      5.155854     -0.813595
  C      -2.122262      5.936926      0.403064
  C      -3.242182      6.374320      1.313868
  C      -3.870473      7.615224      1.143329
  C      -4.960289      7.982839      1.937681
  C      -5.441857      7.113357      2.914404
  C      -4.807853      5.880236      3.120961
  C      -5.365162      4.936672      4.145622
  O      -6.582142      4.756181      4.245170
  N      -4.478905      4.258212      4.953966
  C      -3.192360      4.605780      5.204844
  C      -3.716227      5.521153      2.318568
  C     -10.824305     -2.689116      4.476448
  C      -9.336615     -2.783742      4.839323
  C      -8.638701     -1.448005      4.768219
  C      -8.251379     -0.913847      3.528510
  C      -7.632485      0.332534      3.445357
  C      -7.367917      1.063862      4.603779
  C      -7.746556      0.547337      5.849860
  C      -7.535317      1.326559      7.105206
  O      -8.289517      1.207028      8.080932
  N      -6.445312      2.182049      7.092706
  C      -6.306145      3.112544      8.068648
  C      -8.392375     -0.696510      5.919447
  H      -4.077218     -4.912296      6.553630
  H      -4.437394     -3.357132      7.334522
  H      -5.329692     -4.818294      7.818042
  H      -6.405872     -4.928559      5.547269
  H      -6.748808     -3.383972      6.335071
  H      -5.400705     -4.934142      3.363287
  H      -4.465688     -3.670665      1.438192
  H      -3.949314     -1.232249      1.674978
  H      -2.692415     -0.688615      5.859931
  H      -5.276794     -1.374837      5.762448
  H      -1.808796      4.844684     -1.464206
  H      -3.183093      4.254649     -0.495823
  H      -3.329817      5.771548     -1.407835
  H      -1.416222      5.307019      0.966977
  H      -1.562007      6.821658      0.061783
  H      -3.504871      8.298508      0.372504
  H      -5.439474      8.952329      1.788775
  H      -6.307466      7.374418      3.524708
  H      -2.678676      5.496635      4.819157
  H      -3.250756      4.541269      2.452910
  H     -10.953482     -2.297063      3.457015
  H     -11.350849     -2.011214      5.163813
  H     -11.308416     -3.675396      4.527464
  H      -8.837307     -3.489595      4.155090
  H      -9.229578     -3.198674      5.853557
  H      -8.431314     -1.491176      2.617809
  H      -7.328955      0.731391      2.476664
  H      -6.887485      2.041756      4.539927
  H      -7.062799      3.307986      8.841235
  H      -8.695932     -1.074194      6.898732
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.812432657364
  N      -3.259141      0.961845      7.185703
  Mo     -4.409983      2.612451      6.424927
  N      -5.173113      3.746227      8.036834
  C      -4.589299      4.664281      8.974785
  C      -3.486681      3.928347      9.759731
  N      -2.600519      3.177640      8.877871
  C      -2.302104      1.814218      9.293301
  C      -2.164576      0.823077      8.133486
  C      -1.535760      3.957014      8.263127
  C      -1.401194      3.794284      6.723551
  N      -2.690738      3.739920      6.090618
  H      -1.202690      0.985369      7.617161
  H      -2.128025     -0.196890      8.556155
  H      -1.375310      1.752913      9.903508
  H      -3.133814      1.481121      9.928600
  H      -0.795768      4.630746      6.333270
  H      -0.861466      2.862095      6.495676
  H      -1.740109      5.017957      8.467568
  H      -0.551579      3.721260      8.716698
  H      -5.336065      5.069610      9.679345
  H      -4.158769      5.509692      8.413089
  H      -3.978477      3.215677     10.435431
  H      -2.939119      4.656021     10.391786
  C      -4.803118     -4.292871      6.819232
  C      -5.881183     -3.960448      5.780027
  C      -5.338096     -3.169735      4.616426
  C      -5.104407     -3.759639      3.369028
  C      -4.597616     -3.007860      2.302660
  C      -4.319191     -1.655122      2.467164
  C      -4.528143     -1.047076      3.715017
  C      -4.305423      0.425765      3.853461
  O      -4.427704      1.190965      2.893643
  N      -4.023366      0.915143      5.120936
  C      -3.270937      0.286730      6.045280
  C      -5.038470     -1.809833      4.773566
  C      -2.710597      4.849489     -0.768866
  C      -2.170834      5.694028      0.394322
  C      -3.274659      6.200727      1.288125
  C      -3.884935      7.440542      1.054689
  C      -4.960104      7.869512      1.838166
  C      -5.446040      7.063086      2.865270
  C      -4.830714      5.832441      3.132798
  C      -5.395275      4.946628      4.204672
  O      -6.613405      4.792403      4.325007
  N      -4.509853      4.284684      5.026260
  C      -3.214501      4.617684      5.252773
  C      -3.752484      5.412083      2.342362
  C     -10.773334     -2.663952      4.446589
  C      -9.283483     -2.733318      4.805304
  C      -8.616149     -1.381124      4.763605
  C      -8.243836     -0.810247      3.535459
  C      -7.654672      0.451522      3.479543
  C      -7.403371      1.161092      4.654664
  C      -7.767792      0.608428      5.889664
  C      -7.561503      1.361533      7.162181
  O      -8.322847      1.228777      8.130235
  N      -6.467916      2.215088      7.167129
  C      -6.328153      3.131053      8.153785
  C      -8.385702     -0.650185      5.931561
  H      -3.995457     -4.890245      6.371301
  H      -4.354661     -3.372350      7.221779
  H      -5.225456     -4.860911      7.660592
  H      -6.339502     -4.890544      5.409625
  H      -6.684622     -3.378973      6.260162
  H      -5.335821     -4.818058      3.224892
  H      -4.430124     -3.484548      1.334965
  H      -3.947393     -1.048758      1.640447
  H      -2.672188     -0.610837      5.827664
  H      -5.269432     -1.325942      5.724227
  H      -1.891634      4.487117     -1.407119
  H      -3.264511      3.977204     -0.392753
  H      -3.398131      5.438844     -1.392960
  H      -1.468868      5.087711      0.988403
  H      -1.601167      6.548405     -0.004074
  H      -3.516488      8.074218      0.243869
  H      -5.424670      8.837473      1.640840
  H      -6.302323      7.371868      3.466611
  H      -2.694169      5.492074      4.838257
  H      -3.302725      4.432693      2.525698
  H     -10.913777     -2.251961      3.436486
  H     -11.313271     -2.013742      5.150103
  H     -11.235496     -3.661540      4.475698
  H      -8.768609     -3.412552      4.105898
  H      -9.168060     -3.166946      5.810818
  H      -8.411068     -1.371772      2.612559
  H      -7.363520      0.879511      2.519453
  H      -6.947539      2.152009      4.612550
  H      -7.083797      3.316917      8.929868
  H      -8.678395     -1.057447      6.902347
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.812735912930
  N      -3.249603      0.981420      7.190960
  Mo     -4.418898      2.641158      6.484185
  N      -5.188344      3.748314      8.117705
  C      -4.600809      4.645594      9.073010
  C      -3.482767      3.898487      9.825586
  N      -2.608877      3.167939      8.912177
  C      -2.294732      1.800782      9.307590
  C      -2.154207      0.826639      8.133847
  C      -1.549439      3.964802      8.307985
  C      -1.413567      3.822463      6.767245
  N      -2.704362      3.768175      6.139566
  H      -1.191727      0.995254      7.620089
  H      -2.117743     -0.199291      8.541968
  H      -1.366577      1.740812      9.915361
  H      -3.121881      1.451070      9.939799
  H      -0.813606      4.667944      6.388082
  H      -0.867343      2.897133      6.525492
  H      -1.764454      5.021100      8.524842
  H      -0.563554      3.733549      8.760100
  H      -5.341460      5.029618      9.795610
  H      -4.180336      5.508087      8.529827
  H      -3.958563      3.170873     10.496774
  H      -2.927875      4.616706     10.461633
  C      -4.733800     -4.269591      6.734072
  C      -5.823545     -3.909033      5.716234
  C      -5.290737     -3.093661      4.565549
  C      -5.051567     -3.664065      3.310006
  C      -4.553613     -2.892439      2.253408
  C      -4.288904     -1.539604      2.436722
  C      -4.503150     -0.951142      3.693446
  C      -4.296830      0.521157      3.851776
  O      -4.411967      1.297853      2.899835
  N      -4.014819      0.991493      5.126278
  C      -3.252669      0.343995      6.030118
  C      -5.004241     -1.733456      4.741973
  C      -2.773039      4.597804     -0.725666
  C      -2.220429      5.500228      0.386970
  C      -3.314140      6.053755      1.265275
  C      -3.919240      7.285809      0.982068
  C      -4.985358      7.755906      1.754598
  C      -5.467471      6.998864      2.819932
  C      -4.856844      5.777887      3.137215
  C      -5.420570      4.941886      4.248400
  O      -6.638524      4.801712      4.383321
  N      -4.534239      4.303642      5.088633
  C      -3.235762      4.636256      5.296751
  C      -3.787712      5.315426      2.357240
  C     -10.778556     -2.591072      4.397628
  C      -9.286733     -2.674277      4.746174
  C      -8.616995     -1.322767      4.737839
  C      -8.246153     -0.721371      3.523911
  C      -7.656870      0.541366      3.498653
  C      -7.404241      1.221178      4.690994
  C      -7.765793      0.637706      5.912827
  C      -7.559348      1.357329      7.204546
  O      -8.311190      1.191507      8.174087
  N      -6.474057      2.222991      7.224581
  C      -6.337096      3.118504      8.230030
  C      -8.383392     -0.621993      5.923662
  H      -3.932792     -4.856971      6.261523
  H      -4.277635     -3.360801      7.154702
  H      -5.147118     -4.858354      7.565678
  H      -6.286480     -4.830020      5.329536
  H      -6.620406     -3.338891      6.220183
  H      -5.271926     -4.722672      3.151035
  H      -4.383588     -3.353258      1.278446
  H      -3.927222     -0.917090      1.617613
  H      -2.634380     -0.531408      5.780920
  H      -5.241659     -1.265743      5.699175
  H      -1.961030      4.201216     -1.352436
  H      -3.324195      3.747286     -0.299059
  H      -3.465906      5.155263     -1.372779
  H      -1.513838      4.923100      1.004312
  H      -1.652851      6.331680     -0.060040
  H      -3.553959      7.880493      0.140848
  H      -5.445480      8.717199      1.518172
  H      -6.316875      7.339595      3.413705
  H      -2.719537      5.503940      4.863475
  H      -3.344872      4.340765      2.578522
  H     -10.924649     -2.152135      3.399727
  H     -11.312147     -1.958269      5.121558
  H     -11.243545     -3.587843      4.402957
  H      -8.776972     -3.335471      4.026241
  H      -9.169140     -3.134989      5.739461
  H      -8.413879     -1.260407      2.587734
  H      -7.367986      0.993616      2.549131
  H      -6.953497      2.215389      4.672959
  H      -7.088128      3.280833      9.015653
  H      -8.674982     -1.052680      6.884694
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.812988611568
  N      -3.271509      1.002060      7.209252
  Mo     -4.441159      2.676606      6.539438
  N      -5.209526      3.769179      8.186044
  C      -4.614668      4.647888      9.153074
  C      -3.486459      3.887942      9.878046
  N      -2.630208      3.164795      8.938659
  C      -2.308227      1.796059      9.326299
  C      -2.172996      0.830513      8.145374
  C      -1.566509      3.965983      8.344310
  C      -1.425079      3.828783      6.804381
  N      -2.717311      3.783493      6.181394
  H      -1.210013      0.994932      7.630917
  H      -2.143399     -0.198747      8.545331
  H      -1.378866      1.737546      9.931769
  H      -3.132718      1.439709      9.958261
  H      -0.820202      4.672933      6.430076
  H      -0.882546      2.902143      6.557709
  H      -1.785876      5.020933      8.563090
  H      -0.583378      3.735464      8.802491
  H      -5.348382      5.016040      9.890733
  H      -4.199727      5.523079      8.625878
  H      -3.951985      3.153588     10.548971
  H      -2.918995      4.596981     10.512545
  C      -4.677328     -4.280791      6.598972
  C      -5.785250     -3.871624      5.618820
  C      -5.266801     -3.019539      4.489024
  C      -5.021351     -3.559283      3.220719
  C      -4.531118     -2.759326      2.181745
  C      -4.280661     -1.408114      2.396279
  C      -4.501965     -0.850716      3.665707
  C      -4.307036      0.618929      3.857101
  O      -4.430357      1.417926      2.924791
  N      -4.043106      1.060249      5.146536
  C      -3.267093      0.399075      6.031071
  C      -4.994989     -1.661162      4.696562
  C      -2.859120      4.361804     -0.684721
  C      -2.267050      5.298956      0.377581
  C      -3.332377      5.913611      1.250292
  C      -3.905914      7.152685      0.933905
  C      -4.948366      7.678523      1.702973
  C      -5.438457      6.970934      2.797934
  C      -4.857966      5.744750      3.148719
  C      -5.431171      4.962614      4.292942
  O      -6.650503      4.862049      4.447230
  N      -4.551622      4.336345      5.151175
  C      -3.245065      4.647506      5.334525
  C      -3.812066      5.225653      2.372151
  C     -10.723947     -2.594111      4.397531
  C      -9.232385     -2.651486      4.754016
  C      -8.587020     -1.288318      4.749590
  C      -8.219321     -0.679542      3.538609
  C      -7.650237      0.592882      3.518237
  C      -7.414607      1.274593      4.712840
  C      -7.775302      0.684659      5.931830
  C      -7.591996      1.407711      7.225608
  O      -8.362026      1.247221      8.180520
  N      -6.499560      2.263259      7.266215
  C      -6.366831      3.151976      8.279271
  C      -8.373268     -0.584412      5.937515
  H      -3.892481     -4.856519      6.086539
  H      -4.202869     -3.394401      7.045971
  H      -5.079022     -4.898917      7.414878
  H      -6.260539     -4.775487      5.207759
  H      -6.567045     -3.317488      6.162118
  H      -5.229609     -4.616500      3.038250
  H      -4.356229     -3.195891      1.196569
  H      -3.926750     -0.762459      1.592120
  H      -2.627572     -0.452269      5.754342
  H      -5.237522     -1.217839      5.664155
  H      -2.067322      3.919919     -1.307000
  H      -3.420928      3.543556     -0.211255
  H      -3.551002      4.905982     -1.344031
  H      -1.562280      4.732524      1.006974
  H      -1.689261      6.097408     -0.114143
  H      -3.534838      7.708447      0.068987
  H      -5.383514      8.644509      1.439947
  H      -6.269489      7.356101      3.390395
  H      -2.722211      5.500736      4.880775
  H      -3.397183      4.245159      2.619386
  H     -10.873878     -2.158059      3.398986
  H     -11.271583     -1.970802      5.119176
  H     -11.171363     -3.598945      4.400966
  H      -8.707444     -3.304276      4.037455
  H      -9.114503     -3.109058      5.748662
  H      -8.371857     -1.220911      2.601176
  H      -7.364065      1.051398      2.570897
  H      -6.981615      2.276753      4.699812
  H      -7.124656      3.315485      9.058038
  H      -8.665389     -1.019763      6.896404
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813270237902
  N      -3.285704      1.028609      7.214113
  Mo     -4.462174      2.717286      6.595023
  N      -5.231363      3.783564      8.260773
  C      -4.632042      4.643892      9.240874
  C      -3.491542      3.871168      9.932859
  N      -2.648442      3.164713      8.966594
  C      -2.316270      1.791792      9.336224
  C      -2.183688      0.840679      8.143356
  C      -1.586195      3.978430      8.383547
  C      -1.440077      3.854181      6.843579
  N      -2.734110      3.814710      6.224978
  H      -1.221058      1.006840      7.628797
  H      -2.158573     -0.193494      8.530881
  H      -1.384231      1.732623      9.937291
  H      -3.136482      1.423792      9.967115
  H      -0.835479      4.701611      6.476614
  H      -0.897222      2.929552      6.588732
  H      -1.816099      5.029823      8.608611
  H      -0.604081      3.752220      8.845967
  H      -5.359581      4.986558      9.996553
  H      -4.228519      5.536081      8.733877
  H      -3.947292      3.123876     10.596162
  H      -2.913065      4.566785     10.571468
  C      -4.623265     -4.263465      6.455049
  C      -5.739487     -3.818847      5.498819
  C      -5.226691     -2.933075      4.392909
  C      -4.962823     -3.440880      3.114719
  C      -4.476008     -2.610821      2.097884
  C      -4.247200     -1.260579      2.345936
  C      -4.487371     -0.736100      3.625479
  C      -4.313923      0.731864      3.853624
  O      -4.441491      1.553151      2.941708
  N      -4.064120      1.141591      5.156889
  C      -3.273940      0.465999      6.018005
  C      -4.978675     -1.576679      4.633020
  C      -2.942778      4.078577     -0.604561
  C      -2.312850      5.064026      0.389792
  C      -3.350563      5.748196      1.244286
  C      -3.893070      6.987253      0.877604
  C      -4.915211      7.574762      1.629458
  C      -5.416553      6.928795      2.757182
  C      -4.865417      5.704077      3.157414
  C      -5.447259      4.989817      4.339057
  O      -6.667770      4.909013      4.497430
  N      -4.573875      4.379027      5.217265
  C      -3.261225      4.675859      5.374608
  C      -3.838560      5.123727      2.399232
  C     -10.695760     -2.577163      4.402572
  C      -9.201645     -2.620848      4.752121
  C      -8.572695     -1.249937      4.761482
  C      -8.218004     -0.621379      3.557103
  C      -7.662861      0.657889      3.550728
  C      -7.428605      1.326432      4.752639
  C      -7.779413      0.717544      5.965049
  C      -7.607432      1.430397      7.266184
  O      -8.379670      1.254789      8.216371
  N      -6.520817      2.289725      7.318963
  C      -6.388427      3.166194      8.345308
  C      -8.362170     -0.558613      5.957430
  H      -3.847733     -4.828183      5.916801
  H      -4.138639     -3.394634      6.925128
  H      -5.021106     -4.904698      7.254952
  H      -6.221620     -4.707352      5.063123
  H      -6.513396     -3.281102      6.068823
  H      -5.153328     -4.497029      2.908047
  H      -4.284365     -3.022745      1.105312
  H      -3.895856     -0.590805      1.560581
  H      -2.612580     -0.358034      5.711521
  H      -5.236098     -1.158907      5.607871
  H      -2.171317      3.586668     -1.214712
  H      -3.509493      3.300099     -0.073175
  H      -3.637772      4.596803     -1.281260
  H      -1.606684      4.520940      1.038025
  H      -1.729622      5.821341     -0.157319
  H      -3.514291      7.493620     -0.013862
  H      -5.326428      8.539455      1.326202
  H      -6.232018      7.361674      3.338044
  H      -2.736384      5.517479      4.902193
  H      -3.451249      4.142808      2.685887
  H     -10.855979     -2.131615      3.409929
  H     -11.247322     -1.968983      5.134065
  H     -11.130646     -3.587532      4.396726
  H      -8.673139     -3.259061      4.025184
  H      -9.074106     -3.088983      5.740471
  H      -8.369854     -1.151888      2.613369
  H      -7.386166      1.132045      2.608242
  H      -7.005474      2.332810      4.751989
  H      -7.146746      3.320531      9.125390
  H      -8.646667     -1.008546      6.911870
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813492290747
  N      -3.311539      1.058305      7.222122
  Mo     -4.485342      2.762962      6.645387
  N      -5.257151      3.803606      8.326954
  C      -4.655564      4.647697      9.319221
  C      -3.506193      3.863103      9.983503
  N      -2.672311      3.171476      8.996891
  C      -2.334359      1.793890      9.348777
  C      -2.206417      0.855411      8.145457
  C      -1.610419      3.995523      8.424961
  C      -1.453423      3.877321      6.886213
  N      -2.747239      3.846575      6.266410
  H      -1.244255      1.020832      7.630366
  H      -2.188604     -0.182562      8.523075
  H      -1.398806      1.732271      9.943862
  H      -3.150219      1.416991      9.979962
  H      -0.845331      4.725015      6.526129
  H      -0.912304      2.952107      6.629552
  H      -1.853033      5.044141      8.649683
  H      -0.631181      3.776513      8.896848
  H      -5.378833      4.964197     10.090264
  H      -4.263296      5.555442      8.831857
  H      -3.956870      3.104480     10.637338
  H      -2.917389      4.544649     10.627182
  C      -4.537233     -4.253006      6.299436
  C      -5.670049     -3.779280      5.376426
  C      -5.175069     -2.856280      4.292913
  C      -4.897869     -3.325385      3.002363
  C      -4.427619     -2.458973      2.008512
  C      -4.227779     -1.110293      2.293280
  C      -4.481230     -0.625304      3.584948
  C      -4.336460      0.839895      3.854264
  O      -4.463460      1.683594      2.963218
  N      -4.099422      1.215896      5.170286
  C      -3.296476      0.529204      6.011255
  C      -4.958396     -1.502323      4.568425
  C      -3.070914      3.773095     -0.500663
  C      -2.376830      4.800078      0.405094
  C      -3.365451      5.572264      1.242652
  C      -3.858102      6.816092      0.825908
  C      -4.843697      7.481917      1.561588
  C      -5.358986      6.909105      2.722679
  C      -4.855117      5.679902      3.171004
  C      -5.451717      5.037891      4.384439
  O      -6.673362      5.000728      4.553062
  N      -4.589600      4.434548      5.282038
  C      -3.269501      4.712412      5.416756
  C      -3.863146      5.022827      2.430840
  C     -10.665138     -2.561205      4.407780
  C      -9.166197     -2.588405      4.738730
  C      -8.557060     -1.208552      4.765787
  C      -8.221542     -0.554802      3.569658
  C      -7.682936      0.731846      3.580595
  C      -7.447937      1.383562      4.791183
  C      -7.782245      0.749829      5.995457
  C      -7.615857      1.447310      7.305916
  O      -8.383868      1.247770      8.255619
  N      -6.542698      2.318945      7.366130
  C      -6.411790      3.183653      8.404715
  C      -8.346420     -0.534407      5.971578
  H      -3.773225     -4.803626      5.730973
  H      -4.042861     -3.399037      6.786189
  H      -4.923120     -4.916781      7.086791
  H      -6.161025     -4.652486      4.920016
  H      -6.433041     -3.260679      5.977644
  H      -5.065669     -4.379969      2.769241
  H      -4.224021     -2.840932      1.006460
  H      -3.888659     -0.412106      1.527299
  H      -2.614984     -0.268844      5.680445
  H      -5.225843     -1.114877      5.552871
  H      -2.336072      3.216875     -1.100785
  H      -3.643139      3.051050      0.100037
  H      -3.771976      4.269008     -1.187765
  H      -1.667460      4.276838      1.066092
  H      -1.787819      5.499968     -0.208249
  H      -3.470229      7.263615     -0.092726
  H      -5.217116      8.448670      1.218531
  H      -6.148638      7.401077      3.292042
  H      -2.739708      5.543632      4.932470
  H      -3.521741      4.036429      2.754490
  H     -10.843758     -2.100368      3.425393
  H     -11.217080     -1.974942      5.156701
  H     -11.084129     -3.578119      4.388998
  H      -8.638829     -3.205474      3.992949
  H      -9.017785     -3.073535      5.715777
  H      -8.375929     -1.070249      2.618041
  H      -7.419980      1.225465      2.644091
  H      -7.034778      2.393799      4.805067
  H      -7.170230      3.327516      9.186803
  H      -8.616893     -1.004229      6.920393
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813569425302
  N      -3.308652      1.058316      7.192641
  Mo     -4.478842      2.760002      6.608289
  N      -5.251452      3.792815      8.291272
  C      -4.658910      4.644830      9.283355
  C      -3.508093      3.865604      9.952223
  N      -2.663423      3.180296      8.971917
  C      -2.319255      1.802424      9.315156
  C      -2.196872      0.864189      8.110439
  C      -1.612970      4.014469      8.395835
  C      -1.450101      3.889188      6.858914
  N      -2.742386      3.851227      6.233315
  H      -1.239667      1.034136      7.588415
  H      -2.173204     -0.173373      8.488719
  H      -1.375881      1.742782      9.898189
  H      -3.125943      1.422045      9.955800
  H      -0.846225      4.738713      6.496557
  H      -0.904002      2.965503      6.609161
  H      -1.873048      5.060951      8.611135
  H      -0.631953      3.814161      8.872767
  H      -5.388247      4.951002     10.052892
  H      -4.275221      5.556478      8.797263
  H      -3.961823      3.102965     10.599311
  H      -2.923405      4.545768     10.601287
  C      -4.586492     -4.260622      6.340362
  C      -5.692942     -3.809253      5.375563
  C      -5.170997     -2.901346      4.291130
  C      -4.858237     -3.383698      3.013631
  C      -4.370958     -2.525597      2.021135
  C      -4.188761     -1.171515      2.294208
  C      -4.475641     -0.673561      3.573531
  C      -4.348893      0.796724      3.829190
  O      -4.476311      1.627386      2.926365
  N      -4.116182      1.191384      5.140686
  C      -3.306120      0.515894      5.986173
  C      -4.970368     -1.542992      4.555688
  C      -2.979322      3.846176     -0.460269
  C      -2.315535      4.901632      0.436052
  C      -3.328584      5.652663      1.263469
  C      -3.835673      6.890458      0.846786
  C      -4.843187      7.535407      1.571681
  C      -5.366355      6.946229      2.721486
  C      -4.848983      5.720792      3.167752
  C      -5.451182      5.055532      4.365461
  O      -6.673717      5.010505      4.527057
  N      -4.590008      4.446652      5.262761
  C      -3.269509      4.732664      5.398683
  C      -3.834648      5.086691      2.440183
  C     -10.728526     -2.573729      4.485397
  C      -9.220622     -2.613983      4.770761
  C      -8.599163     -1.239222      4.784970
  C      -8.286675     -0.586355      3.582205
  C      -7.739660      0.696790      3.582248
  C      -7.474441      1.346974      4.787247
  C      -7.786022      0.714052      5.997897
  C      -7.591633      1.409717      7.305184
  O      -8.331542      1.192692      8.275193
  N      -6.535301      2.300351      7.339594
  C      -6.398122      3.162908      8.380113
  C      -8.356620     -0.567575      5.986021
  H      -3.806446     -4.823350      5.806756
  H      -4.108367     -3.394018      6.820769
  H      -4.995080     -4.906104      7.131490
  H      -6.172864     -4.689656      4.920947
  H      -6.472483     -3.278557      5.944322
  H      -5.014063     -4.442342      2.790238
  H      -4.138892     -2.918597      1.029634
  H      -3.833517     -0.480103      1.528722
  H      -2.625039     -0.284857      5.660144
  H      -5.262043     -1.143866      5.528335
  H      -2.228092      3.306101     -1.054993
  H      -3.530721      3.113852      0.147285
  H      -3.694028      4.315613     -1.151952
  H      -1.592302      4.405674      1.102985
  H      -1.746169      5.612583     -0.183036
  H      -3.441390      7.350505     -0.063006
  H      -5.227466      8.498199      1.229426
  H      -6.173477      7.419259      3.282553
  H      -2.746006      5.576194      4.930536
  H      -3.485631      4.102077      2.761279
  H     -10.931347     -2.107940      3.510096
  H     -11.253802     -1.985775      5.252015
  H     -11.155411     -3.587437      4.475998
  H      -8.722901     -3.231780      4.005379
  H      -9.043562     -3.106149      5.739538
  H      -8.467417     -1.098178      2.633313
  H      -7.493293      1.188951      2.640401
  H      -7.050693      2.352725      4.792348
  H      -7.149982      3.299729      9.169773
  H      -8.608006     -1.036283      6.940427
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813725646388
  N      -3.317305      1.068254      7.199404
  Mo     -4.488295      2.774356      6.634307
  N      -5.253776      3.803147      8.318606
  C      -4.654216      4.649899      9.311246
  C      -3.503553      3.864098      9.972410
  N      -2.665896      3.182340      8.983983
  C      -2.321727      1.803173      9.321702
  C      -2.203295      0.869091      8.113235
  C      -1.615163      4.017183      8.408539
  C      -1.458375      3.896047      6.870648
  N      -2.752838      3.862215      6.250011
  H      -1.247468      1.039826      7.589163
  H      -2.179614     -0.169571      8.488084
  H      -1.377158      1.740464      9.902144
  H      -3.127156      1.421489      9.962994
  H      -0.853713      4.744955      6.507995
  H      -0.915382      2.971534      6.617915
  H      -1.871912      5.063387      8.628541
  H      -0.633358      3.812088      8.881464
  H      -5.378367      4.957195     10.085269
  H      -4.269702      5.560620      8.824130
  H      -3.956873      3.099277     10.617080
  H      -2.914810      4.539418     10.623011
  C      -4.567303     -4.263508      6.259927
  C      -5.674147     -3.794605      5.304724
  C      -5.153456     -2.866918      4.236429
  C      -4.830840     -3.327577      2.953470
  C      -4.343072     -2.451702      1.977118
  C      -4.170983     -1.101177      2.270435
  C      -4.467907     -0.624081      3.555664
  C      -4.353602      0.842025      3.834575
  O      -4.500886      1.685140      2.945949
  N      -4.125603      1.218711      5.151250
  C      -3.314608      0.537965      5.987429
  C      -4.960297     -1.511146      4.523002
  C      -2.984429      3.732365     -0.407236
  C      -2.327479      4.819306      0.456351
  C      -3.344264      5.586471      1.264084
  C      -3.851072      6.815088      0.820868
  C      -4.858312      7.475835      1.531875
  C      -5.380588      6.913229      2.694822
  C      -4.862895      5.698723      3.168566
  C      -5.464554      5.056664      4.380505
  O      -6.686427      5.013589      4.543447
  N      -4.603104      4.458215      5.283676
  C      -3.280608      4.740648      5.413750
  C      -3.851115      5.046498      2.452752
  C     -10.726194     -2.552936      4.491167
  C      -9.222238     -2.598008      4.794376
  C      -8.595271     -1.225946      4.807977
  C      -8.265572     -0.582161      3.604711
  C      -7.715176      0.699092      3.603034
  C      -7.463813      1.356749      4.807238
  C      -7.791387      0.732679      6.018487
  C      -7.606630      1.436247      7.323523
  O      -8.361793      1.233209      8.284828
  N      -6.542797      2.319033      7.363920
  C      -6.404926      3.178998      8.404980
  C      -8.365945     -0.546932      6.007725
  H      -3.786824     -4.815614      5.715966
  H      -4.089815     -3.404947      6.754916
  H      -4.974544     -4.923233      7.039861
  H      -6.153831     -4.667250      4.835199
  H      -6.453901     -3.273565      5.882124
  H      -4.979090     -4.383372      2.712423
  H      -4.105516     -2.828015      0.980402
  H      -3.816561     -0.397097      1.516166
  H      -2.632891     -0.258506      5.652920
  H      -5.259325     -1.127404      5.499992
  H      -2.230181      3.180517     -0.987151
  H      -3.529229      3.014076      0.222518
  H      -3.703690      4.175718     -1.111268
  H      -1.598877      4.348793      1.135824
  H      -1.765546      5.516487     -0.184707
  H      -3.456938      7.255643     -0.098589
  H      -5.241902      8.431433      1.169370
  H      -6.186944      7.399634      3.245550
  H      -2.754616      5.576973      4.935546
  H      -3.502335      4.069239      2.796202
  H     -10.914821     -2.091565      3.510874
  H     -11.258203     -1.958452      5.248027
  H     -11.157502     -3.564710      4.481972
  H      -8.717699     -3.222234      4.038671
  H      -9.058786     -3.085115      5.768296
  H      -8.434724     -1.100192      2.657066
  H      -7.456039      1.184205      2.660945
  H      -7.038505      2.361969      4.810389
  H      -7.157677      3.316808      9.193562
  H      -8.631227     -1.008707      6.961825
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813779913155
  N      -3.311931      1.074190      7.214014
  Mo     -4.483579      2.778572      6.653558
  N      -5.254924      3.806426      8.333492
  C      -4.654695      4.651079      9.327695
  C      -3.503110      3.866400      9.987948
  N      -2.667623      3.188006      8.995183
  C      -2.316302      1.811271      9.334337
  C      -2.196938      0.876828      8.126338
  C      -1.617955      4.026593      8.422711
  C      -1.457710      3.903200      6.885703
  N      -2.750421      3.866003      6.262853
  H      -1.241620      1.048108      7.601451
  H      -2.170846     -0.161229      8.502807
  H      -1.370897      1.752778      9.913719
  H      -3.119003      1.426450      9.977075
  H      -0.852641      4.752270      6.523655
  H      -0.912648      2.979183      6.636055
  H      -1.878646      5.072117      8.640758
  H      -0.636616      3.825034      8.898035
  H      -5.377576      4.960495     10.102077
  H      -4.269888      5.560645      8.838472
  H      -3.952891      3.100524     10.633692
  H      -2.915944      4.543647     10.638028
  C      -4.577536     -4.279428      6.221988
  C      -5.677141     -3.788120      5.270462
  C      -5.145036     -2.851940      4.215413
  C      -4.805503     -3.304140      2.934039
  C      -4.303488     -2.422326      1.970485
  C      -4.134617     -1.074457      2.273651
  C      -4.449311     -0.604715      3.557724
  C      -4.338685      0.858431      3.846710
  O      -4.493728      1.707409      2.964042
  N      -4.118669      1.225423      5.166082
  C      -3.306831      0.545930      6.000416
  C      -4.953874     -1.497394      4.513336
  C      -3.024615      3.667535     -0.400017
  C      -2.358135      4.766044      0.441584
  C      -3.363982      5.545322      1.251531
  C      -3.862539      6.777104      0.808018
  C      -4.858518      7.449374      1.524193
  C      -5.376106      6.897400      2.693563
  C      -4.865092      5.681939      3.170042
  C      -5.464689      5.048947      4.389542
  O      -6.685163      5.020069      4.561208
  N      -4.603070      4.459858      5.297595
  C      -3.280382      4.740585      5.426657
  C      -3.866901      5.015505      2.446650
  C     -10.717844     -2.540417      4.487937
  C      -9.211465     -2.582637      4.777625
  C      -8.590681     -1.208073      4.798991
  C      -8.263527     -0.556106      3.599021
  C      -7.721224      0.728326      3.604319
  C      -7.474056      1.380357      4.812787
  C      -7.797620      0.747803      6.020988
  C      -7.609750      1.442427      7.330429
  O      -8.362443      1.234622      8.291991
  N      -6.542465      2.323402      7.375024
  C      -6.406275      3.179025      8.417016
  C      -8.365884     -0.534259      6.002469
  H      -3.798845     -4.829231      5.673159
  H      -4.095153     -3.430593      6.729244
  H      -4.991167     -4.946505      6.992136
  H      -6.161301     -4.651767      4.788935
  H      -6.455269     -3.267684      5.850589
  H      -4.950364     -4.357999      2.682962
  H      -4.054410     -2.792066      0.974045
  H      -3.769042     -0.367357      1.528102
  H      -2.620453     -0.246099      5.665239
  H      -5.266810     -1.119149      5.488513
  H      -2.276827      3.106133     -0.979091
  H      -3.564684      2.958871      0.244653
  H      -3.749561      4.101773     -1.103864
  H      -1.622087      4.303845      1.118851
  H      -1.803539      5.454336     -0.215160
  H      -3.472624      7.210562     -0.116552
  H      -5.236447      8.406850      1.160739
  H      -6.173143      7.394652      3.248147
  H      -2.753575      5.574283      4.944264
  H      -3.525623      4.036235      2.791143
  H     -10.916163     -2.070184      3.513713
  H     -11.245523     -1.954954      5.254740
  H     -11.146108     -3.553374      4.472260
  H      -8.709550     -3.197361      4.012514
  H      -9.038835     -3.077618      5.746134
  H      -8.427332     -1.071033      2.648733
  H      -7.465433      1.220168      2.664851
  H      -7.057326      2.389109      4.820817
  H      -7.160012      3.313820      9.205329
  H      -8.628533     -1.003295      6.953852
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813810320260
  N      -3.345421      1.070194      7.216598
  Mo     -4.495830      2.782925      6.647989
  N      -5.257881      3.823394      8.319315
  C      -4.650262      4.668957      9.309141
  C      -3.510213      3.875066      9.977725
  N      -2.677276      3.186574      8.989889
  C      -2.337396      1.808447      9.332098
  C      -2.230089      0.868147      8.127494
  C      -1.621777      4.015289      8.414677
  C      -1.462211      3.884960      6.878348
  N      -2.754412      3.855574      6.253949
  H      -1.275017      1.029734      7.598991
  H      -2.210447     -0.168210      8.508774
  H      -1.390022      1.742468      9.907626
  H      -3.140650      1.433289      9.979837
  H      -0.849606      4.727294      6.513192
  H      -0.925006      2.955162      6.633379
  H      -1.874753      5.063470      8.629011
  H      -0.641830      3.808133      8.890510
  H      -5.371291      4.993829     10.078732
  H      -4.253570      5.568917      8.811646
  H      -3.971234      3.115188     10.622598
  H      -2.920334      4.548265     10.629778
  C      -4.527224     -4.310918      6.193398
  C      -5.633762     -3.830533      5.245030
  C      -5.116446     -2.879723      4.195445
  C      -4.763857     -3.319276      2.913376
  C      -4.272621     -2.424309      1.956329
  C      -4.127513     -1.075478      2.265818
  C      -4.456057     -0.617534      3.550928
  C      -4.373477      0.845087      3.848975
  O      -4.536351      1.694707      2.967902
  N      -4.154930      1.211020      5.168026
  C      -3.348310      0.531492      6.006497
  C      -4.949388     -1.522865      4.500396
  C      -3.017363      3.681396     -0.391487
  C      -2.350681      4.789501      0.437351
  C      -3.353509      5.570037      1.249940
  C      -3.844587      6.807383      0.813983
  C      -4.837549      7.480598      1.533654
  C      -5.359246      6.924809      2.699083
  C      -4.855853      5.703945      3.168765
  C      -5.459239      5.066816      4.385269
  O      -6.679741      5.043945      4.555899
  N      -4.601838      4.469336      5.291180
  C      -3.277332      4.737621      5.421918
  C      -3.860781      5.036293      2.441658
  C     -10.748847     -2.524173      4.525883
  C      -9.245604     -2.581401      4.828421
  C      -8.608018     -1.214362      4.834025
  C      -8.251964     -0.590444      3.627279
  C      -7.695551      0.687775      3.616664
  C      -7.462931      1.361294      4.816287
  C      -7.812940      0.756230      6.031326
  C      -7.632418      1.471611      7.330598
  O      -8.397736      1.288578      8.286920
  N      -6.557593      2.345069      7.371529
  C      -6.418250      3.209948      8.404463
  C      -8.395753     -0.519473      6.027883
  H      -3.739745     -4.845306      5.641916
  H      -4.058360     -3.457032      6.704659
  H      -4.930088     -4.988205      6.960279
  H      -6.105126     -4.698460      4.758415
  H      -6.419802     -3.324044      5.826740
  H      -4.888408     -4.374240      2.656012
  H      -4.013686     -2.785165      0.959067
  H      -3.772839     -0.359503      1.523544
  H      -2.672940     -0.272910      5.678401
  H      -5.270131     -1.153237      5.476484
  H      -2.270535      3.118130     -0.970012
  H      -3.551593      2.975643      0.261317
  H      -3.747459      4.107071     -1.095265
  H      -1.607095      4.335582      1.112076
  H      -1.805008      5.476078     -0.228505
  H      -3.452541      7.244510     -0.107945
  H      -5.210248      8.442226      1.175720
  H      -6.153660      7.423835      3.255882
  H      -2.742271      5.568232      4.943177
  H      -3.526411      4.052841      2.780291
  H     -10.932439     -2.066073      3.542976
  H     -11.275300     -1.920221      5.279058
  H     -11.190475     -3.531511      4.521670
  H      -8.745011     -3.213740      4.076993
  H      -9.086784     -3.063618      5.805754
  H      -8.403299     -1.123109      2.684696
  H      -7.417505      1.157617      2.672314
  H      -7.035815      2.365651      4.810507
  H      -7.171900      3.356990      9.190382
  H      -8.678727     -0.967319      6.983656
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813876202039
  N      -3.344767      1.078756      7.202423
  Mo     -4.496567      2.792777      6.648221
  N      -5.260019      3.823984      8.324113
  C      -4.653537      4.666583      9.317278
  C      -3.511486      3.870111      9.979058
  N      -2.678812      3.188160      8.985930
  C      -2.335005      1.808583      9.320401
  C      -2.228218      0.873573      8.111314
  C      -1.626363      4.023253      8.413639
  C      -1.465469      3.898346      6.877308
  N      -2.757729      3.867957      6.252876
  H      -1.273797      1.038184      7.582584
  H      -2.207386     -0.164426      8.488075
  H      -1.385917      1.742160      9.892999
  H      -3.135605      1.428596      9.968668
  H      -0.855120      4.743411      6.514933
  H      -0.925671      2.970665      6.629480
  H      -1.884663      5.069608      8.630674
  H      -0.645898      3.819554      8.889864
  H      -5.374599      4.984825     10.089506
  H      -4.259472      5.570497      8.825063
  H      -3.971380      3.105595     10.619309
  H      -2.920819      4.539008     10.634645
  C      -4.546156     -4.297956      6.167107
  C      -5.640596     -3.815065      5.205845
  C      -5.109150     -2.862215      4.165140
  C      -4.736481     -3.299878      2.888083
  C      -4.234292     -2.402734      1.938681
  C      -4.097628     -1.053431      2.251561
  C      -4.445180     -0.597841      3.532402
  C      -4.368543      0.865127      3.833829
  O      -4.533467      1.715505      2.953897
  N      -4.155446      1.229878      5.154302
  C      -3.348264      0.546723      5.989863
  C      -4.950774     -1.505401      4.473495
  C      -2.987762      3.628205     -0.334748
  C      -2.334652      4.765943      0.464015
  C      -3.346469      5.551814      1.260053
  C      -3.844347      6.779013      0.803579
  C      -4.845160      7.455925      1.508956
  C      -5.369465      6.912517      2.679337
  C      -4.861091      5.700482      3.167176
  C      -5.465819      5.074661      4.387909
  O      -6.687061      5.045855      4.553914
  N      -4.608030      4.482024      5.297201
  C      -3.283580      4.751475      5.422918
  C      -3.855911      5.031327      2.456611
  C     -10.763126     -2.526467      4.566528
  C      -9.253820     -2.583693      4.838233
  C      -8.618872     -1.215278      4.843273
  C      -8.281360     -0.582678      3.635879
  C      -7.728598      0.697419      3.625820
  C      -7.480729      1.363714      4.826256
  C      -7.812792      0.750187      6.041941
  C      -7.621620      1.458069      7.343379
  O      -8.370199      1.258881      8.309755
  N      -6.555422      2.341633      7.376391
  C      -6.414491      3.201489      8.413857
  C      -8.391797     -0.527404      6.038362
  H      -3.752493     -4.832032      5.624283
  H      -4.082941     -3.445519      6.685869
  H      -4.959167     -4.976389      6.927570
  H      -6.106885     -4.681197      4.711101
  H      -6.433087     -3.309168      5.779132
  H      -4.854501     -4.355012      2.628146
  H      -3.958575     -2.762366      0.945511
  H      -3.732943     -0.335753      1.515585
  H      -2.670692     -0.254357      5.658086
  H      -5.286322     -1.137295      5.444980
  H      -2.234245      3.060709     -0.900358
  H      -3.511020      2.932216      0.337098
  H      -3.724979      4.025720     -1.047564
  H      -1.582896      4.339398      1.147545
  H      -1.800407      5.443558     -0.220061
  H      -3.450531      7.205791     -0.122457
  H      -5.222545      8.409804      1.135476
  H      -6.170523      7.413296      3.224996
  H      -2.751069      5.583357      4.943648
  H      -3.516904      4.054891      2.811095
  H     -10.967344     -2.060559      3.591412
  H     -11.274990     -1.929565      5.335228
  H     -11.203237     -3.534494      4.563035
  H      -8.767632     -3.208274      4.071074
  H      -9.074574     -3.074455      5.807725
  H      -8.444881     -1.109467      2.692032
  H      -7.464677      1.174117      2.680881
  H      -7.056056      2.369086      4.821053
  H      -7.163623      3.339644      9.205695
  H      -8.660800     -0.981489      6.995188
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813904939960
  N      -3.342765      1.078861      7.204793
  Mo     -4.491634      2.792380      6.647644
  N      -5.261579      3.827241      8.318872
  C      -4.655984      4.670773      9.311585
  C      -3.515671      3.874503      9.976264
  N      -2.681594      3.190579      8.985356
  C      -2.338352      1.811608      9.323901
  C      -2.228538      0.874410      8.116817
  C      -1.626686      4.024624      8.415246
  C      -1.461503      3.898470      6.879417
  N      -2.752336      3.867249      6.252092
  H      -1.272623      1.037683      7.590399
  H      -2.208998     -0.162883      8.495667
  H      -1.390858      1.746668      9.899187
  H      -3.140560      1.432627      9.970844
  H      -0.850367      4.743426      6.518115
  H      -0.920591      2.970839      6.633438
  H      -1.884725      5.071329      8.630942
  H      -0.647750      3.820593      8.894347
  H      -5.378004      4.991869     10.081731
  H      -4.259459      5.573303      8.818815
  H      -3.976736      3.111068     10.617032
  H      -2.925649      4.543923     10.631759
  C      -4.559308     -4.307548      6.169266
  C      -5.651867     -3.818157      5.208949
  C      -5.115225     -2.866773      4.169562
  C      -4.742309     -3.306462      2.893235
  C      -4.237130     -2.411205      1.943642
  C      -4.097157     -1.061924      2.256235
  C      -4.443805     -0.604799      3.536532
  C      -4.362918      0.858789      3.836103
  O      -4.526502      1.708631      2.955479
  N      -4.149516      1.225085      5.155871
  C      -3.345071      0.542408      5.994676
  C      -4.953523     -1.510468      4.477316
  C      -2.992697      3.633115     -0.335386
  C      -2.338146      4.776672      0.453387
  C      -3.346713      5.561407      1.254742
  C      -3.845746      6.789887      0.803019
  C      -4.844167      7.465135      1.513323
  C      -5.365587      6.918002      2.683449
  C      -4.856103      5.704256      3.166271
  C      -5.459555      5.075304      4.385565
  O      -6.680985      5.046807      4.552190
  N      -4.601568      4.481546      5.293839
  C      -3.277558      4.750135      5.420713
  C      -3.852454      5.037749      2.451482
  C     -10.755018     -2.533252      4.572005
  C      -9.242943     -2.586158      4.829293
  C      -8.613879     -1.214941      4.836369
  C      -8.282101     -0.577287      3.630169
  C      -7.733405      0.704791      3.622666
  C      -7.484294      1.367892      4.824486
  C      -7.810659      0.749172      6.039072
  C      -7.616344      1.451605      7.342680
  O      -8.358965      1.246428      8.312186
  N      -6.552689      2.338243      7.374469
  C      -6.412237      3.198607      8.411551
  C      -8.385873     -0.530172      6.032919
  H      -3.767816     -4.843210      5.624829
  H      -4.092443     -3.458466      6.690326
  H      -4.974811     -4.986471      6.927926
  H      -6.121959     -4.681245      4.712466
  H      -6.441867     -3.310152      5.783703
  H      -4.863585     -4.361220      2.633284
  H      -3.961614     -2.772008      0.950881
  H      -3.730885     -0.345258      1.520074
  H      -2.668286     -0.261214      5.667574
  H      -5.290622     -1.141309      5.447820
  H      -2.240789      3.065095     -0.902614
  H      -3.509804      2.939063      0.343090
  H      -3.735579      4.024386     -1.045825
  H      -1.579052      4.356037      1.132591
  H      -1.812007      5.453804     -0.237417
  H      -3.454650      7.219093     -0.123045
  H      -5.222551      8.420005      1.143421
  H      -6.165614      7.417036      3.232192
  H      -2.744328      5.582215      4.942384
  H      -3.512195      4.060350      2.802235
  H     -10.970392     -2.062419      3.601679
  H     -11.261516     -1.942604      5.349044
  H     -11.191561     -3.542819      4.566881
  H      -8.761010     -3.204056      4.054148
  H      -9.053013     -3.081707      5.794278
  H      -8.447181     -1.101606      2.685233
  H      -7.473428      1.185434      2.678643
  H      -7.061690      2.374152      4.821225
  H      -7.160496      3.336042      9.204463
  H      -8.649267     -0.988825      6.989092
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813936648396
  N      -3.356432      1.079797      7.210287
  Mo     -4.492640      2.798970      6.656059
  N      -5.266904      3.841635      8.319455
  C      -4.657142      4.682855      9.311274
  C      -3.523396      3.878827      9.977389
  N      -2.693304      3.188740      8.986250
  C      -2.356199      1.809112      9.331058
  C      -2.246280      0.869243      8.126199
  C      -1.629704      4.016488      8.420640
  C      -1.459405      3.889635      6.885418
  N      -2.749189      3.863867      6.256267
  H      -1.287681      1.026909      7.603012
  H      -2.233098     -0.167853      8.506110
  H      -1.411641      1.742765      9.910574
  H      -3.162569      1.434982      9.975746
  H      -0.843279      4.731666      6.525771
  H      -0.921640      2.959675      6.640754
  H      -1.881673      5.064688      8.636115
  H      -0.654520      3.805760      8.904047
  H      -5.377883      5.012013     10.079126
  H      -4.251963      5.581325      8.817981
  H      -3.990174      3.118172     10.617343
  H      -2.929230      4.543578     10.633677
  C      -4.565523     -4.318545      6.129530
  C      -5.644150     -3.823585      5.155777
  C      -5.091766     -2.861793      4.134590
  C      -4.683836     -3.293937      2.866178
  C      -4.162160     -2.391319      1.932534
  C      -4.040090     -1.041946      2.254102
  C      -4.421807     -0.593001      3.527222
  C      -4.357143      0.870109      3.835951
  O      -4.516423      1.723706      2.958158
  N      -4.154549      1.230715      5.158806
  C      -3.356050      0.543379      6.000173
  C      -4.948374     -1.506088      4.451347
  C      -3.025380      3.588745     -0.313406
  C      -2.361180      4.751908      0.437072
  C      -3.356475      5.547281      1.244870
  C      -3.849076      6.779148      0.795527
  C      -4.836487      7.463330      1.512767
  C      -5.354008      6.921019      2.687006
  C      -4.850277      5.703714      3.167442
  C      -5.452683      5.080553      4.389619
  O      -6.673830      5.062177      4.561368
  N      -4.595401      4.487024      5.298472
  C      -3.270107      4.746537      5.421630
  C      -3.856662      5.029392      2.446545
  C     -10.763504     -2.522453      4.609965
  C      -9.248540     -2.579108      4.850281
  C      -8.617436     -1.208680      4.851818
  C      -8.284263     -0.575836      3.643746
  C      -7.735092      0.706324      3.631996
  C      -7.486532      1.373583      4.831367
  C      -7.815882      0.760315      6.047750
  C      -7.626519      1.468282      7.348607
  O      -8.374256      1.271540      8.315571
  N      -6.559157      2.350784      7.380370
  C      -6.419965      3.217351      8.412410
  C      -8.391169     -0.519070      6.046001
  H      -3.762330     -4.843925      5.592181
  H      -4.111266     -3.473905      6.668946
  H      -4.990446     -5.008713      6.872714
  H      -6.101295     -4.683839      4.642606
  H      -6.445530     -3.325230      5.722894
  H      -4.790068     -4.348502      2.598963
  H      -3.858415     -2.746227      0.945941
  H      -3.660312     -0.319491      1.530299
  H      -2.682129     -0.264413      5.677681
  H      -5.311839     -1.143875      5.414963
  H      -2.281249      3.010440     -0.880534
  H      -3.528260      2.908702      0.389483
  H      -3.782189      3.960507     -1.019698
  H      -1.584665      4.349548      1.107931
  H      -1.853878      5.417888     -0.278152
  H      -3.462079      7.203929     -0.134286
  H      -5.210067      8.420636      1.144288
  H      -6.146766      7.426780      3.240081
  H      -2.731930      5.573393      4.939476
  H      -3.521330      4.049825      2.796027
  H     -10.989179     -2.050009      3.642791
  H     -11.259095     -1.931199      5.393567
  H     -11.202830     -3.530846      4.609071
  H      -8.776092     -3.196943      4.069435
  H      -9.050099     -3.075555      5.813121
  H      -8.449411     -1.103779      2.700847
  H      -7.473598      1.183433      2.686593
  H      -7.062247      2.379179      4.824820
  H      -7.169541      3.362596      9.202685
  H      -8.657159     -0.973025      7.003716
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813962746999
  N      -3.372939      1.084878      7.212285
  Mo     -4.492103      2.811025      6.662780
  N      -5.276661      3.861343      8.315205
  C      -4.663724      4.699191      9.307620
  C      -3.537182      3.887196      9.975832
  N      -2.710954      3.190852      8.984619
  C      -2.380291      1.810456      9.335821
  C      -2.268555      0.867720      8.133752
  C      -1.637562      4.012401      8.426131
  C      -1.456396      3.883024      6.892492
  N      -2.743012      3.864005      6.257547
  H      -1.306367      1.018887      7.615348
  H      -2.263883     -0.168577      8.515668
  H      -1.438915      1.743470      9.919994
  H      -3.190891      1.440906      9.977728
  H      -0.833582      4.721882      6.536985
  H      -0.921512      2.950405      6.651536
  H      -1.885822      5.062058      8.638540
  H      -0.667891      3.796873      8.918087
  H      -5.383494      5.035395     10.073367
  H      -4.250054      5.593998      8.814747
  H      -4.009939      3.129702     10.615131
  H      -2.938075      4.546900     10.632489
  C      -4.537755     -4.338530      6.078652
  C      -5.624930     -3.828515      5.122256
  C      -5.079309     -2.854119      4.109212
  C      -4.668666     -3.275449      2.837789
  C      -4.153197     -2.363508      1.910149
  C      -4.039441     -1.015495      2.241269
  C      -4.422433     -0.577677      3.517320
  C      -4.362927      0.883908      3.835070
  O      -4.529838      1.741582      2.962566
  N      -4.163781      1.238111      5.159181
  C      -3.372624      0.545353      6.003329
  C      -4.943843     -1.499896      4.435498
  C      -3.028582      3.527593     -0.257178
  C      -2.369016      4.730227      0.432350
  C      -3.358173      5.535848      1.238116
  C      -3.849728      6.765446      0.782104
  C      -4.830890      7.458411      1.499909
  C      -5.343821      6.926324      2.680758
  C      -4.840851      5.710901      3.167637
  C      -5.441928      5.097682      4.395186
  O      -6.662924      5.085866      4.569817
  N      -4.586388      4.501161      5.303498
  C      -3.259098      4.750234      5.423647
  C      -3.852700      5.028980      2.446990
  C     -10.767999     -2.513713      4.650587
  C      -9.248508     -2.575872      4.859208
  C      -8.615445     -1.206214      4.858141
  C      -8.280735     -0.575679      3.649421
  C      -7.730746      0.706278      3.636023
  C      -7.484156      1.375889      4.834437
  C      -7.813509      0.764183      6.051814
  C      -7.623369      1.471389      7.352966
  O      -8.366612      1.271038      8.322626
  N      -6.560059      2.359306      7.382365
  C      -6.425085      3.229352      8.411222
  C      -8.389597     -0.514877      6.051424
  H      -3.739317     -4.854914      5.525688
  H      -4.078780     -3.502513      6.627063
  H      -4.955761     -5.040622      6.814558
  H      -6.087822     -4.680743      4.600900
  H      -6.419847     -3.337729      5.704575
  H      -4.768801     -4.328587      2.562735
  H      -3.848451     -2.709467      0.920720
  H      -3.666564     -0.285330      1.521809
  H      -2.702345     -0.267830      5.687236
  H      -5.309358     -1.146797      5.401920
  H      -2.286360      2.940132     -0.817420
  H      -3.504705      2.867292      0.482117
  H      -3.806741      3.857842     -0.960950
  H      -1.566686      4.367843      1.095974
  H      -1.893744      5.379565     -0.319143
  H      -3.467316      7.181545     -0.153498
  H      -5.203634      8.413897      1.125947
  H      -6.132871      7.438242      3.233399
  H      -2.715373      5.573127      4.940945
  H      -3.518558      4.051162      2.802301
  H     -11.012281     -2.033101      3.691999
  H     -11.245113     -1.926816      5.448803
  H     -11.210364     -3.520755      4.651362
  H      -8.792896     -3.188173      4.064309
  H      -9.031907     -3.080021      5.814130
  H      -8.446273     -1.105150      2.707459
  H      -7.468122      1.181863      2.690173
  H      -7.059248      2.381097      4.826129
  H      -7.174206      3.374805      9.202048
  H      -8.655076     -0.967589      7.009814
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.813991925255
  N      -3.378945      1.078873      7.212975
  Mo     -4.492551      2.808094      6.662666
  N      -5.275676      3.866244      8.309439
  C      -4.659165      4.704893      9.298845
  C      -3.537487      3.888618      9.970038
  N      -2.714390      3.185384      8.980759
  C      -2.390881      1.804204      9.337295
  C      -2.277564      0.859220      8.137413
  C      -1.634794      3.999519      8.422308
  C      -1.454691      3.869034      6.888431
  N      -2.741817      3.855597      6.254742
  H      -1.313789      1.008094      7.621312
  H      -2.276598     -0.176931      8.519699
  H      -1.452563      1.735423      9.926023
  H      -3.206202      1.439798      9.976104
  H      -0.828516      4.705035      6.532099
  H      -0.924225      2.933865      6.647889
  H      -1.875233      5.050884      8.635099
  H      -0.667253      3.776195      8.914712
  H      -5.377436      5.047262     10.063311
  H      -4.240846      5.595853      8.802949
  H      -4.015235      3.135088     10.610232
  H      -2.934621      4.545935     10.625586
  C      -4.546549     -4.337266      6.079301
  C      -5.620469     -3.836619      5.103085
  C      -5.064366     -2.860053      4.097880
  C      -4.631578     -3.280193      2.833290
  C      -4.105553     -2.366529      1.913456
  C      -4.003657     -1.017767      2.245380
  C      -4.409187     -0.581073      3.514972
  C      -4.360166      0.880431      3.834395
  O      -4.527809      1.737719      2.961745
  N      -4.164674      1.234389      5.159161
  C      -3.377609      0.539280      6.004054
  C      -4.940309     -1.505125      4.425607
  C      -3.033429      3.540910     -0.264735
  C      -2.375856      4.746931      0.421156
  C      -3.363781      5.547461      1.233767
  C      -3.855216      6.780172      0.786463
  C      -4.834112      7.469744      1.510690
  C      -5.344513      6.931353      2.689554
  C      -4.841220      5.712823      3.168336
  C      -5.439813      5.093616      4.394481
  O      -6.660303      5.081254      4.571817
  N      -4.582774      4.494908      5.299631
  C      -3.254526      4.741562      5.418523
  C      -3.855779      5.033922      2.441037
  C     -10.782215     -2.506414      4.667901
  C      -9.263884     -2.574718      4.882850
  C      -8.623630     -1.208495      4.873825
  C      -8.279933     -0.589390      3.661720
  C      -7.723986      0.689763      3.640764
  C      -7.480013      1.367945      4.834894
  C      -7.819182      0.768033      6.055412
  C      -7.634359      1.487257      7.350996
  O      -8.388743      1.302102      8.315290
  N      -6.564278      2.366714      7.380519
  C      -6.429013      3.242644      8.404399
  C      -8.400930     -0.508312      6.062734
  H      -3.734399     -4.848042      5.541307
  H      -4.104212     -3.497137      6.635074
  H      -4.972450     -5.041903      6.808236
  H      -6.067988     -4.693102      4.575404
  H      -6.428839     -3.350499      5.670636
  H      -4.722152     -4.334090      2.557880
  H      -3.783116     -2.711653      0.929343
  H      -3.621214     -0.286456      1.531999
  H      -2.712336     -0.278603      5.689789
  H      -5.321793     -1.153406      5.386403
  H      -2.291729      2.957702     -0.830091
  H      -3.501445      2.877606      0.476930
  H      -3.817759      3.867595     -0.963223
  H      -1.566583      4.389133      1.078912
  H      -1.909389      5.399260     -0.333230
  H      -3.474803      7.201169     -0.147758
  H      -5.206826      8.427785      1.143297
  H      -6.131718      7.440703      3.247150
  H      -2.708215      5.560795      4.932694
  H      -3.521023      4.054203      2.790217
  H     -11.020169     -2.031718      3.704792
  H     -11.259406     -1.911223      5.459917
  H     -11.229594     -3.511209      4.674557
  H      -8.808659     -3.195482      4.094287
  H      -9.053523     -3.072640      5.842462
  H      -8.443324     -1.125602      2.723201
  H      -7.454524      1.156514      2.692394
  H      -7.050307      2.371051      4.820996
  H      -7.180769      3.397073      9.190938
  H      -8.674831     -0.951199      7.023373
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814031753057
  N      -3.387800      1.072648      7.213156
  Mo     -4.492127      2.808617      6.667961
  N      -5.277661      3.877387      8.305717
  C      -4.655382      4.716020      9.290994
  C      -3.538330      3.892849      9.962189
  N      -2.724230      3.178429      8.971956
  C      -2.410243      1.796223      9.338377
  C      -2.291728      0.847853      8.142389
  C      -1.633195      3.980896      8.416060
  C      -1.450389      3.846495      6.882847
  N      -2.737740      3.843859      6.250530
  H      -1.324799      0.992813      7.631201
  H      -2.298226     -0.188130      8.524880
  H      -1.477834      1.727508      9.936021
  H      -3.233679      1.439068      9.970723
  H      -0.817081      4.677129      6.526575
  H      -0.927738      2.906585      6.644319
  H      -1.863811      5.034902      8.626256
  H      -0.671027      3.747269      8.913688
  H      -5.369922      5.063358     10.056859
  H      -4.233433      5.603719      8.792415
  H      -4.021118      3.145760     10.605964
  H      -2.925754      4.545792     10.612682
  C      -4.558000     -4.328750      6.060742
  C      -5.607675     -3.840940      5.052068
  C      -5.033723     -2.856767      4.064497
  C      -4.559734     -3.270128      2.812254
  C      -4.017541     -2.349420      1.909403
  C      -3.940140     -1.000260      2.246182
  C      -4.385917     -0.570366      3.504659
  C      -4.356595      0.889738      3.831276
  O      -4.526336      1.748981      2.960962
  N      -4.168550      1.238290      5.158653
  C      -3.384905      0.537476      6.001708
  C      -4.933102     -1.501400      4.398441
  C      -3.052943      3.517496     -0.246593
  C      -2.397404      4.740509      0.411341
  C      -3.379270      5.542347      1.230474
  C      -3.865809      6.778912      0.789205
  C      -4.836449      7.472853      1.520677
  C      -5.342630      6.935443      2.701332
  C      -4.843484      5.712920      3.174585
  C      -5.437282      5.094518      4.404061
  O      -6.656319      5.087361      4.589911
  N      -4.577072      4.491194      5.303135
  C      -3.245530      4.731194      5.413265
  C      -3.867184      5.028954      2.439767
  C     -10.805488     -2.489404      4.698549
  C      -9.288292     -2.569063      4.917331
  C      -8.635774     -1.208897      4.898233
  C      -8.276249     -0.606597      3.682165
  C      -7.710084      0.667652      3.651536
  C      -7.471886      1.358050      4.839856
  C      -7.827515      0.775096      6.063999
  C      -7.650010      1.511328      7.351731
  O      -8.420618      1.346794      8.307423
  N      -6.571537      2.379395      7.381980
  C      -6.436938      3.263837      8.398488
  C      -8.418469     -0.496580      6.081215
  H      -3.722614     -4.827996      5.548146
  H      -4.145422     -3.483230      6.631095
  H      -4.997642     -5.040067      6.774902
  H      -6.028240     -4.702861      4.511302
  H      -6.438837     -3.365023      5.594937
  H      -4.631284     -4.324731      2.534055
  H      -3.663604     -2.688948      0.934190
  H      -3.543483     -0.263638      1.546055
  H      -2.723115     -0.283000      5.687352
  H      -5.344390     -1.155859      5.349240
  H      -2.314972      2.936105     -0.818621
  H      -3.499231      2.857860      0.511416
  H      -3.853826      3.826790     -0.933969
  H      -1.571070      4.402089      1.058208
  H      -1.952794      5.387968     -0.360213
  H      -3.488580      7.198981     -0.146720
  H      -5.205502      8.433913      1.157474
  H      -6.123221      7.447959      3.265280
  H      -2.695951      5.543555      4.920210
  H      -3.536521      4.046711      2.785333
  H     -11.036694     -2.020557      3.730958
  H     -11.279440     -1.883788      5.484595
  H     -11.261185     -3.490354      4.712563
  H      -8.837616     -3.200689      4.134795
  H      -9.083953     -3.060822      5.881460
  H      -8.435634     -1.152048      2.748298
  H      -7.428725      1.121342      2.700194
  H      -7.034332      2.357566      4.819375
  H      -7.193545      3.431081      9.177649
  H      -8.705865     -0.925340      7.044332
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814059459409
  N      -3.394918      1.064771      7.210720
  Mo     -4.491961      2.805771      6.665926
  N      -5.282377      3.885011      8.294090
  C      -4.657797      4.725066      9.276213
  C      -3.544944      3.898048      9.950094
  N      -2.736951      3.172615      8.961616
  C      -2.432739      1.789847      9.338395
  C      -2.306275      0.836921      8.147434
  C      -1.635407      3.964259      8.408755
  C      -1.447768      3.824749      6.876676
  N      -2.733895      3.830658      6.242746
  H      -1.334931      0.977355      7.643401
  H      -2.320379     -0.198048      8.532215
  H      -1.507451      1.721337      9.946798
  H      -3.265305      1.439738      9.962671
  H      -0.807642      4.650377      6.520979
  H      -0.931474      2.880517      6.641649
  H      -1.857999      5.020749      8.614879
  H      -0.678554      3.722733      8.912452
  H      -5.370447      5.076494     10.042069
  H      -4.233095      5.609837      8.774943
  H      -4.031973      3.157758     10.598427
  H      -2.925380      4.549184     10.595339
  C      -4.555173     -4.313958      6.071413
  C      -5.592603     -3.846703      5.040726
  C      -5.015216     -2.860610      4.056991
  C      -4.525640     -3.272799      2.810387
  C      -3.980784     -2.349930      1.911540
  C      -3.915941     -0.999882      2.246925
  C      -4.376926     -0.570862      3.500228
  C      -4.354880      0.889035      3.827387
  O      -4.529924      1.747571      2.957415
  N      -4.167802      1.237226      5.154958
  C      -3.389817      0.531308      5.998675
  C      -4.927114     -1.503880      4.390077
  C      -3.060041      3.536859     -0.262663
  C      -2.402280      4.756537      0.399533
  C      -3.379673      5.554531      1.227878
  C      -3.856866      6.799602      0.800753
  C      -4.821259      7.493350      1.540736
  C      -5.329278      6.948014      2.716720
  C      -4.838715      5.716895      3.176501
  C      -5.431388      5.092596      4.403892
  O      -6.649667      5.089245      4.594225
  N      -4.569986      4.482486      5.297250
  C      -3.236424      4.718423      5.403219
  C      -3.869922      5.032094      2.432511
  C     -10.823577     -2.486101      4.727584
  C      -9.305601     -2.573638      4.937617
  C      -8.645308     -1.217396      4.911354
  C      -8.283786     -0.622773      3.692000
  C      -7.712705      0.649062      3.654499
  C      -7.471588      1.344763      4.839215
  C      -7.828732      0.769119      6.066554
  C      -7.650833      1.513753      7.349864
  O      -8.423222      1.354395      8.305272
  N      -6.572376      2.380948      7.376410
  C      -6.442206      3.272905      8.386591
  C      -8.424021     -0.500197      6.090654
  H      -3.703344     -4.804585      5.577936
  H      -4.165787     -3.459068      6.644041
  H      -4.998532     -5.026999      6.781516
  H      -5.992260     -4.717602      4.498458
  H      -6.439732     -3.378468      5.565593
  H      -4.587072     -4.328679      2.534686
  H      -3.614647     -2.688354      0.940434
  H      -3.516172     -0.261742      1.550223
  H      -2.731534     -0.292334      5.685526
  H      -5.348380     -1.160006      5.337157
  H      -2.325086      2.961565     -0.844599
  H      -3.499985      2.870024      0.492727
  H      -3.866056      3.850928     -0.941749
  H      -1.571456      4.415963      1.039492
  H      -1.962711      5.408734     -0.370990
  H      -3.477584      7.226087     -0.131422
  H      -5.183465      8.460916      1.188022
  H      -6.104172      7.460623      3.288412
  H      -2.684142      5.525866      4.905644
  H      -3.546270      4.044011      2.767842
  H     -11.057345     -2.018283      3.760112
  H     -11.290012     -1.876174      5.514788
  H     -11.284411     -3.484610      4.746589
  H      -8.863724     -3.209912      4.153837
  H      -9.097798     -3.064484      5.901488
  H      -8.446265     -1.171966      2.760860
  H      -7.430644      1.096913      2.700590
  H      -7.031891      2.343144      4.814042
  H      -7.202084      3.445071      9.161548
  H      -8.713490     -0.922532      7.055984
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814095142385
  N      -3.400220      1.061022      7.211080
  Mo     -4.487922      2.807630      6.669909
  N      -5.290138      3.897793      8.284876
  C      -4.663807      4.738734      9.264630
  C      -3.554410      3.907674      9.939715
  N      -2.753718      3.171840      8.950860
  C      -2.456605      1.789525      9.340412
  C      -2.320079      0.830420      8.156110
  C      -1.640702      3.954373      8.404282
  C      -1.442366      3.807211      6.874650
  N      -2.725760      3.819968      6.236318
  H      -1.343581      0.964808      7.660509
  H      -2.342501     -0.202717      8.545200
  H      -1.539408      1.724274      9.960810
  H      -3.298251      1.445621      9.955953
  H      -0.794411      4.627438      6.520639
  H      -0.931235      2.858663      6.645809
  H      -1.859079      5.013069      8.603107
  H      -0.690857      3.708802      8.918634
  H      -5.374329      5.093829     10.030823
  H      -4.236384      5.620916      8.761268
  H      -4.044129      3.173843     10.593268
  H      -2.927224      4.556839     10.578944
  C      -4.554630     -4.306938      6.059991
  C      -5.579209     -3.850014      5.012109
  C      -4.996158     -2.858019      4.037635
  C      -4.491156     -3.264072      2.795271
  C      -3.942685     -2.335629      1.904453
  C      -3.889181     -0.986226      2.244169
  C      -4.364733     -0.563228      3.494038
  C      -4.351905      0.895778      3.826012
  O      -4.533875      1.755686      2.958597
  N      -4.166568      1.240629      5.154305
  C      -3.392848      0.529435      5.998344
  C      -4.918987     -1.501600      4.375699
  C      -3.076884      3.521205     -0.252422
  C      -2.416110      4.749258      0.390655
  C      -3.384393      5.551539      1.225534
  C      -3.851863      6.802768      0.805637
  C      -4.806044      7.502800      1.552973
  C      -5.313389      6.957732      2.729341
  C      -4.832588      5.719982      3.181519
  C      -5.423357      5.096456      4.410358
  O      -6.640647      5.099713      4.606773
  N      -4.560405      4.479319      5.297529
  C      -3.224305      4.708615      5.395641
  C      -3.874034      5.028819      2.430357
  C     -10.837170     -2.478976      4.761306
  C      -9.316996     -2.575348      4.950736
  C      -8.650394     -1.222238      4.920602
  C      -8.286186     -0.632242      3.699806
  C      -7.711303      0.637923      3.658882
  C      -7.469616      1.336401      4.841814
  C      -7.828719      0.765036      6.070775
  C      -7.649303      1.512774      7.352259
  O      -8.419627      1.353583      8.309379
  N      -6.573205      2.382746      7.375030
  C      -6.447769      3.281493      8.379188
  C      -8.427209     -0.502569      6.097988
  H      -3.689216     -4.788333      5.581301
  H      -4.184233     -3.448200      6.639431
  H      -5.002600     -5.024882      6.762172
  H      -5.961070     -4.724980      4.463511
  H      -6.439827     -3.390630      5.522886
  H      -4.543690     -4.319767      2.517060
  H      -3.564952     -2.668956      0.936019
  H      -3.487494     -0.243773      1.553210
  H      -2.735219     -0.295096      5.686555
  H      -5.351491     -1.162708      5.319528
  H      -2.347355      2.945844     -0.841054
  H      -3.502528      2.857033      0.513415
  H      -3.894108      3.826809     -0.921964
  H      -1.574514      4.418250      1.021617
  H      -1.990215      5.396669     -0.391560
  H      -3.472932      7.229129     -0.126729
  H      -5.161029      8.474929      1.205470
  H      -6.080504      7.474994      3.307357
  H      -2.669820      5.510960      4.892707
  H      -3.559104      4.036159      2.760571
  H     -11.080794     -2.006418      3.798574
  H     -11.290093     -1.869376      5.556594
  H     -11.303059     -3.475081      4.782860
  H      -8.889177     -3.211177      4.158922
  H      -9.098810     -3.070842      5.909966
  H      -8.449730     -1.183636      2.770158
  H      -7.427098      1.081954      2.703853
  H      -7.027621      2.333629      4.814367
  H      -7.210335      3.456808      9.150905
  H      -8.717799     -0.921700      7.064376
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814158673869
  N      -3.402865      1.056503      7.214700
  Mo     -4.478849      2.810753      6.678583
  N      -5.306689      3.917749      8.269474
  C      -4.681131      4.761245      9.246771
  C      -3.575016      3.926629      9.923592
  N      -2.784484      3.175862      8.933749
  C      -2.494930      1.795821      9.345890
  C      -2.337953      0.824769      8.174648
  C      -1.654324      3.947268      8.399473
  C      -1.433097      3.784045      6.875582
  N      -2.710217      3.803299      6.226594
  H      -1.352308      0.948787      7.694696
  H      -2.372981     -0.204033      8.573979
  H      -1.592515      1.739650      9.987593
  H      -3.351205      1.459784      9.945556
  H      -0.772810      4.595610      6.524427
  H      -0.928011      2.828998      6.660481
  H      -1.871801      5.008925      8.582187
  H      -0.716701      3.701967      8.935012
  H      -5.389670      5.119867     10.013172
  H      -4.251257      5.640536      8.740686
  H      -4.066050      3.202344     10.586617
  H      -2.937400      4.574784     10.552403
  C      -4.547866     -4.292929      6.048604
  C      -5.563218     -3.850119      4.986242
  C      -4.981466     -2.850820      4.018371
  C      -4.478654     -3.247069      2.772387
  C      -3.934694     -2.311087      1.886446
  C      -3.883509     -0.964101      2.235257
  C      -4.356246     -0.550580      3.489303
  C      -4.348010      0.907257      3.828556
  O      -4.540709      1.769731      2.965507
  N      -4.159737      1.247228      5.156846
  C      -3.390541      0.528573      6.001021
  C      -4.906316     -1.496118      4.365898
  C      -3.109449      3.508376     -0.258083
  C      -2.432256      4.729185      0.380614
  C      -3.383238      5.541784      1.224952
  C      -3.829080      6.805069      0.816840
  C      -4.765197      7.517730      1.574756
  C      -5.275881      6.973754      2.750558
  C      -4.816760      5.723516      3.190107
  C      -5.407525      5.101791      4.419902
  O      -6.623397      5.117420      4.624263
  N      -4.543584      4.472217      5.297747
  C      -3.203894      4.691978      5.383540
  C      -3.876395      5.019361      2.428258
  C     -10.840498     -2.483087      4.806422
  C      -9.316480     -2.586412      4.957694
  C      -8.647309     -1.234507      4.925272
  C      -8.285626     -0.644393      3.703895
  C      -7.710302      0.625941      3.661742
  C      -7.466936      1.323988      4.844467
  C      -7.822088      0.752000      6.074565
  C      -7.638211      1.497178      7.356781
  O      -8.397118      1.327768      8.320992
  N      -6.571608      2.379288      7.372509
  C      -6.456884      3.287908      8.367832
  C      -8.420267     -0.515674      6.102200
  H      -3.669697     -4.764090      5.583119
  H      -4.195704     -3.429259      6.632083
  H      -4.996416     -5.015423      6.745669
  H      -5.925781     -4.730548      4.433115
  H      -6.437546     -3.402738      5.484580
  H      -4.529737     -4.301157      2.487874
  H      -3.559001     -2.636511      0.914536
  H      -3.488382     -0.215808      1.546937
  H      -2.729536     -0.293087      5.689323
  H      -5.337491     -1.163950      5.312687
  H      -2.390861      2.930450     -0.857538
  H      -3.531348      2.843472      0.509285
  H      -3.931768      3.823055     -0.917262
  H      -1.588266      4.389695      1.003869
  H      -2.006942      5.372572     -0.405396
  H      -3.446869      7.231279     -0.114262
  H      -5.103970      8.498717      1.236032
  H      -6.029125      7.500987      3.337873
  H      -2.647388      5.487047      4.871976
  H      -3.580343      4.018006      2.750101
  H     -11.105192     -2.000161      3.854432
  H     -11.272297     -1.879840      5.618091
  H     -11.309477     -3.477726      4.829216
  H      -8.910304     -3.215633      4.149504
  H      -9.076590     -3.092357      5.906302
  H      -8.451169     -1.195758      2.774580
  H      -7.427329      1.069450      2.706208
  H      -7.025315      2.321261      4.816187
  H      -7.223635      3.463039      9.135708
  H      -8.706293     -0.936509      7.069207
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814249662796
  N      -3.417810      1.050913      7.218244
  Mo     -4.471111      2.817768      6.692054
  N      -5.323916      3.946561      8.251386
  C      -4.695741      4.789347      9.227060
  C      -3.601513      3.942496      9.907381
  N      -2.823203      3.175237      8.916071
  C      -2.546288      1.796822      9.351848
  C      -2.370850      0.813339      8.194429
  C      -1.671625      3.932507      8.398482
  C      -1.424184      3.753240      6.881528
  N      -2.693543      3.782587      6.219516
  H      -1.375352      0.923559      7.731733
  H      -2.422564     -0.210901      8.603614
  H      -1.660242      1.747623     10.015470
  H      -3.418414      1.471397      9.934417
  H      -0.748537      4.553877      6.534618
  H      -0.927775      2.790284      6.681615
  H      -1.884901      4.997409      8.565808
  H      -0.749522      3.684046      8.957835
  H      -5.401773      5.158445      9.990710
  H      -4.254474      5.661427      8.718497
  H      -4.100999      3.228256     10.574835
  H      -2.951422      4.582410     10.530848
  C      -4.548882     -4.281438      6.012918
  C      -5.544171     -3.850711      4.927186
  C      -4.955170     -2.838880      3.976753
  C      -4.436561     -3.219935      2.732769
  C      -3.888066     -2.272182      1.861883
  C      -3.848504     -0.928365      2.224314
  C      -4.336780     -0.530137      3.477326
  C      -4.343761      0.925343      3.829348
  O      -4.547116      1.791472      2.971901
  N      -4.159291      1.257411      5.158867
  C      -3.399804      0.527541      6.003447
  C      -4.891187     -1.487131      4.338427
  C      -3.147567      3.478417     -0.247648
  C      -2.453903      4.703177      0.364181
  C      -3.383146      5.529898      1.218816
  C      -3.810379      6.802591      0.819535
  C      -4.725650      7.529135      1.589452
  C      -5.235038      6.989434      2.768245
  C      -4.794798      5.729169      3.197891
  C      -5.385414      5.110318      4.429330
  O      -6.599594      5.140817      4.641877
  N      -4.522509      4.468453      5.299423
  C      -3.178788      4.672336      5.372712
  C      -3.874056      5.011772      2.424698
  C     -10.843546     -2.487217      4.882104
  C      -9.316029     -2.596799      4.987934
  C      -8.645147     -1.245835      4.946102
  C      -8.285554     -0.661888      3.721436
  C      -7.710169      0.608592      3.672022
  C      -7.465632      1.312269      4.850890
  C      -7.818571      0.746720      6.084688
  C      -7.634288      1.496621      7.363540
  O      -8.386110      1.325613      8.332702
  N      -6.573995      2.387381      7.370919
  C      -6.470199      3.309606      8.353389
  C      -8.416158     -0.521145      6.119030
  H      -3.652363     -4.737737      5.567950
  H      -4.223404     -3.415063      6.607880
  H      -5.003110     -5.012926      6.696800
  H      -5.878370     -4.734596      4.361788
  H      -6.438057     -3.420254      5.405257
  H      -4.478898     -4.271340      2.437096
  H      -3.499542     -2.585970      0.891205
  H      -3.451819     -0.171249      1.546540
  H      -2.739789     -0.294961      5.692567
  H      -5.334694     -1.165528      5.283235
  H      -2.442330      2.892181     -0.854911
  H      -3.556885      2.822351      0.534045
  H      -3.981423      3.788529     -0.894571
  H      -1.599573      4.366481      0.975005
  H      -2.040733      5.335654     -0.437029
  H      -3.429692      7.225872     -0.113537
  H      -5.050351      8.517162      1.257461
  H      -5.973560      7.527534      3.364428
  H      -2.616132      5.456147      4.851138
  H      -3.594576      4.003750      2.740631
  H     -11.133790     -1.996574      3.941558
  H     -11.249237     -1.887932      5.709988
  H     -11.315822     -3.480138      4.911680
  H      -8.935316     -3.221094      4.163872
  H      -9.050636     -3.110216      5.925816
  H      -8.452925     -1.217973      2.795267
  H      -7.427905      1.046983      2.713983
  H      -7.023552      2.309076      4.816459
  H      -7.241581      3.490307      9.115548
  H      -8.699630     -0.937769      7.088613
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814314902649
  N      -3.443466      1.048303      7.220941
  Mo     -4.469820      2.829265      6.706380
  N      -5.339943      3.977534      8.236543
  C      -4.707848      4.817344      9.212206
  C      -3.629592      3.954963      9.897329
  N      -2.861403      3.174044      8.905358
  C      -2.600324      1.795705      9.358116
  C      -2.413869      0.801722      8.211572
  C      -1.690692      3.918439      8.404368
  C      -1.420389      3.725960      6.893974
  N      -2.681984      3.765458      6.218554
  H      -1.409612      0.895856      7.764478
  H      -2.483117     -0.218104      8.629448
  H      -1.728606      1.747196     10.039607
  H      -3.486347      1.481464      9.925919
  H      -0.729580      4.515440      6.551561
  H      -0.933232      2.755433      6.707287
  H      -1.899237      4.986010      8.559431
  H      -0.782528      3.666696      8.983655
  H      -5.411402      5.200334      9.971012
  H      -4.250770      5.679739      8.701284
  H      -4.140837      3.249255     10.564895
  H      -2.970038      4.584247     10.520916
  C      -4.560249     -4.268427      5.959647
  C      -5.527304     -3.846296      4.845770
  C      -4.924475     -2.820150      3.919461
  C      -4.380990     -3.182932      2.680997
  C      -3.821747     -2.221384      1.831437
  C      -3.797009     -0.881481      2.210202
  C      -4.310262     -0.502144      3.459224
  C      -4.340389      0.950017      3.827387
  O      -4.554500      1.820539      2.976443
  N      -4.165770      1.272549      5.158953
  C      -3.420188      0.529628      6.005550
  C      -4.875170     -1.472500      4.297813
  C      -3.193965      3.427419     -0.221639
  C      -2.478512      4.659267      0.347442
  C      -3.379412      5.508766      1.209678
  C      -3.788911      6.787830      0.811190
  C      -4.680776      7.533039      1.590325
  C      -5.187781      7.004445      2.775992
  C      -4.766989      5.736781      3.202579
  C      -5.361938      5.124729      4.435286
  O      -6.575134      5.171079      4.650941
  N      -4.503985      4.472094      5.302418
  C      -3.157355      4.657855      5.368217
  C      -3.865792      5.002867      2.422184
  C     -10.836792     -2.497038      4.970959
  C      -9.306513     -2.607761      5.025856
  C      -8.639615     -1.254881      4.973927
  C      -8.289460     -0.674061      3.745532
  C      -7.719788      0.599257      3.688337
  C      -7.471781      1.307558      4.863215
  C      -7.815669      0.745992      6.101257
  C      -7.629425      1.498423      7.377109
  O      -8.367348      1.321257      8.355182
  N      -6.578050      2.401407      7.372972
  C      -6.482700      3.334746      8.344358
  C      -8.407779     -0.524582      6.142781
  H      -3.643756     -4.709227      5.540285
  H      -4.264303     -3.401605      6.569478
  H      -5.024024     -5.010140      6.625884
  H      -5.828948     -4.731341      4.264103
  H      -6.442804     -3.433953      5.297697
  H      -4.411718     -4.230539      2.370680
  H      -3.411909     -2.521777      0.865331
  H      -3.393981     -0.114415      1.547134
  H      -2.763664     -0.296111      5.696226
  H      -5.339605     -1.162686      5.236593
  H      -2.506177      2.824284     -0.832482
  H      -3.589021      2.790150      0.582665
  H      -4.040937      3.727915     -0.856317
  H      -1.612530      4.327619      0.944831
  H      -2.080228      5.272387     -0.475984
  H      -3.411894      7.202646     -0.127182
  H      -4.992006      8.525664      1.259145
  H      -5.911740      7.556639      3.377242
  H      -2.586291      5.430891      4.840000
  H      -3.604461      3.989598      2.737113
  H     -11.157177     -1.998998      4.044157
  H     -11.214594     -1.903478      5.815952
  H     -11.309306     -3.489625      5.008427
  H      -8.951899     -3.224545      4.184905
  H      -9.011472     -3.128442      5.950992
  H      -8.459923     -1.234466      2.822533
  H      -7.443218      1.034824      2.727447
  H      -7.032542      2.305343      4.821421
  H      -7.255467      3.518354      9.104621
  H      -8.683235     -0.939391      7.115448
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.814791709977
  N      -3.440370      1.040645      7.229594
  Mo     -4.446283      2.830531      6.730262
  N      -5.350701      3.999272      8.218301
  C      -4.720257      4.837211      9.195979
  C      -3.661045      3.958938      9.886539
  N      -2.897624      3.170180      8.890611
  C      -2.634946      1.795384      9.365647
  C      -2.424446      0.793388      8.231885
  C      -1.710534      3.912426      8.412480
  C      -1.403990      3.705434      6.913209
  N      -2.655018      3.745706      6.220717
  H      -1.413100      0.882854      7.799860
  H      -2.502142     -0.223321      8.656057
  H      -1.777231      1.764611     10.064346
  H      -3.529865      1.482161      9.919722
  H      -0.703074      4.488855      6.577577
  H      -0.918273      2.730842      6.745452
  H      -1.926203      4.980679      8.551506
  H      -0.821554      3.666881      9.022205
  H      -5.426109      5.231909      9.946481
  H      -4.246069      5.691536      8.687018
  H      -4.185385      3.256260     10.546850
  H      -2.992688      4.572464     10.515764
  C      -4.560693     -4.262026      5.936215
  C      -5.524536     -3.839157      4.819868
  C      -4.921047     -2.807416      3.900021
  C      -4.386607     -3.161248      2.654990
  C      -3.823852     -2.195361      1.812596
  C      -3.788475     -0.859296      2.204037
  C      -4.295548     -0.488493      3.458230
  C      -4.323658      0.962249      3.835000
  O      -4.537689      1.834681      2.985736
  N      -4.151112      1.278906      5.167390
  C      -3.410494      0.526766      6.011767
  C      -4.861885     -1.463699      4.290385
  C      -3.234875      3.427358     -0.243760
  C      -2.496479      4.644418      0.329018
  C      -3.379972      5.500063      1.203452
  C      -3.787324      6.781689      0.811832
  C      -4.666046      7.530023      1.602827
  C      -5.162761      7.001786      2.793091
  C      -4.743514      5.731447      3.212941
  C      -5.332204      5.118688      4.448560
  O      -6.543985      5.170333      4.670892
  N      -4.473942      4.462045      5.311857
  C      -3.124349      4.636585      5.366328
  C      -3.854469      4.994755      2.420793
  C     -10.825886     -2.508088      5.014130
  C      -9.294629     -2.615880      5.045167
  C      -8.631059     -1.261725      4.983868
  C      -8.278696     -0.688101      3.752982
  C      -7.708447      0.584682      3.690193
  C      -7.461750      1.299612      4.861112
  C      -7.810590      0.746421      6.101309
  C      -7.631827      1.507332      7.372360
  O      -8.377375      1.340573      8.346538
  N      -6.578462      2.409373      7.367133
  C      -6.496351      3.359044      8.322120
  C      -8.403300     -0.523784      6.149038
  H      -3.643420     -4.702246      5.517798
  H      -4.265855     -3.396657      6.548520
  H      -5.025844     -5.004954      6.600286
  H      -5.820665     -4.722261      4.232702
  H      -6.443170     -3.432308      5.270330
  H      -4.425663     -4.204914      2.332510
  H      -3.419274     -2.490073      0.842531
  H      -3.381716     -0.089170      1.546666
  H      -2.752228     -0.295157      5.697298
  H      -5.319382     -1.158912      5.234214
  H      -2.559048      2.815242     -0.859161
  H      -3.637601      2.793668      0.559762
  H      -4.079217      3.742444     -0.874676
  H      -1.633786      4.294035      0.920367
  H      -2.091822      5.256576     -0.491903
  H      -3.419496      7.196841     -0.130061
  H      -4.975575      8.525113      1.277545
  H      -5.877599      7.557787      3.401596
  H      -2.548473      5.398505      4.827856
  H      -3.594277      3.980176      2.731489
  H     -11.161685     -2.009896      4.092933
  H     -11.191040     -1.915530      5.865413
  H     -11.296387     -3.501336      5.058720
  H      -8.951376     -3.230856      4.198204
  H      -8.984763     -3.136234      5.965785
  H      -8.447974     -1.253696      2.832941
  H      -7.429343      1.014956      2.727536
  H      -7.019219      2.295675      4.813808
  H      -7.278062      3.557372      9.069448
  H      -8.682233     -0.931812      7.123627
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.815607541072
  N      -3.403953      1.020894      7.225673
  Mo     -4.401095      2.806979      6.740116
  N      -5.338375      3.989900      8.183452
  C      -4.711279      4.834701      9.156078
  C      -3.674270      3.944559      9.854534
  N      -2.909337      3.151961      8.854315
  C      -2.623818      1.784207      9.352014
  C      -2.384310      0.785353      8.226115
  C      -1.711857      3.899398      8.393590
  C      -1.376216      3.688125      6.904661
  N      -2.622243      3.726431      6.207844
  H      -1.374559      0.895743      7.795260
  H      -2.448477     -0.234617      8.644639
  H      -1.769058      1.787954     10.053654
  H      -3.514041      1.460625      9.906536
  H      -0.677434      4.475011      6.572535
  H      -0.884808      2.714969      6.750401
  H      -1.934899      4.966827      8.527424
  H      -0.842961      3.654241      9.031063
  H      -5.424988      5.241140      9.893171
  H      -4.221937      5.682030      8.649413
  H      -4.215164      3.240007     10.498867
  H      -2.994872      4.535507     10.493590
  C      -4.596948     -4.268908      5.996650
  C      -5.560459     -3.842680      4.880160
  C      -4.942110     -2.832275      3.946513
  C      -4.408066     -3.210036      2.707004
  C      -3.825401     -2.264393      1.857098
  C      -3.772171     -0.924034      2.231655
  C      -4.284124     -0.528097      3.476389
  C      -4.291679      0.926665      3.835519
  O      -4.485839      1.789011      2.972464
  N      -4.117686      1.252541      5.166898
  C      -3.372065      0.501951      6.005299
  C      -4.864503     -1.485593      4.320147
  C      -3.178627      3.576620     -0.329386
  C      -2.468130      4.781867      0.308307
  C      -3.387076      5.580475      1.202575
  C      -3.837680      6.854818      0.841683
  C      -4.744408      7.552697      1.648505
  C      -5.219274      6.983026      2.826094
  C      -4.752237      5.720430      3.220872
  C      -5.312154      5.076493      4.454991
  O      -6.522519      5.104364      4.689572
  N      -4.440851      4.432760      5.311663
  C      -3.089564      4.611937      5.352284
  C      -3.842133      5.030619      2.409405
  C     -10.868199     -2.504902      5.002855
  C      -9.339526     -2.623506      5.077424
  C      -8.654992     -1.281159      4.999522
  C      -8.268969     -0.739332      3.763718
  C      -7.670276      0.517779      3.687964
  C      -7.427424      1.253240      4.847624
  C      -7.816077      0.732836      6.089886
  C      -7.653738      1.529997      7.342233
  O      -8.446611      1.415737      8.288473
  N      -6.574994      2.399519      7.345646
  C      -6.501007      3.374566      8.274142
  C      -8.435475     -0.523241      6.154627
  H      -3.693005     -4.734265      5.576560
  H      -4.283703     -3.399651      6.593530
  H      -5.073747     -4.993052      6.673426
  H      -5.879450     -4.725761      4.305936
  H      -6.466595     -3.410431      5.333092
  H      -4.461108     -4.256433      2.395713
  H      -3.421702     -2.578790      0.892763
  H      -3.341598     -0.169730      1.571024
  H      -2.716441     -0.317896      5.682775
  H      -5.316202     -1.165259      5.261591
  H      -2.483750      2.997875     -0.955849
  H      -3.585495      2.907760      0.442825
  H      -4.016664      3.903508     -0.961283
  H      -1.607440      4.422928      0.896695
  H      -2.062130      5.437375     -0.477481
  H      -3.485030      7.303359     -0.090649
  H      -5.086979      8.544648      1.347717
  H      -5.949226      7.504398      3.446619
  H      -2.512680      5.363692      4.801595
  H      -3.534981      4.024126      2.699704
  H     -11.175793     -2.026075      4.061917
  H     -11.250070     -1.890067      5.830930
  H     -11.346527     -3.493622      5.059581
  H      -8.981103     -3.262135      4.254040
  H      -9.057423     -3.124068      6.017519
  H      -8.434278     -1.318637      2.851548
  H      -7.366774      0.924721      2.721901
  H      -6.961187      2.237739      4.790671
  H      -7.296417      3.612427      8.994467
  H      -8.746545     -0.900645      7.131870
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.815855786070
  N      -3.383645      1.023781      7.228391
  Mo     -4.386211      2.806094      6.748521
  N      -5.338591      3.987262      8.182253
  C      -4.717617      4.833264      9.157014
  C      -3.680033      3.944302      9.854040
  N      -2.913057      3.155725      8.850329
  C      -2.615411      1.791025      9.353412
  C      -2.363257      0.794278      8.229346
  C      -1.716005      3.911172      8.397171
  C      -1.368323      3.698651      6.912124
  N      -2.611768      3.731222      6.211248
  H      -1.353639      0.913016      7.800605
  H      -2.421455     -0.226403      8.646749
  H      -1.762312      1.807387     10.056606
  H      -3.503495      1.460187      9.906916
  H      -0.672127      4.489063      6.582874
  H      -0.871188      2.727821      6.762448
  H      -1.948270      4.977147      8.526770
  H      -0.852329      3.672892      9.044179
  H      -5.434985      5.234759      9.893417
  H      -4.230569      5.684172      8.654219
  H      -4.219200      3.236183     10.495874
  H      -2.999413      4.532990     10.493670
  C      -4.597658     -4.275935      6.008613
  C      -5.587319     -3.824584      4.925254
  C      -4.978346     -2.823307      3.975776
  C      -4.488207     -3.207088      2.719998
  C      -3.918523     -2.268640      1.853823
  C      -3.835583     -0.929738      2.227714
  C      -4.303316     -0.527562      3.487584
  C      -4.285175      0.928044      3.842424
  O      -4.472496      1.790372      2.978081
  N      -4.101155      1.254944      5.172512
  C      -3.350429      0.505709      6.007153
  C      -4.869453     -1.478511      4.348548
  C      -3.158550      3.594078     -0.342074
  C      -2.453318      4.792763      0.314479
  C      -3.382384      5.582061      1.206694
  C      -3.845861      6.850739      0.842872
  C      -4.761495      7.540220      1.647034
  C      -5.231756      6.967723      2.824754
  C      -4.752262      5.710497      3.222402
  C      -5.307076      5.065353      4.458167
  O      -6.517333      5.089770      4.694621
  N      -4.432851      4.428782      5.316803
  C      -3.081173      4.612516      5.353364
  C      -3.833591      5.028921      2.413672
  C     -10.844497     -2.522310      4.971220
  C      -9.315703     -2.632658      5.052659
  C      -8.636250     -1.287444      4.980730
  C      -8.250792     -0.739696      3.747176
  C      -7.653367      0.517976      3.677031
  C      -7.412409      1.249846      4.839639
  C      -7.801000      0.723349      6.079483
  C      -7.640393      1.517418      7.334629
  O      -8.434824      1.397919      8.279359
  N      -6.564683      2.389994      7.341838
  C      -6.498942      3.366957      8.268411
  C      -8.418314     -0.533943      6.139116
  H      -3.718730     -4.760043      5.557847
  H      -4.246509     -3.415391      6.596540
  H      -5.068489     -4.991365      6.698716
  H      -5.945008     -4.697877      4.359015
  H      -6.468389     -3.373995      5.408782
  H      -4.567027     -4.251905      2.408845
  H      -3.550913     -2.587125      0.876463
  H      -3.418039     -0.179810      1.554129
  H      -2.689217     -0.307493      5.679690
  H      -5.289827     -1.153875      5.302748
  H      -2.459024      3.021756     -0.969252
  H      -3.570706      2.917707      0.420637
  H      -3.991931      3.927759     -0.976443
  H      -1.598515      4.427965      0.907574
  H      -2.039616      5.456054     -0.460674
  H      -3.496135      7.301326     -0.089582
  H      -5.113893      8.528154      1.344345
  H      -5.967662      7.482822      3.443437
  H      -2.506778      5.363068      4.798635
  H      -3.515538      4.026343      2.705510
  H     -11.150450     -2.042809      4.030096
  H     -11.233705     -1.911883      5.799170
  H     -11.317178     -3.513964      5.023288
  H      -8.950397     -3.267506      4.229279
  H      -9.034420     -3.134477      5.992231
  H      -8.414191     -1.315654      2.832561
  H      -7.349948      0.929282      2.712737
  H      -6.948091      2.235395      4.787203
  H      -7.298653      3.604719      8.984107
  H      -8.728623     -0.915922      7.114792
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.816075892587
  N      -3.396852      1.016280      7.224663
  Mo     -4.391312      2.804083      6.752542
  N      -5.337503      3.993415      8.179198
  C      -4.709851      4.839728      9.148870
  C      -3.678122      3.943223      9.843607
  N      -2.921949      3.146854      8.836830
  C      -2.630837      1.782396      9.347232
  C      -2.377823      0.783299      8.226227
  C      -1.716765      3.892731      8.386103
  C      -1.370384      3.675813      6.901837
  N      -2.615255      3.717803      6.204320
  H      -1.367516      0.899483      7.798728
  H      -2.439931     -0.237190      8.643567
  H      -1.780473      1.799789     10.053511
  H      -3.522686      1.457249      9.898113
  H      -0.668937      4.460780      6.570830
  H      -0.880953      2.700887      6.753441
  H      -1.940377      4.960633      8.514870
  H      -0.857675      3.646382      9.035924
  H      -5.422606      5.246447      9.886930
  H      -4.219466      5.686654      8.642745
  H      -4.221924      3.240025     10.486930
  H      -2.988341      4.524346     10.479918
  C      -4.608775     -4.257651      5.999485
  C      -5.566923     -3.830764      4.878401
  C      -4.942536     -2.823336      3.945588
  C      -4.407945     -3.201369      2.706273
  C      -3.824850     -2.255649      1.857072
  C      -3.771732     -0.915303      2.231745
  C      -4.283015     -0.519292      3.476665
  C      -4.288847      0.934641      3.838353
  O      -4.481049      1.798790      2.977055
  N      -4.113335      1.255562      5.171103
  C      -3.364217      0.502182      6.002195
  C      -4.863027     -1.477139      4.320305
  C      -3.169628      3.593811     -0.343582
  C      -2.462651      4.791186      0.313428
  C      -3.389183      5.579699      1.208996
  C      -3.846072      6.852336      0.850898
  C      -4.757375      7.543470      1.658679
  C      -5.229208      6.968970      2.834606
  C      -4.756619      5.707161      3.226138
  C      -5.310168      5.061196      4.462140
  O      -6.519260      5.091893      4.704041
  N      -4.434468      4.422842      5.317700
  C      -3.080693      4.598966      5.344598
  C      -3.842594      5.023716      2.414051
  C     -10.871849     -2.507684      5.000636
  C      -9.344524     -2.627823      5.094011
  C      -8.654053     -1.288810      5.011630
  C      -8.260247     -0.756030      3.774097
  C      -7.655002      0.497158      3.693531
  C      -7.414693      1.240005      4.849371
  C      -7.811655      0.728236      6.092828
  C      -7.654233      1.538241      7.338789
  O      -8.458879      1.436442      8.277206
  N      -6.571799      2.401082      7.344582
  C      -6.504289      3.385221      8.263448
  C      -8.435914     -0.524860      6.163212
  H      -3.705516     -4.728282      5.584009
  H      -4.295397     -3.386951      6.593963
  H      -5.091501     -4.977506      6.676598
  H      -5.888320     -4.713825      4.305542
  H      -6.472857     -3.393186      5.327003
  H      -4.462688     -4.247631      2.394820
  H      -3.423045     -2.569726      0.891804
  H      -3.341539     -0.160786      1.571165
  H      -2.705937     -0.311990      5.671619
  H      -5.314416     -1.157607      5.262047
  H      -2.472384      3.023544     -0.975100
  H      -3.578576      2.915159      0.418651
  H      -4.005406      3.929761     -0.973622
  H      -1.605596      4.425911      0.902916
  H      -2.051705      5.456013     -0.461901
  H      -3.494507      7.304754     -0.079981
  H      -5.104827      8.534506      1.360339
  H      -5.961115      7.485669      3.456766
  H      -2.503825      5.341202      4.781574
  H      -3.530045      4.018064      2.701533
  H     -11.167533     -2.036632      4.051981
  H     -11.262956     -1.885638      5.818991
  H     -11.351447     -3.495562      5.060340
  H      -8.978959     -3.274988      4.280345
  H      -9.073013     -3.120936      6.040935
  H      -8.423955     -1.339868      2.864551
  H      -7.345825      0.896873      2.726151
  H      -6.945338      2.222593      4.789327
  H      -7.306330      3.635055      8.972334
  H      -8.753583     -0.894414      7.141256
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.816262769313
  N      -3.407399      1.010210      7.224026
  Mo     -4.394371      2.802415      6.756245
  N      -5.335242      3.998959      8.176252
  C      -4.702832      4.845916      9.141925
  C      -3.675317      3.943698      9.835647
  N      -2.928194      3.140127      8.826375
  C      -2.641447      1.776287      9.343665
  C      -2.388736      0.774448      8.225301
  C      -1.716408      3.878975      8.377603
  C      -1.370614      3.657678      6.894277
  N      -2.616705      3.706525      6.199457
  H      -1.377930      0.887803      7.798528
  H      -2.453379     -0.245664      8.643204
  H      -1.793190      1.794922     10.052191
  H      -3.536126      1.455683      9.892829
  H      -0.664631      4.437934      6.561882
  H      -0.887087      2.679655      6.746417
  H      -1.934109      4.948286      8.504240
  H      -0.860809      3.628099      9.029976
  H      -5.411792      5.257392      9.880937
  H      -4.209711      5.689184      8.632427
  H      -4.221928      3.245282     10.481827
  H      -2.978582      4.520144     10.468170
  C      -4.628069     -4.242235      5.985728
  C      -5.549117     -3.838206      4.825687
  C      -4.907185     -2.823824      3.912720
  C      -4.327607     -3.194498      2.691742
  C      -3.729442     -2.240802      1.861783
  C      -3.705080     -0.899928      2.237931
  C      -4.260313     -0.511810      3.466573
  C      -4.290978      0.940030      3.835749
  O      -4.491172      1.806504      2.978640
  N      -4.126426      1.254816      5.171508
  C      -3.376964      0.498389      6.000757
  C      -4.855796     -1.477022      4.290375
  C      -3.190590      3.584394     -0.339779
  C      -2.477382      4.779347      0.313798
  C      -3.396807      5.572304      1.212372
  C      -3.845298      6.849039      0.857442
  C      -4.749352      7.545455      1.668704
  C      -5.222421      6.972193      2.844958
  C      -4.758741      5.706006      3.232585
  C      -5.312335      5.061634      4.469520
  O      -6.520925      5.095650      4.713727
  N      -4.435247      4.420281      5.321503
  C      -3.079855      4.589818      5.340524
  C      -3.851923      5.017306      2.417228
  C     -10.893693     -2.495975      5.028470
  C      -9.367508     -2.623277      5.130734
  C      -8.669737     -1.288654      5.038286
  C      -8.274036     -0.767308      3.796522
  C      -7.666035      0.483975      3.705382
  C      -7.424771      1.236073      4.854979
  C      -7.822852      0.735430      6.102687
  C      -7.665104      1.557165      7.341131
  O      -8.474109      1.468854      8.277043
  N      -6.577541      2.412950      7.344056
  C      -6.508665      3.403411      8.256160
  C      -8.449584     -0.515713      6.183378
  H      -3.700883     -4.698445      5.608767
  H      -4.353866     -3.362938      6.587115
  H      -5.123976     -4.967342      6.647465
  H      -5.831124     -4.730327      4.246051
  H      -6.480087     -3.414999      5.235280
  H      -4.358520     -4.241490      2.379492
  H      -3.292363     -2.549270      0.910126
  H      -3.262115     -0.140374      1.591493
  H      -2.720317     -0.316040      5.667654
  H      -5.337811     -1.163268      5.218856
  H      -2.498343      3.013063     -0.975772
  H      -3.596911      2.905961      0.423989
  H      -4.028897      3.923799     -0.964818
  H      -1.619027      4.411459      0.899836
  H      -2.067628      5.442309     -0.463830
  H      -3.492416      7.300584     -0.073358
  H      -5.090739      8.539301      1.372637
  H      -5.948891      7.492789      3.470346
  H      -2.501845      5.327584      4.773131
  H      -3.548090      4.007899      2.701361
  H     -11.181965     -2.033166      4.073466
  H     -11.286101     -1.863798      5.838360
  H     -11.378588     -3.480805      5.095559
  H      -9.001893     -3.281125      4.325738
  H      -9.103493     -3.107778      6.084151
  H      -8.439041     -1.358182      2.891759
  H      -7.355914      0.874585      2.734633
  H      -6.954479      2.217615      4.787148
  H      -7.313748      3.664831      8.957292
  H      -8.768719     -0.876377      7.164238
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.816467044000
  N      -3.391930      1.013520      7.226733
  Mo     -4.388666      2.807389      6.775879
  N      -5.325291      3.993046      8.205681
  C      -4.692477      4.832329      9.178037
  C      -3.657120      3.925938      9.854953
  N      -2.918299      3.133220      8.829673
  C      -2.622137      1.769824      9.345003
  C      -2.367921      0.773779      8.222529
  C      -1.707721      3.881804      8.382729
  C      -1.368173      3.671231      6.895628
  N      -2.618987      3.718387      6.207690
  H      -1.358562      0.892816      7.794482
  H      -2.426713     -0.248764      8.635081
  H      -1.773832      1.791916     10.053115
  H      -3.515980      1.443480      9.892815
  H      -0.666977      4.456805      6.565709
  H      -0.879940      2.696923      6.735975
  H      -1.929447      4.949330      8.515851
  H      -0.848978      3.630562      9.030363
  H      -5.396719      5.231282      9.928048
  H      -4.207747      5.683565      8.673905
  H      -4.195475      3.220659     10.500853
  H      -2.956033      4.498373     10.485210
  C      -4.615819     -4.210908      5.990516
  C      -5.532089     -3.824448      4.820952
  C      -4.898963     -2.804429      3.908849
  C      -4.319532     -3.167470      2.686678
  C      -3.734204     -2.205672      1.855801
  C      -3.718884     -0.865994      2.235455
  C      -4.268288     -0.486240      3.469117
  C      -4.300444      0.963612      3.847326
  O      -4.512926      1.837561      3.000755
  N      -4.128463      1.270521      5.184916
  C      -3.370798      0.511032      6.002118
  C      -4.856802     -1.457415      4.290416
  C      -3.208447      3.525470     -0.320692
  C      -2.491444      4.712171      0.339164
  C      -3.410321      5.517241      1.225465
  C      -3.862817      6.787607      0.849068
  C      -4.768787      7.494039      1.648733
  C      -5.241632      6.936044      2.833630
  C      -4.776909      5.676347      3.239403
  C      -5.330677      5.046994      4.483582
  O      -6.540668      5.075198      4.723809
  N      -4.446101      4.420850      5.339883
  C      -3.090673      4.596749      5.346175
  C      -3.866397      4.978964      2.436981
  C     -10.881981     -2.481427      4.970840
  C      -9.358005     -2.603175      5.106637
  C      -8.665034     -1.265327      5.021602
  C      -8.284636     -0.731444      3.780161
  C      -7.689065      0.526900      3.691517
  C      -7.445318      1.271976      4.845356
  C      -7.823049      0.756692      6.093987
  C      -7.656110      1.566093      7.339587
  O      -8.454600      1.467289      8.282494
  N      -6.570245      2.422910      7.347174
  C      -6.503680      3.407386      8.267405
  C      -8.438290     -0.500373      6.169586
  H      -3.677232     -4.652878      5.625288
  H      -4.361214     -3.324747      6.590722
  H      -5.105896     -4.941225      6.650566
  H      -5.795348     -4.724334      4.243797
  H      -6.473187     -3.412308      5.218151
  H      -4.341119     -4.214841      2.374895
  H      -3.297236     -2.507079      0.901854
  H      -3.289545     -0.100793      1.586856
  H      -2.711212     -0.295211      5.654446
  H      -5.335784     -1.150480      5.222485
  H      -2.517684      2.952436     -0.956581
  H      -3.621858      2.846485      0.438938
  H      -4.041709      3.875937     -0.947268
  H      -1.644068      4.335173      0.935387
  H      -2.066628      5.369592     -0.435437
  H      -3.509240      7.225610     -0.087904
  H      -5.114356      8.481339      1.335910
  H      -5.970850      7.461404      3.452151
  H      -2.521840      5.334955      4.770776
  H      -3.567024      3.971011      2.732587
  H     -11.151337     -2.025661      4.006865
  H     -11.295311     -1.846311      5.767753
  H     -11.364383     -3.467960      5.032268
  H      -8.973436     -3.265407      4.314301
  H      -9.112826     -3.081213      6.068271
  H      -8.451506     -1.317705      2.872698
  H      -7.391077      0.926126      2.720815
  H      -6.989435      2.260442      4.781221
  H      -7.315830      3.670877      8.959469
  H      -8.741593     -0.874191      7.150498
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.816600635138
  N      -3.384471      1.019987      7.233048
  Mo     -4.378834      2.809230      6.773844
  N      -5.328317      3.997036      8.192643
  C      -4.702484      4.840876      9.164794
  C      -3.669486      3.937961      9.850828
  N      -2.921101      3.145485      8.831802
  C      -2.618216      1.784379      9.350271
  C      -2.359496      0.786988      8.229115
  C      -1.713048      3.900298      8.390555
  C      -1.361980      3.684694      6.907410
  N      -2.608698      3.724127      6.211371
  H      -1.350502      0.910483      7.801390
  H      -2.413155     -0.234934      8.643650
  H      -1.769266      1.812486     10.057260
  H      -3.509187      1.453967      9.900229
  H      -0.661717      4.472461      6.580637
  H      -0.868103      2.712343      6.753412
  H      -1.943852      4.966751      8.516584
  H      -0.856864      3.658840      9.045193
  H      -5.411130      5.242982      9.908961
  H      -4.215314      5.690069      8.659522
  H      -4.209847      3.231974     10.494178
  H      -2.975089      4.513924     10.485314
  C      -4.624627     -4.244393      5.979151
  C      -5.564578     -3.821583      4.841677
  C      -4.933016     -2.806809      3.922265
  C      -4.378958     -3.174814      2.689838
  C      -3.793921     -2.219152      1.851576
  C      -3.755607     -0.880454      2.233206
  C      -4.281762     -0.495624      3.475390
  C      -4.296391      0.955284      3.850781
  O      -4.500445      1.829517      3.002247
  N      -4.122735      1.264772      5.187016
  C      -3.366051      0.507240      6.011643
  C      -4.867459     -1.461200      4.305337
  C      -3.203063      3.527541     -0.307880
  C      -2.486829      4.722539      0.337307
  C      -3.402749      5.529351      1.225034
  C      -3.858369      6.798461      0.848142
  C      -4.763725      7.504129      1.649174
  C      -5.233427      6.946054      2.835474
  C      -4.764832      5.687881      3.242058
  C      -5.319036      5.056774      4.485039
  O      -6.529534      5.083739      4.723271
  N      -4.435744      4.427883      5.340486
  C      -3.080951      4.606291      5.353611
  C      -3.854302      4.992127      2.438563
  C     -10.858070     -2.500419      4.976576
  C      -9.331507     -2.616929      5.084895
  C      -8.647231     -1.274253      5.003909
  C      -8.276248     -0.731409      3.763646
  C      -7.685873      0.529718      3.679113
  C      -7.437691      1.268311      4.836018
  C      -7.807232      0.745085      6.083607
  C      -7.637471      1.546313      7.333371
  O      -8.427025      1.435978      8.282416
  N      -6.558688      2.413227      7.338374
  C      -6.499827      3.398740      8.256880
  C      -8.417669     -0.514879      6.154968
  H      -3.707640     -4.703494      5.581489
  H      -4.331384     -3.372289      6.582020
  H      -5.112432     -4.971195      6.644712
  H      -5.866808     -4.707446      4.261986
  H      -6.483142     -3.391978      5.271294
  H      -4.420197     -4.220838      2.375500
  H      -3.376472     -2.524135      0.890070
  H      -3.327527     -0.119344      1.578796
  H      -2.705401     -0.301347      5.671344
  H      -5.331665     -1.149774      5.243438
  H      -2.512419      2.948833     -0.938755
  H      -3.613751      2.856288      0.459986
  H      -4.038430      3.868969     -0.936706
  H      -1.633436      4.353636      0.930179
  H      -2.070652      5.376196     -0.445087
  H      -3.508253      7.235899     -0.090380
  H      -5.111624      8.490521      1.336145
  H      -5.963299      7.470030      3.454383
  H      -2.512038      5.351393      4.787113
  H      -3.550780      3.985740      2.735453
  H     -11.145782     -2.034313      4.022886
  H     -11.259932     -1.876219      5.787844
  H     -11.335706     -3.489485      5.034511
  H      -8.956616     -3.267446      4.278452
  H      -9.067677     -3.105275      6.036466
  H      -8.445884     -1.313237      2.853848
  H      -7.394252      0.935515      2.709268
  H      -6.983569      2.257840      4.774818
  H      -7.313364      3.656905      8.949562
  H      -8.714054     -0.895604      7.135337
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.816671908024
  N      -3.390776      1.022156      7.235638
  Mo     -4.377033      2.813297      6.775868
  N      -5.328551      4.002908      8.191630
  C      -4.700582      4.846593      9.163116
  C      -3.673820      3.940245      9.853230
  N      -2.921519      3.147587      8.836871
  C      -2.623681      1.784768      9.354254
  C      -2.368579      0.785726      8.233485
  C      -1.712823      3.902144      8.395110
  C      -1.362135      3.690521      6.910894
  N      -2.607871      3.728746      6.212851
  H      -1.358736      0.906458      7.806509
  H      -2.424709     -0.235774      8.648659
  H      -1.774956      1.808875     10.061410
  H      -3.515674      1.457290      9.904071
  H      -0.662680      4.479973      6.586310
  H      -0.866454      2.719457      6.754454
  H      -1.942033      4.968463      8.524480
  H      -0.855914      3.658058      9.047515
  H      -5.407999      5.255914      9.904396
  H      -4.206784      5.690592      8.655576
  H      -4.220493      3.234212     10.491036
  H      -2.983051      4.513137     10.494726
  C      -4.617923     -4.266148      5.965421
  C      -5.562609     -3.828895      4.837689
  C      -4.930141     -2.811247      3.921699
  C      -4.370536     -3.178472      2.691555
  C      -3.780453     -2.222709      1.856982
  C      -3.743799     -0.884175      2.239621
  C      -4.277886     -0.499730      3.478360
  C      -4.296117      0.951645      3.852349
  O      -4.501095      1.824499      3.002470
  N      -4.122238      1.264260      5.187292
  C      -3.375044      0.503618      6.016768
  C      -4.867192     -1.465534      4.305591
  C      -3.211587      3.511590     -0.297108
  C      -2.497005      4.718597      0.327272
  C      -3.408084      5.529109      1.216792
  C      -3.863619      6.798404      0.840382
  C      -4.765974      7.505440      1.643552
  C      -5.233105      6.948282      2.831509
  C      -4.763077      5.690728      3.238653
  C      -5.316518      5.059489      4.482036
  O      -6.527127      5.084817      4.719641
  N      -4.433081      4.432043      5.337934
  C      -3.079883      4.611432      5.354934
  C      -3.855480      4.994074      2.432597
  C     -10.854662     -2.493012      4.980239
  C      -9.326821     -2.608655      5.071740
  C      -8.647627     -1.263045      4.996711
  C      -8.282608     -0.711528      3.758571
  C      -7.693106      0.550629      3.679887
  C      -7.439990      1.280577      4.840955
  C      -7.804988      0.749839      6.086490
  C      -7.630439      1.540170      7.341259
  O      -8.411279      1.420709      8.296279
  N      -6.555041      2.412418      7.343911
  C      -6.496039      3.397316      8.263160
  C      -8.414916     -0.510958      6.151653
  H      -3.705450     -4.725580      5.557748
  H      -4.315948     -3.401360      6.574621
  H      -5.104448     -4.996902      6.627620
  H      -5.873376     -4.708046      4.252297
  H      -6.475876     -3.398070      5.277007
  H      -4.410537     -4.224120      2.375793
  H      -3.357099     -2.527175      0.897922
  H      -3.310450     -0.123451      1.588252
  H      -2.721710     -0.313966      5.683752
  H      -5.336948     -1.154273      5.241132
  H      -2.520262      2.924755     -0.919731
  H      -3.619822      2.851282      0.481585
  H      -4.048882      3.839928     -0.930242
  H      -1.635176      4.361636      0.915498
  H      -2.092820      5.366274     -0.466311
  H      -3.516406      7.234685     -0.099756
  H      -5.113475      8.492052      1.330950
  H      -5.961472      7.472635      3.451798
  H      -2.510512      5.359080      4.792302
  H      -3.549423      3.989085      2.731005
  H     -11.152771     -2.018091      4.034148
  H     -11.248262     -1.876532      5.801386
  H     -11.331349     -3.482819      5.033694
  H      -8.958319     -3.250223      4.255334
  H      -9.052964     -3.105531      6.016168
  H      -8.456124     -1.287502      2.845759
  H      -7.404906      0.962820      2.711746
  H      -6.983852      2.269623      4.784274
  H      -7.307686      3.653421      8.958790
  H      -8.706720     -0.898774      7.130684
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.816891698636
  N      -3.386686      1.010792      7.234131
  Mo     -4.371278      2.805688      6.781404
  N      -5.323626      3.997831      8.191362
  C      -4.696003      4.841336      9.162742
  C      -3.669453      3.931790      9.848147
  N      -2.926101      3.134114      8.826260
  C      -2.629134      1.771919      9.351090
  C      -2.366591      0.772391      8.233187
  C      -1.710480      3.884847      8.389118
  C      -1.356144      3.670472      6.906963
  N      -2.602324      3.715097      6.210648
  H      -1.355320      0.893675      7.809989
  H      -2.424344     -0.249792      8.646709
  H      -1.785615      1.801375     10.063823
  H      -3.524965      1.445496      9.895318
  H      -0.652987      4.456834      6.582949
  H      -0.864655      2.697218      6.750882
  H      -1.937383      4.951943      8.515607
  H      -0.859177      3.638355      9.047522
  H      -5.403010      5.246884      9.906454
  H      -4.204079      5.687818      8.657445
  H      -4.215031      3.228855     10.490209
  H      -2.969969      4.500646     10.483223
  C      -4.595464     -4.221606      6.008665
  C      -5.532936     -3.830979      4.857840
  C      -4.914163     -2.813037      3.933185
  C      -4.360314     -3.179457      2.700453
  C      -3.787375     -2.220571      1.857282
  C      -3.758585     -0.880897      2.236040
  C      -4.282525     -0.497809      3.479439
  C      -4.301144      0.953258      3.854090
  O      -4.508537      1.827431      3.006375
  N      -4.123469      1.263105      5.189893
  C      -3.371031      0.499563      6.012308
  C      -4.860041     -1.465504      4.312498
  C      -3.238468      3.537186     -0.325678
  C      -2.508729      4.719853      0.326690
  C      -3.413774      5.528436      1.223598
  C      -3.868330      6.799881      0.852538
  C      -4.766230      7.506076      1.661231
  C      -5.230118      6.945643      2.849047
  C      -4.762562      5.685138      3.249634
  C      -5.312978      5.052173      4.493628
  O      -6.522963      5.078348      4.734810
  N      -4.426809      4.422034      5.344790
  C      -3.072161      4.597744      5.352101
  C      -3.858889      4.989472      2.438462
  C     -10.866866     -2.480250      4.944865
  C      -9.343045     -2.604121      5.080851
  C      -8.651752     -1.265096      5.000237
  C      -8.272970     -0.727210      3.760029
  C      -7.676358      0.531143      3.674324
  C      -7.430077      1.271142      4.830733
  C      -7.806970      0.752974      6.078134
  C      -7.638605      1.555173      7.326671
  O      -8.431673      1.450995      8.273578
  N      -6.556029      2.417221      7.334710
  C      -6.499184      3.407011      8.249610
  C      -8.423602     -0.503978      6.149929
  H      -3.665052     -4.665184      5.624824
  H      -4.326072     -3.337059      6.605095
  H      -5.074000     -4.951552      6.677493
  H      -5.810682     -4.729222      4.284841
  H      -6.464533     -3.416196      5.273977
  H      -4.393004     -4.226847      2.389706
  H      -3.370039     -2.523929      0.895227
  H      -3.340005     -0.117717      1.578180
  H      -2.716492     -0.311972      5.667243
  H      -5.324080     -1.155714      5.251238
  H      -2.556279      2.958793     -0.965949
  H      -3.650667      2.862007      0.438052
  H      -4.074292      3.892062     -0.946381
  H      -1.657561      4.337687      0.914385
  H      -2.088300      5.375485     -0.451892
  H      -3.522748      7.238484     -0.087118
  H      -5.113473      8.494136      1.352889
  H      -5.954933      7.468882      3.474460
  H      -2.503369      5.341114      4.783907
  H      -3.556503      3.981365      2.730100
  H     -11.135549     -2.021059      3.982328
  H     -11.279545     -1.846857      5.743444
  H     -11.350949     -3.466242      5.002682
  H      -8.957720     -3.263780      4.286806
  H      -9.098751     -3.085271      6.041300
  H      -8.441415     -1.310736      2.851048
  H      -7.377892      0.932442      2.704763
  H      -6.970932      2.258450      4.769570
  H      -7.317695      3.675562      8.932183
  H      -8.725374     -0.881418      7.129988
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.817313377864
  N      -3.391286      0.996759      7.231491
  Mo     -4.362795      2.798572      6.791358
  N      -5.320254      4.003730      8.180887
  C      -4.687955      4.846623      9.149200
  C      -3.671456      3.926776      9.833759
  N      -2.939862      3.119062      8.807415
  C      -2.649660      1.757918      9.346650
  C      -2.378257      0.753913      8.235964
  C      -1.711621      3.860979      8.379563
  C      -1.349352      3.641966      6.901046
  N      -2.594207      3.695261      6.203273
  H      -1.363554      0.871925      7.820136
  H      -2.442678     -0.267687      8.650060
  H      -1.814432      1.794054     10.068121
  H      -3.552482      1.437377      9.882682
  H      -0.639894      4.423610      6.579338
  H      -0.863744      2.665302      6.747885
  H      -1.932424      4.929665      8.502556
  H      -0.870737      3.607904      9.048166
  H      -5.391624      5.258583      9.892558
  H      -4.189301      5.688293      8.642558
  H      -4.223849      3.229933     10.476533
  H      -2.960696      4.484266     10.465850
  C      -4.586313     -4.179447      6.037079
  C      -5.503369     -3.836081      4.855059
  C      -4.889621     -2.815418      3.929974
  C      -4.325008     -3.178594      2.701271
  C      -3.759122     -2.214928      1.858655
  C      -3.745727     -0.874403      2.235359
  C      -4.278468     -0.494850      3.475944
  C      -4.305400      0.955327      3.853729
  O      -4.517716      1.830683      3.008537
  N      -4.125544      1.260883      5.190153
  C      -3.376699      0.489226      6.008460
  C      -4.851764     -1.466634      4.306845
  C      -3.255043      3.557433     -0.341772
  C      -2.520740      4.732033      0.320163
  C      -3.422440      5.534818      1.225620
  C      -3.879025      6.808061      0.863317
  C      -4.773180      7.509765      1.680043
  C      -5.231166      6.942805      2.866993
  C      -4.762297      5.679795      3.258342
  C      -5.306664      5.041372      4.502491
  O      -6.515289      5.069993      4.750702
  N      -4.416697      4.409000      5.347160
  C      -3.060250      4.577131      5.342188
  C      -3.862188      4.988843      2.439364
  C     -10.883454     -2.465200      4.936376
  C      -9.363374     -2.598524      5.101684
  C      -8.660317     -1.266058      5.014828
  C      -8.269357     -0.741741      3.772418
  C      -7.663286      0.511514      3.679591
  C      -7.420126      1.260263      4.831157
  C      -7.808088      0.755154      6.080527
  C      -7.642128      1.568004      7.322536
  O      -8.442256      1.476845      8.265253
  N      -6.554549      2.422969      7.330510
  C      -6.501061      3.423063      8.234274
  C      -8.433779     -0.496838      6.159289
  H      -3.633840     -4.602725      5.685882
  H      -4.358278     -3.276736      6.623814
  H      -5.061744     -4.910874      6.706463
  H      -5.740168     -4.751265      4.290584
  H      -6.457302     -3.441037      5.239208
  H      -4.344331     -4.227122      2.393313
  H      -3.334221     -2.515416      0.899003
  H      -3.331976     -0.108105      1.578206
  H      -2.726931     -0.322976      5.656684
  H      -5.322803     -1.160232      5.243191
  H      -2.577446      2.986559     -0.993537
  H      -3.662278      2.873403      0.416654
  H      -4.094769      3.920626     -0.952260
  H      -1.669537      4.342357      0.902797
  H      -2.100037      5.393686     -0.453183
  H      -3.537325      7.251709     -0.075388
  H      -5.121991      8.499467      1.378800
  H      -5.952806      7.462339      3.499150
  H      -2.489983      5.312343      4.765437
  H      -3.557547      3.979437      2.724090
  H     -11.131174     -2.017592      3.962808
  H     -11.305867     -1.817795      5.718457
  H     -11.375873     -3.446775      4.998901
  H      -8.969406     -3.272487      4.323960
  H      -9.140001     -3.067821      6.072942
  H      -8.436170     -1.331798      2.867333
  H      -7.355621      0.902066      2.708526
  H      -6.954623      2.244128      4.764972
  H      -7.325076      3.707330      8.903651
  H      -8.744240     -0.863961      7.140538
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.817754977565
  N      -3.401051      0.987019      7.232510
  Mo     -4.353661      2.795143      6.803567
  N      -5.320716      4.022161      8.162048
  C      -4.681403      4.864686      9.126114
  C      -3.681010      3.932732      9.816581
  N      -2.958118      3.112333      8.790351
  C      -2.677717      1.752838      9.347079
  C      -2.398650      0.740451      8.246452
  C      -1.716809      3.844227      8.372313
  C      -1.343996      3.618474      6.898283
  N      -2.585528      3.676824      6.194771
  H      -1.379368      0.851888      7.839977
  H      -2.472592     -0.278855      8.664367
  H      -1.851436      1.795731     10.077760
  H      -3.588356      1.440962      9.874847
  H      -0.628396      4.395672      6.579383
  H      -0.862679      2.638731      6.751175
  H      -1.931314      4.914649      8.490326
  H      -0.887397      3.585399      9.052336
  H      -5.380661      5.291005      9.865549
  H      -4.170090      5.695848      8.614960
  H      -4.245851      3.243611     10.456773
  H      -2.961909      4.477181     10.450277
  C      -4.616747     -4.165454      6.027827
  C      -5.493354     -3.842551      4.809907
  C      -4.860058     -2.816958      3.903277
  C      -4.258289     -3.174272      2.690557
  C      -3.675807     -2.205210      1.865630
  C      -3.683212     -0.864905      2.244015
  C      -4.253845     -0.491375      3.469450
  C      -4.299914      0.957285      3.852707
  O      -4.519394      1.832711      3.009395
  N      -4.124253      1.259015      5.189795
  C      -3.386279      0.477726      6.010357
  C      -4.842228     -1.468596      4.282951
  C      -3.274168      3.559767     -0.345329
  C      -2.540070      4.741474      0.304328
  C      -3.435216      5.540445      1.219944
  C      -3.887983      6.818484      0.870552
  C      -4.774416      7.517575      1.698005
  C      -5.227706      6.943443      2.883160
  C      -4.761736      5.675499      3.262263
  C      -5.299675      5.031216      4.506589
  O      -6.506924      5.061774      4.761854
  N      -4.406120      4.397069      5.344881
  C      -3.048151      4.556202      5.329179
  C      -3.870024      4.987012      2.432223
  C     -10.899852     -2.451364      4.970711
  C      -9.379832     -2.594877      5.128125
  C      -8.668686     -1.266953      5.036759
  C      -8.273573     -0.749982      3.792589
  C      -7.659157      0.498805      3.695320
  C      -7.412513      1.250745      4.843982
  C      -7.805144      0.753503      6.094994
  C      -7.637191      1.572133      7.332702
  O      -8.435691      1.485590      8.277456
  N      -6.549811      2.427551      7.334179
  C      -6.501287      3.441002      8.222254
  C      -8.438347     -0.494535      6.178392
  H      -3.644980     -4.575007      5.715231
  H      -4.425415     -3.256298      6.617691
  H      -5.105486     -4.901061      6.682877
  H      -5.694842     -4.763725      4.241600
  H      -6.467098     -3.460243      5.155522
  H      -4.261118     -4.222409      2.380712
  H      -3.221759     -2.501105      0.917967
  H      -3.254815     -0.095415      1.599926
  H      -2.743577     -0.341597      5.662847
  H      -5.339842     -1.166901      5.207105
  H      -2.599077      2.988854     -0.999670
  H      -3.672227      2.877575      0.419487
  H      -4.120533      3.915641     -0.950882
  H      -1.678096      4.359809      0.876472
  H      -2.134317      5.404260     -0.475982
  H      -3.549935      7.267909     -0.066725
  H      -5.120427      8.511239      1.406739
  H      -5.943156      7.461232      3.523732
  H      -2.475378      5.281979      4.743293
  H      -3.566481      3.974986      2.708356
  H     -11.149477     -2.002529      3.998184
  H     -11.313525     -1.800473      5.754574
  H     -11.398929     -3.429352      5.036431
  H      -8.994393     -3.271741      4.348662
  H      -9.154434     -3.065088      6.098402
  H      -8.443928     -1.342394      2.889693
  H      -7.348080      0.883449      2.722963
  H      -6.940218      2.231019      4.774202
  H      -7.327957      3.737204      8.883200
  H      -8.752122     -0.855736      7.160778
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818129225703
  N      -3.380719      0.980560      7.240470
  Mo     -4.329084      2.789785      6.823948
  N      -5.321820      4.032595      8.151891
  C      -4.682981      4.870003      9.122356
  C      -3.685183      3.935066      9.814496
  N      -2.962421      3.111233      8.786280
  C      -2.679092      1.754561      9.357443
  C      -2.388225      0.735712      8.265049
  C      -1.716285      3.846802      8.376004
  C      -1.330602      3.618025      6.906140
  N      -2.567744      3.668389      6.192868
  H      -1.364524      0.845055      7.868651
  H      -2.467067     -0.281528      8.686695
  H      -1.861782      1.810233     10.096821
  H      -3.594669      1.443051      9.876870
  H      -0.615786      4.397868      6.591747
  H      -0.843584      2.640083      6.764846
  H      -1.937906      4.916398      8.487532
  H      -0.894672      3.593440      9.067202
  H      -5.382695      5.295475      9.861936
  H      -4.169261      5.701996      8.615039
  H      -4.252686      3.246011     10.452376
  H      -2.963413      4.474409     10.449480
  C      -4.614554     -4.144993      6.063890
  C      -5.496943     -3.839070      4.846017
  C      -4.875542     -2.815725      3.928463
  C      -4.300714     -3.175653      2.703563
  C      -3.731365     -2.209146      1.866572
  C      -3.723810     -0.869333      2.246007
  C      -4.265860     -0.493099      3.483638
  C      -4.294486      0.956776      3.865368
  O      -4.514647      1.831986      3.021757
  N      -4.100030      1.260260      5.198944
  C      -3.365292      0.472002      6.018039
  C      -4.843916     -1.467437      4.307848
  C      -3.294513      3.568526     -0.365123
  C      -2.558046      4.744381      0.292532
  C      -3.450969      5.536463      1.216230
  C      -3.910877      6.814059      0.874560
  C      -4.795013      7.506178      1.710189
  C      -5.238987      6.925340      2.895540
  C      -4.766676      5.657440      3.266623
  C      -5.294418      5.007140      4.512720
  O      -6.500695      5.031589      4.773887
  N      -4.393479      4.378676      5.345977
  C      -3.035329      4.536407      5.318512
  C      -3.876687      4.976168      2.428506
  C     -10.885181     -2.434313      4.920770
  C      -9.366489     -2.586335      5.083293
  C      -8.649098     -1.260830      5.007983
  C      -8.250537     -0.732184      3.769732
  C      -7.632832      0.515831      3.686161
  C      -7.386323      1.255016      4.843055
  C      -7.780559      0.745900      6.088552
  C      -7.613544      1.552372      7.333901
  O      -8.406990      1.452029      8.281329
  N      -6.530905      2.415318      7.339269
  C      -6.495849      3.437298      8.216472
  C      -8.417097     -0.501608      6.158153
  H      -3.639481     -4.547743      5.752352
  H      -4.429739     -3.230287      6.647113
  H      -5.094764     -4.880189      6.725662
  H      -5.691769     -4.766305      4.285299
  H      -6.473366     -3.463324      5.191621
  H      -4.315076     -4.223656      2.393645
  H      -3.299653     -2.506357      0.908925
  H      -3.306879     -0.101157      1.593035
  H      -2.723145     -0.347569      5.670581
  H      -5.324426     -1.164184      5.240397
  H      -2.621424      3.002676     -1.025890
  H      -3.690810      2.880215      0.395180
  H      -4.142418      3.929547     -0.965465
  H      -1.695748      4.357306      0.860442
  H      -2.152764      5.412570     -0.483398
  H      -3.579905      7.268544     -0.062811
  H      -5.146570      8.499717      1.425164
  H      -5.952823      7.437342      3.542568
  H      -2.466342      5.254798      4.719864
  H      -3.567838      3.963999      2.698024
  H     -11.128872     -1.974909      3.951651
  H     -11.298898     -1.788985      5.709205
  H     -11.389490     -3.410366      4.974708
  H      -8.980412     -3.257218      4.299005
  H      -9.147829     -3.067168      6.049853
  H      -8.421583     -1.314755      2.860576
  H      -7.319926      0.910046      2.718314
  H      -6.912907      2.235389      4.783993
  H      -7.327752      3.733068      8.871269
  H      -8.733925     -0.871910      7.136209
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818292674116
  N      -3.388587      0.975905      7.238084
  Mo     -4.327210      2.790239      6.830259
  N      -5.328430      4.049865      8.139108
  C      -4.683383      4.881055      9.113040
  C      -3.691119      3.941152      9.808384
  N      -2.968451      3.111937      8.783062
  C      -2.691528      1.754671      9.358310
  C      -2.404405      0.728373      8.270165
  C      -1.719509      3.843641      8.370930
  C      -1.332401      3.611146      6.901762
  N      -2.567056      3.658653      6.183044
  H      -1.377547      0.827087      7.878631
  H      -2.493628     -0.285580      8.697533
  H      -1.876556      1.808733     10.100274
  H      -3.610745      1.449490      9.875338
  H      -0.615967      4.389228      6.586698
  H      -0.846398      2.631825      6.765078
  H      -1.939901      4.913772      8.480057
  H      -0.898878      3.589936      9.063140
  H      -5.380818      5.309852      9.852882
  H      -4.164668      5.709998      8.605986
  H      -4.265187      3.254783     10.443451
  H      -2.969587      4.476914     10.446734
  C      -4.642186     -4.136127      6.057634
  C      -5.491419     -3.848110      4.812387
  C      -4.858978     -2.818352      3.909465
  C      -4.262214     -3.171456      2.693072
  C      -3.682273     -2.200101      1.868932
  C      -3.688038     -0.861151      2.251903
  C      -4.254665     -0.491508      3.480604
  C      -4.300589      0.957811      3.865308
  O      -4.535064      1.829686      3.021740
  N      -4.100553      1.263084      5.196352
  C      -3.373695      0.468337      6.016320
  C      -4.839830     -1.471074      4.293073
  C      -3.287800      3.569226     -0.369741
  C      -2.555868      4.750373      0.283290
  C      -3.449389      5.540051      1.208550
  C      -3.904368      6.821503      0.874826
  C      -4.787539      7.510732      1.713701
  C      -5.235158      6.923860      2.894939
  C      -4.767672      5.652240      3.258224
  C      -5.296745      4.993717      4.499924
  O      -6.503687      5.012499      4.758029
  N      -4.395047      4.367893      5.333576
  C      -3.036758      4.519680      5.302587
  C      -3.879018      4.973424      2.416356
  C     -10.889000     -2.432467      4.954177
  C      -9.367775     -2.585548      5.091065
  C      -8.652812     -1.258558      5.019564
  C      -8.264649     -0.720424      3.782264
  C      -7.649831      0.529403      3.703092
  C      -7.395780      1.260082      4.863409
  C      -7.779758      0.742012      6.108230
  C      -7.606749      1.541264      7.356814
  O      -8.390084      1.432908      8.311018
  N      -6.527147      2.410024      7.355278
  C      -6.493611      3.438059      8.223694
  C      -8.413712     -0.507308      6.173672
  H      -3.652041     -4.524901      5.777317
  H      -4.488234     -3.217877      6.644239
  H      -5.130823     -4.876670      6.707239
  H      -5.653268     -4.780184      4.249262
  H      -6.484185     -3.488117      5.126653
  H      -4.265416     -4.218520      2.379622
  H      -3.231828     -2.492833      0.918576
  H      -3.261747     -0.089555      1.608954
  H      -2.737486     -0.358718      5.675826
  H      -5.334024     -1.171496      5.219807
  H      -2.611688      3.003006     -1.027160
  H      -3.682636      2.882366      0.392771
  H      -4.136475      3.923331     -0.973135
  H      -1.690737      4.368298      0.850370
  H      -2.155208      5.418203     -0.495263
  H      -3.570716      7.281649     -0.058828
  H      -5.135519      8.507254      1.434729
  H      -5.948446      7.434469      3.543746
  H      -2.466770      5.227971      4.692597
  H      -3.574274      3.958585      2.680651
  H     -11.148089     -1.962630      3.994076
  H     -11.289971     -1.795735      5.756071
  H     -11.392769     -3.408926      5.005468
  H      -8.993534     -3.246991      4.293184
  H      -9.134819     -3.077074      6.048941
  H      -8.441728     -1.296864      2.870373
  H      -7.344779      0.931452      2.735994
  H      -6.923708      2.241337      4.807208
  H      -7.321729      3.727651      8.886268
  H      -8.722921     -0.885056      7.151332
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818366003840
  N      -3.373440      0.978464      7.245997
  Mo     -4.317348      2.791385      6.839808
  N      -5.332142      4.049817      8.145643
  C      -4.692182      4.874869      9.129228
  C      -3.693743      3.938212      9.822191
  N      -2.963290      3.115723      8.796534
  C      -2.675916      1.759306      9.367893
  C      -2.388311      0.733908      8.277696
  C      -1.719665      3.856239      8.385023
  C      -1.326721      3.625063      6.916996
  N      -2.558663      3.663798      6.193218
  H      -1.361731      0.833628      7.885485
  H      -2.476081     -0.279797      8.705836
  H      -1.857906      1.816256     10.106338
  H      -3.591095      1.447944      9.888487
  H      -0.613701      4.407030      6.603726
  H      -0.834787      2.648381      6.782597
  H      -1.949330      4.924666      8.492361
  H      -0.897332      3.610222      9.078275
  H      -5.394650      5.291668      9.871333
  H      -4.178486      5.712236      8.630952
  H      -4.264274      3.246266     10.454510
  H      -2.977622      4.478402     10.463084
  C      -4.623958     -4.123679      6.075074
  C      -5.487686     -3.845309      4.837709
  C      -4.874055     -2.812860      3.924886
  C      -4.306098     -3.163786      2.694080
  C      -3.741147     -2.192124      1.860114
  C      -3.732949     -0.854675      2.247749
  C      -4.271466     -0.486594      3.489516
  C      -4.302128      0.963066      3.875851
  O      -4.535644      1.836086      3.033063
  N      -4.091416      1.268695      5.205244
  C      -3.358699      0.474737      6.022026
  C      -4.843121     -1.466501      4.311394
  C      -3.321544      3.555132     -0.385545
  C      -2.571163      4.721630      0.273186
  C      -3.453257      5.519886      1.202060
  C      -3.901142      6.803988      0.868859
  C      -4.776507      7.499524      1.710537
  C      -5.223163      6.916908      2.894374
  C      -4.761543      5.643431      3.257765
  C      -5.290857      4.988321      4.501335
  O      -6.498675      5.001138      4.755044
  N      -4.389527      4.367496      5.339109
  C      -3.032035      4.520336      5.311028
  C      -3.881177      4.957627      2.412408
  C     -10.873094     -2.430548      4.905242
  C      -9.352894     -2.581156      5.056365
  C      -8.639761     -1.252784      4.996172
  C      -8.252181     -0.703817      3.763473
  C      -7.640687      0.548208      3.694772
  C      -7.388373      1.269575      4.861238
  C      -7.771224      0.740430      6.101620
  C      -7.601943      1.531111      7.356066
  O      -8.388222      1.418164      8.306711
  N      -6.520954      2.399766      7.362894
  C      -6.491553      3.426196      8.232158
  C      -8.402719     -0.510720      6.156688
  H      -3.634291     -4.506853      5.785502
  H      -4.469662     -3.203820      6.658735
  H      -5.101022     -4.865937      6.731350
  H      -5.645919     -4.780495      4.278752
  H      -6.480604     -3.493977      5.161348
  H      -4.318819     -4.209923      2.377787
  H      -3.312484     -2.483663      0.899387
  H      -3.317992     -0.081919      1.598963
  H      -2.718482     -0.348885      5.680713
  H      -5.315749     -1.167665      5.249502
  H      -2.655748      2.984583     -1.049761
  H      -3.721958      2.868277      0.374183
  H      -4.168233      3.924022     -0.982713
  H      -1.713219      4.322637      0.839448
  H      -2.159071      5.386468     -0.501895
  H      -3.568880      7.261006     -0.066828
  H      -5.119559      8.497802      1.431762
  H      -5.930795      7.433104      3.544934
  H      -2.462985      5.226498      4.697329
  H      -3.583902      3.940367      2.675648
  H     -11.124307     -1.958127      3.944325
  H     -11.282800     -1.797399      5.705571
  H     -11.375389     -3.408170      4.948489
  H      -8.969860     -3.239266      4.259855
  H      -9.129290     -3.075349      6.015113
  H      -8.427539     -1.273307      2.846899
  H      -7.336576      0.959383      2.731261
  H      -6.918432      2.252406      4.813348
  H      -7.320073      3.706107      8.898658
  H      -8.712373     -0.896702      7.131021
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818416889998
  N      -3.377497      0.980524      7.240815
  Mo     -4.321791      2.793690      6.833523
  N      -5.337675      4.054201      8.139981
  C      -4.697932      4.874942      9.127829
  C      -3.700253      3.936883      9.819457
  N      -2.966316      3.119387      8.794008
  C      -2.673302      1.764010      9.361052
  C      -2.389427      0.738417      8.269599
  C      -1.726383      3.863284      8.382423
  C      -1.330802      3.630566      6.915054
  N      -2.561290      3.664490      6.188912
  H      -1.364148      0.836867      7.873982
  H      -2.476189     -0.274192      8.700701
  H      -1.849844      1.819694     10.093662
  H      -3.583953      1.449833      9.887969
  H      -0.618938      4.413159      6.600858
  H      -0.837088      2.654341      6.783984
  H      -1.959059      4.931235      8.488623
  H      -0.901810      3.620859      9.074500
  H      -5.401914      5.287822      9.870786
  H      -4.184057      5.714439      8.633568
  H      -4.271655      3.242083     10.447972
  H      -2.988158      4.477987     10.464157
  C      -4.644558     -4.119607      6.069671
  C      -5.494608     -3.848292      4.821392
  C      -4.878155     -2.812824      3.913885
  C      -4.308670     -3.159848      2.682693
  C      -3.742089     -2.186016      1.852263
  C      -3.735449     -0.849420      2.242987
  C      -4.276921     -0.485140      3.484610
  C      -4.313083      0.964161      3.872764
  O      -4.553364      1.835904      3.030504
  N      -4.100403      1.270729      5.201281
  C      -3.365734      0.477549      6.016812
  C      -4.847815     -1.467524      4.303937
  C      -3.290213      3.567732     -0.388092
  C      -2.544355      4.733667      0.276457
  C      -3.432352      5.530068      1.201248
  C      -3.879907      6.814239      0.867676
  C      -4.760464      7.507310      1.705847
  C      -5.213531      6.922047      2.886216
  C      -4.753210      5.648153      3.249185
  C      -5.289802      4.987415      4.486493
  O      -6.499384      4.995071      4.731394
  N      -4.392108      4.368670      5.329530
  C      -3.035276      4.520002      5.306267
  C      -3.866563      4.965294      2.408119
  C     -10.871345     -2.453662      4.935830
  C      -9.349513     -2.596514      5.078716
  C      -8.643523     -1.264568      5.013136
  C      -8.268200     -0.713292      3.777811
  C      -7.662714      0.541488      3.705071
  C      -7.403970      1.263258      4.869853
  C      -7.775492      0.732005      6.112827
  C      -7.602201      1.523966      7.365984
  O      -8.383787      1.410740      8.319899
  N      -6.522148      2.394925      7.367435
  C      -6.491161      3.420729      8.236116
  C      -8.401248     -0.521841      6.172179
  H      -3.649676     -4.498402      5.792447
  H      -4.501802     -3.198801      6.654601
  H      -5.125773     -4.863448      6.721120
  H      -5.638512     -4.785337      4.261753
  H      -6.494117     -3.504415      5.132426
  H      -4.320666     -4.204981      2.363060
  H      -3.311236     -2.475471      0.891900
  H      -3.319277     -0.074648      1.597293
  H      -2.726795     -0.348003      5.677579
  H      -5.320924     -1.169901      5.242264
  H      -2.620472      2.999081     -1.049973
  H      -3.693317      2.879089      0.368626
  H      -4.134681      3.936085     -0.988754
  H      -1.690294      4.333620      0.847854
  H      -2.127301      5.399473     -0.495098
  H      -3.542975      7.273801     -0.065080
  H      -5.102942      8.505798      1.427100
  H      -5.925622      7.437021      3.532888
  H      -2.464254      5.222195      4.689313
  H      -3.568623      3.948522      2.672791
  H     -11.130401     -1.983574      3.975867
  H     -11.279622     -1.821787      5.737893
  H     -11.368385     -3.433776      4.983051
  H      -8.967789     -3.253481      4.280648
  H      -9.118692     -3.088454      6.036929
  H      -8.448219     -1.283160      2.862385
  H      -7.367779      0.954697      2.739580
  H      -6.937272      2.247537      4.818549
  H      -7.314682      3.690823      8.913123
  H      -8.702087     -0.909412      7.148616
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818448242805
  N      -3.376162      0.985169      7.239915
  Mo     -4.321881      2.797400      6.833553
  N      -5.340360      4.056095      8.142004
  C      -4.703809      4.873618      9.134524
  C      -3.708983      3.932611      9.824932
  N      -2.969256      3.123095      8.798423
  C      -2.668025      1.767554      9.359398
  C      -2.383545      0.745679      8.264542
  C      -1.733984      3.874975      8.390428
  C      -1.331611      3.642705      6.924834
  N      -2.559828      3.670558      6.194605
  H      -1.360173      0.848597      7.865606
  H      -2.465480     -0.267814      8.694655
  H      -1.839844      1.823776     10.086684
  H      -3.573236      1.446956      9.891596
  H      -0.622567      4.428450      6.612319
  H      -0.832931      2.668715      6.796822
  H      -1.973365      4.941603      8.495007
  H      -0.909200      3.638488      9.084353
  H      -5.410708      5.282176      9.877170
  H      -4.189042      5.715656      8.645816
  H      -4.282759      3.233144     10.445943
  H      -3.001220      4.471303     10.476514
  C      -4.660627     -4.115069      6.057403
  C      -5.500654     -3.843627      4.802452
  C      -4.880696     -2.804959      3.900892
  C      -4.311891     -3.146729      2.667891
  C      -3.745367     -2.169664      1.841315
  C      -3.738960     -0.834577      2.237267
  C      -4.280021     -0.475591      3.480511
  C      -4.318726      0.972465      3.872974
  O      -4.561688      1.845901      3.033457
  N      -4.105785      1.276280      5.202248
  C      -3.367898      0.483302      6.015337
  C      -4.849368     -1.461425      4.296864
  C      -3.286843      3.558116     -0.391453
  C      -2.535814      4.720386      0.273869
  C      -3.421367      5.521164      1.197303
  C      -3.864155      6.806393      0.861720
  C      -4.743470      7.503359      1.697994
  C      -5.200095      6.920979      2.878487
  C      -4.743666      5.646289      3.243778
  C      -5.284458      4.987672      4.480267
  O      -6.495292      4.992369      4.718927
  N      -4.389685      4.373486      5.329976
  C      -3.033142      4.526548      5.311781
  C      -3.858488      4.959463      2.404590
  C     -10.867791     -2.469263      4.947796
  C      -9.345643     -2.606233      5.093581
  C      -8.644263     -1.271996      5.024500
  C      -8.277003     -0.719402      3.787342
  C      -7.674028      0.536376      3.711814
  C      -7.410442      1.258684      4.875263
  C      -7.775167      0.726273      6.119834
  C      -7.599018      1.519370      7.371992
  O      -8.378312      1.405239      8.327733
  N      -6.520921      2.392657      7.370381
  C      -6.490095      3.416536      8.240791
  C      -8.397760     -0.528891      6.182323
  H      -3.663233     -4.492678      5.787763
  H      -4.524133     -3.195017      6.644819
  H      -5.146667     -4.860278      6.703676
  H      -5.637932     -4.779888      4.239946
  H      -6.503465     -3.502697      5.106023
  H      -4.325004     -4.190426      2.343621
  H      -3.314988     -2.455502      0.879663
  H      -3.323248     -0.056859      1.594729
  H      -2.729333     -0.342359      5.675542
  H      -5.321812     -1.166893      5.236503
  H      -2.619565      2.986355     -1.053127
  H      -3.693570      2.871463      0.365088
  H      -4.129378      3.930710     -0.992146
  H      -1.684474      4.316062      0.846338
  H      -2.114440      5.384248     -0.496996
  H      -3.524889      7.263675     -0.071302
  H      -5.082100      8.502752      1.417828
  H      -5.911260      7.439447      3.523343
  H      -2.460639      5.227469      4.694667
  H      -3.563598      3.942502      2.671666
  H     -11.126925     -2.002927      3.986069
  H     -11.279627     -1.836581      5.747399
  H     -11.361033     -3.451171      4.997250
  H      -8.960853     -3.264517      4.298044
  H      -9.114146     -3.094275      6.053606
  H      -8.460900     -1.289200      2.872645
  H      -7.384797      0.950461      2.744928
  H      -6.944500      2.243251      4.821834
  H      -7.311151      3.679568      8.923732
  H      -8.692757     -0.917308      7.160170
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818473566267
  N      -3.365420      0.989807      7.237716
  Mo     -4.317206      2.798734      6.832369
  N      -5.341222      4.053388      8.144209
  C      -4.709079      4.866753      9.143273
  C      -3.714824      3.923796      9.830718
  N      -2.968241      3.126225      8.800678
  C      -2.653675      1.771575      9.356001
  C      -2.366213      0.755062      8.257032
  C      -1.740120      3.891318      8.397063
  C      -1.330495      3.661985      6.932992
  N      -2.556594      3.679240      6.198390
  H      -1.345691      0.866763      7.853624
  H      -2.438518     -0.260113      8.685114
  H      -1.821330      1.831890     10.078293
  H      -3.552348      1.441480      9.893238
  H      -0.627703      4.454252      6.622880
  H      -0.822139      2.692812      6.807200
  H      -1.990299      4.955548      8.500414
  H      -0.914834      3.663562      9.093405
  H      -5.418935      5.269794      9.886154
  H      -4.194479      5.712696      8.661369
  H      -4.288866      3.216886     10.442876
  H      -3.011974      4.459519     10.490306
  C      -4.665389     -4.109658      6.062120
  C      -5.509028     -3.839743      4.809404
  C      -4.895141     -2.800101      3.904834
  C      -4.343724     -3.139934      2.663496
  C      -3.786712     -2.162011      1.831564
  C      -3.772459     -0.828119      2.230723
  C      -4.295075     -0.471074      3.482394
  C      -4.326622      0.976587      3.875671
  O      -4.572181      1.851507      3.038702
  N      -4.105614      1.279642      5.204263
  C      -3.362992      0.487293      6.013220
  C      -4.855395     -1.457644      4.304211
  C      -3.256890      3.563610     -0.398101
  C      -2.512812      4.724622      0.277120
  C      -3.407145      5.520319      1.196426
  C      -3.858713      6.801289      0.856259
  C      -4.746313      7.493347      1.687846
  C      -5.203389      6.909610      2.867480
  C      -4.739221      5.638801      3.236787
  C      -5.281426      4.978374      4.471623
  O      -6.493523      4.975196      4.704005
  N      -4.386963      4.372978      5.327759
  C      -3.031419      4.532707      5.313643
  C      -3.844629      4.957663      2.403134
  C     -10.866795     -2.479305      4.941003
  C      -9.345436     -2.614188      5.097090
  C      -8.645165     -1.279380      5.027235
  C      -8.285602     -0.723587      3.789088
  C      -7.683372      0.532421      3.712822
  C      -7.413518      1.252691      4.876304
  C      -7.770768      0.716891      6.121619
  C      -7.589343      1.507329      7.374610
  O      -8.362928      1.387591      8.334448
  N      -6.514918      2.385160      7.369973
  C      -6.486289      3.405883      8.243532
  C      -8.391884     -0.538894      6.185034
  H      -3.668095     -4.485731      5.790013
  H      -4.529427     -3.189436      6.649334
  H      -5.148846     -4.855725      6.709308
  H      -5.646485     -4.776076      4.247081
  H      -6.511630     -3.500853      5.116072
  H      -4.364332     -4.182766      2.336868
  H      -3.370648     -2.446254      0.863158
  H      -3.365706     -0.049011      1.584195
  H      -2.726078     -0.338373      5.670349
  H      -5.316412     -1.164657      5.249931
  H      -2.584312      2.995869     -1.057810
  H      -3.667142      2.873256      0.353119
  H      -4.096389      3.937481     -1.002244
  H      -1.664886      4.319902      0.854331
  H      -2.087080      5.392366     -0.488007
  H      -3.519232      7.259086     -0.076428
  H      -5.090995      8.489806      1.404638
  H      -5.921038      7.424006      3.508371
  H      -2.459980      5.233985      4.695864
  H      -3.541657      3.944191      2.674106
  H     -11.120206     -2.016187      3.976230
  H     -11.284400     -1.844576      5.735977
  H     -11.359070     -3.461707      4.990368
  H      -8.955192     -3.275214      4.306464
  H      -9.119051     -3.098253      6.060309
  H      -8.474869     -1.291218      2.874126
  H      -7.400106      0.948887      2.745176
  H      -6.948470      2.237668      4.822524
  H      -7.305234      3.660164      8.932431
  H      -8.681023     -0.929694      7.163657
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818490852572
  N      -3.359970      0.993206      7.237340
  Mo     -4.313578      2.800040      6.833182
  N      -5.342041      4.054717      8.144074
  C      -4.711777      4.865868      9.146504
  C      -3.719954      3.920509      9.834076
  N      -2.968812      3.128849      8.802627
  C      -2.647088      1.774359      9.355580
  C      -2.357271      0.761148      8.253977
  C      -1.744572      3.902173      8.402491
  C      -1.329546      3.674455      6.939949
  N      -2.553733      3.684364      6.201536
  H      -1.338595      0.879405      7.847966
  H      -2.422683     -0.255395      8.679959
  H      -1.813721      1.837707     10.076374
  H      -3.542898      1.439243      9.894378
  H      -0.630997      4.471174      6.631585
  H      -0.814272      2.708734      6.816323
  H      -2.001913      4.964806      8.504329
  H      -0.920378      3.680151      9.101966
  H      -5.422863      5.268927      9.888190
  H      -4.194965      5.712122      8.667598
  H      -4.296422      3.209872     10.439612
  H      -3.019841      4.452187     10.500038
  C      -4.676452     -4.110476      6.053275
  C      -5.514415     -3.837732      4.797462
  C      -4.897764     -2.795493      3.897757
  C      -4.345280     -3.132110      2.656012
  C      -3.787490     -2.152017      1.827225
  C      -3.774024     -0.819268      2.229967
  C      -4.297680     -0.465474      3.482199
  C      -4.330203      0.981174      3.877936
  O      -4.578384      1.857733      3.043647
  N      -4.105607      1.281996      5.206702
  C      -3.361817      0.488495      6.013438
  C      -4.858145     -1.454184      4.301260
  C      -3.241948      3.559484     -0.400568
  C      -2.503157      4.723506      0.275320
  C      -3.401717      5.516213      1.193144
  C      -3.857605      6.795190      0.851373
  C      -4.749006      7.484562      1.681155
  C      -5.205549      6.899946      2.860456
  C      -4.737046      5.631203      3.231600
  C      -5.278538      4.970665      4.466809
  O      -6.491119      4.962938      4.696658
  N      -4.383481      4.371457      5.326438
  C      -3.028500      4.535941      5.314702
  C      -3.838686      4.952897      2.399735
  C     -10.872440     -2.480122      4.946242
  C      -9.351443     -2.616875      5.104325
  C      -8.649564     -1.282914      5.033870
  C      -8.294115     -0.725567      3.795064
  C      -7.690245      0.529549      3.718357
  C      -7.415050      1.247973      4.881820
  C      -7.768210      0.710644      6.127582
  C      -7.581580      1.498778      7.381002
  O      -8.349205      1.374180      8.345205
  N      -6.510506      2.380792      7.372028
  C      -6.483363      3.400872      8.245964
  C      -8.390376     -0.544627      6.191641
  H      -3.677206     -4.484047      5.784927
  H      -4.545102     -3.191908      6.644125
  H      -5.161980     -4.859438      6.695539
  H      -5.649255     -4.772403      4.231705
  H      -6.518582     -3.500355      5.100686
  H      -4.366004     -4.174116      2.326786
  H      -3.370666     -2.433500      0.858331
  H      -3.367048     -0.038367      1.585760
  H      -2.728122     -0.339206      5.669714
  H      -5.320148     -1.164392      5.247482
  H      -2.565599      2.991853     -1.056480
  H      -3.654044      2.869805      0.350248
  H      -4.079811      3.930641     -1.008636
  H      -1.653966      4.322696      0.853406
  H      -2.079353      5.392836     -0.489515
  H      -3.518553      7.253249     -0.081345
  H      -5.096763      8.479623      1.396805
  H      -5.925989      7.412077      3.500014
  H      -2.457578      5.237754      4.697188
  H      -3.531881      3.941022      2.671983
  H     -11.123887     -2.016948      3.980989
  H     -11.290104     -1.844417      5.740406
  H     -11.366119     -3.461822      4.995330
  H      -8.961143     -3.279338      4.314903
  H      -9.126408     -3.100027      6.068312
  H      -8.487941     -1.291395      2.879931
  H      -7.410178      0.947039      2.750195
  H      -6.949206      2.232546      4.827772
  H      -7.300681      3.650981      8.938359
  H      -8.676073     -0.936607      7.170795
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818501912459
  N      -3.356943      0.995478      7.236064
  Mo     -4.311580      2.801343      6.833116
  N      -5.343546      4.056909      8.143008
  C      -4.713855      4.866351      9.147568
  C      -3.722596      3.920096      9.835272
  N      -2.969521      3.130632      8.803080
  C      -2.645281      1.775905      9.355202
  C      -2.353427      0.764514      8.252182
  C      -1.746706      3.907797      8.404802
  C      -1.329062      3.681281      6.943061
  N      -2.552065      3.687336      6.202356
  H      -1.335538      0.886897      7.845350
  H      -2.414784     -0.252943      8.676519
  H      -1.813255      1.840795     10.077294
  H      -3.541376      1.438996      9.892508
  H      -0.632786      4.480368      6.635555
  H      -0.810065      2.717396      6.820515
  H      -2.007831      4.969585      8.505876
  H      -0.923734      3.688452      9.106558
  H      -5.425299      5.269678      9.888750
  H      -4.196057      5.712851      8.670148
  H      -4.300311      3.207987     10.438028
  H      -3.023241      4.449301     10.504028
  C      -4.676320     -4.111503      6.046760
  C      -5.516238     -3.836891      4.792760
  C      -4.901970     -2.792163      3.894323
  C      -4.352000     -3.126151      2.650756
  C      -3.796542     -2.144094      1.822725
  C      -3.783167     -0.812258      2.228257
  C      -4.304269     -0.461066      3.482393
  C      -4.336557      0.984910      3.880008
  O      -4.587955      1.862596      3.047952
  N      -4.106092      1.284221      5.208270
  C      -3.361803      0.488960      6.012698
  C      -4.862252     -1.451671      4.300697
  C      -3.221913      3.556987     -0.399432
  C      -2.491175      4.725789      0.276890
  C      -3.396187      5.514648      1.191692
  C      -3.857882      6.790894      0.847413
  C      -4.754728      7.476571      1.674361
  C      -5.210729      6.890954      2.853318
  C      -4.736766      5.625006      3.227024
  C      -5.277279      4.964063      4.462600
  O      -6.490003      4.953635      4.691633
  N      -4.381142      4.368922      5.323750
  C      -3.026441      4.536755      5.313083
  C      -3.833108      4.950432      2.397830
  C     -10.876075     -2.479887      4.950376
  C      -9.355135     -2.618301      5.107254
  C      -8.652049     -1.284935      5.037570
  C      -8.299918     -0.725055      3.798828
  C      -7.695912      0.530005      3.723003
  C      -7.417173      1.245920      4.887183
  C      -7.766202      0.705904      6.132860
  C      -7.574858      1.490531      7.387553
  O      -8.335454      1.359503      8.356472
  N      -6.507386      2.377244      7.374438
  C      -6.481250      3.396895      8.248449
  C      -8.388552     -0.549449      6.196089
  H      -3.676241     -4.481456      5.776503
  H      -4.546895     -3.194368      6.640269
  H      -5.159218     -4.863700      6.687219
  H      -5.651189     -4.770268      4.224833
  H      -6.520379     -3.501340      5.098207
  H      -4.372825     -4.167616      2.319852
  H      -3.381659     -2.423118      0.852288
  H      -3.378324     -0.029813      1.584608
  H      -2.731417     -0.340587      5.667631
  H      -5.322239     -1.164952      5.248819
  H      -2.540083      2.990282     -1.050443
  H      -3.635211      2.867657      0.351062
  H      -4.058180      3.923162     -1.012715
  H      -1.640884      4.330666      0.857247
  H      -2.069501      5.396536     -0.487892
  H      -3.518940      7.249448     -0.085106
  H      -5.106984      8.469481      1.388030
  H      -5.935181      7.399884      3.490911
  H      -2.456161      5.239213      4.695840
  H      -3.522120      3.940257      2.671471
  H     -11.127617     -2.015118      3.985895
  H     -11.292497     -1.844714      5.745620
  H     -11.370919     -3.461040      4.998366
  H      -8.965920     -3.280570      4.317113
  H      -9.129789     -3.102325      6.070743
  H      -8.496608     -1.288854      2.883055
  H      -7.418606      0.949396      2.754873
  H      -6.952074      2.230879      4.833812
  H      -7.296954      3.643456      8.944083
  H      -8.671030     -0.943621      7.175291
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818439193803
  N      -3.359599      0.999875      7.233372
  Mo     -4.310514      2.807525      6.830068
  N      -5.344949      4.064117      8.137037
  C      -4.714821      4.873777      9.141297
  C      -3.723474      3.928219      9.830996
  N      -2.972177      3.133970      8.800277
  C      -2.655195      1.778281      9.355304
  C      -2.361043      0.765936      8.253792
  C      -1.744608      3.905863      8.403777
  C      -1.326961      3.680013      6.942093
  N      -2.549382      3.690674      6.200637
  H      -1.341194      0.886695      7.851057
  H      -2.425596     -0.251591      8.677287
  H      -1.828588      1.841759     10.083626
  H      -3.556946      1.445365      9.885809
  H      -0.627913      4.477210      6.635858
  H      -0.810921      2.714597      6.818417
  H      -2.001741      4.968536      8.505959
  H      -0.924272      3.681910      9.107126
  H      -5.425862      5.279139      9.881743
  H      -4.196447      5.719268      8.662557
  H      -4.301675      3.218749     10.436593
  H      -3.022228      4.457539     10.497562
  C      -4.747441     -4.105493      6.037421
  C      -5.583186     -3.811915      4.784948
  C      -4.949377     -2.776340      3.889491
  C      -4.396942     -3.118619      2.649284
  C      -3.823137     -2.144584      1.824194
  C      -3.793881     -0.812881      2.229330
  C      -4.316699     -0.453900      3.480634
  C      -4.334122      0.992823      3.876619
  O      -4.580222      1.871722      3.044163
  N      -4.103007      1.290876      5.204971
  C      -3.363221      0.492260      6.010260
  C      -4.892917     -1.436454      4.295843
  C      -3.199090      3.563120     -0.393181
  C      -2.475848      4.737527      0.281386
  C      -3.386296      5.523960      1.192851
  C      -3.851287      6.798515      0.846543
  C      -4.752243      7.481880      1.670904
  C      -5.208716      6.895802      2.849405
  C      -4.731928      5.631574      3.225146
  C      -5.272254      4.971012      4.461129
  O      -6.484757      4.962160      4.691382
  N      -4.375878      4.373477      5.320204
  C      -3.020811      4.539811      5.309756
  C      -3.824440      4.959184      2.398227
  C     -10.817375     -2.536879      4.975294
  C      -9.292576     -2.649653      5.113448
  C      -8.613211     -1.304226      5.041033
  C      -8.277999     -0.737238      3.800814
  C      -7.695775      0.527937      3.722776
  C      -7.421727      1.246811      4.886161
  C      -7.753989      0.700080      6.133431
  C      -7.564782      1.485105      7.388127
  O      -8.315209      1.341872      8.363061
  N      -6.504669      2.380972      7.370516
  C      -6.481564      3.401667      8.243328
  C      -8.355418     -0.565485      6.198837
  H      -3.753593     -4.490780      5.765563
  H      -4.602375     -3.192704      6.634042
  H      -5.242313     -4.851845      6.675590
  H      -5.736005     -4.741064      4.214614
  H      -6.580734     -3.458565      5.091947
  H      -4.430394     -4.159810      2.318568
  H      -3.406982     -2.429327      0.855967
  H      -3.375643     -0.036413      1.587035
  H      -2.735076     -0.338877      5.665254
  H      -5.354752     -1.143717      5.241233
  H      -2.512360      2.996902     -1.039486
  H      -3.612377      2.874673      0.358180
  H      -4.034485      3.923180     -1.011299
  H      -1.624367      4.348508      0.864098
  H      -2.056556      5.408322     -0.484669
  H      -3.511477      7.257429     -0.085488
  H      -5.107356      8.473259      1.382787
  H      -5.936124      7.402582      3.485372
  H      -2.449549      5.243108      4.694504
  H      -3.511749      3.949692      2.672484
  H     -11.088426     -2.072821      4.015730
  H     -11.235104     -1.911977      5.777957
  H     -11.294999     -3.526441      5.025052
  H      -8.901171     -3.302054      4.316224
  H      -9.047563     -3.133446      6.072273
  H      -8.469980     -1.303675      2.885672
  H      -7.431182      0.952717      2.753470
  H      -6.974170      2.239766      4.831022
  H      -7.297510      3.646921      8.939109
  H      -8.624518     -0.965664      7.179384
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818452536477
  N      -3.338618      1.000882      7.238554
  Mo     -4.301047      2.802389      6.835781
  N      -5.344494      4.054473      8.142625
  C      -4.718345      4.865031      9.148905
  C      -3.721930      3.924294      9.837572
  N      -2.965389      3.136515      8.805846
  C      -2.637551      1.783035      9.359532
  C      -2.336566      0.774223      8.256899
  C      -1.743726      3.917966      8.409289
  C      -1.323019      3.694462      6.948192
  N      -2.544845      3.695295      6.205823
  H      -1.318607      0.904277      7.852263
  H      -2.391389     -0.244112      8.679719
  H      -1.811190      1.852534     10.087510
  H      -3.536709      1.443026      9.890041
  H      -0.629997      4.496747      6.641585
  H      -0.799511      2.732901      6.825775
  H      -2.009787      4.978549      8.510621
  H      -0.922509      3.701085      9.113814
  H      -5.431795      5.265426      9.889794
  H      -4.204545      5.714245      8.671893
  H      -4.296492      3.210384     10.441543
  H      -3.023915      4.456192     10.505424
  C      -4.686006     -4.120227      6.047562
  C      -5.537164     -3.827507      4.805403
  C      -4.918108     -2.787429      3.904804
  C      -4.376903     -3.125153      2.658407
  C      -3.817555     -2.146850      1.828441
  C      -3.792665     -0.815347      2.234529
  C      -4.304932     -0.460616      3.491374
  C      -4.329639      0.986097      3.887215
  O      -4.588775      1.862777      3.056469
  N      -4.091578      1.286027      5.213937
  C      -3.344637      0.490867      6.016172
  C      -4.865405     -1.447638      4.312019
  C      -3.191119      3.538425     -0.385547
  C      -2.477523      4.722137      0.283024
  C      -3.394302      5.505325      1.190969
  C      -3.868846      6.774945      0.839493
  C      -4.775361      7.454554      1.660846
  C      -5.227416      6.869797      2.841717
  C      -4.740740      5.610994      3.222915
  C      -5.275822      4.951629      4.461856
  O      -6.488211      4.934123      4.692192
  N      -4.374860      4.363584      5.322718
  C      -3.020862      4.539298      5.312478
  C      -3.828397      4.942125      2.398500
  C     -10.858576     -2.497466      4.957440
  C      -9.331432     -2.615843      5.059893
  C      -8.650849     -1.270173      5.005319
  C      -8.339200     -0.674930      3.772179
  C      -7.755333      0.590423      3.712053
  C      -7.456798      1.281605      4.886129
  C      -7.765792      0.706778      6.126760
  C      -7.553222      1.463711      7.394934
  O      -8.289838      1.304208      8.377666
  N      -6.498178      2.365983      7.374799
  C      -6.474233      3.380541      8.254056
  C      -8.368437     -0.559107      6.174660
  H      -3.693116     -4.499312      5.763758
  H      -4.539438     -3.208348      6.645082
  H      -5.169795     -4.870956      6.689099
  H      -5.693339     -4.755938      4.234883
  H      -6.532352     -3.478740      5.124677
  H      -4.407725     -4.166211      2.327016
  H      -3.409882     -2.427966      0.855563
  H      -3.386798     -0.035531      1.588365
  H      -2.715111     -0.338495      5.669685
  H      -5.318390     -1.159096      5.262949
  H      -2.499275      2.973257     -1.027331
  H      -3.600674      2.851549      0.369303
  H      -4.028126      3.888408     -1.007258
  H      -1.622582      4.343140      0.867268
  H      -2.064130      5.392556     -0.486548
  H      -3.532335      7.232628     -0.094335
  H      -5.138254      8.441883      1.368548
  H      -5.958745      7.373443      3.475671
  H      -2.454017      5.245273      4.696286
  H      -3.508697      3.935912      2.676487
  H     -11.149211     -2.009610      4.015572
  H     -11.257697     -1.891803      5.783962
  H     -11.337087     -3.487190      4.993174
  H      -8.958710     -3.249439      4.238913
  H      -9.066547     -3.123110      6.001171
  H      -8.550206     -1.219665      2.848105
  H      -7.508736      1.037030      2.747821
  H      -7.008579      2.275013      4.845111
  H      -7.287625      3.617012      8.955993
  H      -8.619116     -0.981400      7.150792
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818414385954
  N      -3.342214      0.997143      7.240403
  Mo     -4.305939      2.798778      6.841034
  N      -5.341262      4.050735      8.152946
  C      -4.712641      4.861324      9.157292
  C      -3.714796      3.919716      9.841296
  N      -2.961235      3.133887      8.806667
  C      -2.628548      1.780520      9.356526
  C      -2.333526      0.771927      8.252137
  C      -1.742820      3.916059      8.404043
  C      -1.326869      3.690092      6.941665
  N      -2.551479      3.690296      6.204099
  H      -1.318016      0.901414      7.841524
  H      -2.386477     -0.245927      8.676458
  H      -1.795414      1.849322     10.076885
  H      -3.522046      1.438489      9.895025
  H      -0.634694      4.491599      6.631360
  H      -0.804514      2.728032      6.819003
  H      -2.008869      4.976674      8.505133
  H      -0.917517      3.700880      9.104297
  H      -5.424491      5.259568      9.900945
  H      -4.200773      5.711287      8.679722
  H      -4.287289      3.204955     10.445988
  H      -3.015601      4.452232     10.507415
  C      -4.649762     -4.123718      6.069548
  C      -5.506555     -3.843821      4.828262
  C      -4.900031     -2.801192      3.922035
  C      -4.357281     -3.137339      2.675832
  C      -3.807525     -2.156488      1.842439
  C      -3.795012     -0.823224      2.243847
  C      -4.311678     -0.469621      3.499195
  C      -4.350543      0.977340      3.893577
  O      -4.613844      1.850915      3.061012
  N      -4.108024      1.280436      5.218635
  C      -3.354523      0.487859      6.017932
  C      -4.860304     -1.459574      4.324316
  C      -3.245990      3.537365     -0.392341
  C      -2.519166      4.715050      0.272835
  C      -3.423642      5.502454      1.189516
  C      -3.890522      6.776857      0.845522
  C      -4.786836      7.460404      1.674810
  C      -5.236171      6.874992      2.856465
  C      -4.755699      5.611616      3.230626
  C      -5.288068      4.950751      4.469770
  O      -6.499658      4.936069      4.704627
  N      -4.385519      4.362202      5.328905
  C      -3.031333      4.535535      5.313850
  C      -3.853946      4.938570      2.398166
  C     -10.889106     -2.420965      4.889468
  C      -9.370291     -2.584930      5.041527
  C      -8.647099     -1.261216      4.996668
  C      -8.271971     -0.691884      3.769124
  C      -7.646093      0.553546      3.715821
  C      -7.370438      1.251150      4.891633
  C      -7.744999      0.702958      6.126338
  C      -7.559105      1.473030      7.390939
  O      -8.328939      1.339315      8.351800
  N      -6.493864      2.362789      7.387919
  C      -6.471863      3.379139      8.264951
  C      -8.385940     -0.544077      6.167353
  H      -3.654948     -4.496794      5.784573
  H      -4.508889     -3.207941      6.662266
  H      -5.126214     -4.875046      6.715877
  H      -5.656097     -4.775859      4.262109
  H      -6.503589     -3.502647      5.148798
  H      -4.377950     -4.179697      2.347705
  H      -3.396589     -2.437530      0.870910
  H      -3.393957     -0.042127      1.595911
  H      -2.725004     -0.341076      5.669969
  H      -5.313009     -1.171264      5.275477
  H      -2.563432      2.969810     -1.041919
  H      -3.652594      2.851020      0.364516
  H      -4.086612      3.893925     -1.005308
  H      -1.662341      4.328893      0.849642
  H      -2.107167      5.384394     -0.498390
  H      -3.556783      7.235339     -0.088901
  H      -5.143929      8.451536      1.388323
  H      -5.959686      7.382384      3.496338
  H      -2.465791      5.239559      4.694121
  H      -3.539626      3.929448      2.671572
  H     -11.134474     -1.933554      3.934643
  H     -11.295327     -1.795503      5.697573
  H     -11.398453     -3.395393      4.918705
  H      -8.991964     -3.237287      4.238071
  H      -9.150414     -3.091331      5.994791
  H      -8.465871     -1.241780      2.844382
  H      -7.348877      0.979122      2.756289
  H      -6.886397      2.228029      4.855868
  H      -7.286410      3.617207      8.965118
  H      -8.686228     -0.945345      7.138355
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818488089009
  N      -3.363859      0.997715      7.226056
  Mo     -4.314914      2.805757      6.823157
  N      -5.351377      4.059613      8.131602
  C      -4.722622      4.868446      9.137362
  C      -3.732606      3.922599      9.827587
  N      -2.979411      3.130104      8.797653
  C      -2.663148      1.773507      9.349845
  C      -2.366421      0.763350      8.247163
  C      -1.751304      3.901888      8.404088
  C      -1.330680      3.677083      6.942964
  N      -2.551804      3.689208      6.199480
  H      -1.346001      0.884974      7.846350
  H      -2.431406     -0.254629      8.669609
  H      -1.836737      1.835083     10.078632
  H      -3.564910      1.438628      9.879015
  H      -0.630480      4.473980      6.638749
  H      -0.815387      2.711321      6.819305
  H      -2.008106      4.964574      8.507171
  H      -0.931662      3.676836      9.107940
  H      -5.435311      5.271677      9.877472
  H      -4.204322      5.714960      8.660472
  H      -4.311250      3.212399     10.431786
  H      -3.033019      4.452703     10.495249
  C      -4.670468     -4.110553      6.030957
  C      -5.520697     -3.826973      4.785912
  C      -4.906923     -2.784197      3.884921
  C      -4.355751     -3.120126      2.642427
  C      -3.797523     -2.139523      1.814422
  C      -3.782734     -0.807214      2.218633
  C      -4.305906     -0.454056      3.471361
  C      -4.337996      0.992124      3.869202
  O      -4.581294      1.870188      3.035155
  N      -4.107674      1.290651      5.197475
  C      -3.367111      0.491754      6.002380
  C      -4.866375     -1.443227      4.289551
  C      -3.191674      3.570850     -0.397625
  C      -2.466868      4.742709      0.279770
  C      -3.376935      5.529458      1.191361
  C      -3.837910      6.806077      0.847424
  C      -4.738869      7.489554      1.671710
  C      -5.199336      6.901612      2.847792
  C      -4.726132      5.635334      3.221324
  C      -5.270371      4.972278      4.454062
  O      -6.483432      4.964309      4.681574
  N      -4.376532      4.374248      5.315507
  C      -3.021340      4.539468      5.308672
  C      -3.818750      4.962801      2.394537
  C     -10.885529     -2.497865      5.002550
  C      -9.362469     -2.637554      5.135107
  C      -8.659240     -1.304719      5.056825
  C      -8.309410     -0.751853      3.814424
  C      -7.705392      0.502700      3.730448
  C      -7.424816      1.225193      4.890012
  C      -7.771587      0.692344      6.139419
  C      -7.581298      1.486132      7.388611
  O      -8.332032      1.350199      8.364134
  N      -6.514551      2.374230      7.369605
  C      -6.487968      3.397027      8.239311
  C      -8.393295     -0.562987      6.210882
  H      -3.674881     -4.484899      5.750350
  H      -4.530695     -3.195787      6.625703
  H      -5.151322     -4.862019      6.673846
  H      -5.668732     -4.757997      4.217497
  H      -6.518839     -3.484330      5.101895
  H      -4.377051     -4.161878      2.312435
  H      -3.380977     -2.420070      0.845135
  H      -3.375151     -0.026293      1.574791
  H      -2.738020     -0.338652      5.657168
  H      -5.325940     -1.155179      5.237465
  H      -2.505419      3.004595     -1.044413
  H      -3.606647      2.881770      0.352196
  H      -4.025983      3.933306     -1.015789
  H      -1.617138      4.350630      0.863013
  H      -2.044983      5.413866     -0.484523
  H      -3.495173      7.266679     -0.082690
  H      -5.090956      8.482556      1.385479
  H      -5.926674      7.408825      3.483478
  H      -2.448264      5.242460      4.694644
  H      -3.508868      3.952063      2.667344
  H     -11.151844     -2.031438      4.042837
  H     -11.289054     -1.863682      5.805195
  H     -11.380336     -3.478723      5.056719
  H      -8.986033     -3.298473      4.337779
  H      -9.122095     -3.123889      6.093864
  H      -8.507603     -1.320940      2.902280
  H      -7.429321      0.916347      2.759548
  H      -6.959814      2.209867      4.830170
  H      -7.302082      3.642380      8.937350
  H      -8.674168     -0.951479      7.192860
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818499148902
  N      -3.344889      1.002584      7.234984
  Mo     -4.304597      2.805952      6.833454
  N      -5.346738      4.057047      8.141506
  C      -4.720667      4.866092      9.149179
  C      -3.725648      3.923876      9.837579
  N      -2.969362      3.136260      8.805868
  C      -2.644593      1.781318      9.357552
  C      -2.344154      0.773336      8.253919
  C      -1.746182      3.915701      8.410771
  C      -1.325167      3.693053      6.949433
  N      -2.546694      3.697049      6.206464
  H      -1.325433      0.901701      7.850803
  H      -2.401633     -0.245356      8.675708
  H      -1.818159      1.847778     10.085828
  H      -3.544332      1.441656      9.887219
  H      -0.630391      4.494312      6.644215
  H      -0.803563      2.730648      6.825963
  H      -2.009935      4.976717      8.513472
  H      -0.925168      3.696227      9.114777
  H      -5.434639      5.265429      9.890172
  H      -4.206197      5.715686      8.673635
  H      -4.300780      3.210037     10.440984
  H      -3.027817      4.455538     10.505850
  C      -4.695637     -4.113620      6.040543
  C      -5.548153     -3.820001      4.799411
  C      -4.928513     -2.780747      3.898419
  C      -4.384811     -3.119249      2.653354
  C      -3.823942     -2.141492      1.823822
  C      -3.798761     -0.809792      2.229347
  C      -4.312247     -0.454470      3.485422
  C      -4.333836      0.992113      3.882637
  O      -4.592828      1.869587      3.052697
  N      -4.097134      1.290923      5.209893
  C      -3.351208      0.494246      6.012165
  C      -4.876033     -1.440733      4.304920
  C      -3.197088      3.539350     -0.385316
  C      -2.478717      4.720843      0.282070
  C      -3.391824      5.507655      1.190581
  C      -3.861346      6.779262      0.839660
  C      -4.764766      7.462335      1.661582
  C      -5.218968      6.879043      2.842369
  C      -4.737185      5.618149      3.222960
  C      -5.274490      4.960078      4.461473
  O      -6.487121      4.943868      4.690563
  N      -4.375300      4.369778      5.322659
  C      -3.021002      4.542536      5.313548
  C      -3.827683      4.945917      2.398195
  C     -10.851757     -2.501109      4.964554
  C      -9.325823     -2.625802      5.077108
  C      -8.638700     -1.283693      5.017108
  C      -8.309683     -0.702059      3.782049
  C      -7.720346      0.560577      3.716428
  C      -7.433132      1.262186      4.887139
  C      -7.758274      0.700115      6.129594
  C      -7.554472      1.466919      7.393288
  O      -8.301423      1.318978      8.369989
  N      -6.498424      2.368008      7.374541
  C      -6.476716      3.383845      8.251866
  C      -8.367220     -0.562350      6.182694
  H      -3.703810     -4.494501      5.755465
  H      -4.546909     -3.201520      6.637309
  H      -5.179800     -4.863243      6.683085
  H      -5.706374     -4.748407      4.229299
  H      -6.542342     -3.469298      5.120000
  H      -4.415567     -4.160349      2.322065
  H      -3.414687     -2.423406      0.851836
  H      -3.390696     -0.030663      1.583782
  H      -2.721825     -0.335048      5.665227
  H      -5.330400     -1.151079      5.254846
  H      -2.508010      2.971961     -1.028107
  H      -3.607535      2.853821      0.370252
  H      -4.033979      3.891830     -1.005769
  H      -1.624667      4.338853      0.865690
  H      -2.063560      5.389502     -0.488075
  H      -3.523412      7.235976     -0.094124
  H      -5.123707      8.451252      1.369775
  H      -5.948076      7.385577      3.476569
  H      -2.452411      5.247578      4.697799
  H      -3.511535      3.938556      2.676229
  H     -11.134359     -2.019046      4.017280
  H     -11.253187     -1.887476      5.784054
  H     -11.334906     -3.488407      5.004860
  H      -8.951039     -3.266820      4.262867
  H      -9.069085     -3.127684      6.023531
  H      -8.512612     -1.254793      2.860925
  H      -7.460805      0.996910      2.750875
  H      -6.979764      2.252973      4.841807
  H      -7.290136      3.619179      8.954210
  H      -8.630490     -0.974281      7.159936
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818518315576
  N      -3.351565      1.000088      7.234699
  Mo     -4.308663      2.804885      6.833102
  N      -5.346718      4.058341      8.141899
  C      -4.718627      4.866571      9.148869
  C      -3.725333      3.922452      9.836619
  N      -2.970925      3.133777      8.804623
  C      -2.647158      1.778605      9.355830
  C      -2.349654      0.769917      8.252131
  C      -1.747236      3.911189      8.407999
  C      -1.327404      3.686639      6.946550
  N      -2.549452      3.692378      6.204559
  H      -1.331286      0.896371      7.847604
  H      -2.408392     -0.248412      8.674637
  H      -1.818868      1.843754     10.082130
  H      -3.545976      1.439964      9.887631
  H      -0.631377      4.486394      6.640297
  H      -0.807749      2.723146      6.823516
  H      -2.009177      4.972702      8.510196
  H      -0.925671      3.691007      9.111127
  H      -5.431615      5.266983      9.890250
  H      -4.202869      5.715163      8.673004
  H      -4.301445      3.209627     10.440217
  H      -3.026481      4.453233     10.504517
  C      -4.675771     -4.119010      6.043963
  C      -5.529856     -3.830645      4.802653
  C      -4.916006     -2.788418      3.901093
  C      -4.369807     -3.124296      2.656381
  C      -3.813811     -2.143794      1.826811
  C      -3.796616     -0.811678      2.231563
  C      -4.314082     -0.458685      3.486662
  C      -4.345028      0.987793      3.883674
  O      -4.601848      1.864184      3.051950
  N      -4.106737      1.288119      5.210200
  C      -3.360163      0.491480      6.012083
  C      -4.871714     -1.447898      4.306781
  C      -3.206957      3.545909     -0.390786
  C      -2.484323      4.723850      0.278358
  C      -3.394038      5.511225      1.189805
  C      -3.859547      6.785354      0.842827
  C      -4.760127      7.469099      1.667310
  C      -5.215433      6.884022      2.846809
  C      -4.737276      5.620575      3.223607
  C      -5.275840      4.960432      4.460453
  O      -6.488277      4.948228      4.690843
  N      -4.377643      4.368871      5.321910
  C      -3.023019      4.538751      5.312075
  C      -3.830689      4.947627      2.396289
  C     -10.862545     -2.487019      4.962009
  C      -9.337718     -2.618708      5.081618
  C      -8.643829     -1.280140      5.019815
  C      -8.303925     -0.706007      3.784256
  C      -7.707458      0.553167      3.716565
  C      -7.424525      1.259077      4.885700
  C      -7.761871      0.705033      6.128525
  C      -7.565463      1.478686      7.389237
  O      -8.314215      1.331232      8.364648
  N      -6.503644      2.372898      7.374869
  C      -6.478354      3.388083      8.252905
  C      -8.376520     -0.554546      6.183771
  H      -3.682160     -4.495282      5.758996
  H      -4.531597     -3.205743      6.639973
  H      -5.156229     -4.870518      6.687095
  H      -5.683261     -4.760151      4.233133
  H      -6.525698     -3.485029      5.123132
  H      -4.394115     -4.165738      2.325618
  H      -3.401849     -2.424053      0.855488
  H      -3.391766     -0.030650      1.586143
  H      -2.732009     -0.338867      5.665248
  H      -5.327724     -1.160088      5.256492
  H      -2.520412      2.978221     -1.036025
  H      -3.618069      2.859692      0.363775
  H      -4.043869      3.902139     -1.009041
  H      -1.630665      4.338006      0.860038
  H      -2.068160      5.393111     -0.490713
  H      -3.520920      7.243592     -0.089958
  H      -5.115941      8.460051      1.378601
  H      -5.942358      7.391354      3.482867
  H      -2.453318      5.241938      4.695198
  H      -3.517491      3.938634      2.671573
  H     -11.138633     -2.006947      4.011829
  H     -11.264538     -1.868557      5.777589
  H     -11.350561     -3.471862      5.003762
  H      -8.962673     -3.264314      4.271166
  H      -9.087341     -3.118621      6.030794
  H      -8.503380     -1.262207      2.864468
  H      -7.438874      0.983362      2.750717
  H      -6.964923      2.247001      4.838688
  H      -7.291191      3.625838      8.955123
  H      -8.648951     -0.960156      7.161158
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818514529339
  N      -3.356087      1.000690      7.228901
  Mo     -4.311582      2.806507      6.827320
  N      -5.350583      4.058656      8.136205
  C      -4.722888      4.867723      9.142680
  C      -3.729990      3.923912      9.831656
  N      -2.975803      3.133484      8.800788
  C      -2.655917      1.777461      9.352248
  C      -2.357210      0.768595      8.248911
  C      -1.749809      3.908226      8.406234
  C      -1.329476      3.684629      6.944829
  N      -2.551039      3.693509      6.202109
  H      -1.337505      0.893462      7.847215
  H      -2.418752     -0.249790      8.670877
  H      -1.829522      1.840821     10.080884
  H      -3.556858      1.440195      9.881340
  H      -0.631652      4.483406      6.640090
  H      -0.811646      2.720255      6.820847
  H      -2.009246      4.970243      8.509596
  H      -0.929285      3.685114      9.109671
  H      -5.436169      5.268551      9.883553
  H      -4.207010      5.715944      8.666273
  H      -4.306372      3.212156     10.436241
  H      -3.031016      4.455408     10.498844
  C      -4.674956     -4.115655      6.031174
  C      -5.527402     -3.826217      4.788945
  C      -4.911685     -2.783663      3.889052
  C      -4.360626     -3.119285      2.646417
  C      -3.801570     -2.138566      1.819135
  C      -3.785896     -0.806503      2.224180
  C      -4.308489     -0.453761      3.477235
  C      -4.340313      0.992422      3.875267
  O      -4.591342      1.869784      3.042745
  N      -4.106009      1.291428      5.202707
  C      -3.361992      0.493493      6.005781
  C      -4.869508     -1.443114      4.294847
  C      -3.192871      3.554003     -0.389974
  C      -2.472673      4.732335      0.281068
  C      -3.384999      5.518987      1.190505
  C      -3.850140      6.793099      0.842928
  C      -4.752774      7.476281      1.665632
  C      -5.210640      6.890611      2.843856
  C      -4.733206      5.627027      3.221070
  C      -5.274254      4.966110      4.456366
  O      -6.487106      4.954013      4.684632
  N      -4.377689      4.372493      5.318051
  C      -3.022907      4.541188      5.310033
  C      -3.824376      4.954731      2.395689
  C     -10.880459     -2.486949      4.988337
  C      -9.356534     -2.628281      5.108412
  C      -8.653717     -1.294689      5.040238
  C      -8.306104     -0.730839      3.802160
  C      -7.701763      0.524235      3.728220
  C      -7.418607      1.236139      4.893625
  C      -7.763639      0.692447      6.138889
  C      -7.567730      1.473625      7.395009
  O      -8.321430      1.337590      8.368199
  N      -6.506513      2.368531      7.375473
  C      -6.482934      3.389285      8.247257
  C      -8.385824     -0.563135      6.200363
  H      -3.681120     -4.492113      5.747232
  H      -4.531163     -3.202710      6.627770
  H      -5.156449     -4.867325      6.673351
  H      -5.680421     -4.755366      4.218781
  H      -6.523411     -3.480329      5.108315
  H      -4.383098     -4.160722      2.315506
  H      -3.385596     -2.418688      0.849481
  H      -3.378261     -0.025439      1.580530
  H      -2.732906     -0.336299      5.659263
  H      -5.329160     -1.155397      5.242844
  H      -2.504482      2.987245     -1.034065
  H      -3.604789      2.867044      0.363478
  H      -4.028876      3.909650     -1.009800
  H      -1.620196      4.346904      0.864752
  H      -2.055089      5.401958     -0.486915
  H      -3.509430      7.251901     -0.088820
  H      -5.108214      8.467245      1.376497
  H      -5.939163      7.397485      3.478457
  H      -2.451967      5.244632      4.694560
  H      -3.511403      3.945753      2.671408
  H     -11.153402     -2.009655      4.035852
  H     -11.278211     -1.861837      5.800917
  H     -11.375096     -3.468278      5.034927
  H      -8.985849     -3.280100      4.300972
  H      -9.109441     -3.125459      6.059896
  H      -8.505754     -1.291956      2.885407
  H      -7.427096      0.946294      2.760531
  H      -6.952682      2.220890      4.841717
  H      -7.295713      3.628487      8.949030
  H      -8.664454     -0.960394      7.179452
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818522269416
  N      -3.353274      1.001246      7.231508
  Mo     -4.309742      2.806558      6.830500
  N      -5.349005      4.058770      8.139581
  C      -4.721470      4.866722      9.147172
  C      -3.728503      3.922472      9.835352
  N      -2.973729      3.133671      8.803698
  C      -2.651838      1.777822      9.354404
  C      -2.353156      0.769740      8.250393
  C      -1.748931      3.910254      8.408897
  C      -1.328310      3.687074      6.947472
  N      -2.549859      3.694370      6.204674
  H      -1.334022      0.895904      7.847676
  H      -2.413142     -0.248895      8.671986
  H      -1.824796      1.841831     10.082242
  H      -3.551869      1.439376      9.884286
  H      -0.631549      4.486743      6.642643
  H      -0.809167      2.723400      6.823627
  H      -2.009906      4.971902      8.512150
  H      -0.928068      3.688435      9.112346
  H      -5.434916      5.266822      9.888283
  H      -4.205548      5.715482      8.671793
  H      -4.304812      3.209726     10.438850
  H      -3.029908      4.453334     10.503458
  C      -4.676042     -4.115975      6.035910
  C      -5.531027     -3.825654      4.795638
  C      -4.916552     -2.783441      3.894510
  C      -4.369261     -3.119288      2.650272
  C      -3.811961     -2.138838      1.821512
  C      -3.794319     -0.806848      2.226680
  C      -4.312770     -0.453934      3.481388
  C      -4.342414      0.992319      3.879311
  O      -4.598216      1.869478      3.048048
  N      -4.105939      1.291360      5.206407
  C      -3.360765      0.493560      6.008581
  C      -4.872076     -1.443020      4.300517
  C      -3.198842      3.545676     -0.388542
  C      -2.477659      4.724696      0.280232
  C      -3.388761      5.512516      1.189895
  C      -3.854144      6.786282      0.841402
  C      -4.755820      7.470474      1.664320
  C      -5.212431      6.886191      2.843709
  C      -4.734567      5.623071      3.221941
  C      -5.274389      4.963663      4.458597
  O      -6.487139      4.950564      4.687289
  N      -4.377023      4.371592      5.320529
  C      -3.022356      4.541249      5.312118
  C      -3.826809      4.949715      2.396241
  C     -10.867645     -2.490142      4.977543
  C      -9.342752     -2.624631      5.093139
  C      -8.646549     -1.287407      5.028401
  C      -8.305172     -0.716759      3.791677
  C      -7.707002      0.541477      3.721242
  C      -7.423722      1.249809      4.888801
  C      -7.762360      0.699172      6.132796
  C      -7.565725      1.475567      7.391756
  O      -8.315212      1.331432      8.367056
  N      -6.504873      2.370973      7.374730
  C      -6.480479      3.388037      8.250622
  C      -8.378754     -0.559415      6.190772
  H      -3.683067     -4.492980      5.749700
  H      -4.530408     -3.203261      6.632425
  H      -5.156622     -4.867510      6.678923
  H      -5.686068     -4.754553      4.225578
  H      -6.526082     -3.479002      5.117341
  H      -4.393613     -4.160638      2.319223
  H      -3.399145     -2.419058      0.850538
  H      -3.388325     -0.025910      1.581877
  H      -2.732282     -0.336431      5.661511
  H      -5.328718     -1.155222      5.249943
  H      -2.511233      2.977795     -1.032476
  H      -3.610342      2.859904      0.366216
  H      -4.035296      3.900758     -1.008084
  H      -1.624445      4.339885      0.863249
  H      -2.060998      5.393400     -0.489054
  H      -3.514484      7.243934     -0.091295
  H      -5.111503      8.461133      1.374439
  H      -5.940224      7.393835      3.478527
  H      -2.451957      5.244637      4.696101
  H      -3.513727      3.940985      2.672686
  H     -11.145321     -2.010381      4.027668
  H     -11.266291     -1.870179      5.793623
  H     -11.357447     -3.474009      5.021493
  H      -8.971061     -3.271519      4.282189
  H      -9.090807     -3.124299      6.042039
  H      -8.504940     -1.274931      2.873154
  H      -7.437367      0.968981      2.754512
  H      -6.962780      2.237012      4.839647
  H      -7.292948      3.625283      8.953437
  H      -8.652435     -0.962158      7.169006
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818522496234
  N      -3.353827      1.001250      7.231800
  Mo     -4.310163      2.806517      6.830237
  N      -5.349089      4.059388      8.139038
  C      -4.721376      4.867438      9.146480
  C      -3.728504      3.923257      9.834852
  N      -2.973943      3.134020      8.803407
  C      -2.652286      1.778285      9.354449
  C      -2.353745      0.769883      8.250702
  C      -1.749034      3.910175      8.408197
  C      -1.328594      3.686465      6.946777
  N      -2.550208      3.693812      6.204119
  H      -1.334587      0.895781      7.847959
  H      -2.413895     -0.248634      8.672567
  H      -1.825180      1.842305     10.082215
  H      -3.552337      1.440076      9.884443
  H      -0.631706      4.485908      6.641657
  H      -0.809659      2.722650      6.823149
  H      -2.009706      4.971921      8.511185
  H      -0.928098      3.688353      9.111559
  H      -5.434780      5.267712      9.887541
  H      -4.205397      5.716054      8.670923
  H      -4.304808      3.210800     10.438692
  H      -3.029810      4.454333     10.502684
  C      -4.679187     -4.118270      6.036329
  C      -5.532962     -3.827523      4.795298
  C      -4.917269     -2.785313      3.895006
  C      -4.367976     -3.121152      2.651649
  C      -3.809797     -2.140617      1.823591
  C      -3.793205     -0.808561      2.228613
  C      -4.313510     -0.455674      3.482551
  C      -4.344470      0.990676      3.880105
  O      -4.599845      1.867423      3.048275
  N      -4.107364      1.290483      5.206901
  C      -3.361844      0.492985      6.009170
  C      -4.873702     -1.444858      4.300972
  C      -3.197176      3.548355     -0.390119
  C      -2.476548      4.727242      0.279489
  C      -3.388061      5.514189      1.189497
  C      -3.853519      6.788170      0.841902
  C      -4.755526      7.471568      1.665114
  C      -5.212402      6.886266      2.843898
  C      -4.734489      5.622889      3.221229
  C      -5.274569      4.962339      4.457179
  O      -6.487247      4.950073      4.686250
  N      -4.377243      4.370768      5.319519
  C      -3.022559      4.540228      5.311044
  C      -3.826366      4.950361      2.395270
  C     -10.865122     -2.492130      4.981010
  C      -9.339691     -2.624758      5.091606
  C      -8.645546     -1.286446      5.027265
  C      -8.306510     -0.714050      3.790720
  C      -7.710053      0.545047      3.720839
  C      -7.426123      1.252477      4.888773
  C      -7.762521      0.700094      6.132625
  C      -7.564854      1.475229      7.392193
  O      -8.313553      1.330227      8.367963
  N      -6.504667      2.371429      7.374657
  C      -6.480132      3.388106      8.250910
  C      -8.377337     -0.559269      6.190063
  H      -3.686031     -4.495441      5.750974
  H      -4.533939     -3.205650      6.633085
  H      -5.160540     -4.869796      6.678772
  H      -5.687736     -4.756283      4.224940
  H      -6.528193     -3.480572      5.116158
  H      -4.391593     -4.162525      2.320619
  H      -3.395544     -2.420815      0.853224
  H      -3.386612     -0.027563      1.584258
  H      -2.733559     -0.337210      5.662236
  H      -5.331949     -1.157064      5.249620
  H      -2.509220      2.981086     -1.034226
  H      -3.608616      2.862001      0.364142
  H      -4.033617      3.903482     -1.009652
  H      -1.623275      4.342384      0.862396
  H      -2.060014      5.396572     -0.489320
  H      -3.513673      7.246638     -0.090327
  H      -5.111249      8.462420      1.375946
  H      -5.940435      7.393322      3.478912
  H      -2.452034      5.243029      4.694468
  H      -3.513233      3.941475      2.671022
  H     -11.146368     -2.010975      4.032894
  H     -11.262091     -1.874236      5.799472
  H     -11.353442     -3.476745      5.024656
  H      -8.969636     -3.269559      4.278256
  H      -9.084125     -3.125905      6.038761
  H      -8.506701     -1.271545      2.871879
  H      -7.442212      0.973926      2.754214
  H      -6.966372      2.240254      4.840078
  H      -7.292145      3.624733      8.954475
  H      -8.649155     -0.963407      7.168240
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5658570-sC8d/orca E -6093.818523452202
  N      -3.354170      1.001903      7.231118
  Mo     -4.310512      2.807284      6.830109
  N      -5.349738      4.059734      8.139296
  C      -4.722146      4.867211      9.147333
  C      -3.729451      3.922701      9.835505
  N      -2.974722      3.133892      8.803881
  C      -2.653297      1.777885      9.354345
  C      -2.354421      0.770020      8.250186
  C      -1.749693      3.910122      8.409250
  C      -1.329005      3.687154      6.947767
  N      -2.550480      3.694854      6.204905
  H      -1.335127      0.896108      7.847837
  H      -2.414707     -0.248711      8.671515
  H      -1.826401      1.841487     10.082392
  H      -3.553519      1.439409      9.883876
  H      -0.632081      4.486778      6.643198
  H      -0.810009      2.723424      6.823728
  H      -2.010258      4.971842      8.512755
  H      -0.928860      3.687856      9.112596
  H      -5.435718      5.267127      9.888430
  H      -4.206039      5.716038      8.672312
  H      -4.305820      3.210018     10.439015
  H      -3.030895      4.453571     10.503650
  C      -4.676537     -4.118169      6.033432
  C      -5.531720     -3.826513      4.793562
  C      -4.916816     -2.783770      3.893357
  C      -4.367621     -3.119009      2.649793
  C      -3.810007     -2.137989      1.821937
  C      -3.793849     -0.806050      2.227379
  C      -4.314040     -0.453767      3.481525
  C      -4.345272      0.992432      3.879624
  O      -4.601314      1.869388      3.048212
  N      -4.107979      1.291814      5.206467
  C      -3.362492      0.493869      6.008441
  C      -4.873704     -1.443425      4.299736
  C      -3.195483      3.545215     -0.388533
  C      -2.475338      4.724925      0.280133
  C      -3.387199      5.512430      1.189307
  C      -3.852689      6.786114      0.840669
  C      -4.754973      7.470028      1.663152
  C      -5.212112      6.885546      2.842242
  C      -4.734174      5.622493      3.220612
  C      -5.274448      4.962759      4.456903
  O      -6.487251      4.949582      4.685236
  N      -4.377233      4.371599      5.319635
  C      -3.022550      4.541170      5.311580
  C      -3.825783      4.949449      2.395372
  C     -10.866043     -2.491545      4.985385
  C      -9.340383     -2.624731      5.092146
  C      -8.646060     -1.286518      5.027663
  C      -8.306916     -0.714199      3.791134
  C      -7.710319      0.544849      3.721226
  C      -7.426366      1.252290      4.889133
  C      -7.762884      0.699961      6.132996
  C      -7.565134      1.475050      7.392572
  O      -8.313384      1.329617      8.368605
  N      -6.505116      2.371497      7.374850
  C      -6.480396      3.387784      8.251488
  C      -8.377814     -0.559326      6.190461
  H      -3.683707     -4.495140      5.746693
  H      -4.530640     -3.205913      6.630589
  H      -5.157174     -4.870123      6.675912
  H      -5.687273     -4.754872      4.222769
  H      -6.526496     -3.479580      5.115817
  H      -4.390862     -4.160285      2.318427
  H      -3.395852     -2.417717      0.851391
  H      -3.387736     -0.024691      1.583162
  H      -2.734317     -0.336237      5.661110
  H      -5.331771     -1.156118      5.248624
  H      -2.507222      2.977548     -1.031960
  H      -3.606902      2.859434      0.366260
  H      -4.031893      3.899515     -1.008583
  H      -1.622022      4.340848      0.863498
  H      -2.058895      5.393696     -0.489211
  H      -3.512661      7.243946     -0.091806
  H      -5.110713      8.460635      1.373170
  H      -5.940354      7.393006      3.476693
  H      -2.451858      5.243816      4.694980
  H      -3.512628      3.940802      2.671980
  H     -11.149382     -2.009250      4.038474
  H     -11.260884     -1.874437      5.805467
  H     -11.354546     -3.476065      5.029129
  H      -8.972457     -3.268665      4.277157
  H      -9.082678     -3.127044      6.038109
  H      -8.507117     -1.271732      2.872320
  H      -7.442394      0.973667      2.754599
  H      -6.966437      2.239988      4.840432
  H      -7.291952      3.623568      8.955874
  H      -8.649701     -0.963376      7.168657
