113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5770.860782815041
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  H      -4.604429     -1.832736      4.517730
  H      -5.582560     -2.799956      5.387683
  H      -5.934780     -2.472982      3.832657
  N      -4.715490     -4.578070      5.860208
  N      -5.171101     -4.710670      7.198578
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5770.963788310642
  N      -3.671597     -3.211391      2.135027
  C      -3.769002     -4.112771      1.021534
  C      -3.021136     -5.425003      1.334673
  N      -3.591152     -5.986905      2.555754
  C      -4.833711     -6.675116      2.264184
  C      -5.695284     -6.661481      3.501639
  N      -5.806968     -5.313390      4.025153
  Mo     -4.020343     -4.290678      3.901344
  N      -2.709364     -5.340557      5.077399
  C      -1.829094     -6.110347      4.236997
  C      -2.657175     -6.893944      3.223415
  H      -1.218020     -6.831711      4.794428
  H      -1.116540     -5.460393      3.692794
  H      -3.231973     -7.641966      3.775887
  H      -2.016200     -7.414482      2.494990
  H      -6.666438     -7.090355      3.218979
  H      -5.260982     -7.336833      4.264294
  H      -5.365302     -6.128933      1.482935
  H      -4.643610     -7.700509      1.908348
  H      -3.396554     -3.709974      0.071021
  H      -4.829407     -4.341612      0.862867
  H      -1.969073     -5.189389      1.522178
  H      -3.077572     -6.142987      0.498996
  C       1.609223     -0.112863      1.639848
  C       0.394235     -1.012811      1.864300
  C      -0.567201     -1.143456      0.670123
  C      -1.135692      0.230885      0.290540
  C       0.199872     -1.677874     -0.553432
  C      -1.693438     -2.188276      0.919872
  C      -2.566220     -2.240159      2.203511
  C      -1.733068     -2.672799      3.433660
  C      -3.218534     -0.859516      2.432908
  C      -7.604227     -2.540588      0.943339
  C      -7.416353     -3.763189      1.838329
  C      -8.676973     -4.249800      2.572708
  C      -9.423884     -3.086856      3.240192
  C      -9.649618     -4.882487      1.559399
  C      -8.320378     -5.378797      3.573986
  C      -7.165416     -5.256929      4.626976
  C      -7.338689     -6.442986      5.616685
  C      -7.434135     -4.006082      5.453403
  C      -0.262615     -2.779992      9.991455
  C      -0.989288     -3.346218      8.771006
  C      -0.393345     -4.636660      8.170877
  C      -0.567759     -5.805612      9.143714
  C       1.113681     -4.439109      7.930255
  C      -0.996521     -4.933524      6.771574
  C      -2.440273     -5.462251      6.507716
  C      -3.500332     -4.637284      7.236915
  C      -2.624059     -6.937790      6.938802
  H       1.309630      0.901834      1.383714
  H       2.198207     -0.067973      2.556630
  H       2.252058     -0.497742      0.850243
  H       0.755909     -2.009478      2.133335
  H      -0.161113     -0.617407      2.716490
  H      -1.954845      0.123629     -0.420373
  H      -1.500753      0.772071      1.159462
  H      -0.365562      0.837880     -0.184369
  H       0.725696     -2.602153     -0.310583
  H       0.928826     -0.951620     -0.908608
  H      -0.490941     -1.883895     -1.371650
  H      -2.379733     -2.062727      0.076220
  H      -1.228853     -3.174837      0.815576
  H      -1.400222     -1.835637      4.049356
  H      -0.854099     -3.241101      3.130298
  H      -2.383901     -3.335858      4.039646
  H      -4.082138     -0.975818      3.082591
  H      -2.526920     -0.145070      2.877282
  H      -3.580702     -0.463081      1.485904
  H      -6.660741     -2.304277      0.450580
  H      -8.352492     -2.717632      0.170678
  H      -7.903580     -1.669009      1.522509
  H      -6.631642     -3.545720      2.571019
  H      -7.059284     -4.593383      1.219599
  H      -9.954965     -2.504656      2.487361
  H     -10.162324     -3.465287      3.946725
  H      -8.750113     -2.417766      3.766933
  H     -10.530693     -5.271341      2.071288
  H      -9.176504     -5.705921      1.022895
  H      -9.983548     -4.148239      0.827298
  H      -8.116974     -6.268766      2.971674
  H      -9.228688     -5.597710      4.144673
  H      -6.466998     -6.502600      6.267456
  H      -7.448614     -7.395407      5.099308
  H      -8.222905     -6.290936      6.234775
  H      -8.489018     -3.968339      5.719946
  H      -6.857652     -4.029304      6.372262
  H      -7.184192     -3.137935      4.876996
  H      -0.172592     -3.525522     10.780037
  H       0.732350     -2.418733      9.737300
  H      -0.830346     -1.938500     10.390066
  H      -1.001966     -2.575428      7.993645
  H      -2.020899     -3.542092      9.064685
  H      -0.281234     -6.743439      8.669830
  H      -1.598271     -5.885338      9.484056
  H       0.066000     -5.667402     10.019632
  H       1.543626     -5.325194      7.461962
  H       1.642168     -4.271745      8.866832
  H       1.291206     -3.587185      7.273007
  H      -0.323503     -5.655281      6.299118
  H      -0.915870     -4.007955      6.188299
  H      -3.587959     -4.936158      8.286031
  H      -3.250955     -3.581045      7.189670
  H      -4.450045     -4.825941      6.713889
  H      -3.526737     -7.322266      6.461079
  H      -1.784152     -7.563818      6.640326
  H      -2.744155     -7.027842      8.015090
  N      -5.083623     -2.544823      4.518825
  H      -4.489141     -1.715055      4.558960
  H      -5.492086     -2.641412      5.444672
  H      -5.852020     -2.308632      3.890824
  N      -4.679790     -4.463785      5.920909
  N      -5.124376     -4.584645      7.304441
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.033879085590
  N      -3.683237     -3.214308      2.148137
  C      -3.771455     -4.122428      1.029711
  C      -3.014509     -5.428320      1.343698
  N      -3.588758     -5.992958      2.569202
  C      -4.832948     -6.688358      2.267081
  C      -5.705754     -6.678256      3.489852
  N      -5.830712     -5.323334      4.016196
  Mo     -4.032556     -4.287556      3.920061
  N      -2.705255     -5.339795      5.098458
  C      -1.819972     -6.110373      4.254082
  C      -2.646179     -6.899364      3.244352
  H      -1.204257     -6.829562      4.813174
  H      -1.108534     -5.459390      3.706168
  H      -3.219806     -7.650940      3.796901
  H      -2.001673     -7.418307      2.515580
  H      -6.669412     -7.113092      3.193112
  H      -5.278407     -7.353220      4.258685
  H      -5.361002     -6.143029      1.479608
  H      -4.633226     -7.713430      1.911298
  H      -3.398849     -3.716705      0.079035
  H      -4.831735     -4.359698      0.866505
  H      -1.962335     -5.186868      1.534416
  H      -3.064109     -6.149309      0.507671
  C       1.598409     -0.102509      1.638249
  C       0.383011     -1.004209      1.867645
  C      -0.579375     -1.144015      0.672440
  C      -1.150720      0.229325      0.284038
  C       0.188918     -1.685651     -0.548891
  C      -1.704759     -2.190366      0.928911
  C      -2.575821     -2.233235      2.213671
  C      -1.740339     -2.656794      3.450056
  C      -3.227999     -0.847683      2.430872
  C      -7.601686     -2.545678      0.893252
  C      -7.428771     -3.765267      1.799052
  C      -8.697274     -4.242555      2.530885
  C      -9.442841     -3.068878      3.187543
  C      -9.667277     -4.877616      1.514874
  C      -8.352969     -5.370535      3.543836
  C      -7.205090     -5.256433      4.611169
  C      -7.398987     -6.437215      5.605426
  C      -7.472549     -3.997286      5.435489
  C      -0.204555     -2.795514     10.012052
  C      -0.946627     -3.358874      8.796968
  C      -0.352165     -4.644096      8.179543
  C      -0.506804     -5.821337      9.149637
  C       1.151502     -4.437649      7.916963
  C      -0.974965     -4.935232      6.785979
  C      -2.418608     -5.469164      6.539291
  C      -3.462061     -4.640133      7.301057
  C      -2.595951     -6.949352      6.961480
  H       1.297910      0.914192      1.374829
  H       2.190006     -0.049891      2.556871
  H       2.245158     -0.491174      0.848508
  H       0.746228     -2.001756      2.143985
  H      -0.175243     -0.604265      2.720005
  H      -1.972472      0.116759     -0.428792
  H      -1.518729      0.778156      1.151809
  H      -0.379449      0.837322     -0.195851
  H       0.717753     -2.611036     -0.299931
  H       0.919616     -0.958734     -0.910555
  H      -0.503763     -1.898577     -1.368751
  H      -2.393110     -2.072253      0.082393
  H      -1.237608     -3.179391      0.830386
  H      -1.408530     -1.814418      4.063701
  H      -0.858491     -3.228640      3.151269
  H      -2.386093     -3.320757      4.065055
  H      -4.093510     -0.951484      3.081580
  H      -2.533834     -0.126241      2.869572
  H      -3.591496     -0.458369      1.477108
  H      -6.649793     -2.316506      0.404326
  H      -8.347316     -2.721360      0.112685
  H      -7.900974     -1.664668      1.465577
  H      -6.647935     -3.548612      2.535503
  H      -7.070156     -4.603598      1.187569
  H      -9.968135     -2.485677      2.426159
  H     -10.190271     -3.439143      3.894669
  H      -8.767888     -2.396482      3.716926
  H     -10.556750     -5.260376      2.024817
  H      -9.193022     -5.709736      0.985259
  H      -9.994677     -4.144444      0.773010
  H      -8.153195     -6.265702      2.943750
  H      -9.269346     -5.581199      4.110196
  H      -6.532722     -6.500604      6.267989
  H      -7.513910     -7.395256      5.092955
  H      -8.291186     -6.271546      6.214703
  H      -8.532859     -3.952618      5.691871
  H      -6.904787     -4.019065      6.365373
  H      -7.214088     -3.121652      4.862994
  H      -0.098263     -3.547060     10.798404
  H       0.788538     -2.426113      9.746596
  H      -0.771434     -1.956751     10.426410
  H      -0.975348     -2.582001      8.021716
  H      -1.976427     -3.562978      9.103584
  H      -0.221889     -6.759168      8.665883
  H      -1.535357     -5.909259      9.506242
  H       0.141010     -5.684824     10.020041
  H       1.579904     -5.321869      7.435267
  H       1.695728     -4.272412      8.849245
  H       1.316759     -3.578118      7.259788
  H      -0.305102     -5.653194      6.297358
  H      -0.906812     -4.003767      6.206132
  H      -3.519404     -4.944877      8.364957
  H      -3.209051     -3.581150      7.255889
  H      -4.436379     -4.841857      6.770977
  H      -3.508519     -7.333053      6.494785
  H      -1.758085     -7.575073      6.644426
  H      -2.699036     -7.046623      8.042625
  N      -5.110701     -2.522739      4.532072
  H      -4.521348     -1.686533      4.575363
  H      -5.522929     -2.622489      5.456639
  H      -5.876788     -2.290080      3.895291
  N      -4.692032     -4.459192      5.937785
  N      -5.143593     -4.589656      7.390362
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.084521688199
  N      -3.697823     -3.215651      2.168408
  C      -3.775499     -4.128684      1.044813
  C      -3.010834     -5.428074      1.358081
  N      -3.590618     -5.996631      2.586087
  C      -4.836916     -6.697315      2.270335
  C      -5.721634     -6.690262      3.479055
  N      -5.856832     -5.330873      4.006357
  Mo     -4.049697     -4.282238      3.945066
  N      -2.704940     -5.338759      5.120819
  C      -1.815798     -6.110161      4.271571
  C      -2.641411     -6.903386      3.266589
  H      -1.195867     -6.827165      4.831136
  H      -1.105564     -5.458873      3.719810
  H      -3.215012     -7.658375      3.817431
  H      -1.995083     -7.420006      2.536153
  H      -6.680390     -7.128446      3.169582
  H      -5.304015     -7.365493      4.254523
  H      -5.358491     -6.151115      1.476763
  H      -4.628302     -7.721135      1.913224
  H      -3.402407     -3.718236      0.095562
  H      -4.834749     -4.373182      0.875958
  H      -1.959041     -5.182618      1.553668
  H      -3.053461     -6.150727      0.521581
  C       1.587555     -0.096818      1.638163
  C       0.371077     -0.997401      1.875209
  C      -0.592734     -1.147591      0.680104
  C      -1.164265      0.224383      0.279944
  C       0.175049     -1.700302     -0.537717
  C      -1.718532     -2.193376      0.946070
  C      -2.588258     -2.224887      2.231496
  C      -1.751206     -2.636887      3.473723
  C      -3.239908     -0.835788      2.435836
  C      -7.598548     -2.551903      0.842773
  C      -7.435789     -3.766788      1.759094
  C      -8.711063     -4.240041      2.485447
  C      -9.460994     -3.059547      3.129758
  C      -9.673279     -4.881271      1.465052
  C      -8.376818     -5.364724      3.509605
  C      -7.241366     -5.252972      4.591910
  C      -7.450456     -6.430333      5.585614
  C      -7.516865     -3.991541      5.416443
  C      -0.130801     -2.810356     10.025078
  C      -0.895322     -3.368412      8.819836
  C      -0.310037     -4.650857      8.183544
  C      -0.445019     -5.834506      9.151851
  C       1.188779     -4.439906      7.892913
  C      -0.957813     -4.936751      6.798298
  C      -2.402741     -5.473823      6.569781
  C      -3.424239     -4.638049      7.363949
  C      -2.577551     -6.956353      6.983532
  H       1.288204      0.920897      1.365326
  H       2.182268     -0.034903      2.557180
  H       2.236799     -0.491482      0.849475
  H       0.733908     -1.995049      2.161003
  H      -0.188703     -0.590698      2.726504
  H      -1.988321      0.106657     -0.433757
  H      -1.533789      0.783447      1.144065
  H      -0.391439      0.830318     -0.206131
  H       0.704993     -2.626361     -0.281172
  H       0.908035     -0.975685     -0.907833
  H      -0.519580     -1.920692     -1.357753
  H      -2.408175     -2.083828      0.096923
  H      -1.249694     -3.184641      0.854962
  H      -1.421086     -1.789257      4.084367
  H      -0.867045     -3.212402      3.180722
  H      -2.389018     -3.300826      4.099766
  H      -4.107444     -0.926048      3.087892
  H      -2.543696     -0.108199      2.867988
  H      -3.604443     -0.453906      1.476319
  H      -6.639992     -2.325017      0.359437
  H      -8.338798     -2.729435      0.053672
  H      -7.902826     -1.663561      1.406896
  H      -6.660511     -3.547596      2.501014
  H      -7.070463     -4.611228      1.156185
  H      -9.980918     -2.477453      2.359893
  H     -10.216654     -3.424430      3.835322
  H      -8.789446     -2.381672      3.663156
  H     -10.570029     -5.261609      1.970205
  H      -9.193746     -5.719272      0.943705
  H      -9.995430     -4.151246      0.713513
  H      -8.175009     -6.264214      2.912687
  H      -9.300789     -5.571690      4.069253
  H      -6.589849     -6.493574      6.259668
  H      -7.565033     -7.392681      5.075270
  H      -8.351122     -6.257429      6.185165
  H      -8.582851     -3.949431      5.660499
  H      -6.958607     -4.011812      6.357236
  H      -7.258911     -3.104675      4.853568
  H      -0.007658     -3.566934     10.808342
  H       0.859813     -2.437198      9.744395
  H      -0.690628     -1.972507     10.457142
  H      -0.940663     -2.586518      8.047067
  H      -1.921504     -3.576083      9.143504
  H      -0.166883     -6.773038      8.658889
  H      -1.469180     -5.927430      9.528289
  H       0.219723     -5.701026     10.013326
  H       1.610718     -5.323052      7.397388
  H       1.752647     -4.277261      8.817274
  H       1.341468     -3.574726      7.235071
  H      -0.294166     -5.652715      6.293840
  H      -0.900854     -4.000870      6.221117
  H      -3.449216     -4.945920      8.433380
  H      -3.168420     -3.578525      7.320193
  H      -4.427463     -4.852401      6.822811
  H      -3.500362     -7.337007      6.529437
  H      -1.744443     -7.583675      6.648568
  H      -2.663131     -7.059510      8.068404
  N      -5.138380     -2.492575      4.552097
  H      -4.553244     -1.651915      4.600078
  H      -5.552737     -2.600505      5.476003
  H      -5.899348     -2.261066      3.906378
  N      -4.709143     -4.450838      5.955830
  N      -5.164464     -4.588003      7.470930
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.121291024191
  N      -3.714114     -3.218180      2.192578
  C      -3.780093     -4.134333      1.064574
  C      -3.008118     -5.426551      1.377117
  N      -3.593511     -5.999777      2.605629
  C      -4.839599     -6.704876      2.274571
  C      -5.737389     -6.700560      3.469395
  N      -5.882963     -5.338492      3.995398
  Mo     -4.069459     -4.277045      3.973917
  N      -2.705789     -5.337136      5.142361
  C      -1.814031     -6.108272      4.288661
  C      -2.639392     -6.906058      3.289651
  H      -1.189517     -6.822261      4.848194
  H      -1.105798     -5.456878      3.732666
  H      -3.212972     -7.664384      3.837974
  H      -1.992258     -7.419734      2.556772
  H      -6.691133     -7.141786      3.147559
  H      -5.330747     -7.375597      4.251938
  H      -5.352895     -6.157903      1.474689
  H      -4.621081     -7.726659      1.915966
  H      -3.406640     -3.718052      0.117733
  H      -4.837441     -4.385652      0.889268
  H      -1.957370     -5.177460      1.578627
  H      -3.043247     -6.150537      0.540616
  C       1.573752     -0.093389      1.643886
  C       0.356673     -0.992224      1.888392
  C      -0.607268     -1.153906      0.693248
  C      -1.178503      0.215566      0.279737
  C       0.160865     -1.718623     -0.519441
  C      -1.733384     -2.198653      0.968685
  C      -2.603051     -2.217736      2.253655
  C      -1.764848     -2.615670      3.501371
  C      -3.254358     -0.826272      2.443120
  C      -7.594200     -2.560648      0.792485
  C      -7.440403     -3.769855      1.718769
  C      -8.721630     -4.238425      2.439995
  C      -9.474654     -3.051575      3.072047
  C      -9.676641     -4.885160      1.415995
  C      -8.397669     -5.359197      3.474182
  C      -7.275105     -5.249403      4.570363
  C      -7.498560     -6.423593      5.563335
  C      -7.558936     -3.987692      5.394783
  C      -0.052684     -2.824922     10.031002
  C      -0.841004     -3.375548      8.837006
  C      -0.268832     -4.656279      8.181829
  C      -0.386698     -5.845637      9.147252
  C       1.224382     -4.443576      7.862714
  C      -0.942150     -4.936407      6.806044
  C      -2.389357     -5.475380      6.596303
  C      -3.384095     -4.632056      7.421627
  C      -2.563125     -6.958592      7.003596
  H       1.276014      0.924122      1.360609
  H       2.170568     -0.021228      2.562836
  H       2.225544     -0.494326      0.857729
  H       0.718538     -1.988908      2.184803
  H      -0.205025     -0.578630      2.737230
  H      -2.003513      0.092078     -0.434880
  H      -1.550199      0.785136      1.138471
  H      -0.404315      0.818541     -0.211910
  H       0.691200     -2.644320     -0.254250
  H       0.895916     -0.997477     -0.897856
  H      -0.534401     -1.947072     -1.339326
  H      -2.422748     -2.098651      0.116594
  H      -1.262683     -3.191302      0.886334
  H      -1.437321     -1.762264      4.107607
  H      -0.878592     -3.194383      3.215224
  H      -2.392141     -3.278594      4.140300
  H      -4.123808     -0.902420      3.096042
  H      -2.556815     -0.092805      2.867725
  H      -3.619266     -0.452924      1.478281
  H      -6.630533     -2.335960      0.314168
  H      -8.329112     -2.740258     -0.003753
  H      -7.902960     -1.665731      1.347801
  H      -6.669801     -3.548234      2.465531
  H      -7.068739     -4.620031      1.125080
  H      -9.988785     -2.470602      2.294802
  H     -10.237695     -3.410528      3.775719
  H      -8.806540     -2.369257      3.608806
  H     -10.579882     -5.262520      1.916070
  H      -9.193010     -5.728485      0.903045
  H      -9.993312     -4.158787      0.655711
  H      -8.194583     -6.262634      2.881007
  H      -9.328687     -5.562397      4.026661
  H      -6.644084     -6.485711      6.248049
  H      -7.612410     -7.389441      5.055527
  H      -8.406740     -6.244774      6.153198
  H      -8.629777     -3.950083      5.626629
  H      -7.009821     -4.007172      6.344495
  H      -7.304478     -3.089574      4.843071
  H       0.085661     -3.586132     10.810115
  H       0.935238     -2.450866      9.734954
  H      -0.602214     -1.987253     10.480641
  H      -0.901517     -2.589124      8.067561
  H      -1.862956     -3.583757      9.177928
  H      -0.117847     -6.784563      8.645453
  H      -1.405487     -5.941503      9.542928
  H       0.294452     -5.717041      9.998925
  H       1.637505     -5.325583      7.353758
  H       1.808057     -4.284472      8.777624
  H       1.365602     -3.573847      7.204879
  H      -0.286338     -5.651302      6.286993
  H      -0.894826     -3.997313      6.231166
  H      -3.376230     -4.941071      8.490812
  H      -3.126948     -3.572529      7.377665
  H      -4.418193     -4.859112      6.867706
  H      -3.495986     -7.335450      6.563924
  H      -1.736534     -7.588144      6.651450
  H      -2.630271     -7.066472      8.091300
  N      -5.166370     -2.460731      4.574525
  H      -4.585063     -1.616879      4.628028
  H      -5.581648     -2.580909      5.497380
  H      -5.920732     -2.229760      3.919824
  N      -4.727739     -4.440327      5.971692
  N      -5.180842     -4.581406      7.543576
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.148519238968
  N      -3.732144     -3.221852      2.219734
  C      -3.785856     -4.139000      1.088078
  C      -3.007353     -5.423907      1.400184
  N      -3.598374     -6.002447      2.627216
  C      -4.842268     -6.711092      2.279921
  C      -5.753922     -6.708861      3.461576
  N      -5.909077     -5.345629      3.983431
  Mo     -4.092303     -4.272202      4.005926
  N      -2.708280     -5.334904      5.161992
  C      -1.815274     -6.104789      4.304465
  C      -2.641095     -6.907611      3.312790
  H      -1.185721     -6.815020      4.863482
  H      -1.109807     -5.453616      3.743543
  H      -3.214354     -7.668923      3.858546
  H      -1.994388     -7.418169      2.576665
  H      -6.703086     -7.152613      3.128284
  H      -5.359036     -7.383284      4.251457
  H      -5.346035     -6.163569      1.473665
  H      -4.613527     -7.730442      1.919980
  H      -3.412120     -3.716133      0.144387
  H      -4.840760     -4.396351      0.905638
  H      -1.958189     -5.171583      1.608397
  H      -3.034746     -6.149066      0.564104
  C       1.557618     -0.090705      1.657399
  C       0.340403     -0.987559      1.908490
  C      -0.622100     -1.161558      0.712899
  C      -1.192639      0.204393      0.284806
  C       0.147806     -1.738540     -0.493064
  C      -1.748507     -2.205189      0.996830
  C      -2.620412     -2.212019      2.279900
  C      -1.781659     -2.594147      3.532799
  C      -3.272207     -0.819468      2.452882
  C      -7.587258     -2.574706      0.742543
  C      -7.442448     -3.776903      1.679151
  C      -8.729247     -4.239066      2.395635
  C      -9.483647     -3.045558      3.014830
  C      -9.678200     -4.890801      1.369173
  C      -8.415871     -5.354818      3.439330
  C      -7.305831     -5.245121      4.547351
  C      -7.542400     -6.416072      5.540287
  C      -7.596084     -3.983424      5.370308
  C       0.030804     -2.839001     10.028375
  C      -0.782964     -3.379991      8.847193
  C      -0.228859     -4.660836      8.174130
  C      -0.333008     -5.854614      9.136494
  C       1.258404     -4.450631      7.826360
  C      -0.928132     -4.934636      6.808831
  C      -2.379320     -5.473400      6.617785
  C      -3.343461     -4.621448      7.471224
  C      -2.553876     -6.955947      7.021828
  H       1.261615      0.925484      1.363048
  H       2.155150     -0.007802      2.576194
  H       2.212255     -0.497887      0.875171
  H       0.700937     -1.982292      2.216342
  H      -0.223889     -0.567330      2.753561
  H      -2.017050      0.074631     -0.431175
  H      -1.567498      0.784187      1.136712
  H      -0.417071      0.803865     -0.211303
  H       0.677893     -2.662929     -0.218295
  H       0.884762     -1.021567     -0.878920
  H      -0.546581     -1.975373     -1.312856
  H      -2.435566     -2.115161      0.141092
  H      -1.275551     -3.198305      0.924258
  H      -1.457755     -1.734463      4.133407
  H      -0.893276     -3.175226      3.254376
  H      -2.396599     -3.255052      4.185896
  H      -4.143633     -0.882091      3.105826
  H      -2.574396     -0.080289      2.869662
  H      -3.636532     -0.455452      1.483055
  H      -6.619427     -2.353229      0.268933
  H      -8.316818     -2.756870     -0.059605
  H      -7.899585     -1.673413      1.287979
  H      -6.675894     -3.552863      2.430221
  H      -7.065209     -4.633107      1.095881
  H      -9.991298     -2.466029      2.230736
  H     -10.253444     -3.397389      3.716537
  H      -8.818405     -2.359921      3.553841
  H     -10.587298     -5.263841      1.864442
  H      -9.192094     -5.739510      0.865105
  H      -9.988877     -4.168736      0.600659
  H      -8.212243     -6.262693      2.851434
  H      -9.353297     -5.553601      3.984660
  H      -6.694015     -6.476158      6.234508
  H      -7.655423     -7.384847      5.035547
  H      -8.456820     -6.232427      6.121142
  H      -8.670553     -3.950364      5.591924
  H      -7.054211     -4.001857      6.326165
  H      -7.346952     -3.075759      4.828332
  H       0.181743     -3.604438     10.802732
  H       1.016249     -2.467933      9.716544
  H      -0.504683     -2.000030     10.494718
  H      -0.856322     -2.589741      8.081398
  H      -1.800359     -3.584617      9.205658
  H      -0.076380     -6.794072      8.626726
  H      -1.345649     -5.950462      9.550845
  H       0.364105     -5.732559      9.977534
  H       1.659791     -5.332194      7.305053
  H       1.861808     -4.296086      8.730511
  H       1.390146     -3.577809      7.168640
  H      -0.281954     -5.650112      6.277042
  H      -0.887982     -3.993744      6.235365
  H      -3.304472     -4.929921      8.536534
  H      -3.086336     -3.562018      7.424651
  H      -4.409096     -4.860711      6.903123
  H      -3.496519     -7.328238      6.597925
  H      -1.735384     -7.588708      6.653931
  H      -2.602289     -7.067168      8.111447
  N      -5.194810     -2.428340      4.596435
  H      -4.616230     -1.582837      4.655898
  H      -5.610661     -2.563372      5.517552
  H      -5.941282     -2.197567      3.932344
  N      -4.748115     -4.427058      5.982871
  N      -5.192115     -4.567961      7.604629
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.169665956993
  N      -3.750562     -3.227484      2.247801
  C      -3.792179     -4.143742      1.113173
  C      -3.008062     -5.421674      1.425221
  N      -3.604528     -6.005903      2.649237
  C      -4.844522     -6.717566      2.285573
  C      -5.770015     -6.716500      3.454906
  N      -5.934012     -5.353038      3.970101
  Mo     -4.116967     -4.268816      4.039643
  N      -2.710877     -5.332922      5.178380
  C      -1.818020     -6.101015      4.317733
  C      -2.645397     -6.909465      3.334730
  H      -1.182893     -6.806826      4.875896
  H      -1.116077     -5.450553      3.750796
  H      -3.217741     -7.673159      3.878746
  H      -2.000326     -7.417230      2.594774
  H      -6.714885     -7.162519      3.111275
  H      -5.386775     -7.389911      4.252039
  H      -5.338303     -6.170023      1.472989
  H      -4.605722     -7.734480      1.924889
  H      -3.418271     -3.714125      0.172923
  H      -4.844471     -4.406220      0.923378
  H      -1.960829     -5.166380      1.640360
  H      -3.027789     -6.148004      0.589889
  C       1.540293     -0.087702      1.679810
  C       0.323502     -0.983229      1.935486
  C      -0.635611     -1.169904      0.738533
  C      -1.205651      0.191700      0.295510
  C       0.138232     -1.758164     -0.459396
  C      -1.762088     -2.212989      1.028743
  C      -2.638977     -2.208778      2.308278
  C      -1.800320     -2.574226      3.566185
  C      -3.292115     -0.815998      2.463253
  C      -7.580628     -2.591133      0.696389
  C      -7.444562     -3.786144      1.642597
  C      -8.736141     -4.241104      2.355082
  C      -9.489881     -3.041111      2.962719
  C      -9.681157     -4.896327      1.327290
  C      -8.432655     -5.351955      3.406679
  C      -7.333077     -5.241250      4.523587
  C      -7.581311     -6.409098      5.517458
  C      -7.627026     -3.979172      5.343771
  C       0.114083     -2.850663     10.017109
  C      -0.724141     -3.381313      8.848975
  C      -0.191121     -4.664367      8.161405
  C      -0.286095     -5.860701      9.121695
  C       1.290692     -4.461097      7.787321
  C      -0.914484     -4.931986      6.806672
  C      -2.371215     -5.468144      6.633175
  C      -3.302438     -4.605647      7.509477
  C      -2.548408     -6.948788      7.038643
  H       1.245605      0.926326      1.374458
  H       2.136726      0.005834      2.598927
  H       2.198608     -0.500370      0.902685
  H       0.682824     -1.975254      2.254931
  H      -0.244595     -0.557335      2.775753
  H      -2.027779      0.055207     -0.422769
  H      -1.585228      0.780529      1.139829
  H      -0.428660      0.788035     -0.203331
  H       0.667827     -2.680438     -0.174525
  H       0.876884     -1.045154     -0.850935
  H      -0.553527     -2.003398     -1.279733
  H      -2.444667     -2.132745      0.168365
  H      -1.286283     -3.205720      0.966498
  H      -1.480792     -1.707706      4.159989
  H      -0.909628     -3.156696      3.295929
  H      -2.401978     -3.232223      4.234243
  H      -4.165774     -0.865947      3.115011
  H      -2.595015     -0.071170      2.872350
  H      -3.654559     -0.462054      1.488405
  H      -6.609413     -2.373560      0.226951
  H      -8.305340     -2.775714     -0.110438
  H      -7.895353     -1.684062      1.232145
  H      -6.681340     -3.560257      2.397376
  H      -7.062932     -4.648159      1.069687
  H      -9.991048     -2.462596      2.172986
  H     -10.265427     -3.385504      3.662718
  H      -8.826278     -2.353738      3.503115
  H     -10.595171     -5.264206      1.818713
  H      -9.194511     -5.750141      0.831182
  H      -9.986024     -4.178236      0.551916
  H      -8.229775     -6.264528      2.824883
  H      -9.375555     -5.545816      3.945667
  H      -6.738548     -6.467040      6.219693
  H      -7.693910     -7.380190      5.015981
  H      -8.500517     -6.221434      6.090682
  H      -8.703889     -3.949724      5.558219
  H      -7.089706     -3.995836      6.302940
  H      -7.383944     -3.064677      4.808244
  H       0.273768     -3.619437     10.787314
  H       1.097808     -2.486103      9.690527
  H      -0.405318     -2.008704     10.497307
  H      -0.806814     -2.588432      8.086114
  H      -1.737491     -3.578638      9.223521
  H      -0.043276     -6.801225      8.605854
  H      -1.292678     -5.953658      9.552793
  H       0.425274     -5.745780      9.952453
  H       1.678586     -5.343511      7.256217
  H       1.912010     -4.311455      8.680717
  H       1.416095     -3.586932      7.129132
  H      -0.278989     -5.650142      6.265156
  H      -0.878468     -3.990896      6.233044
  H      -3.235901     -4.911853      8.569727
  H      -3.046386     -3.546240      7.456943
  H      -4.398848     -4.856135      6.926237
  H      -3.500387     -7.316088      6.631193
  H      -1.739072     -7.586081      6.657377
  H      -2.578670     -7.061189      8.129532
  N      -5.223041     -2.397417      4.613842
  H      -4.645723     -1.551786      4.679018
  H      -5.639883     -2.547934      5.532410
  H      -5.960669     -2.167156      3.939635
  N      -4.768275     -4.410997      5.986212
  N      -5.195687     -4.545860      7.649912
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.187501288756
  N      -3.769191     -3.234218      2.277161
  C      -3.799728     -4.147716      1.139624
  C      -3.010976     -5.419611      1.451125
  N      -3.612414     -6.010074      2.671101
  C      -4.847504     -6.724165      2.291339
  C      -5.786274     -6.723756      3.448965
  N      -5.958028     -5.360734      3.956532
  Mo     -4.142829     -4.267035      4.075830
  N      -2.712690     -5.332077      5.192352
  C      -1.821681     -6.098165      4.328676
  C      -2.652101     -6.912111      3.355005
  H      -1.180511     -6.799436      4.885370
  H      -1.123914     -5.448865      3.754598
  H      -3.222854     -7.677666      3.898334
  H      -2.009714     -7.417451      2.610705
  H      -6.727196     -7.171398      3.095543
  H      -5.414310     -7.396554      4.252661
  H      -5.331435     -6.176599      1.472933
  H      -4.599477     -7.738785      1.930084
  H      -3.425834     -3.711334      0.202812
  H      -4.849597     -4.414314      0.942782
  H      -1.965744     -5.161660      1.672790
  H      -3.023583     -6.146705      0.616332
  C       1.523197     -0.084599      1.708896
  C       0.307026     -0.979198      1.967947
  C      -0.647752     -1.178374      0.769279
  C      -1.217251      0.178580      0.311551
  C       0.131146     -1.777043     -0.420081
  C      -1.774387     -2.221217      1.064112
  C      -2.658255     -2.207588      2.339068
  C      -1.820000     -2.556903      3.601646
  C      -3.313107     -0.814923      2.475653
  C      -7.574239     -2.608245      0.653883
  C      -7.446876     -3.796347      1.608957
  C      -8.742936     -4.244131      2.317432
  C      -9.495303     -3.038133      2.914586
  C      -9.685040     -4.901662      1.288481
  C      -8.448798     -5.350619      3.375683
  C      -7.358181     -5.238691      4.499888
  C      -7.617636     -6.404090      5.494717
  C      -7.653801     -3.975874      5.316880
  C       0.196608     -2.858064      9.997484
  C      -0.664494     -3.379411      8.842585
  C      -0.154459     -4.667096      8.145322
  C      -0.244151     -5.863320      9.106113
  C       1.322619     -4.475060      7.747326
  C      -0.899905     -4.929867      6.801065
  C      -2.363571     -5.460927      6.643591
  C      -3.261099     -4.585203      7.536266
  C      -2.545333     -6.938565      7.055384
  H       1.229450      0.926825      1.392954
  H       2.117421      0.019040      2.628665
  H       2.185463     -0.502271      0.937374
  H       0.665251     -1.968133      2.298706
  H      -0.265355     -0.548253      2.802964
  H      -2.036166      0.035298     -0.409529
  H      -1.602220      0.775397      1.148128
  H      -0.438707      0.772001     -0.188904
  H       0.659989     -2.696831     -0.125014
  H       0.871427     -1.067709     -0.815953
  H      -0.557074     -2.030349     -1.241334
  H      -2.451089     -2.149946      0.198495
  H      -1.295620     -3.213143      1.012139
  H      -1.504817     -1.683335      4.187822
  H      -0.926986     -3.139917      3.339031
  H      -2.408303     -3.211505      4.284816
  H      -4.189222     -0.853169      3.125180
  H      -2.617244     -0.064730      2.877569
  H      -3.672588     -0.471262      1.495767
  H      -6.599919     -2.394842      0.188610
  H      -8.294243     -2.795274     -0.157033
  H      -7.890858     -1.696039      1.180440
  H      -6.686895     -3.568931      2.367284
  H      -7.061502     -4.663769      1.046080
  H      -9.989876     -2.460401      2.119824
  H     -10.276118     -3.375428      3.612647
  H      -8.832773     -2.350061      3.456178
  H     -10.603369     -5.264158      1.776516
  H      -9.198779     -5.760135      0.799493
  H      -9.984142     -4.187006      0.507328
  H      -8.247018     -6.267809      2.800234
  H      -9.396678     -5.539566      3.908578
  H      -6.780487     -6.460868      6.204203
  H      -7.729967     -7.376704      4.995730
  H      -8.540862     -6.213124      6.061095
  H      -8.732196     -3.948640      5.526417
  H      -7.119295     -3.990500      6.277646
  H      -7.415863     -3.057163      4.784702
  H       0.361524     -3.628618     10.765269
  H       1.179394     -2.503048      9.656984
  H      -0.305759     -2.011202     10.487667
  H      -0.753190     -2.585677      8.080901
  H      -1.674442     -3.566235      9.231754
  H      -0.016097     -6.806026      8.586928
  H      -1.244973     -5.950515      9.552360
  H       0.479949     -5.754794      9.927016
  H       1.695817     -5.360225      7.209824
  H       1.959884     -4.329684      8.630369
  H       1.444658     -3.601661      7.087020
  H      -0.275920     -5.653140      6.253025
  H      -0.865243     -3.990251      6.225102
  H      -3.171448     -4.887631      8.592028
  H      -3.006542     -3.525885      7.474377
  H      -4.386236     -4.845244      6.937492
  H      -3.506202     -7.300419      6.664362
  H      -1.745832     -7.581921      6.663359
  H      -2.558668     -7.049749      8.147167
  N      -5.251869     -2.369127      4.626743
  H      -4.674306     -1.524698      4.696773
  H      -5.670495     -2.533907      5.542111
  H      -5.980269     -2.139853      3.942142
  N      -4.786326     -4.392340      5.981409
  N      -5.188868     -4.514935      7.678426
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.203727001461
  N      -3.787373     -3.241455      2.307374
  C      -3.808191     -4.150885      1.166754
  C      -3.015978     -5.418070      1.476733
  N      -3.621839     -6.015232      2.692158
  C      -4.851578     -6.731164      2.297035
  C      -5.802896     -6.731365      3.443475
  N      -5.981626     -5.369297      3.943565
  Mo     -4.168959     -4.266896      4.114159
  N      -2.713048     -5.333045      5.204778
  C      -1.825846     -6.097712      4.337949
  C      -2.660746     -6.916247      3.373474
  H      -1.178543     -6.794867      4.892491
  H      -1.132637     -5.450094      3.755910
  H      -3.229630     -7.683168      3.916889
  H      -2.021703     -7.419558      2.624635
  H      -6.740042     -7.179962      3.080254
  H      -5.441652     -7.404524      4.252659
  H      -5.326141     -6.183247      1.473569
  H      -4.595326     -7.743650      1.935086
  H      -3.434434     -3.708066      0.233156
  H      -4.855954     -4.420603      0.963559
  H      -1.972612     -5.157909      1.704139
  H      -3.022347     -6.145324      0.642017
  C       1.507006     -0.081287      1.742250
  C       0.291507     -0.975339      2.003713
  C      -0.658511     -1.186391      0.803199
  C      -1.227517      0.165921      0.331577
  C       0.125986     -1.794399     -0.377634
  C      -1.785379     -2.229216      1.101336
  C      -2.677258     -2.207827      2.371238
  C      -1.839251     -2.542323      3.637868
  C      -3.333690     -0.815264      2.489916
  C      -7.567858     -2.624578      0.615493
  C      -7.449522     -3.806868      1.578037
  C      -8.750089     -4.247533      2.282311
  C      -9.500285     -3.036052      2.870672
  C      -9.690069     -4.905549      1.251701
  C      -8.465344     -5.350821      3.345829
  C      -7.382585     -5.238481      4.476539
  C      -7.653359     -6.402201      5.471689
  C      -7.678885     -3.974798      5.290523
  C       0.276644     -2.860463      9.971187
  C      -0.604984     -3.374525      8.829248
  C      -0.118413     -4.669047      8.127549
  C      -0.206351     -5.862393      9.091804
  C       1.354725     -4.491768      7.708452
  C      -0.883543     -4.928935      6.793423
  C      -2.355049     -5.452804      6.650485
  C      -3.219042     -4.560962      7.553396
  C      -2.542822     -6.926416      7.073005
  H       1.213852      0.927366      1.416478
  H       2.098324      0.031617      2.662933
  H       2.173267     -0.503435      0.976418
  H       0.648814     -1.961079      2.345087
  H      -0.285299     -0.539924      2.833432
  H      -2.042762      0.016022     -0.392511
  H      -1.618090      0.769628      1.160725
  H      -0.447399      0.756772     -0.169712
  H       0.653958     -2.711557     -0.072703
  H       0.867791     -1.088296     -0.776718
  H      -0.558257     -2.055248     -1.200021
  H      -2.455531     -2.165876      0.230323
  H      -1.303790     -3.220159      1.059128
  H      -1.527733     -1.661833      4.215936
  H      -0.944129     -3.125242      3.381597
  H      -2.414678     -3.193418      4.335782
  H      -4.212347     -0.842656      3.136526
  H      -2.639225     -0.060084      2.885158
  H      -3.689555     -0.481834      1.505066
  H      -6.590539     -2.415647      0.154373
  H      -8.283537     -2.813235     -0.199096
  H      -7.885484     -1.707955      1.134079
  H      -6.692486     -3.578913      2.339731
  H      -7.061508     -4.679144      1.024116
  H      -9.988046     -2.458309      2.071623
  H     -10.286157     -3.366847      3.566382
  H      -8.838118     -2.348559      3.413815
  H     -10.612449     -5.262566      1.736415
  H      -9.204994     -5.768190      0.768664
  H      -9.983117     -4.193247      0.465963
  H      -8.264896     -6.272147      2.776210
  H      -9.418015     -5.534954      3.872620
  H      -6.822062     -6.459333      6.188175
  H      -7.765353     -7.375526      4.974004
  H      -8.580287     -6.208547      6.031547
  H      -8.758335     -3.948475      5.496285
  H      -7.146638     -3.987435      6.252202
  H      -7.444412     -3.053920      4.759518
  H       0.443745     -3.630938     10.738786
  H       1.259197     -2.517242      9.617876
  H      -0.208875     -2.007009     10.467104
  H      -0.696736     -2.581866      8.066603
  H      -1.612249     -3.548505      9.231290
  H       0.006648     -6.808510      8.572215
  H      -1.202040     -5.941173      9.551295
  H       0.528758     -5.759045      9.903673
  H       1.712779     -5.381568      7.168150
  H       2.005752     -4.349547      8.581964
  H       1.476048     -3.621206      7.044098
  H      -0.271622     -5.659604      6.241928
  H      -0.847948     -3.992401      6.212862
  H      -3.110169     -4.858425      8.605739
  H      -2.966018     -3.502009      7.479510
  H      -4.370521     -4.828717      6.939352
  H      -3.512069     -7.282613      6.698068
  H      -1.753470     -7.577062      6.672591
  H      -2.540517     -7.034090      8.165498
  N      -5.281954     -2.343826      4.636118
  H      -4.702644     -1.501758      4.709442
  H      -5.703181     -2.519976      5.548193
  H      -6.001433     -2.115867      3.941840
  N      -4.801587     -4.371231      5.969731
  N      -5.169892     -4.477154      7.691728
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.218964898516
  N      -3.803750     -3.247489      2.337034
  C      -3.816232     -4.152435      1.193513
  C      -3.022022     -5.416772      1.501100
  N      -3.632006     -6.021078      2.711466
  C      -4.856285     -6.738531      2.302805
  C      -5.819046     -6.739202      3.439726
  N      -6.004876     -5.378047      3.932239
  Mo     -4.195201     -4.267518      4.152475
  N      -2.713092     -5.335340      5.215106
  C      -1.830627     -6.099703      4.345712
  C      -2.670747     -6.921746      3.389809
  H      -1.177748     -6.793374      4.897975
  H      -1.141853     -5.454281      3.755839
  H      -3.238009     -7.689264      3.934027
  H      -2.035316     -7.423852      2.636853
  H      -6.752657     -7.188655      3.067574
  H      -5.467093     -7.413109      4.253250
  H      -5.322516     -6.190478      1.474905
  H      -4.592947     -7.749271      1.940597
  H      -3.442334     -3.703801      0.262936
  H      -4.862260     -4.424135      0.984568
  H      -1.980346     -5.154980      1.733571
  H      -3.023026     -6.143560      0.665920
  C       1.493316     -0.076412      1.777232
  C       0.278422     -0.970124      2.040439
  C      -0.666548     -1.192528      0.838032
  C      -1.234948      0.155189      0.353065
  C       0.123924     -1.809120     -0.334290
  C      -1.793813     -2.235395      1.138476
  C      -2.694631     -2.207726      2.402913
  C      -1.856982     -2.528943      3.673029
  C      -3.352490     -0.815245      2.504120
  C      -7.561598     -2.640937      0.582845
  C      -7.452636     -3.818462      1.551598
  C      -8.757928     -4.252629      2.250929
  C      -9.506000     -3.036395      2.831707
  C      -9.695776     -4.909931      1.217863
  C      -8.482422     -5.353596      3.318674
  C      -7.406619     -5.240513      4.455156
  C      -7.687525     -6.402823      5.450564
  C      -7.703381     -3.975784      5.265986
  C       0.353715     -2.860482      9.940387
  C      -0.546789     -3.368268      8.811008
  C      -0.084455     -4.671415      8.108937
  C      -0.173885     -5.859738      9.078912
  C       1.385371     -4.512179      7.671167
  C      -0.867194     -4.929524      6.784466
  C      -2.347216     -5.444118      6.654692
  C      -3.178773     -4.534356      7.563666
  C      -2.541997     -6.912916      7.091130
  H       1.200532      0.929347      1.442202
  H       2.081181      0.045056      2.699040
  H       2.163531     -0.502742      1.017165
  H       0.634903     -1.952590      2.391887
  H      -0.302815     -0.530546      2.864804
  H      -2.046154     -0.001208     -0.374181
  H      -1.631216      0.764978      1.175008
  H      -0.453167      0.743634     -0.148485
  H       0.650850     -2.723562     -0.019706
  H       0.867241     -1.105943     -0.735711
  H      -0.556016     -2.077072     -1.157966
  H      -2.456898     -2.179093      0.261958
  H      -1.309635     -3.225281      1.105632
  H      -1.548423     -1.641864      4.242842
  H      -0.959945     -3.111318      3.421981
  H      -2.420712     -3.176605      4.384570
  H      -4.233803     -0.832566      3.147274
  H      -2.659658     -0.055285      2.893079
  H      -3.704249     -0.492205      1.514309
  H      -6.581156     -2.436331      0.126456
  H      -8.272801     -2.830659     -0.235459
  H      -7.880045     -1.720689      1.094539
  H      -6.698698     -3.590427      2.316821
  H      -7.062367     -4.694954      1.005761
  H      -9.986696     -2.458165      2.028802
  H     -10.296890     -3.361530      3.524414
  H      -8.844077     -2.350291      3.376967
  H     -10.622030     -5.261778      1.698964
  H      -9.212014     -5.776120      0.739914
  H      -9.982482     -4.199115      0.428475
  H      -8.282837     -6.278581      2.754495
  H      -9.439613     -5.533481      3.839290
  H      -6.862034     -6.460794      6.173784
  H      -7.798427     -7.376525      4.953620
  H      -8.617897     -6.207399      6.004260
  H      -8.783402     -3.949913      5.469383
  H      -7.172587     -3.985678      6.227891
  H      -7.471622     -3.054577      4.733885
  H       0.520272     -3.629529     10.709545
  H       1.336678     -2.531279      9.575204
  H      -0.114861     -1.998990     10.438646
  H      -0.638862     -2.578075      8.045792
  H      -1.551915     -3.527075      9.224512
  H       0.023598     -6.810181      8.561168
  H      -1.165036     -5.927578      9.549897
  H       0.570789     -5.760986      9.882555
  H       1.727646     -5.408123      7.130883
  H       2.048399     -4.372628      8.535952
  H       1.508345     -3.646098      7.001326
  H      -0.267879     -5.669376      6.231851
  H      -0.828572     -3.997264      6.197709
  H      -3.053986     -4.826655      8.613251
  H      -2.927353     -3.476022      7.476358
  H      -4.354259     -4.807980      6.935257
  H      -3.519058     -7.263332      6.731704
  H      -1.762876     -7.571600      6.684188
  H      -2.525278     -7.015409      8.184097
  N      -5.313971     -2.318500      4.638735
  H      -4.730986     -1.480073      4.713437
  H      -5.739323     -2.501068      5.547553
  H      -6.024809     -2.091671      3.935529
  N      -4.816895     -4.347549      5.953859
  N      -5.141085     -4.436280      7.693153
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.235550469612
  N      -3.815860     -3.249891      2.373129
  C      -3.815624     -4.152723      1.228337
  C      -3.018839     -5.413048      1.536088
  N      -3.635545     -6.024161      2.740060
  C      -4.852980     -6.744721      2.315471
  C      -5.832880     -6.744712      3.438660
  N      -6.030470     -5.383804      3.920820
  Mo     -4.224541     -4.263738      4.199046
  N      -2.713045     -5.331388      5.236539
  C      -1.833561     -6.095254      4.366811
  C      -2.675149     -6.922345      3.418383
  H      -1.175575     -6.784357      4.918571
  H      -1.148858     -5.451764      3.770166
  H      -3.241144     -7.690755      3.962653
  H      -2.040563     -7.423105      2.663652
  H      -6.760939     -7.196388      3.053806
  H      -5.493154     -7.418081      4.258840
  H      -5.308684     -6.198041      1.480923
  H      -4.580433     -7.753999      1.955400
  H      -3.440508     -3.699015      0.300921
  H      -4.859048     -4.428534      1.011934
  H      -1.979721     -5.148167      1.775673
  H      -3.011555     -6.140073      0.701008
  C       1.478457     -0.054146      1.772962
  C       0.267842     -0.948153      2.054022
  C      -0.680084     -1.193428      0.858846
  C      -1.253865      0.144690      0.353701
  C       0.109926     -1.826336     -0.305565
  C      -1.804152     -2.236706      1.176271
  C      -2.712206     -2.200016      2.437603
  C      -1.878745     -2.498891      3.714695
  C      -3.375269     -0.808972      2.514387
  C      -7.559758     -2.655654      0.543305
  C      -7.458143     -3.828043      1.518237
  C      -8.768333     -4.258366      2.210809
  C      -9.517576     -3.038594      2.782943
  C      -9.701388     -4.916942      1.173816
  C      -8.502094     -5.356286      3.283378
  C      -7.435991     -5.241045      4.428343
  C      -7.728679     -6.401692      5.423766
  C      -7.737825     -3.975228      5.234357
  C       0.442958     -2.887701      9.933843
  C      -0.476149     -3.378286      8.812722
  C      -0.043570     -4.689356      8.105185
  C      -0.143170     -5.877451      9.073569
  C       1.424431     -4.554552      7.655701
  C      -0.842955     -4.934878      6.787521
  C      -2.334368     -5.433387      6.670212
  C      -3.123342     -4.505228      7.592175
  C      -2.538108     -6.898477      7.116139
  H       1.181866      0.945819      1.423667
  H       2.069909      0.083802      2.690614
  H       2.147400     -0.489066      1.016454
  H       0.627582     -1.924010      2.418910
  H      -0.312265     -0.499438      2.874368
  H      -2.065540     -0.025989     -0.370093
  H      -1.651563      0.766254      1.166467
  H      -0.475081      0.728697     -0.158099
  H       0.639609     -2.734527      0.022445
  H       0.850806     -1.127505     -0.719722
  H      -0.570441     -2.109494     -1.124223
  H      -2.463648     -2.194022      0.296397
  H      -1.315162     -3.224577      1.156617
  H      -1.577870     -1.601187      4.272599
  H      -0.976881     -3.078908      3.474770
  H      -2.431129     -3.142870      4.441226
  H      -4.259792     -0.815205      3.153069
  H      -2.686446     -0.040606      2.894265
  H      -3.722626     -0.501716      1.517670
  H      -6.576332     -2.452981      0.092343
  H      -8.265418     -2.848383     -0.279244
  H      -7.881690     -1.732441      1.047873
  H      -6.708549     -3.597973      2.287797
  H      -7.063221     -4.708014      0.980839
  H      -9.991108     -2.460886      1.975447
  H     -10.314028     -3.359468      3.471495
  H      -8.857890     -2.352409      3.331328
  H     -10.631716     -5.265309      1.650003
  H      -9.216616     -5.785920      0.701639
  H      -9.981882     -4.208205      0.380388
  H      -8.300760     -6.284896      2.725172
  H      -9.464826     -5.533078      3.795800
  H      -6.911032     -6.459295      6.156460
  H      -7.835551     -7.376265      4.927513
  H      -8.664608     -6.205506      5.968472
  H      -8.819369     -3.950894      5.431560
  H      -7.211817     -3.981111      6.198572
  H      -7.507684     -3.054376      4.701630
  H       0.602715     -3.660117     10.700683
  H       1.428562     -2.576277      9.561179
  H      -0.004875     -2.017822     10.437308
  H      -0.562039     -2.586156      8.049167
  H      -1.480514     -3.518160      9.234074
  H       0.035075     -6.830678      8.553242
  H      -1.130762     -5.931424      9.552803
  H       0.609258     -5.791708      9.871116
  H       1.747740     -5.455845      7.112025
  H       2.096442     -4.426591      8.514578
  H       1.556836     -3.690161      6.987054
  H      -0.259728     -5.684596      6.230803
  H      -0.796755     -4.004538      6.198844
  H      -2.982315     -4.797166      8.636515
  H      -2.870361     -3.448243      7.492934
  H      -4.331464     -4.781907      6.936338
  H      -3.525076     -7.239132      6.774302
  H      -1.772299     -7.565692      6.697174
  H      -2.503195     -7.000070      8.209079
  N      -5.361634     -2.287724      4.634996
  H      -4.778138     -1.450911      4.709666
  H      -5.793363     -2.474773      5.539414
  H      -6.062370     -2.067397      3.919588
  N      -4.836626     -4.314390      5.938584
  N      -5.101166     -4.381564      7.698039
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.250781820415
  N      -3.824520     -3.250274      2.398012
  C      -3.814989     -4.155534      1.255769
  C      -3.019112     -5.414535      1.566524
  N      -3.642551     -6.029205      2.764329
  C      -4.854173     -6.752757      2.329837
  C      -5.848651     -6.747832      3.442811
  N      -6.058575     -5.384924      3.911674
  Mo     -4.257685     -4.259796      4.236689
  N      -2.720650     -5.324692      5.257750
  C      -1.843628     -6.091192      4.388304
  C      -2.685058     -6.924028      3.445638
  H      -1.182778     -6.775980      4.941162
  H      -1.161673     -5.450675      3.786129
  H      -3.250520     -7.690913      3.992638
  H      -2.050398     -7.426767      2.692038
  H      -6.771464     -7.202678      3.049299
  H      -5.518180     -7.417785      4.269358
  H      -5.301217     -6.210358      1.488112
  H      -4.575898     -7.762773      1.976421
  H      -3.437686     -3.701842      0.329794
  H      -4.856645     -4.433978      1.033625
  H      -1.982104     -5.147579      1.811544
  H      -3.005435     -6.142957      0.732608
  C       1.456608     -0.024853      1.792463
  C       0.250625     -0.922713      2.076260
  C      -0.689510     -1.187365      0.880730
  C      -1.270396      0.140040      0.356661
  C       0.110723     -1.828686     -0.271731
  C      -1.808002     -2.233754      1.204588
  C      -2.727844     -2.190639      2.458459
  C      -1.901899     -2.464495      3.743490
  C      -3.397167     -0.801479      2.507222
  C      -7.557840     -2.680179      0.504419
  C      -7.465210     -3.845130      1.488682
  C      -8.780916     -4.268917      2.174301
  C      -9.531342     -3.044440      2.734427
  C      -9.708848     -4.930438      1.134602
  C      -8.523832     -5.361239      3.254150
  C      -7.466686     -5.239599      4.405912
  C      -7.767777     -6.396391      5.403875
  C      -7.771801     -3.971206      5.204139
  C       0.546933     -2.920231      9.924274
  C      -0.395849     -3.392409      8.813914
  C       0.000300     -4.713351      8.102104
  C      -0.110356     -5.898545      9.072861
  C       1.466702     -4.608945      7.636497
  C      -0.819525     -4.944421      6.791797
  C      -2.325141     -5.420886      6.689789
  C      -3.070025     -4.475133      7.627770
  C      -2.541438     -6.881456      7.146542
  H       1.155586      0.969318      1.431711
  H       2.042668      0.125559      2.710942
  H       2.131616     -0.462843      1.043594
  H       0.613627     -1.892349      2.452354
  H      -0.336565     -0.470545      2.889501
  H      -2.076513     -0.045150     -0.369422
  H      -1.677607      0.767488      1.159601
  H      -0.493594      0.723847     -0.157299
  H       0.643950     -2.729509      0.069877
  H       0.849163     -1.130776     -0.689851
  H      -0.563090     -2.125501     -1.090520
  H      -2.459716     -2.204347      0.318969
  H      -1.311654     -3.217961      1.199183
  H      -1.610185     -1.555264      4.287902
  H      -0.993914     -3.041116      3.517222
  H      -2.448176     -3.103547      4.480606
  H      -4.286121     -0.797316      3.139638
  H      -2.713683     -0.023877      2.877626
  H      -3.738174     -0.512703      1.502847
  H      -6.570997     -2.481896      0.059750
  H      -8.257375     -2.877680     -0.322266
  H      -7.882780     -1.753173      0.999588
  H      -6.720602     -3.611191      2.262353
  H      -7.066203     -4.729768      0.962065
  H      -9.997009     -2.469523      1.920438
  H     -10.333488     -3.359262      3.418651
  H      -8.873996     -2.357700      3.284306
  H     -10.642864     -5.273456      1.606497
  H      -9.223398     -5.803128      0.670577
  H      -9.982463     -4.225473      0.335557
  H      -8.319715     -6.294256      2.704227
  H      -9.490873     -5.534426      3.759093
  H      -6.957456     -6.451990      6.144962
  H      -7.869568     -7.372632      4.910477
  H      -8.708162     -6.199291      5.939854
  H      -8.852863     -3.947398      5.399402
  H      -7.247475     -3.971136      6.168152
  H      -7.543676     -3.053776      4.665491
  H       0.698850     -3.694664     10.690701
  H       1.535368     -2.630935      9.539966
  H       0.123722     -2.040137     10.431563
  H      -0.474183     -2.599733      8.050049
  H      -1.398759     -3.508442      9.247136
  H       0.044536     -6.855004      8.551121
  H      -1.093504     -5.934903      9.564151
  H       0.652874     -5.825693      9.862076
  H       1.766332     -5.517059      7.090361
  H       2.150414     -4.493687      8.488800
  H       1.610583     -3.748165      6.966719
  H      -0.255479     -5.705111      6.230573
  H      -0.763227     -4.016477      6.200589
  H      -2.917349     -4.768429      8.668533
  H      -2.812390     -3.420744      7.514324
  H      -4.309966     -4.751162      6.943079
  H      -3.539434     -7.209451      6.824047
  H      -1.792371     -7.559319      6.714814
  H      -2.487150     -6.981374      8.238595
  N      -5.415227     -2.252038      4.605863
  H      -4.826613     -1.419360      4.675861
  H      -5.858162     -2.427977      5.505968
  H      -6.105322     -2.038555      3.878552
  N      -4.863618     -4.277795      5.929317
  N      -5.045729     -4.320313      7.697146
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.264676287649
  N      -3.829498     -3.243128      2.418139
  C      -3.810723     -4.150823      1.278738
  C      -3.017359     -5.410002      1.592956
  N      -3.648088     -6.029694      2.782978
  C      -4.853571     -6.757468      2.340404
  C      -5.860057     -6.748174      3.446070
  N      -6.083875     -5.382683      3.902737
  Mo     -4.292149     -4.254847      4.268527
  N      -2.732833     -5.313741      5.278973
  C      -1.855786     -6.081329      4.408764
  C      -2.693787     -6.920059      3.468552
  H      -1.192978     -6.762200      4.963076
  H      -1.176306     -5.441669      3.804127
  H      -3.258026     -7.685638      4.018744
  H      -2.057083     -7.424637      2.717670
  H      -6.778015     -7.207563      3.046351
  H      -5.535515     -7.413166      4.278043
  H      -5.293819     -6.220693      1.491546
  H      -4.571170     -7.769176      1.994961
  H      -3.428838     -3.697404      0.354266
  H      -4.850705     -4.431665      1.049436
  H      -1.982642     -5.140720      1.844451
  H      -2.996489     -6.138548      0.758998
  C       1.443292      0.007542      1.805060
  C       0.239397     -0.891248      2.095249
  C      -0.690371     -1.181563      0.898096
  C      -1.273236      0.133865      0.344675
  C       0.122046     -1.839648     -0.237311
  C      -1.806212     -2.228571      1.231236
  C      -2.741638     -2.175257      2.475022
  C      -1.926931     -2.423117      3.770447
  C      -3.418309     -0.788256      2.492061
  C      -7.565576     -2.699364      0.474950
  C      -7.476931     -3.858805      1.465893
  C      -8.796507     -4.283160      2.144970
  C      -9.552350     -3.057777      2.696924
  C      -9.717881     -4.949465      1.102060
  C      -8.543915     -5.371364      3.229415
  C      -7.494620     -5.240395      4.386698
  C      -7.798733     -6.395118      5.386610
  C      -7.805337     -3.969797      5.179158
  C       0.638518     -2.959238      9.915720
  C      -0.323888     -3.412304      8.814528
  C       0.037952     -4.740417      8.098853
  C      -0.083665     -5.924017      9.070507
  C       1.501635     -4.664846      7.618574
  C      -0.799870     -4.954293      6.795991
  C      -2.318136     -5.407386      6.711942
  C      -3.021019     -4.448430      7.669970
  C      -2.545846     -6.863655      7.177327
  H       1.139922      0.994351      1.425140
  H       2.021645      0.175935      2.725409
  H       2.125688     -0.439932      1.068129
  H       0.603347     -1.853396      2.490562
  H      -0.356137     -0.428827      2.897120
  H      -2.071588     -0.068956     -0.385003
  H      -1.691167      0.773536      1.132839
  H      -0.494777      0.712533     -0.173182
  H       0.656090     -2.732288      0.124652
  H       0.861013     -1.145841     -0.661973
  H      -0.543681     -2.153883     -1.056176
  H      -2.447935     -2.216382      0.337915
  H      -1.304029     -3.210185      1.246024
  H      -1.645941     -1.502777      4.301712
  H      -1.012135     -2.995634      3.560858
  H      -2.471366     -3.058013      4.511749
  H      -4.313141     -0.774085      3.115647
  H      -2.741785     -0.000715      2.853439
  H      -3.750495     -0.520054      1.479168
  H      -6.575811     -2.500706      0.036291
  H      -8.258884     -2.903642     -0.355278
  H      -7.896798     -1.770637      0.963269
  H      -6.737726     -3.618743      2.243051
  H      -7.070916     -4.745695      0.947632
  H     -10.012642     -2.485949      1.878196
  H     -10.358897     -3.371627      3.376623
  H      -8.899237     -2.368723      3.249438
  H     -10.654310     -5.292030      1.570039
  H      -9.228746     -5.823262      0.643580
  H      -9.987626     -4.247414      0.299585
  H      -8.334144     -6.307247      2.685798
  H      -9.514135     -5.545574      3.728141
  H      -6.994343     -6.446203      6.134755
  H      -7.892484     -7.373442      4.895308
  H      -8.743876     -6.200484      5.915223
  H      -8.886621     -3.949791      5.375760
  H      -7.279837     -3.962141      6.141931
  H      -7.581597     -3.055359      4.632494
  H       0.781694     -3.735967     10.681619
  H       1.628663     -2.690917      9.521886
  H       0.237608     -2.070806     10.425235
  H      -0.393896     -2.618559      8.050858
  H      -1.324432     -3.505647      9.257741
  H       0.049458     -6.881924      8.546577
  H      -1.061911     -5.944117      9.571894
  H       0.688270     -5.864673      9.852003
  H       1.778454     -5.578161      7.069966
  H       2.194883     -4.563308      8.464947
  H       1.656636     -3.806759      6.947959
  H      -0.253881     -5.723256      6.229610
  H      -0.734270     -4.027486      6.204022
  H      -2.858643     -4.745702      8.708122
  H      -2.757842     -3.397167      7.541822
  H      -4.289841     -4.722496      6.962109
  H      -3.554632     -7.178176      6.875312
  H      -1.814885     -7.551424      6.730803
  H      -2.470397     -6.963365      8.267963
  N      -5.469147     -2.217659      4.570378
  H      -4.871626     -1.391745      4.636797
  H      -5.926873     -2.374720      5.466537
  H      -6.149098     -2.008049      3.833358
  N      -4.898057     -4.243536      5.936509
  N      -4.975943     -4.266180      7.698799
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.276948545061
  N      -3.831176     -3.242143      2.429920
  C      -3.808272     -4.155460      1.295607
  C      -3.020795     -5.416580      1.616064
  N      -3.659143     -6.037077      2.799986
  C      -4.860454     -6.767448      2.353440
  C      -5.875154     -6.747998      3.453978
  N      -6.107909     -5.377681      3.895746
  Mo     -4.327349     -4.254516      4.293203
  N      -2.751527     -5.303139      5.300617
  C      -1.874999     -6.075921      4.430924
  C      -2.709814     -6.922210      3.493917
  H      -1.212657     -6.753221      4.988945
  H      -1.195965     -5.438873      3.823797
  H      -3.274301     -7.683192      4.050460
  H      -2.070984     -7.432957      2.748739
  H      -6.790461     -7.210479      3.052127
  H      -5.555843     -7.405556      4.292807
  H      -5.293994     -6.237962      1.496158
  H      -4.578720     -7.783157      2.019597
  H      -3.421658     -3.706942      0.370762
  H      -4.847682     -4.436593      1.061269
  H      -1.987493     -5.147186      1.872517
  H      -2.995361     -6.146597      0.783233
  C       1.413174      0.058290      1.843721
  C       0.217895     -0.853222      2.126565
  C      -0.692662     -1.168577      0.921515
  C      -1.286014      0.131803      0.345541
  C       0.142499     -1.827839     -0.195590
  C      -1.799355     -2.225139      1.251762
  C      -2.752656     -2.166545      2.482149
  C      -1.950421     -2.387128      3.789172
  C      -3.437518     -0.782936      2.465997
  C      -7.565083     -2.731935      0.436704
  C      -7.484070     -3.881154      1.440512
  C      -8.808102     -4.298523      2.114311
  C      -9.566219     -3.068176      2.651232
  C      -9.723951     -4.971307      1.071196
  C      -8.562541     -5.378241      3.208937
  C      -7.521216     -5.236086      4.371535
  C      -7.828343     -6.383812      5.378299
  C      -7.834942     -3.960513      5.152972
  C       0.751574     -2.998146      9.893932
  C      -0.239317     -3.430258      8.807307
  C       0.075886     -4.770917      8.090987
  C      -0.059800     -5.947506      9.069338
  C       1.535739     -4.735323      7.590590
  C      -0.785265     -4.968899      6.798409
  C      -2.316716     -5.391879      6.735574
  C      -2.978834     -4.416431      7.708688
  C      -2.561619     -6.841231      7.213552
  H       1.101009      1.036431      1.450720
  H       1.977259      0.242582      2.769568
  H       2.110283     -0.386655      1.120079
  H       0.588719     -1.806054      2.535636
  H      -0.393746     -0.391973      2.916291
  H      -2.071159     -0.091144     -0.392496
  H      -1.723706      0.773225      1.120507
  H      -0.509076      0.715400     -0.167819
  H       0.682557     -2.709201      0.183300
  H       0.877874     -1.129632     -0.617425
  H      -0.508361     -2.159227     -1.019506
  H      -2.427686     -2.229834      0.349154
  H      -1.287442     -3.201071      1.284928
  H      -1.680434     -1.455803      4.307131
  H      -1.028808     -2.955106      3.597333
  H      -2.496585     -3.017035      4.531477
  H      -4.338913     -0.759630      3.079767
  H      -2.768469      0.015169      2.818258
  H      -3.759898     -0.536575      1.444373
  H      -6.572263     -2.538574      0.003949
  H      -8.252329     -2.944353     -0.396324
  H      -7.899609     -1.798738      0.913223
  H      -6.750241     -3.633587      2.220112
  H      -7.073906     -4.773286      0.935305
  H     -10.019559     -2.502352      1.824214
  H     -10.377694     -3.375442      3.327377
  H      -8.916219     -2.376484      3.202812
  H     -10.663108     -5.308148      1.536569
  H      -9.233507     -5.849306      0.623089
  H      -9.987911     -4.275283      0.261339
  H      -8.348703     -6.318746      2.675502
  H      -9.535516     -5.549468      3.702211
  H      -7.029385     -6.428673      6.132846
  H      -7.915699     -7.365478      4.893683
  H      -8.777015     -6.187668      5.898969
  H      -8.915327     -3.941567      5.352343
  H      -7.305969     -3.942292      6.113454
  H      -7.615022     -3.053615      4.593761
  H       0.884017     -3.774575     10.661944
  H       1.743951     -2.759381      9.484614
  H       0.381395     -2.095970     10.404450
  H      -0.298614     -2.638425      8.040968
  H      -1.236198     -3.491969      9.265828
  H       0.043807     -6.910183      8.546415
  H      -1.031328     -5.943372      9.585443
  H       0.725014     -5.902103      9.839660
  H       1.781687     -5.657991      7.041929
  H       2.242225     -4.648430      8.428586
  H       1.705353     -3.884001      6.915247
  H      -0.260735     -5.750160      6.229312
  H      -0.706655     -4.045687      6.202424
  H      -2.809845     -4.713710      8.745794
  H      -2.705307     -3.370132      7.560533
  H      -4.272694     -4.690364      6.989686
  H      -3.581702     -7.139729      6.932945
  H      -1.852084     -7.543445      6.755100
  H      -2.466039     -6.937079      8.302343
  N      -5.513448     -2.187630      4.529254
  H      -4.901484     -1.372354      4.591859
  H      -5.986791     -2.318508      5.421817
  H      -6.183917     -1.978262      3.784250
  N      -4.938113     -4.208590      5.956064
  N      -4.899596     -4.210430      7.700926
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.289116820813
  N      -3.828079     -3.235044      2.445795
  C      -3.802668     -4.146767      1.311159
  C      -3.021459     -5.411305      1.630998
  N      -3.667219     -6.038590      2.806367
  C      -4.864478     -6.771586      2.355254
  C      -5.883280     -6.747159      3.453088
  N      -6.123775     -5.373634      3.886533
  Mo     -4.360243     -4.257187      4.314113
  N      -2.767664     -5.292369      5.314900
  C      -1.891103     -6.066685      4.442570
  C      -2.721559     -6.918844      3.506948
  H      -1.228701     -6.742159      5.001654
  H      -1.213435     -5.429111      3.835545
  H      -3.285638     -7.676637      4.068512
  H      -2.079527     -7.433873      2.767238
  H      -6.796978     -7.212650      3.051146
  H      -5.565958     -7.398232      4.295858
  H      -5.292939     -6.247591      1.491965
  H      -4.584316     -7.790565      2.029847
  H      -3.410777     -3.697809      0.387901
  H      -4.841732     -4.426302      1.070506
  H      -1.989497     -5.143175      1.894296
  H      -2.990973     -6.137461      0.794744
  C       1.403149      0.098725      1.862868
  C       0.210426     -0.816094      2.150908
  C      -0.683064     -1.163587      0.941220
  C      -1.275849      0.121617      0.328181
  C       0.170762     -1.841175     -0.152174
  C      -1.787561     -2.222815      1.278513
  C      -2.759785     -2.153014      2.495495
  C      -1.971900     -2.348697      3.814380
  C      -3.452963     -0.773474      2.448887
  C      -7.580746     -2.744248      0.420617
  C      -7.497325     -3.889462      1.428792
  C      -8.822243     -4.313965      2.098831
  C      -9.588293     -3.086364      2.632262
  C      -9.731622     -4.993423      1.054153
  C      -8.575370     -5.391338      3.195099
  C      -7.539665     -5.239508      4.360105
  C      -7.841429     -6.387330      5.368393
  C      -7.859681     -3.962123      5.137341
  C       0.816218     -3.028435      9.866924
  C      -0.185191     -3.447084      8.788645
  C       0.098406     -4.795773      8.079570
  C      -0.052606     -5.965071      9.064527
  C       1.554307     -4.791939      7.572615
  C      -0.773031     -4.981297      6.793784
  C      -2.312301     -5.377057      6.748863
  C      -2.937611     -4.385588      7.729557
  C      -2.573199     -6.818883      7.239347
  H       1.088558      1.067127      1.445702
  H       1.954586      0.306200      2.791992
  H       2.112264     -0.356287      1.156084
  H       0.582141     -1.758641      2.584536
  H      -0.413724     -0.342817      2.924616
  H      -2.048050     -0.123682     -0.416474
  H      -1.729668      0.777642      1.082624
  H      -0.494512      0.699341     -0.187203
  H       0.710700     -2.711947      0.252336
  H       0.908327     -1.146620     -0.579220
  H      -0.467145     -2.193854     -0.977766
  H      -2.401975     -2.248076      0.366333
  H      -1.270618     -3.195721      1.336062
  H      -1.713397     -1.408609      4.321799
  H      -1.043624     -2.911297      3.639827
  H      -2.521133     -2.976498      4.552536
  H      -4.360621     -0.742613      3.052759
  H      -2.791674      0.034072      2.793574
  H      -3.765810     -0.546739      1.420032
  H      -6.586549     -2.545853     -0.008450
  H      -8.262886     -2.965098     -0.414100
  H      -7.923561     -1.811168      0.892609
  H      -6.768276     -3.633313      2.209877
  H      -7.078559     -4.781308      0.929052
  H     -10.039922     -2.523561      1.802943
  H     -10.401905     -3.397376      3.305094
  H      -8.943863     -2.390377      3.186270
  H     -10.671216     -5.334469      1.517490
  H      -9.235500     -5.870148      0.608712
  H      -9.995958     -4.299739      0.242941
  H      -8.354584     -6.332388      2.664483
  H      -9.549235     -5.567900      3.685501
  H      -7.045011     -6.424724      6.125413
  H      -7.919316     -7.371504      4.885895
  H      -8.793418     -6.196791      5.885337
  H      -8.939547     -3.950864      5.343831
  H      -7.323523     -3.934567      6.092782
  H      -7.649023     -3.057113      4.568516
  H       0.935781     -3.802424     10.639358
  H       1.809798     -2.811713      9.452808
  H       0.465506     -2.117314     10.370610
  H      -0.231954     -2.658495      8.018303
  H      -1.179442     -3.484936      9.251096
  H       0.032077     -6.931013      8.547031
  H      -1.019433     -5.942628      9.585368
  H       0.735632     -5.928648      9.829213
  H       1.778376     -5.721433      7.028923
  H       2.264298     -4.715688      8.406356
  H       1.739131     -3.947291      6.892743
  H      -0.262506     -5.771048      6.227029
  H      -0.682791     -4.061286      6.194117
  H      -2.763186     -4.681073      8.766072
  H      -2.651777     -3.345527      7.559773
  H      -4.251919     -4.665874      7.013960
  H      -3.602618     -7.102041      6.978961
  H      -1.884736     -7.535205      6.771021
  H      -2.459010     -6.910830      8.326232
  N      -5.549270     -2.165985      4.500608
  H      -4.921348     -1.363317      4.565526
  H      -6.036438     -2.275449      5.389665
  H      -6.211120     -1.951200      3.749836
  N      -4.975893     -4.180418      5.977669
  N      -4.822019     -4.165939      7.700558
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.296617571958
  N      -3.828801     -3.223354      2.456656
  C      -3.805527     -4.131405      1.322249
  C      -3.026205     -5.396030      1.638279
  N      -3.672840     -6.030336      2.806948
  C      -4.864384     -6.770815      2.357456
  C      -5.881444     -6.742056      3.456893
  N      -6.134414     -5.365034      3.873108
  Mo     -4.388184     -4.259398      4.323850
  N      -2.779654     -5.276204      5.317972
  C      -1.900757     -6.043637      4.440942
  C      -2.726267     -6.903085      3.509498
  H      -1.233376     -6.715176      4.998199
  H      -1.229714     -5.400702      3.833293
  H      -3.285612     -7.659421      4.077938
  H      -2.082156     -7.419963      2.772533
  H      -6.792403     -7.217501      3.061629
  H      -5.558359     -7.379765      4.305103
  H      -5.293366     -6.256194      1.489136
  H      -4.583169     -7.792927      2.042015
  H      -3.412979     -3.680886      0.399075
  H      -4.844706     -4.411283      1.080183
  H      -1.995461     -5.125951      1.904287
  H      -2.992061     -6.118768      0.798982
  C       1.404672      0.117778      1.886305
  C       0.207846     -0.793100      2.176458
  C      -0.669438     -1.163821      0.961494
  C      -1.252504      0.111116      0.314657
  C       0.200160     -1.861549     -0.108756
  C      -1.778360     -2.220270      1.302163
  C      -2.769422     -2.139307      2.505449
  C      -1.998701     -2.319327      3.834199
  C      -3.466227     -0.761939      2.433535
  C      -7.609558     -2.761372      0.406556
  C      -7.517438     -3.899920      1.421652
  C      -8.839432     -4.332201      2.094086
  C      -9.612574     -3.107190      2.625177
  C      -9.745807     -5.021258      1.053470
  C      -8.584446     -5.405295      3.192226
  C      -7.548619     -5.239782      4.352534
  C      -7.836645     -6.386895      5.365117
  C      -7.873188     -3.959303      5.124240
  C       0.847865     -3.061360      9.851315
  C      -0.151633     -3.465028      8.771990
  C       0.111863     -4.816097      8.067039
  C      -0.054557     -5.983330      9.052281
  C       1.564970     -4.834959      7.562984
  C      -0.761396     -4.986241      6.783241
  C      -2.305594     -5.359021      6.750207
  C      -2.898396     -4.356605      7.738423
  C      -2.578297     -6.794499      7.250836
  H       1.094693      1.079314      1.447110
  H       1.943529      0.342543      2.819083
  H       2.123582     -0.350049      1.196209
  H       0.573612     -1.728617      2.632427
  H      -0.426478     -0.305907      2.934516
  H      -2.012117     -0.149670     -0.437498
  H      -1.719439      0.781942      1.049389
  H      -0.462281      0.679613     -0.200062
  H       0.733722     -2.726067      0.319161
  H       0.945126     -1.174074     -0.538188
  H      -0.425960     -2.228971     -0.937043
  H      -2.378632     -2.259751      0.380928
  H      -1.261992     -3.192836      1.380702
  H      -1.750198     -1.374433      4.336459
  H      -1.064917     -2.877215      3.674930
  H      -2.552430     -2.946755      4.562657
  H      -4.379720     -0.723130      3.028179
  H      -2.809834      0.051645      2.772444
  H      -3.769532     -0.550603      1.399000
  H      -6.615951     -2.557227     -0.022507
  H      -8.288981     -2.994355     -0.426537
  H      -7.961044     -1.827437      0.872520
  H      -6.790673     -3.631711      2.200319
  H      -7.090204     -4.792459      0.928564
  H     -10.066160     -2.548721      1.794864
  H     -10.425292     -3.422040      3.297841
  H      -8.972516     -2.405583      3.178215
  H     -10.683028     -5.367039      1.519200
  H      -9.244764     -5.896948      0.610148
  H     -10.015072     -4.331319      0.241273
  H      -8.358161     -6.347770      2.665499
  H      -9.555881     -5.587393      3.684891
  H      -7.039128     -6.413522      6.120349
  H      -7.904658     -7.374871      4.886906
  H      -8.789774     -6.203343      5.882343
  H      -8.949764     -3.959538      5.348434
  H      -7.320832     -3.917786      6.067563
  H      -7.682827     -3.055969      4.541278
  H       0.951963     -3.836215     10.625057
  H       1.843354     -2.860013      9.442100
  H       0.508483     -2.146026     10.348549
  H      -0.183704     -2.675997      8.001487
  H      -1.145180     -3.486038      9.229539
  H       0.020397     -6.949113      8.537519
  H      -1.019358     -5.950124      9.570284
  H       0.730294     -5.955468      9.816809
  H       1.774930     -5.767386      7.022725
  H       2.272032     -4.769810      8.396696
  H       1.764543     -3.993537      6.883157
  H      -0.260270     -5.780563      6.218493
  H      -0.660534     -4.066900      6.183742
  H      -2.718455     -4.652584      8.774342
  H      -2.603925     -3.322017      7.549561
  H      -4.230639     -4.643493      7.027169
  H      -3.615418     -7.064432      7.009081
  H      -1.908628     -7.521952      6.772785
  H      -2.446368     -6.884202      8.335683
  N      -5.569571     -2.149181      4.465763
  H      -4.923824     -1.361511      4.539975
  H      -6.073350     -2.239558      5.348816
  H      -6.219802     -1.923405      3.707871
  N      -5.009218     -4.154840      5.991896
  N      -4.749336     -4.133106      7.686055
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.299820920212
  N      -3.833808     -3.212181      2.471703
  C      -3.819202     -4.113479      1.333050
  C      -3.045353     -5.382386      1.641279
  N      -3.691895     -6.020873      2.807279
  C      -4.883280     -6.762076      2.358996
  C      -5.898408     -6.732037      3.460314
  N      -6.153250     -5.353566      3.870397
  Mo     -4.410268     -4.256983      4.332257
  N      -2.797985     -5.272923      5.321007
  C      -1.919806     -6.036499      4.439522
  C      -2.746063     -6.894546      3.508388
  H      -1.250992     -6.709097      4.993624
  H      -1.250740     -5.390948      3.832855
  H      -3.305754     -7.649344      4.078599
  H      -2.103346     -7.413375      2.771366
  H      -6.809179     -7.210373      3.068763
  H      -5.572445     -7.365252      4.310087
  H      -5.312601     -6.249253      1.489880
  H      -4.603163     -7.785176      2.045858
  H      -3.427445     -3.660773      0.410446
  H      -4.860343     -4.387600      1.092967
  H      -2.013524     -5.116829      1.907277
  H      -3.014262     -6.100756      0.798285
  C       1.401415      0.127425      1.967023
  C       0.202486     -0.785531      2.238149
  C      -0.655936     -1.156676      1.009787
  C      -1.231693      0.117485      0.354797
  C       0.230233     -1.852890     -0.047495
  C      -1.768669     -2.213264      1.334230
  C      -2.773257     -2.131007      2.525940
  C      -2.014045     -2.312832      3.859113
  C      -3.465366     -0.751371      2.446596
  C      -7.622610     -2.844879      0.343093
  C      -7.532742     -3.955066      1.390299
  C      -8.854790     -4.361941      2.071501
  C      -9.622167     -3.120151      2.571379
  C      -9.764640     -5.068905      1.047243
  C      -8.602525     -5.410414      3.194831
  C      -7.565975     -5.225140      4.351614
  C      -7.847791     -6.356223      5.381748
  C      -7.891032     -3.932782      5.101851
  C       0.946574     -3.055055      9.787963
  C      -0.088605     -3.455639      8.733163
  C       0.133955     -4.822976      8.037090
  C      -0.035858     -5.973467      9.040902
  C       1.581446     -4.876876      7.505051
  C      -0.764420     -4.994928      6.766799
  C      -2.314257     -5.353650      6.751458
  C      -2.893045     -4.341117      7.739572
  C      -2.595628     -6.784938      7.259530
  H       1.095486      1.088453      1.524070
  H       1.925769      0.351957      2.907624
  H       2.131665     -0.338082      1.287418
  H       0.563588     -1.720347      2.700028
  H      -0.444296     -0.300161      2.986727
  H      -1.978418     -0.144010     -0.409827
  H      -1.712532      0.786154      1.082184
  H      -0.434627      0.687847     -0.146249
  H       0.758181     -2.717418      0.387673
  H       0.980908     -1.165043     -0.465031
  H      -0.383297     -2.219516     -0.885134
  H      -2.357287     -2.251610      0.405564
  H      -1.253548     -3.186009      1.418840
  H      -1.768056     -1.369239      4.364268
  H      -1.079367     -2.871228      3.706089
  H      -2.573137     -2.940554      4.579315
  H      -4.381626     -0.706634      3.037280
  H      -2.807366      0.061083      2.785028
  H      -3.763289     -0.542537      1.410039
  H      -6.629408     -2.658677     -0.089407
  H      -8.303107     -3.096273     -0.483888
  H      -7.970860     -1.896548      0.782075
  H      -6.805134     -3.669586      2.162261
  H      -7.107907     -4.863027      0.923333
  H     -10.073461     -2.578589      1.727302
  H     -10.435576     -3.413474      3.249853
  H      -8.979545     -2.410914      3.108567
  H     -10.702306     -5.396320      1.519890
  H      -9.268171     -5.958125      0.626534
  H     -10.031512     -4.397093      0.217872
  H      -8.378286     -6.364925      2.690156
  H      -9.573944     -5.577038      3.689391
  H      -7.049315     -6.368719      6.137641
  H      -7.911649     -7.352119      4.919576
  H      -8.801601     -6.166515      5.895221
  H      -8.965348     -3.932563      5.333549
  H      -7.329056     -3.872878      6.038252
  H      -7.711548     -3.040210      4.501987
  H       1.051920     -3.820285     10.570842
  H       1.940614     -2.880242      9.353670
  H       0.635635     -2.124278     10.282606
  H      -0.121441     -2.677281      7.952116
  H      -1.075903     -3.449521      9.213302
  H       0.010830     -6.948586      8.534805
  H      -0.992324     -5.915123      9.578789
  H       0.767210     -5.949037      9.790858
  H       1.763464     -5.821744      6.971237
  H       2.307867     -4.812437      8.326277
  H       1.785070     -4.048878      6.809610
  H      -0.276341     -5.797736      6.199917
  H      -0.661842     -4.080950      6.159378
  H      -2.710524     -4.630618      8.777088
  H      -2.593163     -3.310161      7.538174
  H      -4.231334     -4.632393      7.034951
  H      -3.639775     -7.045495      7.030558
  H      -1.938287     -7.521280      6.774398
  H      -2.451265     -6.872137      8.344017
  N      -5.579831     -2.137314      4.466183
  H      -4.924946     -1.358563      4.557729
  H      -6.096466     -2.228294      5.342434
  H      -6.218214     -1.897533      3.701139
  N      -5.024746     -4.147093      6.000542
  N      -4.737423     -4.109593      7.687710
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.303585824397
  N      -3.827851     -3.207109      2.478714
  C      -3.824214     -4.097928      1.332855
  C      -3.054976     -5.371662      1.629474
  N      -3.701778     -6.017280      2.791071
  C      -4.891875     -6.759484      2.340425
  C      -5.906447     -6.731560      3.442522
  N      -6.165955     -5.352813      3.849802
  Mo     -4.427357     -4.264801      4.327989
  N      -2.809634     -5.278175      5.311801
  C      -1.931564     -6.037121      4.425271
  C      -2.757385     -6.892403      3.491929
  H      -1.262350     -6.711981      4.975817
  H      -1.263500     -5.388230      3.821547
  H      -3.318865     -7.645483      4.062750
  H      -2.115303     -7.413498      2.755856
  H      -6.816175     -7.214356      3.054095
  H      -5.576235     -7.360637      4.293063
  H      -5.320648     -6.247407      1.470503
  H      -4.611275     -7.782772      2.028195
  H      -3.434231     -3.640482      0.411666
  H      -4.867639     -4.365635      1.095336
  H      -2.022215     -5.111147      1.896472
  H      -3.026502     -6.083315      0.780825
  C       1.422537      0.110721      2.041069
  C       0.218483     -0.799803      2.294387
  C      -0.622640     -1.169053      1.053682
  C      -1.186883      0.105763      0.390297
  C       0.277096     -1.867413      0.009660
  C      -1.742860     -2.221411      1.362339
  C      -2.764187     -2.131129      2.539613
  C      -2.022125     -2.313406      3.880841
  C      -3.447575     -0.747024      2.446136
  C      -7.672727     -2.848546      0.342372
  C      -7.567764     -3.956703      1.389992
  C      -8.883521     -4.377359      2.077314
  C      -9.658926     -3.142468      2.583860
  C      -9.792840     -5.091867      1.057827
  C      -8.616900     -5.425922      3.196582
  C      -7.573981     -5.232583      4.343801
  C      -7.839650     -6.362850      5.378523
  C      -7.898484     -3.938696      5.090696
  C       0.970149     -3.009629      9.716608
  C      -0.070545     -3.427346      8.675313
  C       0.139319     -4.809346      8.008105
  C      -0.032759     -5.936431      9.037481
  C       1.584057     -4.880849      7.468821
  C      -0.765077     -5.002426      6.746152
  C      -2.316986     -5.354552      6.741933
  C      -2.884629     -4.331692      7.726429
  C      -2.603481     -6.780939      7.260314
  H       1.124103      1.072262      1.594612
  H       1.933882      0.333358      2.988716
  H       2.161640     -0.355223      1.371584
  H       0.571531     -1.734786      2.762336
  H      -0.438386     -0.313545      3.033438
  H      -1.921083     -0.154428     -0.386710
  H      -1.679872      0.773672      1.109846
  H      -0.381433      0.675580     -0.096820
  H       0.796124     -2.733788      0.451935
  H       1.035779     -1.182088     -0.396297
  H      -0.325334     -2.231179     -0.836814
  H      -2.317354     -2.259267      0.424787
  H      -1.232344     -3.195909      1.456838
  H      -1.781543     -1.370526      4.389531
  H      -1.085528     -2.872086      3.738688
  H      -2.589364     -2.942199      4.590376
  H      -4.366873     -0.690878      3.032905
  H      -2.785738      0.064334      2.780734
  H      -3.738807     -0.544499      1.405931
  H      -6.682504     -2.652775     -0.094457
  H      -8.354034     -3.108729     -0.480706
  H      -8.028323     -1.902256      0.781297
  H      -6.840107     -3.661427      2.158047
  H      -7.135248     -4.861825      0.922911
  H     -10.117080     -2.602319      1.743488
  H     -10.468270     -3.444748      3.264209
  H      -9.020102     -2.428172      3.120308
  H     -10.725769     -5.428419      1.534890
  H      -9.291238     -5.977030      0.633442
  H     -10.069427     -4.421110      0.231463
  H      -8.389757     -6.378990      2.689907
  H      -9.583451     -5.600418      3.697756
  H      -7.036374     -6.366618      6.128198
  H      -7.898575     -7.361115      4.920648
  H      -8.791091     -6.178614      5.897189
  H      -8.967780     -3.946416      5.339889
  H      -7.321167     -3.869634      6.015080
  H      -7.737794     -3.046929      4.482312
  H       1.071831     -3.757826     10.515359
  H       1.964261     -2.849581      9.275387
  H       0.667261     -2.067552     10.191603
  H      -0.099900     -2.665985      7.878211
  H      -1.056502     -3.405286      9.158439
  H       0.008557     -6.921895      8.553390
  H      -0.987114     -5.864638      9.577365
  H       0.772345     -5.897061      9.783037
  H       1.757589     -5.837804      6.956431
  H       2.315065     -4.799986      8.283746
  H       1.789371     -4.070577      6.752659
  H      -0.280675     -5.814561      6.191183
  H      -0.660955     -4.098822      6.123580
  H      -2.700709     -4.610826      8.766443
  H      -2.580336     -3.305039      7.508889
  H      -4.227014     -4.632855      7.029148
  H      -3.652496     -7.035469      7.043480
  H      -1.956356     -7.524448      6.770938
  H      -2.448029     -6.863695      8.344194
  N      -5.583355     -2.134846      4.455094
  H      -4.918956     -1.367102      4.571807
  H      -6.117558     -2.229429      5.321003
  H      -6.204636     -1.876720      3.680390
  N      -5.034592     -4.155264      5.994798
  N      -4.723785     -4.091944      7.675640
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.308027560550
  N      -3.830776     -3.195072      2.504982
  C      -3.844429     -4.071790      1.349486
  C      -3.078117     -5.351396      1.627314
  N      -3.719799     -6.006810      2.785674
  C      -4.909044     -6.751387      2.336918
  C      -5.920074     -6.726626      3.442978
  N      -6.183643     -5.347217      3.847199
  Mo     -4.451473     -4.270024      4.340531
  N      -2.820431     -5.276864      5.311453
  C      -1.944837     -6.029069      4.415617
  C      -2.773137     -6.882161      3.482533
  H      -1.272795     -6.706288      4.959796
  H      -1.280290     -5.375302      3.813358
  H      -3.333629     -7.633563      4.056600
  H      -2.134058     -7.405490      2.745208
  H      -6.829350     -7.214353      3.060189
  H      -5.583178     -7.350983      4.293616
  H      -5.339910     -6.240282      1.467510
  H      -4.628455     -7.774743      2.025076
  H      -3.461076     -3.606623      0.428982
  H      -4.891364     -4.332929      1.119406
  H      -2.043493     -5.096483      1.891321
  H      -3.055945     -6.054118      0.771195
  C       1.429133      0.113899      2.090672
  C       0.222364     -0.794255      2.341802
  C      -0.608732     -1.173801      1.096697
  C      -1.165751      0.095905      0.417341
  C       0.299116     -1.880906      0.065634
  C      -1.732525     -2.223451      1.402973
  C      -2.766500     -2.122726      2.569334
  C      -2.039552     -2.301879      3.918264
  C      -3.445244     -0.737044      2.462914
  C      -7.682013     -2.904164      0.298695
  C      -7.578838     -3.991781      1.368353
  C      -8.896920     -4.399938      2.057783
  C      -9.673563     -3.156791      2.543050
  C      -9.804701     -5.127214      1.045133
  C      -8.634027     -5.432340      3.194102
  C      -7.592199     -5.225139      4.342417
  C      -7.856064     -6.340553      5.392372
  C      -7.916452     -3.921206      5.070674
  C       1.016512     -3.006070      9.668770
  C      -0.033927     -3.422699      8.636567
  C       0.160552     -4.811560      7.978123
  C      -0.007407     -5.929179      9.019035
  C       1.599592     -4.898952      7.424127
  C      -0.757636     -5.008081      6.725718
  C      -2.312129     -5.349337      6.738750
  C      -2.864305     -4.314494      7.721945
  C      -2.601979     -6.770638      7.267253
  H       1.134974      1.072397      1.634891
  H       1.933547      0.343498      3.040794
  H       2.172802     -0.357395      1.430080
  H       0.570788     -1.725301      2.821329
  H      -0.439845     -0.301405      3.071730
  H      -1.890766     -0.170771     -0.366315
  H      -1.667453      0.768954      1.126204
  H      -0.355028      0.662558     -0.064828
  H       0.812619     -2.745085      0.518380
  H       1.062496     -1.199266     -0.338231
  H      -0.296472     -2.249601     -0.783821
  H      -2.296273     -2.269886      0.458855
  H      -1.223790     -3.197574      1.511534
  H      -1.806779     -1.358550      4.429903
  H      -1.099875     -2.857887      3.786764
  H      -2.613948     -2.934262      4.617250
  H      -4.362589     -0.671881      3.052374
  H      -2.779601      0.075856      2.787857
  H      -3.737626     -0.544310      1.420853
  H      -6.690689     -2.717796     -0.138443
  H      -8.361729     -3.179059     -0.521861
  H      -8.038749     -1.949874      0.718748
  H      -6.853903     -3.681737      2.134378
  H      -7.143312     -4.905124      0.919878
  H     -10.128238     -2.628511      1.692072
  H     -10.486246     -3.447576      3.224141
  H      -9.036348     -2.436164      3.072302
  H     -10.739897     -5.453502      1.523954
  H      -9.303410     -6.019867      0.636397
  H     -10.078167     -4.469000      0.206785
  H      -8.406818     -6.392473      2.701456
  H      -9.602722     -5.597830      3.694594
  H      -7.054382     -6.330221      6.146335
  H      -7.908202     -7.345273      4.947933
  H      -8.811428     -6.152351      5.904363
  H      -8.985518     -3.926429      5.323092
  H      -7.333561     -3.837390      5.992951
  H      -7.759427     -3.040871      4.448221
  H       1.118607     -3.749876     10.472550
  H       2.008390     -2.856390      9.220474
  H       0.723063     -2.058194     10.139451
  H      -0.063516     -2.666448      7.833772
  H      -1.016324     -3.389062      9.125520
  H       0.026406     -6.918790      8.542861
  H      -0.957161     -5.848734      9.566045
  H       0.804143     -5.887035      9.758296
  H       1.761352     -5.862522      6.919441
  H       2.340258     -4.814859      8.231053
  H       1.802480     -4.097759      6.696511
  H      -0.280874     -5.826236      6.171711
  H      -0.654828     -4.108907      6.096302
  H      -2.673828     -4.580985      8.764844
  H      -2.556511     -3.293276      7.483886
  H      -4.213715     -4.630516      7.040420
  H      -3.656822     -7.017641      7.067706
  H      -1.968438     -7.521065      6.769082
  H      -2.429314     -6.850658      8.349586
  N      -5.592133     -2.129419      4.464588
  H      -4.917442     -1.373882      4.598386
  H      -6.136288     -2.223215      5.324135
  H      -6.201565     -1.855238      3.686914
  N      -5.043509     -4.162460      6.009557
  N      -4.696626     -4.068099      7.680394
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.312459452050
  N      -3.818414     -3.192619      2.515583
  C      -3.840875     -4.058350      1.352213
  C      -3.078335     -5.342478      1.619630
  N      -3.723033     -6.003770      2.772601
  C      -4.909620     -6.750614      2.318993
  C      -5.924117     -6.727258      3.423455
  N      -6.195217     -5.346839      3.822906
  Mo     -4.470312     -4.278608      4.336411
  N      -2.831638     -5.273814      5.305502
  C      -1.953732     -6.023102      4.409135
  C      -2.778586     -6.877252      3.474391
  H      -1.283086     -6.701228      4.953878
  H      -1.288437     -5.367046      3.810285
  H      -3.342021     -7.624968      4.050555
  H      -2.138113     -7.405278      2.741828
  H      -6.831326     -7.221370      3.042936
  H      -5.583456     -7.345339      4.277324
  H      -5.337541     -6.241362      1.446302
  H      -4.626927     -7.774418      2.010263
  H      -3.458444     -3.587386      0.433961
  H      -4.889711     -4.314661      1.123273
  H      -2.043449     -5.092396      1.887042
  H      -3.056629     -6.038809      0.758023
  C       1.443007      0.116415      2.160749
  C       0.233705     -0.791407      2.399459
  C      -0.575186     -1.184136      1.142961
  C      -1.122463      0.078250      0.441326
  C       0.351224     -1.899054      0.133924
  C      -1.701788     -2.232913      1.439357
  C      -2.755889     -2.121417      2.587270
  C      -2.051334     -2.291780      3.948987
  C      -3.433251     -0.736223      2.461156
  C      -7.747938     -2.913173      0.284245
  C      -7.625827     -3.999757      1.352491
  C      -8.930629     -4.415873      2.059642
  C      -9.704933     -3.177420      2.555197
  C      -9.847602     -5.145501      1.061241
  C      -8.650266     -5.449330      3.190403
  C      -7.601208     -5.235033      4.329113
  C      -7.848062     -6.350989      5.382166
  C      -7.925970     -3.930995      5.056840
  C       1.066449     -2.980126      9.603784
  C       0.001265     -3.398294      8.585620
  C       0.167810     -4.802819      7.950098
  C      -0.009856     -5.898945      9.011081
  C       1.601598     -4.923323      7.387223
  C      -0.760882     -5.008944      6.707310
  C      -2.317071     -5.338315      6.731269
  C      -2.860239     -4.290285      7.704934
  C      -2.613737     -6.753175      7.271472
  H       1.154980      1.070818      1.692024
  H       1.931383      0.354600      3.117486
  H       2.198126     -0.359281      1.516315
  H       0.575473     -1.717174      2.894998
  H      -0.441568     -0.292740      3.113554
  H      -1.831113     -0.197265     -0.354544
  H      -1.640124      0.756157      1.134317
  H      -0.304114      0.642943     -0.029753
  H       0.857382     -2.759493      0.602550
  H       1.120774     -1.219978     -0.261936
  H      -0.229288     -2.274613     -0.723248
  H      -2.247709     -2.291063      0.484818
  H      -1.193076     -3.204972      1.567734
  H      -1.831805     -1.345751      4.462138
  H      -1.106678     -2.843688      3.835448
  H      -2.635564     -2.927292      4.635398
  H      -4.350418     -0.662892      3.050157
  H      -2.767278      0.080308      2.776964
  H      -3.723665     -0.556656      1.415548
  H      -6.765662     -2.722879     -0.167832
  H      -8.437151     -3.191189     -0.523447
  H      -8.100447     -1.960799      0.706819
  H      -6.894145     -3.685196      2.106653
  H      -7.192919     -4.910176      0.900796
  H     -10.171419     -2.649807      1.711663
  H     -10.506968     -3.473503      3.245232
  H      -9.065677     -2.454413      3.075437
  H     -10.773879     -5.476114      1.552248
  H      -9.349801     -6.035680      0.646732
  H     -10.133932     -4.487674      0.227795
  H      -8.422063     -6.407351      2.694854
  H      -9.612886     -5.622877      3.699391
  H      -7.042022     -6.331077      6.129691
  H      -7.893157     -7.357111      4.940130
  H      -8.801506     -6.171264      5.899737
  H      -8.991422     -3.943691      5.323307
  H      -7.332272     -3.841155      5.971156
  H      -7.781903     -3.050488      4.428624
  H       1.160957     -3.711093     10.419523
  H       2.058738     -2.855230      9.147001
  H       0.792485     -2.018013     10.060246
  H      -0.020705     -2.655875      7.770388
  H      -0.978155     -3.339426      9.079633
  H       0.007146     -6.898331      8.551999
  H      -0.955462     -5.795539      9.561983
  H       0.807320     -5.854136      9.744624
  H       1.744246     -5.900380      6.901365
  H       2.350276     -4.832451      8.186122
  H       1.811119     -4.140991      6.641308
  H      -0.292088     -5.837479      6.161709
  H      -0.654455     -4.118542      6.066257
  H      -2.667707     -4.542099      8.750462
  H      -2.549617     -3.274569      7.446963
  H      -4.213036     -4.625029      7.035849
  H      -3.671278     -6.993687      7.082905
  H      -1.991184     -7.510923      6.771729
  H      -2.431830     -6.828286      8.351946
  N      -5.597187     -2.127908      4.446838
  H      -4.913396     -1.383873      4.595803
  H      -6.154227     -2.216936      5.298081
  H      -6.191997     -1.841504      3.662678
  N      -5.060012     -4.167080      6.004623
  N      -4.686603     -4.042810      7.667024
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.316943982519
  N      -3.816019     -3.186809      2.536948
  C      -3.854873     -4.038412      1.364098
  C      -3.096188     -5.328745      1.613359
  N      -3.738511     -5.997942      2.762393
  C      -4.924440     -6.745546      2.308077
  C      -5.937545     -6.724877      3.414641
  N      -6.212199     -5.343910      3.811996
  Mo     -4.493960     -4.287200      4.341772
  N      -2.842276     -5.272647      5.299856
  C      -1.966930     -6.018482      4.397300
  C      -2.793729     -6.871311      3.463025
  H      -1.295976     -6.699291      4.938256
  H      -1.302648     -5.359892      3.800012
  H      -3.357921     -7.615906      4.042606
  H      -2.155629     -7.403265      2.731123
  H      -6.844463     -7.223066      3.038693
  H      -5.591555     -7.338852      4.269000
  H      -5.352259     -6.236156      1.435219
  H      -4.642150     -7.769450      1.999652
  H      -3.478219     -3.559533      0.447275
  H      -4.906935     -4.288142      1.141802
  H      -2.059546     -5.085394      1.879095
  H      -3.080572     -6.016401      0.744718
  C       1.459808      0.098974      2.234513
  C       0.244545     -0.804031      2.460262
  C      -0.549003     -1.198913      1.194980
  C      -1.082963      0.061834      0.481386
  C       0.387976     -1.920026      0.200893
  C      -1.682397     -2.242493      1.481074
  C      -2.753131     -2.118529      2.612719
  C      -2.068023     -2.279995      3.985038
  C      -3.425247     -0.732294      2.468626
  C      -7.781606     -2.921530      0.275254
  C      -7.647699     -3.997249      1.352985
  C      -8.955839     -4.436250      2.049453
  C      -9.759448     -3.208720      2.537882
  C      -9.853162     -5.187497      1.041941
  C      -8.666944     -5.462723      3.184508
  C      -7.617990     -5.235363      4.322038
  C      -7.856451     -6.344526      5.383153
  C      -7.943704     -3.926207      5.040198
  C       1.120449     -2.949146      9.524864
  C       0.040604     -3.374510      8.523781
  C       0.184345     -4.793211      7.913933
  C       0.004100     -5.866234      8.997511
  C       1.612021     -4.941308      7.339939
  C      -0.756961     -5.012846      6.682802
  C      -2.315019     -5.330399      6.722444
  C      -2.845640     -4.268841      7.690154
  C      -2.616484     -6.738946      7.274701
  H       1.180817      1.052992      1.760672
  H       1.937282      0.337382      3.196170
  H       2.220997     -0.380243      1.600411
  H       0.576826     -1.728319      2.964113
  H      -0.438278     -0.301174      3.163787
  H      -1.780143     -0.214833     -0.323988
  H      -1.609633      0.742672      1.163883
  H      -0.256453      0.623188      0.021054
  H       0.883997     -2.781429      0.677784
  H       1.165658     -1.245273     -0.185826
  H      -0.182749     -2.294532     -0.662872
  H      -2.212528     -2.307524      0.518321
  H      -1.178165     -3.214496      1.625482
  H      -1.860770     -1.331300      4.498849
  H      -1.118894     -2.827199      3.887251
  H      -2.660776     -2.918971      4.660046
  H      -4.339830     -0.647644      3.060842
  H      -2.755037      0.085909      2.771883
  H      -3.717060     -0.565796      1.420968
  H      -6.794054     -2.712528     -0.166939
  H      -8.456992     -3.223767     -0.540715
  H      -8.162097     -1.971460      0.689137
  H      -6.929870     -3.658539      2.115229
  H      -7.187982     -4.904101      0.910728
  H     -10.227013     -2.691603      1.687867
  H     -10.566276     -3.517842      3.220410
  H      -9.136959     -2.470893      3.065442
  H     -10.781249     -5.533431      1.525883
  H      -9.334541     -6.071780      0.632280
  H     -10.144213     -4.537355      0.204063
  H      -8.430426     -6.421136      2.691659
  H      -9.629439     -5.643055      3.694011
  H      -7.049786     -6.312791      6.129794
  H      -7.894040     -7.354070      4.948224
  H      -8.811101     -6.167838      5.899750
  H      -9.007749     -3.940146      5.313062
  H      -7.344474     -3.827372      5.950851
  H      -7.804337     -3.051162      4.403191
  H       1.212319     -3.664737     10.354127
  H       2.111349     -2.845873      9.057400
  H       0.862667     -1.974476      9.965110
  H       0.020987     -2.647998      7.694415
  H      -0.934843     -3.293939      9.024558
  H       0.008250     -6.874867      8.557689
  H      -0.936725     -5.743498      9.553665
  H       0.827770     -5.814228      9.723830
  H       1.739340     -5.930974      6.875716
  H       2.369849     -4.838818      8.128983
  H       1.822724     -4.179485      6.573324
  H      -0.296630     -5.852129      6.146462
  H      -0.649035     -4.132793      6.027925
  H      -2.646563     -4.506230      8.737955
  H      -2.532878     -3.259132      7.411514
  H      -4.204355     -4.623632      7.039577
  H      -3.678731     -6.971657      7.102438
  H      -2.007882     -7.504328      6.768771
  H      -2.419166     -6.810370      8.352940
  N      -5.605086     -2.126770      4.447399
  H      -4.911340     -1.395581      4.611784
  H      -6.172763     -2.212730      5.291896
  H      -6.186852     -1.825673      3.659546
  N      -5.073582     -4.175803      6.011765
  N      -4.665336     -4.020800      7.662330
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.320719611120
  N      -3.814825     -3.178121      2.559015
  C      -3.870915     -4.014238      1.376147
  C      -3.116860     -5.311579      1.604504
  N      -3.755331     -5.989753      2.749883
  C      -4.942302     -6.735981      2.295817
  C      -5.951857     -6.719602      3.405926
  N      -6.226949     -5.338846      3.805470
  Mo     -4.512813     -4.294391      4.347738
  N      -2.848465     -5.274620      5.291451
  C      -1.978061     -6.016811      4.380089
  C      -2.809495     -6.865463      3.445735
  H      -1.306570     -6.701904      4.914907
  H      -1.314933     -5.355692      3.784241
  H      -3.373738     -7.608309      4.027628
  H      -2.175275     -7.399642      2.711808
  H      -6.859547     -7.219306      3.034339
  H      -5.600528     -7.332734      4.258150
  H      -5.371268     -6.223964      1.425153
  H      -4.662103     -7.759461      1.984625
  H      -3.500491     -3.526265      0.461260
  H      -4.926317     -4.256526      1.161154
  H      -2.077842     -5.076043      1.866787
  H      -3.109516     -5.989342      0.728202
  C       1.472126      0.088484      2.298344
  C       0.252686     -0.811340      2.513358
  C      -0.528980     -1.207398      1.241458
  C      -1.052527      0.052258      0.519485
  C       0.415878     -1.932798      0.258699
  C      -1.667652     -2.246878      1.519337
  C      -2.750486     -2.113513      2.638530
  C      -2.080288     -2.270160      4.018303
  C      -3.416424     -0.725580      2.482580
  C      -7.801569     -2.975696      0.237800
  C      -7.667428     -4.033476      1.333588
  C      -8.972510     -4.454395      2.040984
  C      -9.766263     -3.217018      2.514625
  C      -9.877682     -5.211399      1.048072
  C      -8.683617     -5.467507      3.188552
  C      -7.631439     -5.231121      4.320836
  C      -7.862252     -6.331835      5.391157
  C      -7.954397     -3.916426      5.028320
  C       1.142785     -2.923187      9.462973
  C       0.059719     -3.359787      8.471956
  C       0.197805     -4.786126      7.882647
  C       0.021348     -5.843061      8.982914
  C       1.621578     -4.944908      7.302989
  C      -0.749606     -5.019522      6.659497
  C      -2.308326     -5.329236      6.711140
  C      -2.827888     -4.257266      7.676111
  C      -2.612191     -6.733385      7.272031
  H       1.199808      1.042355      1.821432
  H       1.941172      0.326487      3.263795
  H       2.237977     -0.392677      1.671909
  H       0.577858     -1.734497      3.022803
  H      -0.435974     -0.305993      3.208936
  H      -1.740972     -0.224935     -0.293040
  H      -1.585748      0.735108      1.194082
  H      -0.219833      0.611142      0.067680
  H       0.903821     -2.795242      0.741282
  H       1.199912     -1.261317     -0.120350
  H      -0.147293     -2.305823     -0.610287
  H      -2.185768     -2.316853      0.550738
  H      -1.167359     -3.218831      1.675583
  H      -1.882578     -1.320386      4.533925
  H      -1.127829     -2.813209      3.931738
  H      -2.679802     -2.912967      4.683017
  H      -4.327899     -0.631090      3.078778
  H      -2.740972      0.092278      2.775553
  H      -3.710726     -0.567912      1.434238
  H      -6.817167     -2.780423     -0.212055
  H      -8.482091     -3.286316     -0.569239
  H      -8.174257     -2.018011      0.636364
  H      -6.946294     -3.686684      2.087675
  H      -7.213762     -4.948253      0.906015
  H     -10.234256     -2.708231      1.659235
  H     -10.570721     -3.512078      3.203639
  H      -9.138795     -2.477703      3.029343
  H     -10.804123     -5.543583      1.540209
  H      -9.367201     -6.103790      0.650060
  H     -10.168545     -4.571267      0.201832
  H      -8.451486     -6.431715      2.707373
  H      -9.644449     -5.638087      3.701924
  H      -7.053755     -6.290814      6.135183
  H      -7.896415     -7.344504      4.964574
  H      -8.815933     -6.154750      5.908259
  H      -9.015804     -3.928944      5.308796
  H      -7.348340     -3.809492      5.933644
  H      -7.820035     -3.048081      4.381956
  H       1.235077     -3.626987     10.302449
  H       2.132141     -2.828835      8.991031
  H       0.888908     -1.942561      9.889403
  H       0.039087     -2.644969      7.632134
  H      -0.913748     -3.270218      8.974417
  H       0.024605     -6.857274      8.558489
  H      -0.917301     -5.713200      9.540500
  H       0.846889     -5.780317      9.705383
  H       1.745169     -5.942018      6.856502
  H       2.383694     -4.829042      8.085267
  H       1.828585     -4.197631      6.520798
  H      -0.293655     -5.866254      6.131997
  H      -0.641722     -4.147797      5.993516
  H      -2.621964     -4.483790      8.725679
  H      -2.513454     -3.252597      7.381280
  H      -4.191845     -4.628857      7.043337
  H      -3.678750     -6.959383      7.114794
  H      -2.015844     -7.504396      6.758720
  H      -2.399964     -6.803375      8.348162
  N      -5.608151     -2.125530      4.456673
  H      -4.905022     -1.406685      4.635110
  H      -6.183817     -2.210141      5.296171
  H      -6.179323     -1.809237      3.667364
  N      -5.081000     -4.188635      6.020371
  N      -4.641618     -4.008506      7.659362
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.325126876151
  N      -3.810982     -3.173601      2.582904
  C      -3.880979     -3.993489      1.389718
  C      -3.130678     -5.296626      1.598762
  N      -3.766863     -5.983755      2.739436
  C      -4.951863     -6.732244      2.283230
  C      -5.961788     -6.720369      3.394104
  N      -6.242628     -5.339508      3.793266
  Mo     -4.536323     -4.304725      4.352746
  N      -2.858084     -5.271344      5.285468
  C      -1.988355     -6.008285      4.368914
  C      -2.819376     -6.857507      3.434644
  H      -1.315479     -6.694614      4.900620
  H      -1.327333     -5.343344      3.775068
  H      -3.383027     -7.598572      4.019494
  H      -2.185838     -7.393987      2.701811
  H      -6.868069     -7.224975      3.025382
  H      -5.605405     -7.329767      4.246676
  H      -5.380619     -6.220430      1.412140
  H      -4.670108     -7.755366      1.971924
  H      -3.514891     -3.495479      0.478095
  H      -4.939036     -4.229416      1.179468
  H      -2.090044     -5.067837      1.859594
  H      -3.129094     -5.964655      0.715001
  C       1.474609      0.093489      2.363392
  C       0.252491     -0.804360      2.572221
  C      -0.503391     -1.226843      1.291742
  C      -1.014155      0.018524      0.533641
  C       0.461428     -1.970401      0.340635
  C      -1.644978     -2.263362      1.568292
  C      -2.747062     -2.111547      2.667246
  C      -2.101253     -2.254514      4.060247
  C      -3.407512     -0.723074      2.486116
  C      -7.831505     -2.985560      0.226673
  C      -7.691449     -4.039027      1.325749
  C      -8.994857     -4.468308      2.033711
  C      -9.794542     -3.235934      2.509903
  C      -9.896923     -5.229731      1.040786
  C      -8.700730     -5.480541      3.180402
  C      -7.648244     -5.237183      4.311282
  C      -7.872481     -6.334290      5.386091
  C      -7.972836     -3.919523      5.013235
  C       1.188923     -2.901722      9.394526
  C       0.092391     -3.341805      8.418872
  C       0.213667     -4.777062      7.846378
  C       0.043263     -5.818260      8.962821
  C       1.629816     -4.954919      7.251729
  C      -0.747817     -5.019123      6.635395
  C      -2.307167     -5.318770      6.701648
  C      -2.817680     -4.234305      7.658162
  C      -2.614172     -6.716547      7.275403
  H       1.210314      1.038913      1.863179
  H       1.924799      0.350129      3.334112
  H       2.252865     -0.398734      1.760092
  H       0.569020     -1.717505      3.107485
  H      -0.450486     -0.286227      3.244843
  H      -1.684664     -0.275862     -0.288424
  H      -1.562889      0.714367      1.183977
  H      -0.173151      0.570425      0.088190
  H       0.939676     -2.824957      0.848426
  H       1.252680     -1.305076     -0.035046
  H      -0.084140     -2.358780     -0.533644
  H      -2.144620     -2.353301      0.590898
  H      -1.145890     -3.231829      1.751903
  H      -1.920917     -1.300489      4.574803
  H      -1.142882     -2.790193      3.994566
  H      -2.708967     -2.901393      4.711888
  H      -4.318131     -0.614904      3.082649
  H      -2.728810      0.096873      2.765955
  H      -3.700198     -0.581668      1.434339
  H      -6.848075     -2.785398     -0.224713
  H      -8.510351     -3.303420     -0.578913
  H      -8.209600     -2.029207      0.622608
  H      -6.974226     -3.683862      2.080095
  H      -7.230317     -4.951398      0.901178
  H     -10.263782     -2.728019      1.654976
  H     -10.598861     -3.536709      3.197926
  H      -9.170904     -2.494035      3.026543
  H     -10.821976     -5.567118      1.533866
  H      -9.382521     -6.119387      0.641783
  H     -10.191188     -4.590932      0.195091
  H      -8.465317     -6.443945      2.698798
  H      -9.660737     -5.655678      3.695497
  H      -7.064747     -6.282716      6.131321
  H      -7.897588     -7.349152      4.963066
  H      -8.829210     -6.162748      5.901202
  H      -9.033541     -3.933770      5.298419
  H      -7.363384     -3.806696      5.916464
  H      -7.841139     -3.054571      4.361149
  H       1.283729     -3.595609     10.242483
  H       2.174674     -2.822144      8.912138
  H       0.947140     -1.913132      9.811081
  H       0.068585     -2.637476      7.569769
  H      -0.875791     -3.237606      8.929364
  H       0.038038     -6.838149      8.551697
  H      -0.889590     -5.676484      9.528075
  H       0.876518     -5.750224      9.676971
  H       1.741705     -5.960574      6.820562
  H       2.403364     -4.830451      8.022472
  H       1.830698     -4.222772      6.453201
  H      -0.299770     -5.874017      6.113442
  H      -0.640828     -4.155021      5.959408
  H      -2.604833     -4.445591      8.709462
  H      -2.503879     -3.235522      7.342876
  H      -4.185831     -4.630968      7.046101
  H      -3.684489     -6.935802      7.134645
  H      -2.031397     -7.494498      6.756833
  H      -2.386599     -6.782632      8.348784
  N      -5.618996     -2.128905      4.457496
  H      -4.907417     -1.422800      4.652371
  H      -6.206947     -2.210588      5.288957
  H      -6.175532     -1.798432      3.663425
  N      -5.097688     -4.201518      6.027156
  N      -4.624235     -3.991708      7.651748
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.329714876646
  N      -3.801268     -3.173105      2.606725
  C      -3.887760     -3.974722      1.402344
  C      -3.146757     -5.286861      1.589746
  N      -3.781974     -5.981528      2.726025
  C      -4.968179     -6.727869      2.268992
  C      -5.976830     -6.718243      3.381882
  N      -6.258182     -5.336823      3.782178
  Mo     -4.556550     -4.317657      4.356237
  N      -2.864934     -5.273248      5.275467
  C      -2.000257     -6.009419      4.352843
  C      -2.835215     -6.856581      3.419792
  H      -1.328330     -6.699437      4.880969
  H      -1.339085     -5.343859      3.759758
  H      -3.400309     -7.593648      4.008453
  H      -2.205103     -7.398052      2.687535
  H      -6.883723     -7.224217      3.016966
  H      -5.616301     -7.326182      4.233654
  H      -5.396158     -6.214014      1.398454
  H      -4.688904     -7.751223      1.956683
  H      -3.524729     -3.466364      0.494838
  H      -4.949160     -4.200409      1.196822
  H      -2.103149     -5.069743      1.847367
  H      -3.155265     -5.944028      0.698060
  C       1.475674      0.102071      2.442422
  C       0.257040     -0.802579      2.637992
  C      -0.476798     -1.239180      1.349288
  C      -0.979318     -0.003316      0.571793
  C       0.505029     -1.986937      0.420368
  C      -1.618984     -2.276172      1.617678
  C      -2.738510     -2.113152      2.696952
  C      -2.115167     -2.245205      4.100752
  C      -3.395678     -0.725901      2.497705
  C      -7.869466     -3.015227      0.201631
  C      -7.719900     -4.052889      1.314582
  C      -9.019941     -4.484461      2.026680
  C      -9.826352     -3.252966      2.494760
  C      -9.919153     -5.257676      1.040156
  C      -8.718755     -5.487871      3.179525
  C      -7.663111     -5.235810      4.304946
  C      -7.879261     -6.325812      5.387309
  C      -7.984241     -3.913790      4.998172
  C       1.233454     -2.869929      9.307218
  C       0.128420     -3.318986      8.346266
  C       0.228049     -4.769120      7.807592
  C       0.049894     -5.781721      8.947692
  C       1.638098     -4.978195      7.209556
  C      -0.741738     -5.027862      6.608333
  C      -2.302095     -5.313228      6.687767
  C      -2.800319     -4.212730      7.634643
  C      -2.615924     -6.702492      7.277403
  H       1.212256      1.042499      1.934539
  H       1.911039      0.365993      3.417756
  H       2.264796     -0.387368      1.852629
  H       0.571668     -1.708808      3.184561
  H      -0.459260     -0.285535      3.296044
  H      -1.634481     -0.307777     -0.258999
  H      -1.541263      0.695892      1.205887
  H      -0.133116      0.547849      0.136280
  H       0.976065     -2.836791      0.941509
  H       1.301003     -1.322797      0.053970
  H      -0.025128     -2.381771     -0.460406
  H      -2.101004     -2.380784      0.633020
  H      -1.120201     -3.240327      1.822049
  H      -1.950120     -1.288256      4.615091
  H      -1.152189     -2.774221      4.053589
  H      -2.731346     -2.895865      4.738903
  H      -4.302841     -0.608044      3.097771
  H      -2.713620      0.095618      2.764598
  H      -3.691176     -0.597748      1.445015
  H      -6.887784     -2.813489     -0.252588
  H      -8.546237     -3.349498     -0.599413
  H      -8.255515     -2.056358      0.585011
  H      -7.007133     -3.680811      2.065583
  H      -7.249312     -4.966824      0.902657
  H     -10.298612     -2.753420      1.636336
  H     -10.628937     -3.553326      3.184509
  H      -9.206978     -2.504196      3.006377
  H     -10.841725     -5.595899      1.536815
  H      -9.400557     -6.147869      0.647259
  H     -10.218160     -4.626763      0.190084
  H      -8.483339     -6.453837      2.704055
  H      -9.676151     -5.661617      3.698869
  H      -7.070137     -6.265425      6.129796
  H      -7.900286     -7.342874      4.971190
  H      -8.835026     -6.155521      5.903136
  H      -9.042358     -3.925946      5.290220
  H      -7.369198     -3.795512      5.897083
  H      -7.855201     -3.054715      4.338315
  H       1.320127     -3.544589     10.170247
  H       2.218991     -2.815362      8.821096
  H       1.007386     -1.868055      9.700358
  H       0.111642     -2.634481      7.481947
  H      -0.836921     -3.190324      8.856230
  H       0.032935     -6.811464      8.561014
  H      -0.879497     -5.617902      9.511616
  H       0.885543     -5.704916      9.657127
  H       1.735461     -5.996870      6.806073
  H       2.418117     -4.840007      7.970272
  H       1.841408     -4.270896      6.389760
  H      -0.302543     -5.895858      6.100986
  H      -0.630591     -4.176968      5.916750
  H      -2.579368     -4.407015      8.687634
  H      -2.485111     -3.221263      7.297210
  H      -4.173645     -4.634631      7.047377
  H      -3.690656     -6.912314      7.154923
  H      -2.049748     -7.490074      6.754542
  H      -2.371909     -6.763030      8.347587
  N      -5.617832     -2.130538      4.457368
  H      -4.894052     -1.439987      4.662268
  H      -6.213856     -2.203292      5.283516
  H      -6.161432     -1.785973      3.661002
  N      -5.109767     -4.214916      6.033659
  N      -4.598205     -3.974955      7.641190
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.333952238904
  N      -3.798228     -3.169506      2.630614
  C      -3.900518     -3.952448      1.415486
  C      -3.165468     -5.271283      1.580413
  N      -3.797266     -5.974975      2.712601
  C      -4.983158     -6.721188      2.254387
  C      -5.990168     -6.717066      3.369180
  N      -6.274325     -5.336237      3.772663
  Mo     -4.578406     -4.327999      4.360213
  N      -2.872447     -5.271179      5.264902
  C      -2.011565     -6.004076      4.335686
  C      -2.848973     -6.850062      3.403454
  H      -1.338624     -6.696500      4.859555
  H      -1.352150     -5.336298      3.743216
  H      -3.413358     -7.585427      3.995031
  H      -2.221244     -7.393765      2.670690
  H      -6.896737     -7.225543      3.007010
  H      -5.624737     -7.324153      4.219082
  H      -5.411814     -6.205242      1.385412
  H      -4.704238     -7.743872      1.939461
  H      -3.541726     -3.432808      0.512331
  H      -4.964822     -4.169921      1.215173
  H      -2.119148     -5.063197      1.833462
  H      -3.183603     -5.917355      0.680948
  C       1.469841      0.109058      2.519868
  C       0.251087     -0.797649      2.703758
  C      -0.449328     -1.262797      1.405588
  C      -0.934759     -0.043949      0.588893
  C       0.556872     -2.028312      0.516244
  C      -1.595557     -2.296066      1.669395
  C      -2.734765     -2.113095      2.725392
  C      -2.136104     -2.230724      4.141175
  C      -3.383719     -0.724971      2.500226
  C      -7.897157     -3.032450      0.188223
  C      -7.742862     -4.061115      1.308913
  C      -9.041386     -4.496673      2.021670
  C      -9.852085     -3.267609      2.487837
  C      -9.937963     -5.274923      1.036728
  C      -8.736314     -5.496975      3.176161
  C      -7.679424     -5.239904      4.298970
  C      -7.888952     -6.328297      5.383675
  C      -7.999868     -3.916032      4.989211
  C       1.271602     -2.842262      9.229031
  C       0.154994     -3.299924      8.285307
  C       0.243922     -4.757747      7.766668
  C       0.074842     -5.753301      8.923407
  C       1.646632     -4.980856      7.156328
  C      -0.737786     -5.028361      6.579860
  C      -2.298129     -5.304100      6.673346
  C      -2.787621     -4.190524      7.611289
  C      -2.614210     -6.686280      7.277201
  H       1.214027      1.039751      1.989074
  H       1.881430      0.391939      3.500652
  H       2.274410     -0.387588      1.956633
  H       0.556702     -1.692003      3.276466
  H      -0.483602     -0.271357      3.334559
  H      -1.567517     -0.367580     -0.252271
  H      -1.514553      0.667896      1.193684
  H      -0.078823      0.500133      0.163185
  H       1.014529     -2.868611      1.065693
  H       1.361785     -1.370563      0.157283
  H       0.049951     -2.439792     -0.370940
  H      -2.056937     -2.420890      0.676917
  H      -1.100154     -3.256044      1.902758
  H      -1.988305     -1.269562      4.653194
  H      -1.168054     -2.751823      4.114808
  H      -2.759429     -2.885256      4.766571
  H      -4.290133     -0.591752      3.099763
  H      -2.697041      0.097140      2.753861
  H      -3.677093     -0.612744      1.444666
  H      -6.916258     -2.828614     -0.266973
  H      -8.571472     -3.376473     -0.610827
  H      -8.288804     -2.073120      0.564363
  H      -7.034902     -3.678271      2.059366
  H      -7.264640     -4.974376      0.904709
  H     -10.324894     -2.770648      1.628200
  H     -10.654515     -3.570035      3.177035
  H      -9.235799     -2.516329      2.999259
  H     -10.859143     -5.615443      1.534614
  H      -9.416493     -6.163951      0.645456
  H     -10.239452     -4.646936      0.185457
  H      -8.499978     -6.463376      2.702399
  H      -9.692433     -5.671909      3.697663
  H      -7.079838     -6.261115      6.125369
  H      -7.903963     -7.346238      4.969329
  H      -8.845638     -6.162939      5.899584
  H      -9.056362     -3.929204      5.287306
  H      -7.380652     -3.794612      5.884818
  H      -7.873785     -3.058865      4.325125
  H       1.364337     -3.504871     10.101441
  H       2.252428     -2.799460      8.732030
  H       1.053787     -1.833894      9.609975
  H       0.131687     -2.627824      7.410706
  H      -0.804931     -3.159717      8.802882
  H       0.053756     -6.788222      8.551932
  H      -0.849415     -5.580496      9.493410
  H       0.916764     -5.667888      9.624859
  H       1.737322     -6.006679      6.770529
  H       2.436211     -4.830629      7.905075
  H       1.840703     -4.289272      6.320443
  H      -0.305626     -5.904656      6.080519
  H      -0.627952     -4.186406      5.877270
  H      -2.558265     -4.368787      8.665580
  H      -2.474061     -3.205478      7.253584
  H      -4.164537     -4.639287      7.048297
  H      -3.692223     -6.889137      7.172311
  H      -2.062229     -7.481043      6.749722
  H      -2.353959     -6.742238      8.344053
  N      -5.625668     -2.134711      4.461140
  H      -4.893038     -1.456993      4.676597
  H      -6.229721     -2.202046      5.282104
  H      -6.157695     -1.778089      3.662699
  N      -5.123579     -4.229880      6.040225
  N      -4.577607     -3.961390      7.630297
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.338706800255
  N      -3.792161     -3.168965      2.658995
  C      -3.911526     -3.929694      1.431700
  C      -3.184988     -5.256271      1.571159
  N      -3.813269     -5.969687      2.698899
  C      -4.999282     -6.715230      2.239766
  C      -6.004593     -6.716997      3.356725
  N      -6.291131     -5.336813      3.764231
  Mo     -4.600915     -4.341570      4.365793
  N      -2.879421     -5.270473      5.253642
  C      -2.023048     -6.000183      4.317314
  C      -2.863390     -6.845000      3.386252
  H      -1.349128     -6.695254      4.836589
  H      -1.365399     -5.330303      3.725121
  H      -3.426926     -7.578526      3.981042
  H      -2.238417     -7.391201      2.652868
  H      -6.910982     -7.227452      2.997109
  H      -5.634331     -7.323909      4.204435
  H      -5.428691     -6.196573      1.372708
  H      -4.721226     -7.737177      1.921703
  H      -3.555905     -3.396991      0.534479
  H      -4.978976     -4.136719      1.236096
  H      -2.135431     -5.059182      1.818350
  H      -3.214901     -5.889523      0.663114
  C       1.448381      0.140474      2.597648
  C       0.238816     -0.779257      2.773805
  C      -0.421475     -1.288055      1.469368
  C      -0.894687     -0.097392      0.603704
  C       0.615190     -2.069978      0.629520
  C      -1.566341     -2.322270      1.732775
  C      -2.728422     -2.116455      2.759786
  C      -2.159311     -2.216566      4.188875
  C      -3.368314     -0.728694      2.503985
  C      -7.924052     -3.047861      0.174108
  C      -7.765466     -4.067133      1.302825
  C      -9.062806     -4.507686      2.014933
  C      -9.878516     -3.281581      2.479470
  C      -9.955773     -5.290717      1.030404
  C      -8.754517     -5.505278      3.170952
  C      -7.697221     -5.243428      4.292229
  C      -7.902523     -6.328042      5.380627
  C      -8.016227     -3.916700      4.976963
  C       1.320768     -2.813795      9.134517
  C       0.192363     -3.279815      8.209607
  C       0.261407     -4.749654      7.721322
  C       0.092475     -5.719052      8.899143
  C       1.655466     -4.999572      7.102362
  C      -0.732490     -5.034694      6.549396
  C      -2.293183     -5.296383      6.657347
  C      -2.771971     -4.167031      7.584417
  C      -2.614537     -6.669632      7.277803
  H       1.192374      1.055156      2.039504
  H       1.832884      0.451337      3.581779
  H       2.272314     -0.357659      2.064698
  H       0.542378     -1.654278      3.378139
  H      -0.519042     -0.247957      3.372190
  H      -1.498291     -0.451906     -0.246963
  H      -1.499453      0.625512      1.170699
  H      -0.032279      0.443746      0.187951
  H       1.062126     -2.892354      1.214657
  H       1.425311     -1.415855      0.275855
  H       0.137372     -2.508710     -0.261568
  H      -2.003255     -2.478204      0.732887
  H      -1.071322     -3.273015      2.004647
  H      -2.031756     -1.250571      4.697455
  H      -1.185980     -2.728051      4.186761
  H      -2.790242     -2.875486      4.799479
  H      -4.274515     -0.578818      3.101384
  H      -2.677255      0.094348      2.743276
  H      -3.658236     -0.635131      1.445177
  H      -6.943532     -2.841205     -0.280943
  H      -8.594632     -3.402307     -0.623654
  H      -8.322623     -2.088359      0.542355
  H      -7.063732     -3.672600      2.053391
  H      -7.278146     -4.979180      0.907135
  H     -10.350941     -2.786385      1.618546
  H     -10.681590     -3.586833      3.166904
  H      -9.265916     -2.528277      2.992286
  H     -10.875689     -5.634351      1.528699
  H      -9.430661     -6.178074      0.640412
  H     -10.259585     -4.665205      0.178211
  H      -8.517057     -6.472126      2.698974
  H      -9.709805     -5.681262      3.693837
  H      -7.094478     -6.254008      6.123203
  H      -7.911792     -7.347132      4.969465
  H      -8.860864     -6.165825      5.894628
  H      -9.071288     -3.928853      5.279732
  H      -7.393197     -3.791382      5.869813
  H      -7.891691     -3.063643      4.307596
  H       1.412146     -3.458509     10.019583
  H       2.298311     -2.792626      8.630046
  H       1.117533     -1.794627      9.494813
  H       0.169439     -2.626042      7.321933
  H      -0.762293     -3.118462      8.730429
  H       0.060846     -6.761949      8.549994
  H      -0.826232     -5.527404      9.471412
  H       0.939690     -5.625363      9.592642
  H       1.732956     -6.035685      6.741067
  H       2.454783     -4.837282      7.837551
  H       1.845069     -4.329965      6.247553
  H      -0.309950     -5.922823      6.062663
  H      -0.620924     -4.205146      5.832917
  H      -2.532586     -4.326544      8.639599
  H      -2.459984     -3.189723      7.203842
  H      -4.152771     -4.646093      7.050468
  H      -3.696644     -6.862377      7.193444
  H      -2.080551     -7.474115      6.745576
  H      -2.335522     -6.720163      8.340417
  N      -5.631542     -2.141012      4.465985
  H      -4.888525     -1.477667      4.689976
  H      -6.242813     -2.199977      5.282277
  H      -6.151825     -1.772386      3.665650
  N      -5.137469     -4.247140      6.049279
  N      -4.552309     -3.948263      7.618128
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.343379193527
  N      -3.787606     -3.165742      2.686707
  C      -3.924420     -3.902908      1.447343
  C      -3.205363     -5.236359      1.559904
  N      -3.828744     -5.960311      2.683512
  C      -5.014330     -6.706204      2.223628
  C      -6.017618     -6.715045      3.342917
  N      -6.307513     -5.335943      3.755221
  Mo     -4.623006     -4.352058      4.369981
  N      -2.885917     -5.265972      5.240888
  C      -2.033752     -5.991723      4.297372
  C      -2.876290     -6.835278      3.366947
  H      -1.358399     -6.689190      4.811738
  H      -1.378355     -5.319107      3.705849
  H      -3.438268     -7.567910      3.964434
  H      -2.253549     -7.382878      2.632637
  H      -6.923500     -7.228110      2.985757
  H      -5.641913     -7.321842      4.188077
  H      -5.445389     -6.185038      1.358845
  H      -4.736198     -7.727065      1.901878
  H      -3.572669     -3.356061      0.556644
  H      -4.994898     -4.099923      1.257036
  H      -2.152460     -5.049437      1.799841
  H      -3.247704     -5.856223      0.643316
  C       1.434929      0.160021      2.668207
  C       0.231160     -0.768122      2.839070
  C      -0.391942     -1.317373      1.532172
  C      -0.848274     -0.154705      0.619984
  C       0.671110     -2.117134      0.742782
  C      -1.539275     -2.348575      1.795593
  C      -2.723698     -2.117507      2.792271
  C      -2.185024     -2.197617      4.234563
  C      -3.354040     -0.731323      2.503778
  C      -7.953938     -3.064144      0.160619
  C      -7.789852     -4.073392      1.297579
  C      -9.085068     -4.518995      2.010163
  C      -9.906134     -3.295805      2.472732
  C      -9.974645     -5.307568      1.027077
  C      -8.772363     -5.513790      3.167548
  C      -7.713841     -5.248234      4.286416
  C      -7.912542     -6.333091      5.375172
  C      -8.031541     -3.920785      4.970360
  C       1.360197     -2.790198      9.053309
  C       0.220428     -3.263296      8.145877
  C       0.278122     -4.740194      7.678080
  C       0.116767     -5.692201      8.871214
  C       1.664383     -5.005979      7.048766
  C      -0.727197     -5.035452      6.518590
  C      -2.287854     -5.284360      6.640075
  C      -2.758041     -4.140165      7.555325
  C      -2.612430     -6.648904      7.276918
  H       1.182005      1.059545      2.084650
  H       1.795047      0.496249      3.653321
  H       2.274789     -0.341348      2.163892
  H       0.529063     -1.624148      3.472965
  H      -0.546184     -0.230445      3.405900
  H      -1.422707     -0.538434     -0.238301
  H      -1.475831      0.578091      1.148385
  H       0.021686      0.382398      0.214934
  H       1.104070     -2.921620      1.362589
  H       1.488335     -1.468972      0.394078
  H       0.220867     -2.582028     -0.149667
  H      -1.951530     -2.534643      0.790142
  H      -1.049256     -3.290411      2.106111
  H      -2.079342     -1.226112      4.737824
  H      -1.206332     -2.697887      4.258027
  H      -2.822945     -2.861251      4.831142
  H      -4.260552     -0.564700      3.097608
  H      -2.659125      0.092688      2.728708
  H      -3.639723     -0.657696      1.441869
  H      -6.974255     -2.854417     -0.294785
  H      -8.620854     -3.429650     -0.635200
  H      -8.359794     -2.104490      0.520560
  H      -7.094005     -3.666684      2.047208
  H      -7.293463     -4.984149      0.910589
  H     -10.379046     -2.803054      1.610646
  H     -10.709120     -3.603766      3.158949
  H      -9.297341     -2.539879      2.986006
  H     -10.892601     -5.654707      1.526443
  H      -9.445604     -6.193108      0.638262
  H     -10.281838     -4.684870      0.174110
  H      -8.534066     -6.480896      2.696941
  H      -9.726224     -5.691191      3.692405
  H      -7.104776     -6.253989      6.117002
  H      -7.916042     -7.352199      4.964014
  H      -8.871585     -6.176612      5.889466
  H      -9.084287     -3.934350      5.280515
  H      -7.403222     -3.793666      5.858895
  H      -7.911043     -3.068653      4.297839
  H       1.457644     -3.422760      9.947123
  H       2.332573     -2.781562      8.538691
  H       1.165638     -1.764821      9.400815
  H       0.191121     -2.622060      7.248656
  H      -0.728528     -3.089591      8.673245
  H       0.080400     -6.739738      8.537287
  H      -0.796821     -5.490365      9.448274
  H       0.969751     -5.591357      9.557045
  H       1.734498     -6.048412      6.704727
  H       2.472866     -4.834131      7.771921
  H       1.845425     -4.351792      6.179916
  H      -0.313131     -5.932968      6.041454
  H      -0.614797     -4.216103      5.790769
  H      -2.509073     -4.280838      8.611094
  H      -2.448535     -3.170706      7.152658
  H      -4.141231     -4.650746      7.051082
  H      -3.697368     -6.833020      7.212175
  H      -2.094958     -7.461717      6.741011
  H      -2.315591     -6.694005      8.335036
  N      -5.638326     -2.145425      4.469680
  H      -4.885541     -1.495607      4.700187
  H      -6.255660     -2.195361      5.282073
  H      -6.148022     -1.766462      3.667689
  N      -5.150998     -4.262610      6.057037
  N      -4.528301     -3.933764      7.603425
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.348061375498
  N      -3.786891     -3.159964      2.719808
  C      -3.942685     -3.869147      1.467037
  C      -3.229744     -5.208654      1.547134
  N      -3.844980     -5.946837      2.665907
  C      -5.029315     -6.694381      2.205330
  C      -6.029167     -6.714374      3.327918
  N      -6.323839     -5.337654      3.748001
  Mo     -4.645585     -4.363787      4.376304
  N      -2.891235     -5.262553      5.226458
  C      -2.043242     -5.980707      4.273339
  C      -2.887597     -6.821533      3.342012
  H      -1.364917     -6.680907      4.780315
  H      -1.391764     -5.302982      3.683819
  H      -3.446065     -7.555974      3.940680
  H      -2.266871     -7.367398      2.604592
  H      -6.934011     -7.230702      2.972762
  H      -5.646623     -7.322222      4.168773
  H      -5.463921     -6.169844      1.344531
  H      -4.749820     -7.713036      1.877368
  H      -3.596545     -3.304674      0.584480
  H      -5.016230     -4.056451      1.283386
  H      -2.173269     -5.031171      1.777460
  H      -3.286149     -5.812394      0.620815
  C       1.434283      0.159740      2.742984
  C       0.229097     -0.767927      2.909625
  C      -0.363944     -1.349611      1.602531
  C      -0.799530     -0.210910      0.651190
  C       0.717420     -2.167970      0.858342
  C      -1.517847     -2.373490      1.865132
  C      -2.723278     -2.116031      2.830667
  C      -2.215787     -2.175877      4.285341
  C      -3.343223     -0.732303      2.509137
  C      -7.977049     -3.081265      0.147939
  C      -7.810467     -4.083035      1.291146
  C      -9.104573     -4.532448      2.003406
  C      -9.928366     -3.311699      2.466031
  C      -9.991894     -5.323692      1.020634
  C      -8.789588     -5.525648      3.161510
  C      -7.731596     -5.256163      4.280226
  C      -7.925937     -6.340618      5.369534
  C      -8.050069     -3.927286      4.962130
  C       1.402609     -2.750735      8.950568
  C       0.253128     -3.236416      8.062834
  C       0.294196     -4.724846      7.630906
  C       0.131674     -5.646556      8.846547
  C       1.673378     -5.017547      6.998326
  C      -0.720398     -5.038453      6.485549
  C      -2.280580     -5.275393      6.620770
  C      -2.743633     -4.118239      7.525758
  C      -2.606330     -6.632277      7.272305
  H       1.190934      1.046928      2.136758
  H       1.774335      0.516651      3.727814
  H       2.284877     -0.349699      2.264986
  H       0.515090     -1.608169      3.569950
  H      -0.561594     -0.219868      3.447613
  H      -1.350182     -0.618022     -0.211826
  H      -1.442920      0.531558      1.145400
  H       0.078838      0.319738      0.255467
  H       1.133925     -2.957856      1.507258
  H       1.543621     -1.528214      0.514564
  H       0.289024     -2.653689     -0.033692
  H      -1.906663     -2.587030      0.855722
  H      -1.037393     -3.307415      2.212324
  H      -2.134438     -1.199156      4.782977
  H      -1.231408     -2.662148      4.334743
  H      -2.859315     -2.845907      4.867144
  H      -4.250735     -0.549288      3.097798
  H      -2.644894      0.092403      2.720638
  H      -3.623555     -0.678773      1.444346
  H      -6.997636     -2.869380     -0.307173
  H      -8.640510     -3.454661     -0.646919
  H      -8.388177     -2.121822      0.501382
  H      -7.119858     -3.667325      2.040564
  H      -7.307132     -4.992262      0.911038
  H     -10.399937     -2.818558      1.603486
  H     -10.732435     -3.622209      3.150103
  H      -9.321914     -2.555731      2.981755
  H     -10.908468     -5.673753      1.520627
  H      -9.460408     -6.207456      0.631737
  H     -10.301279     -4.702174      0.167745
  H      -8.549509     -6.492803      2.691638
  H      -9.743280     -5.704772      3.686851
  H      -7.120019     -6.255442      6.113381
  H      -7.921951     -7.360128      4.958561
  H      -8.887780     -6.189951      5.881520
  H      -9.101772     -3.942339      5.277524
  H      -7.417606     -3.796656      5.847715
  H      -7.932760     -3.077038      4.286213
  H       1.499028     -3.361458      9.858639
  H       2.372065     -2.763769      8.430158
  H       1.220306     -1.715125      9.273135
  H       0.224071     -2.617145      7.151033
  H      -0.691435     -3.041667      8.590931
  H       0.086507     -6.701897      8.538184
  H      -0.777645     -5.425256      9.422925
  H       0.988547     -5.534787      9.525160
  H       1.732356     -6.069562      6.682437
  H       2.489269     -4.831828      7.708870
  H       1.851797     -4.388444      6.110745
  H      -0.313986     -5.947399      6.024244
  H      -0.606480     -4.234028      5.741809
  H      -2.484393     -4.241378      8.581503
  H      -2.438033     -3.156177      7.102938
  H      -4.127935     -4.662185      7.052827
  H      -3.693888     -6.807939      7.228389
  H      -2.105682     -7.452423      6.730944
  H      -2.289935     -6.673540      8.325251
  N      -5.648740     -2.153929      4.480986
  H      -4.887241     -1.516831      4.717844
  H      -6.271096     -2.196833      5.290354
  H      -6.149423     -1.764724      3.678627
  N      -5.163447     -4.284592      6.067514
  N      -4.503186     -3.926818      7.589347
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.352484787722
  N      -3.783965     -3.150743      2.747538
  C      -3.957312     -3.833201      1.482779
  C      -3.251533     -5.178404      1.532624
  N      -3.858834     -5.929055      2.647495
  C      -5.041552     -6.679264      2.187089
  C      -6.038290     -6.708565      3.312710
  N      -6.338250     -5.333737      3.738444
  Mo     -4.665383     -4.368448      4.378583
  N      -2.895983     -5.252433      5.210424
  C      -2.051127     -5.962953      4.249139
  C      -2.896316     -6.802324      3.317395
  H      -1.369389     -6.664792      4.749573
  H      -1.404069     -5.279797      3.661287
  H      -3.451112     -7.538539      3.917407
  H      -2.276940     -7.346461      2.577524
  H      -6.941877     -7.228814      2.960115
  H      -5.648910     -7.316199      4.150431
  H      -5.479855     -6.153061      1.329165
  H      -4.759970     -7.696021      1.854674
  H      -3.615093     -3.252317      0.608684
  H      -5.033662     -4.010448      1.304916
  H      -2.191667     -5.010248      1.752992
  H      -3.321962     -5.767211      0.597858
  C       1.442393      0.150532      2.817317
  C       0.232832     -0.772834      2.977311
  C      -0.331684     -1.382675      1.670270
  C      -0.742815     -0.265420      0.683506
  C       0.764012     -2.220073      0.969457
  C      -1.494673     -2.396606      1.929947
  C      -2.720461     -2.111286      2.862576
  C      -2.245300     -2.148270      4.329176
  C      -3.328867     -0.730983      2.504996
  C      -8.017971     -3.104730      0.132597
  C      -7.841222     -4.094726      1.284468
  C      -9.130300     -4.550460      2.000769
  C      -9.961320     -3.333234      2.460740
  C     -10.014558     -5.351289      1.023156
  C      -8.805904     -5.537998      3.161155
  C      -7.745595     -5.261144      4.275090
  C      -7.928858     -6.345464      5.365447
  C      -8.065157     -3.931981      4.955687
  C       1.433024     -2.724938      8.871711
  C       0.276604     -3.218184      7.997870
  C       0.309366     -4.712611      7.586832
  C       0.153123     -5.617225      8.816321
  C       1.682011     -5.020905      6.947751
  C      -0.714535     -5.036039      6.452422
  C      -2.274352     -5.260159      6.599802
  C      -2.731241     -4.090682      7.493903
  C      -2.601925     -6.609916      7.264479
  H       1.212435      1.026237      2.189297
  H       1.762312      0.526105      3.801848
  H       2.302160     -0.368661      2.366623
  H       0.502891     -1.598391      3.662616
  H      -0.569101     -0.212884      3.486127
  H      -1.272936     -0.691856     -0.183006
  H      -1.397335      0.487878      1.145509
  H       0.145197      0.256163      0.296928
  H       1.162203     -2.997577      1.644281
  H       1.600330     -1.590143      0.631748
  H       0.354832     -2.723007      0.078099
  H      -1.860252     -2.635562      0.917256
  H      -1.027166     -3.323241      2.313056
  H      -2.189308     -1.165530      4.818667
  H      -1.255705     -2.619509      4.406123
  H      -2.894134     -2.823860      4.897527
  H      -4.238856     -0.530810      3.085782
  H      -2.627646      0.094573      2.703454
  H      -3.601513     -0.699209      1.436890
  H      -7.040649     -2.887921     -0.324405
  H      -8.677942     -3.491738     -0.658601
  H      -8.438347     -2.145578      0.477103
  H      -7.155424     -3.664855      2.030209
  H      -7.328268     -5.002310      0.913019
  H     -10.436291     -2.844842      1.597392
  H     -10.763104     -3.646932      3.145406
  H      -9.359347     -2.572429      2.974433
  H     -10.926993     -5.706113      1.526634
  H      -9.477751     -6.232901      0.635953
  H     -10.331000     -4.734755      0.169282
  H      -8.563454     -6.505815      2.694110
  H      -9.756630     -5.719665      3.690057
  H      -7.121879     -6.254085      6.106468
  H      -7.918719     -7.365014      4.955401
  H      -8.889926     -6.201284      5.879445
  H      -9.113767     -3.950270      5.279875
  H      -7.426010     -3.797382      5.835331
  H      -7.955365     -3.083125      4.276338
  H       1.533446     -3.323375      9.788017
  H       2.398518     -2.748946      8.345406
  H       1.256611     -1.684184      9.180530
  H       0.243391     -2.611528      7.077269
  H      -0.663879     -3.012382      8.528426
  H       0.105396     -6.676365      8.522762
  H      -0.752371     -5.387108      9.395039
  H       1.014070     -5.497784      9.488692
  H       1.734663     -6.078422      6.649495
  H       2.505198     -4.826398      7.647795
  H       1.853948     -4.407845      6.047529
  H      -0.315983     -5.953986      6.001213
  H      -0.599190     -4.242401      5.697646
  H      -2.462914     -4.197331      8.549198
  H      -2.428487     -3.135782      7.053055
  H      -4.115798     -4.665527      7.051269
  H      -3.691341     -6.777530      7.239238
  H      -2.116970     -7.436641      6.718638
  H      -2.268127     -6.648061      8.312231
  N      -5.657391     -2.155919      4.485552
  H      -4.887785     -1.530052      4.725722
  H      -6.283440     -2.190203      5.292524
  H      -6.150302     -1.759168      3.682368
  N      -5.174850     -4.296745      6.074073
  N      -4.479791     -3.913873      7.572258
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.357041115804
  N      -3.787183     -3.146491      2.778482
  C      -3.976834     -3.800133      1.501283
  C      -3.278075     -5.150185      1.518728
  N      -3.876050     -5.915071      2.628752
  C      -5.056408     -6.669013      2.168534
  C      -6.049021     -6.710308      3.297662
  N      -6.355135     -5.338531      3.731657
  Mo     -4.688458     -4.379978      4.382567
  N      -2.901159     -5.245772      5.192737
  C      -2.060118     -5.946433      4.221127
  C      -2.906565     -6.785869      3.290565
  H      -1.372349     -6.648595      4.713032
  H      -1.420463     -5.256041      3.633558
  H      -3.455583     -7.524795      3.892669
  H      -2.288934     -7.327170      2.547049
  H      -6.951005     -7.234807      2.947218
  H      -5.651977     -7.318712      4.130883
  H      -5.499543     -6.140878      1.314362
  H      -4.771844     -7.683175      1.830376
  H      -3.637478     -3.201418      0.637305
  H      -5.055827     -3.967568      1.328288
  H      -2.214855     -4.991148      1.728746
  H      -3.362809     -5.722727      0.575245
  C       1.448559      0.125424      2.910670
  C       0.231072     -0.789648      3.058380
  C      -0.303833     -1.422639      1.749929
  C      -0.681726     -0.324052      0.729755
  C       0.803395     -2.281042      1.094138
  C      -1.480286     -2.422600      2.001081
  C      -2.725987     -2.109675      2.898162
  C      -2.285077     -2.121588      4.375849
  C      -3.323174     -0.734778      2.503286
  C      -8.034313     -3.114260      0.127690
  C      -7.858737     -4.102262      1.281358
  C      -9.147789     -4.561679      1.996051
  C      -9.979136     -3.347273      2.459732
  C     -10.031067     -5.360230      1.016035
  C      -8.823355     -5.551403      3.154586
  C      -7.763850     -5.274882      4.269716
  C      -7.943206     -6.363248      5.356686
  C      -8.084142     -3.947502      4.954271
  C       1.471991     -2.674423      8.756059
  C       0.306081     -3.183858      7.904632
  C       0.326027     -4.688523      7.533021
  C       0.172588     -5.560012      8.786020
  C       1.691630     -5.021896      6.891427
  C      -0.707137     -5.033816      6.414650
  C      -2.266124     -5.246974      6.576353
  C      -2.718042     -4.065764      7.459416
  C      -2.592402     -6.589225      7.256158
  H       1.237357      0.991047      2.262410
  H       1.746866      0.516707      3.895624
  H       2.316280     -0.405145      2.489278
  H       0.479675     -1.602367      3.767109
  H      -0.580776     -0.216559      3.536276
  H      -1.191477     -0.765703     -0.141222
  H      -1.343624      0.442454      1.158342
  H       0.219414      0.184471      0.355717
  H       1.178048     -3.049041      1.792858
  H       1.653045     -1.663452      0.766701
  H       0.413228     -2.797017      0.202038
  H      -1.822626     -2.682383      0.985385
  H      -1.030729     -3.343859      2.417195
  H      -2.258509     -1.132891      4.855885
  H      -1.289727     -2.573402      4.481901
  H      -2.936976     -2.804514      4.930241
  H      -4.236436     -0.518409      3.073963
  H      -2.620170      0.092083      2.689328
  H      -3.586693     -0.725636      1.432268
  H      -7.056474     -2.895219     -0.327687
  H      -8.690968     -3.503798     -0.664776
  H      -8.457597     -2.156580      0.469954
  H      -7.176960     -3.668934      2.028513
  H      -7.341934     -5.007373      0.912288
  H     -10.451181     -2.854813      1.597128
  H     -10.783076     -3.664394      3.141071
  H      -9.378244     -2.589359      2.978525
  H     -10.942974     -5.718056      1.519045
  H      -9.493660     -6.239435      0.625964
  H     -10.347999     -4.741656      0.163999
  H      -8.580042     -6.517837      2.685475
  H      -9.774430     -5.735709      3.683175
  H      -7.138483     -6.268487      6.100367
  H      -7.925480     -7.381476      4.942739
  H      -8.907305     -6.227364      5.868925
  H      -9.131517     -3.968879      5.283797
  H      -7.441379     -3.813096      5.831792
  H      -7.976959     -3.097463      4.275087
  H       1.574556     -3.248254      9.687123
  H       2.433871     -2.718914      8.223474
  H       1.305263     -1.624589      9.037774
  H       0.270509     -2.601952      6.968790
  H      -0.630038     -2.958353      8.435631
  H       0.119294     -6.626256      8.520278
  H      -0.728803     -5.312333      9.363852
  H       1.037750     -5.426081      9.449602
  H       1.735711     -6.087921      6.624565
  H       2.522098     -4.810722      7.577241
  H       1.858736     -4.436854      5.971717
  H      -0.315298     -5.963251      5.982161
  H      -0.591024     -4.258099      5.641907
  H      -2.438793     -4.154427      8.513966
  H      -2.420616     -3.118229      6.999358
  H      -4.101474     -4.675842      7.050739
  H      -3.683014     -6.750491      7.251242
  H      -2.122781     -7.422073      6.706184
  H      -2.239683     -6.623018      8.298009
  N      -5.673166     -2.167429      4.493500
  H      -4.896409     -1.551511      4.735801
  H      -6.301954     -2.193855      5.298902
  H      -6.159915     -1.764399      3.690122
  N      -5.186253     -4.317703      6.083052
  N      -4.454614     -3.907449      7.554221
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.361622082723
  N      -3.782937     -3.142389      2.805887
  C      -3.985457     -3.768018      1.516740
  C      -3.298045     -5.123982      1.505241
  N      -3.890965     -5.900421      2.609739
  C      -5.069966     -6.655868      2.148712
  C      -6.059592     -6.706640      3.280432
  N      -6.369914     -5.337502      3.721970
  Mo     -4.708182     -4.387480      4.382986
  N      -2.905348     -5.235355      5.173497
  C      -2.068980     -5.930030      4.193724
  C      -2.917668     -6.770068      3.265942
  H      -1.376873     -6.632559      4.678987
  H      -1.435185     -5.235274      3.604799
  H      -3.463322     -7.509006      3.871223
  H      -2.302527     -7.311715      2.520525
  H      -6.960788     -7.233663      2.931651
  H      -5.656552     -7.316472      4.109839
  H      -5.516058     -6.125448      1.297245
  H      -4.783920     -7.668054      1.805974
  H      -3.643803     -3.153692      0.663971
  H      -5.066759     -3.923143      1.344838
  H      -2.231618     -4.976645      1.706934
  H      -3.396363     -5.680887      0.553871
  C       1.451566      0.115804      3.000843
  C       0.231572     -0.797020      3.138630
  C      -0.270238     -1.460578      1.831556
  C      -0.616412     -0.386824      0.774187
  C       0.850444     -2.338328      1.226158
  C      -1.457241     -2.448995      2.075531
  C      -2.724368     -2.107935      2.931533
  C      -2.323627     -2.091271      4.420753
  C      -3.307064     -0.739276      2.494143
  C      -8.076071     -3.126949      0.119951
  C      -7.889917     -4.107707      1.278016
  C      -9.173648     -4.577536      1.995030
  C     -10.012938     -3.369163      2.461114
  C     -10.053325     -5.382422      1.017043
  C      -8.839289     -5.565558      3.152135
  C      -7.778469     -5.282889      4.263647
  C      -7.947441     -6.371167      5.351237
  C      -8.101073     -3.955905      4.947349
  C       1.505878     -2.638894      8.653885
  C       0.332994     -3.159956      7.820334
  C       0.342956     -4.672087      7.480152
  C       0.195210     -5.517508      8.751485
  C       1.700932     -5.026305      6.834543
  C      -0.699906     -5.033162      6.376673
  C      -2.258571     -5.230451      6.551015
  C      -2.703887     -4.035258      7.420562
  C      -2.587892     -6.564021      7.246343
  H       1.255336      0.967399      2.329683
  H       1.726205      0.527937      3.984536
  H       2.329113     -0.422681      2.611295
  H       0.462514     -1.592671      3.872896
  H      -0.592275     -0.214053      3.582919
  H      -1.102112     -0.849210     -0.100001
  H      -1.288504      0.391603      1.164513
  H       0.295933      0.110864      0.413270
  H       1.202468     -3.092297      1.951696
  H       1.711259     -1.731519      0.908133
  H       0.481924     -2.872332      0.335249
  H      -1.774231     -2.734776      1.058017
  H      -1.024804     -3.361415      2.528469
  H      -2.329586     -1.096135      4.888399
  H      -1.323476     -2.521424      4.560972
  H      -2.979047     -2.780942      4.960373
  H      -4.225689     -0.504221      3.050159
  H      -2.601820      0.088218      2.668547
  H      -3.557084     -0.754631      1.419581
  H      -7.100350     -2.899863     -0.336015
  H      -8.728192     -3.527618     -0.670625
  H      -8.509823     -2.171591      0.457106
  H      -7.213456     -3.662689      2.023110
  H      -7.362884     -5.009088      0.913654
  H     -10.488157     -2.877911      1.599684
  H     -10.814722     -3.692921      3.141414
  H      -9.417049     -2.608289      2.981385
  H     -10.960878     -5.747565      1.522196
  H      -9.510174     -6.257585      0.625128
  H     -10.377475     -4.765706      0.166462
  H      -8.592076     -6.531023      2.682816
  H      -9.787522     -5.755384      3.683362
  H      -7.142689     -6.269848      6.093785
  H      -7.922265     -7.389169      4.937909
  H      -8.911732     -6.242353      5.863991
  H      -9.145378     -3.981288      5.285283
  H      -7.451594     -3.816807      5.819006
  H      -8.002317     -3.107573      4.265299
  H       1.611486     -3.194059      9.595860
  H       2.463814     -2.698816      8.116744
  H       1.346210     -1.582574      8.914437
  H       0.294617     -2.597322      6.872968
  H      -0.599013     -2.919036      8.351035
  H       0.139095     -6.588786      8.508035
  H      -0.702151     -5.257165      9.329286
  H       1.064368     -5.371501      9.406870
  H       1.737529     -6.098646      6.592505
  H       2.538955     -4.803238      7.507093
  H       1.861340     -4.463461      5.899547
  H      -0.317180     -5.974586      5.961266
  H      -0.580614     -4.274497      5.588161
  H      -2.414400     -4.104565      8.473694
  H      -2.409371     -3.096276      6.940784
  H      -4.086188     -4.679172      7.047377
  H      -3.679741     -6.716475      7.260693
  H      -2.135286     -7.404659      6.693625
  H      -2.217548     -6.593497      8.282062
  N      -5.685871     -2.174784      4.493715
  H      -4.902403     -1.568948      4.739475
  H      -6.319340     -2.192201      5.295905
  H      -6.164317     -1.765955      3.688205
  N      -5.195930     -4.329812      6.088751
  N      -4.427062     -3.893923      7.531507
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.366152611204
  N      -3.780301     -3.156371      2.835084
  C      -3.991465     -3.755632      1.534941
  C      -3.316786     -5.117334      1.498965
  N      -3.908741     -5.903149      2.597057
  C      -5.087233     -6.657778      2.133658
  C      -6.075395     -6.716463      3.266649
  N      -6.388069     -5.350019      3.716728
  Mo     -4.730558     -4.409587      4.386204
  N      -2.912057     -5.235641      5.158401
  C      -2.082412     -5.931503      4.173755
  C      -2.935259     -6.772822      3.251306
  H      -1.388815     -6.634744      4.655619
  H      -1.451471     -5.237684      3.581128
  H      -3.480597     -7.507719      3.861955
  H      -2.323904     -7.319705      2.506519
  H      -6.976318     -7.244298      2.918259
  H      -5.668404     -7.329085      4.092327
  H      -5.534028     -6.124216      1.284102
  H      -4.801212     -7.668623      1.787034
  H      -3.643164     -3.127575      0.694350
  H      -5.074613     -3.898021      1.360178
  H      -2.247647     -4.982302      1.695114
  H      -3.426578     -5.659666      0.540497
  C       1.436344      0.109914      3.098299
  C       0.219655     -0.808227      3.223508
  C      -0.247705     -1.498715      1.917462
  C      -0.566121     -0.448468      0.829257
  C       0.887798     -2.387747      1.360335
  C      -1.441119     -2.480614      2.150742
  C      -2.728890     -2.119758      2.965792
  C      -2.370167     -2.071255      4.464984
  C      -3.301774     -0.761461      2.487057
  C      -8.070121     -3.110730      0.130236
  C      -7.894202     -4.098042      1.284241
  C      -9.182826     -4.572401      1.991473
  C     -10.019881     -3.367980      2.466774
  C     -10.060482     -5.364127      1.001205
  C      -8.857139     -5.572112      3.141280
  C      -7.798537     -5.301970      4.258263
  C      -7.970151     -6.399937      5.336422
  C      -8.117181     -3.980886      4.954064
  C       1.541590     -2.578836      8.512775
  C       0.358465     -3.122977      7.709426
  C       0.360090     -4.644402      7.417984
  C       0.223084     -5.448837      8.716880
  C       1.709573     -5.022753      6.767957
  C      -0.694363     -5.034679      6.336922
  C      -2.251631     -5.218052      6.528548
  C      -2.691708     -4.007463      7.380196
  C      -2.580447     -6.539744      7.246519
  H       1.249384      0.949035      2.410406
  H       1.687774      0.538713      4.080956
  H       2.324759     -0.428454      2.736157
  H       0.438548     -1.588299      3.977419
  H      -0.617693     -0.223779      3.637997
  H      -1.024200     -0.930691     -0.049151
  H      -1.251707      0.334872      1.182920
  H       0.354381      0.045218      0.485454
  H       1.218574     -3.127902      2.109000
  H       1.757443     -1.787607      1.055243
  H       0.542872     -2.937839      0.469801
  H      -1.733205     -2.790046      1.132566
  H      -1.022617     -3.382882      2.634691
  H      -2.411853     -1.069724      4.917294
  H      -1.365587     -2.475440      4.641628
  H      -3.027675     -2.768617      4.990609
  H      -4.225892     -0.512408      3.027285
  H      -2.597082      0.068434      2.650619
  H      -3.538326     -0.801416      1.410194
  H      -7.091126     -2.881279     -0.318602
  H      -8.716636     -3.506006     -0.667583
  H      -8.504838     -2.158505      0.470335
  H      -7.223398     -3.657350      2.036980
  H      -7.365112     -4.995389      0.917497
  H     -10.486049     -2.864671      1.607209
  H     -10.828449     -3.697308      3.137986
  H      -9.424656     -2.616307      3.000623
  H     -10.971131     -5.732738      1.499912
  H      -9.518600     -6.235410      0.601928
  H     -10.378869     -4.738227      0.155316
  H      -8.612609     -6.533422      2.663929
  H      -9.807805     -5.764311      3.668817
  H      -7.169366     -6.302359      6.083875
  H      -7.940356     -7.413717      4.913567
  H      -8.937651     -6.279489      5.846374
  H      -9.159219     -4.009033      5.298195
  H      -7.463817     -3.848991      5.824036
  H      -8.019229     -3.127731      4.276777
  H       1.655652     -3.103684      9.471019
  H       2.493708     -2.658511      7.966813
  H       1.388145     -1.514804      8.741271
  H       0.312540     -2.591638      6.744326
  H      -0.568156     -2.862462      8.241317
  H       0.165964     -6.526877      8.508019
  H      -0.669632     -5.172136      9.294522
  H       1.097849     -5.281176      9.358989
  H       1.740352     -6.102306      6.561842
  H       2.556655     -4.779232      7.421633
  H       1.859477     -4.492046      5.812078
  H      -0.319382     -5.989824      5.946643
  H      -0.575389     -4.300920      5.525328
  H      -2.391204     -4.053558      8.431582
  H      -2.401339     -3.078975      6.877758
  H      -4.071235     -4.689935      7.047694
  H      -3.672635     -6.685569      7.283017
  H      -2.144670     -7.389097      6.694241
  H      -2.190567     -6.559996      8.275308
  N      -5.700061     -2.196266      4.489495
  H      -4.909748     -1.601686      4.740543
  H      -6.340910     -2.201760      5.286090
  H      -6.166618     -1.782290      3.679306
  N      -5.208260     -4.350911      6.098037
  N      -4.398899     -3.887267      7.508260
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.370675239767
  N      -3.769364     -3.161491      2.860480
  C      -3.990641     -3.730696      1.548964
  C      -3.331584     -5.099333      1.486402
  N      -3.923829     -5.894838      2.576858
  C      -5.104110     -6.644978      2.111254
  C      -6.088736     -6.711499      3.247129
  N      -6.400124     -5.347804      3.708373
  Mo     -4.743840     -4.422657      4.384475
  N      -2.910394     -5.229304      5.135396
  C      -2.090924     -5.929875      4.145512
  C      -2.952298     -6.768285      3.228173
  H      -1.399094     -6.637299      4.623691
  H      -1.459617     -5.239865      3.549625
  H      -3.499771     -7.496919      3.844605
  H      -2.347683     -7.323024      2.483506
  H      -6.991040     -7.237596      2.900104
  H      -5.677437     -7.329291      4.066799
  H      -5.551579     -6.105653      1.265530
  H      -4.821128     -7.654563      1.758727
  H      -3.632913     -3.088975      0.722492
  H      -5.075597     -3.857255      1.370310
  H      -2.259376     -4.979698      1.676298
  H      -3.454892     -5.624793      0.520345
  C       1.429001      0.113027      3.186594
  C       0.210115     -0.804170      3.299151
  C      -0.217598     -1.527767      1.997076
  C      -0.499693     -0.506301      0.871315
  C       0.933314     -2.433527      1.500537
  C      -1.419829     -2.500733      2.220008
  C      -2.726357     -2.121277      2.995050
  C      -2.408259     -2.042870      4.501677
  C      -3.289090     -0.773240      2.478673
  C      -8.117830     -3.122268      0.123114
  C      -7.926536     -4.098217      1.284395
  C      -9.208298     -4.584714      1.994190
  C     -10.056045     -3.386944      2.470978
  C     -10.080920     -5.385527      1.006706
  C      -8.870261     -5.581753      3.142734
  C      -7.809386     -5.304954      4.254667
  C      -7.970026     -6.400471      5.334873
  C      -8.129020     -3.982138      4.946437
  C       1.570815     -2.549330      8.413496
  C       0.385090     -3.102883      7.622707
  C       0.375922     -4.631137      7.366791
  C       0.238178     -5.406030      8.682995
  C       1.718881     -5.033450      6.721660
  C      -0.684111     -5.036706      6.298790
  C      -2.239310     -5.203902      6.500247
  C      -2.674868     -3.977626      7.333511
  C      -2.570672     -6.514762      7.237376
  H       1.260023      0.937069      2.475215
  H       1.653267      0.563674      4.166326
  H       2.327717     -0.432275      2.860318
  H       0.408665     -1.565878      4.078530
  H      -0.640255     -0.211851      3.675418
  H      -0.924198     -1.013021     -0.010269
  H      -1.200318      0.283507      1.179332
  H       0.431140     -0.018170      0.547860
  H       1.235424     -3.156033      2.278549
  H       1.815212     -1.843503      1.210210
  H       0.616753     -3.004747      0.612551
  H      -1.688895     -2.832259      1.202524
  H      -1.016961     -3.393528      2.732804
  H      -2.484133     -1.036055      4.937834
  H      -1.400294     -2.420538      4.711203
  H      -3.067263     -2.748561      5.014657
  H      -4.218266     -0.511827      3.003927
  H      -2.584315      0.057858      2.633058
  H      -3.513030     -0.834751      1.400546
  H      -7.142201     -2.882883     -0.326667
  H      -8.758333     -3.533637     -0.671291
  H      -8.567158     -2.172369      0.454902
  H      -7.262536     -3.641356      2.033600
  H      -7.383634     -4.991634      0.925285
  H     -10.525823     -2.885393      1.612405
  H     -10.862236     -3.723808      3.139940
  H      -9.467617     -2.631411      3.007218
  H     -10.985791     -5.762964      1.507735
  H      -9.530951     -6.252219      0.605959
  H     -10.408914     -4.762736      0.162154
  H      -8.621381     -6.542678      2.665476
  H      -9.817325     -5.779061      3.673438
  H      -7.170164     -6.293392      6.082769
  H      -7.929935     -7.415243      4.914687
  H      -8.939143     -6.287030      5.843021
  H      -9.166064     -4.014295      5.303960
  H      -7.463893     -3.841372      5.805597
  H      -8.045834     -3.132949      4.263652
  H       1.681890     -3.054434      9.382442
  H       2.521160     -2.647339      7.870276
  H       1.425325     -1.478710      8.617398
  H       0.343441     -2.592876      6.646363
  H      -0.539479     -2.823932      8.146108
  H       0.179618     -6.488890      8.499731
  H      -0.653106     -5.114947      9.253354
  H       1.113004     -5.225130      9.320324
  H       1.741913     -6.118318      6.541699
  H       2.570329     -4.780282      7.364796
  H       1.866074     -4.525618      5.753088
  H      -0.316814     -6.002515      5.926839
  H      -0.562540     -4.319767      5.472729
  H      -2.366353     -4.000845      8.382702
  H      -2.383945     -3.061573      6.810566
  H      -4.050469     -4.697826      7.044203
  H      -3.662690     -6.651915      7.294236
  H      -2.152852     -7.372760      6.684942
  H      -2.162492     -6.528836      8.258792
  N      -5.703221     -2.209163      4.482677
  H      -4.906165     -1.628834      4.745785
  H      -6.355755     -2.203381      5.270358
  H      -6.152485     -1.786346      3.666622
  N      -5.211432     -4.365940      6.102975
  N      -4.363785     -3.873336      7.477593
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.374572144641
  N      -3.764380     -3.185582      2.875619
  C      -3.989380     -3.740496      1.558527
  C      -3.340664     -5.113363      1.486046
  N      -3.934727     -5.909485      2.574480
  C      -5.114792     -6.659668      2.109382
  C      -6.100276     -6.725325      3.245183
  N      -6.412057     -5.361168      3.708670
  Mo     -4.758379     -4.443148      4.385644
  N      -2.911471     -5.224473      5.124602
  C      -2.098754     -5.936792      4.138326
  C      -2.965672     -6.779966      3.231845
  H      -1.409685     -6.644336      4.620900
  H      -1.465545     -5.254784      3.535708
  H      -3.515901     -7.497296      3.859145
  H      -2.366131     -7.348085      2.493230
  H      -7.002862     -7.252078      2.899701
  H      -5.687406     -7.342783      4.064752
  H      -5.560674     -6.121650      1.261563
  H      -4.832671     -7.670662      1.759714
  H      -3.622317     -3.093596      0.740330
  H      -5.075087     -3.857912      1.374115
  H      -2.266611     -5.003510      1.671595
  H      -3.472509     -5.632087      0.517362
  C       1.398711      0.131073      3.246737
  C       0.190135     -0.799948      3.353576
  C      -0.210925     -1.545550      2.055935
  C      -0.483329     -0.543738      0.913485
  C       0.954321     -2.447797      1.593692
  C      -1.410537     -2.522783      2.271344
  C      -2.736352     -2.134015      3.006356
  C      -2.457586     -2.016379      4.518457
  C      -3.296762     -0.803115      2.444910
  C      -8.095507     -3.097912      0.140090
  C      -7.918521     -4.082605      1.296183
  C      -9.207478     -4.571684      1.993539
  C     -10.051185     -3.376799      2.479611
  C     -10.078169     -5.356284      0.991587
  C      -8.882313     -5.582182      3.134365
  C      -7.824257     -5.320680      4.253483
  C      -7.991498     -6.424243      5.325047
  C      -8.138493     -4.002317      4.955885
  C       1.601673     -2.533704      8.337521
  C       0.410640     -3.091230      7.558013
  C       0.392864     -4.622859      7.325092
  C       0.261269     -5.376811      8.654803
  C       1.729176     -5.043017      6.677636
  C      -0.676400     -5.036397      6.268500
  C      -2.230170     -5.184407      6.482047
  C      -2.660777     -3.942450      7.291914
  C      -2.565152     -6.481150      7.242898
  H       1.228029      0.945148      2.526991
  H       1.607335      0.593409      4.223887
  H       2.306740     -0.405262      2.935959
  H       0.388007     -1.547834      4.143414
  H      -0.671809     -0.215326      3.711232
  H      -0.881595     -1.068143      0.030254
  H      -1.201342      0.237350      1.196371
  H       0.446238     -0.045432      0.604646
  H       1.245186     -3.156987      2.386139
  H       1.837697     -1.855746      1.314285
  H       0.658823     -3.032750      0.707687
  H      -1.655572     -2.878504      1.255883
  H      -1.015873     -3.401818      2.812235
  H      -2.568831     -1.002682      4.931410
  H      -1.446846     -2.364073      4.760488
  H      -3.114572     -2.729167      5.025440
  H      -4.231743     -0.531477      2.954112
  H      -2.596068      0.034124      2.584792
  H      -3.508308     -0.893855      1.366070
  H      -7.115610     -2.857773     -0.301179
  H      -8.730260     -3.501087     -0.662862
  H      -8.543826     -2.150852      0.475695
  H      -7.260081     -3.633022      2.054424
  H      -7.375377     -4.972436      0.934023
  H     -10.508510     -2.860630      1.622899
  H     -10.866645     -3.718233      3.136811
  H      -9.463016     -2.633108      3.032217
  H     -10.987428     -5.736407      1.484492
  H      -9.530378     -6.219230      0.582859
  H     -10.398328     -4.722732      0.152303
  H      -8.637547     -6.539036      2.648295
  H      -9.833236     -5.779848      3.659991
  H      -7.196407     -6.322166      6.078577
  H      -7.948692     -7.435085      4.896833
  H      -8.963802     -6.316102      5.828814
  H      -9.173173     -4.036625      5.320888
  H      -7.468039     -3.867072      5.812286
  H      -8.057177     -3.149333      4.276663
  H       1.714759     -3.025691      9.313970
  H       2.548696     -2.645234      7.792270
  H       1.462614     -1.459459      8.526026
  H       0.368457     -2.595356      6.573573
  H      -0.510710     -2.798708      8.078988
  H       0.202598     -6.462053      8.489383
  H      -0.627456     -5.076206      9.224255
  H       1.138966     -5.186469      9.286030
  H       1.746292     -6.130674      6.516237
  H       2.586868     -4.783913      7.310758
  H       1.870897     -4.553148      5.698959
  H      -0.319600     -6.011597      5.909401
  H      -0.552107     -4.333819      5.430284
  H      -2.344548     -3.943605      8.338838
  H      -2.367591     -3.039691      6.748917
  H      -4.033592     -4.696117      7.046691
  H      -3.657037     -6.608293      7.320587
  H      -2.166243     -7.349725      6.693647
  H      -2.139207     -6.486457      8.256964
  N      -5.713086     -2.230824      4.458662
  H      -4.913030     -1.660859      4.734569
  H      -6.381182     -2.209810      5.233051
  H      -6.141355     -1.806358      3.631597
  N      -5.219867     -4.368618      6.111937
  N      -4.329187     -3.856476      7.451757
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.378254885109
  N      -3.762607     -3.200336      2.897199
  C      -3.992209     -3.729289      1.570369
  C      -3.355799     -5.105903      1.478549
  N      -3.952585     -5.910136      2.558633
  C      -5.135018     -6.653521      2.088242
  C      -6.120275     -6.728903      3.223963
  N      -6.427384     -5.368763      3.706594
  Mo     -4.773263     -4.463254      4.386933
  N      -2.910382     -5.223135      5.102152
  C      -2.108725     -5.944370      4.112834
  C      -2.986327     -6.784911      3.213455
  H      -1.423746     -6.656887      4.593986
  H      -1.472446     -5.269768      3.506369
  H      -3.538931     -7.493831      3.848408
  H      -2.395545     -7.363210      2.475351
  H      -7.025248     -7.249666      2.875174
  H      -5.707024     -7.357022      4.035118
  H      -5.578772     -6.107316      1.244482
  H      -4.857104     -7.663016      1.731007
  H      -3.613937     -3.072420      0.765290
  H      -5.078530     -3.834034      1.378493
  H      -2.279904     -5.008036      1.660675
  H      -3.496734     -5.610226      0.503652
  C       1.389408      0.121507      3.340370
  C       0.169059     -0.796817      3.431808
  C      -0.188395     -1.581197      2.142761
  C      -0.409035     -0.614992      0.956554
  C       0.988331     -2.506881      1.756286
  C      -1.401715     -2.544223      2.345868
  C      -2.748642     -2.140062      3.034716
  C      -2.514470     -1.995802      4.551098
  C      -3.299966     -0.820565      2.440456
  C      -8.096498     -3.085143      0.154605
  C      -7.924718     -4.069585      1.311791
  C      -9.217070     -4.565450      1.997741
  C     -10.065607     -3.375471      2.487460
  C     -10.081146     -5.342806      0.984454
  C      -8.897344     -5.585247      3.132340
  C      -7.840165     -5.336405      4.254350
  C      -8.005315     -6.452031      5.313401
  C      -8.150975     -4.025779      4.972179
  C       1.623481     -2.478873      8.208114
  C       0.430666     -3.056734      7.449071
  C       0.408951     -4.593767      7.260070
  C       0.284509     -5.308904      8.610946
  C       1.738563     -5.031238      6.613487
  C      -0.667158     -5.033561      6.223921
  C      -2.217138     -5.173734      6.452880
  C      -2.645415     -3.918386      7.245160
  C      -2.549221     -6.459949      7.234004
  H       1.251919      0.917242      2.590384
  H       1.566512      0.610822      4.311611
  H       2.304048     -0.432247      3.077471
  H       0.331629     -1.523250      4.254124
  H      -0.701361     -0.193789      3.739419
  H      -0.770808     -1.167651      0.074425
  H      -1.137207      0.177179      1.183678
  H       0.534744     -0.128304      0.670522
  H       1.239599     -3.193874      2.583090
  H       1.888121     -1.930192      1.494966
  H       0.725766     -3.117929      0.876772
  H      -1.621592     -2.923805      1.332916
  H      -1.027253     -3.412117      2.917843
  H      -2.661915     -0.979753      4.945894
  H      -1.503349     -2.314365      4.826437
  H      -3.168270     -2.717501      5.044601
  H      -4.244662     -0.545205      2.928209
  H      -2.604098      0.018529      2.583188
  H      -3.490225     -0.925558      1.359753
  H      -7.113852     -2.840081     -0.277586
  H      -8.721769     -3.491097     -0.654649
  H      -8.552990     -2.140719      0.486745
  H      -7.275307     -3.617168      2.076225
  H      -7.373498     -4.955783      0.953557
  H     -10.514578     -2.851054      1.631078
  H     -10.887471     -3.723146      3.133001
  H      -9.483275     -2.637508      3.053453
  H     -10.991649     -5.729022      1.469928
  H      -9.529417     -6.200786      0.570788
  H     -10.398873     -4.703079      0.148885
  H      -8.654591     -6.538480      2.639371
  H      -9.849328     -5.784765      3.654530
  H      -7.213299     -6.354281      6.069367
  H      -7.956922     -7.457680      4.874721
  H      -8.978790     -6.354228      5.815729
  H      -9.180123     -4.067462      5.350630
  H      -7.470801     -3.895830      5.820801
  H      -8.079903     -3.166449      4.298413
  H       1.737232     -2.942502      9.197136
  H       2.568776     -2.607752      7.664220
  H       1.487736     -1.399946      8.364407
  H       0.388648     -2.588511      6.452019
  H      -0.489310     -2.748128      7.962260
  H       0.229837     -6.398783      8.478630
  H      -0.603033     -4.995698      9.174158
  H       1.163090     -5.096135      9.231936
  H       1.755879     -6.122767      6.486944
  H       2.601751     -4.750891      7.227768
  H       1.867573     -4.570828      5.618000
  H      -0.312459     -6.015909      5.884507
  H      -0.548439     -4.349873      5.369041
  H      -2.320866     -3.898106      8.289359
  H      -2.350124     -3.028842      6.683690
  H      -4.013183     -4.709580      7.048377
  H      -3.639750     -6.581143      7.333486
  H      -2.166876     -7.336226      6.685364
  H      -2.103930     -6.458417      8.239392
  N      -5.726614     -2.255555      4.450998
  H      -4.925664     -1.697690      4.748255
  H      -6.412361     -2.226277      5.210092
  H      -6.131394     -1.822890      3.616396
  N      -5.222599     -4.384398      6.121299
  N      -4.291815     -3.848913      7.420972
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.381320664530
  N      -3.759961     -3.206828      2.890089
  C      -3.986175     -3.733091      1.561027
  C      -3.353813     -5.111593      1.472384
  N      -3.954941     -5.913295      2.551782
  C      -5.138512     -6.655187      2.079885
  C      -6.128306     -6.729232      3.212967
  N      -6.429540     -5.367891      3.706853
  Mo     -4.775915     -4.462249      4.380876
  N      -2.900777     -5.203255      5.085625
  C      -2.107252     -5.942719      4.102058
  C      -2.992132     -6.786037      3.213934
  H      -1.429307     -6.657537      4.590034
  H      -1.464636     -5.281063      3.489079
  H      -3.548547     -7.481215      3.860815
  H      -2.408160     -7.379749      2.482638
  H      -7.035812     -7.244309      2.861402
  H      -5.718381     -7.363258      4.021401
  H      -5.577601     -6.109352      1.233202
  H      -4.863263     -7.666627      1.725407
  H      -3.598644     -3.076879      0.759955
  H      -5.071810     -3.834736      1.360192
  H      -2.277400     -5.017693      1.654698
  H      -3.496650     -5.615303      0.497196
  C       1.371524      0.135870      3.382829
  C       0.151617     -0.785088      3.463159
  C      -0.184028     -1.581527      2.177136
  C      -0.384543     -0.626393      0.980687
  C       0.999765     -2.508816      1.820089
  C      -1.400430     -2.544396      2.367571
  C      -2.763643     -2.133947      3.019793
  C      -2.564658     -1.956714      4.537606
  C      -3.313658     -0.832029      2.386985
  C      -8.120872     -3.087774      0.160006
  C      -7.940035     -4.065761      1.321203
  C      -9.228155     -4.571330      2.007512
  C     -10.082719     -3.386838      2.501511
  C     -10.089078     -5.351956      0.994343
  C      -8.901359     -5.592297      3.138865
  C      -7.843213     -5.339899      4.258618
  C      -8.001558     -6.454637      5.318235
  C      -8.156411     -4.027116      4.974076
  C       1.658205     -2.512134      8.212162
  C       0.466334     -3.070915      7.438664
  C       0.425894     -4.607989      7.247620
  C       0.286128     -5.324009      8.596775
  C       1.752377     -5.064895      6.611468
  C      -0.650962     -5.030127      6.204071
  C      -2.200769     -5.146357      6.432504
  C      -2.621030     -3.876997      7.204534
  C      -2.541510     -6.420142      7.231133
  H       1.242773      0.926173      2.626890
  H       1.534053      0.631563      4.352230
  H       2.291048     -0.416614      3.136470
  H       0.303897     -1.502505      4.291916
  H      -0.724986     -0.182889      3.752574
  H      -0.727366     -1.187946      0.097396
  H      -1.119764      0.163867      1.186836
  H       0.563246     -0.137896      0.709542
  H       1.234124     -3.190408      2.655053
  H       1.905608     -1.934120      1.574187
  H       0.754607     -3.125125      0.940294
  H      -1.597566     -2.939518      1.356538
  H      -1.040490     -3.403756      2.959898
  H      -2.745518     -0.937163      4.908973
  H      -1.551951     -2.243672      4.840285
  H      -3.213549     -2.685517      5.028873
  H      -4.266421     -0.552744      2.856648
  H      -2.624405      0.013442      2.522229
  H      -3.487690     -0.959787      1.306322
  H      -7.140334     -2.835434     -0.272187
  H      -8.741121     -3.503969     -0.647224
  H      -8.587169     -2.145572      0.486941
  H      -7.295980     -3.603178      2.083510
  H      -7.379378     -4.948533      0.967894
  H     -10.530996     -2.859291      1.647254
  H     -10.905191     -3.741530      3.142031
  H      -9.505200     -2.649441      3.073629
  H     -10.995300     -5.746420      1.480679
  H      -9.532104     -6.205076      0.576416
  H     -10.413631     -4.711654      0.162292
  H      -8.655561     -6.544550      2.643640
  H      -9.851671     -5.796156      3.662531
  H      -7.213220     -6.346369      6.078522
  H      -7.939928     -7.461745      4.881161
  H      -8.979949     -6.365278      5.815305
  H      -9.180579     -4.074716      5.366927
  H      -7.464636     -3.886479      5.811328
  H      -8.101591     -3.170791      4.294752
  H       1.755955     -2.978458      9.202274
  H       2.605764     -2.655568      7.679385
  H       1.536544     -1.430519      8.365866
  H       0.440961     -2.599487      6.442014
  H      -0.453519     -2.748946      7.940567
  H       0.223287     -6.413446      8.463501
  H      -0.601888     -5.001494      9.151921
  H       1.161419     -5.121400      9.226085
  H       1.756222     -6.157193      6.485685
  H       2.614837     -4.798135      7.232503
  H       1.893883     -4.607025      5.617796
  H      -0.308953     -6.017382      5.865466
  H      -0.520266     -4.346637      5.350305
  H      -2.293588     -3.841913      8.246886
  H      -2.313922     -3.001895      6.628751
  H      -3.990899     -4.686518      7.048102
  H      -3.631200     -6.528826      7.344733
  H      -2.177117     -7.305902      6.686644
  H      -2.084340     -6.414988      8.230425
  N      -5.732718     -2.258131      4.413695
  H      -4.937082     -1.707160      4.737696
  H      -6.443233     -2.219101      5.150218
  H      -6.108140     -1.823169      3.565393
  N      -5.218015     -4.356643      6.124554
  N      -4.248034     -3.812144      7.390148
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.384703031626
  N      -3.759791     -3.218240      2.888185
  C      -3.987239     -3.738198      1.556681
  C      -3.358523     -5.118432      1.466709
  N      -3.960022     -5.919597      2.545820
  C      -5.143991     -6.660774      2.075232
  C      -6.134064     -6.734338      3.208222
  N      -6.432392     -5.371624      3.709046
  Mo     -4.777884     -4.468540      4.379481
  N      -2.891120     -5.193159      5.070876
  C      -2.105425     -5.946216      4.090630
  C      -2.998278     -6.790758      3.211618
  H      -1.433314     -6.663956      4.583075
  H      -1.457787     -5.295039      3.472650
  H      -3.556375     -7.474966      3.868911
  H      -2.421490     -7.396702      2.484515
  H      -7.042405     -7.246489      2.856672
  H      -5.724379     -7.371038      4.014187
  H      -5.581237     -6.115982      1.227207
  H      -4.870656     -7.673733      1.723111
  H      -3.592786     -3.081620      0.759712
  H      -5.072488     -3.835658      1.350030
  H      -2.281480     -5.028078      1.646099
  H      -3.505697     -5.619807      0.490903
  C       1.347410      0.154405      3.417670
  C       0.127353     -0.767338      3.491370
  C      -0.181297     -1.590203      2.215257
  C      -0.357666     -0.659438      0.996868
  C       1.009977     -2.523319      1.900888
  C      -1.400892     -2.550538      2.399137
  C      -2.779776     -2.133088      3.014140
  C      -2.616987     -1.925758      4.532399
  C      -3.323868     -0.845538      2.348164
  C      -8.115451     -3.072683      0.176084
  C      -7.939365     -4.050797      1.337904
  C      -9.229893     -4.562879      2.015209
  C     -10.088045     -3.383144      2.513692
  C     -10.085557     -5.337537      0.992965
  C      -8.906938     -5.591479      3.141164
  C      -7.848321     -5.348939      4.262560
  C      -8.004744     -6.470954      5.314065
  C      -8.160579     -4.040905      4.987658
  C       1.679055     -2.518497      8.183427
  C       0.488289     -3.075248      7.408511
  C       0.439583     -4.612598      7.228077
  C       0.295437     -5.318012      8.582652
  C       1.763173     -5.080995      6.596974
  C      -0.638321     -5.032763      6.185015
  C      -2.186435     -5.133347      6.415448
  C      -2.601411     -3.851549      7.169613
  C      -2.533744     -6.398395      7.226381
  H       1.232434      0.930909      2.645239
  H       1.490208      0.667999      4.381156
  H       2.272289     -0.400982      3.199335
  H       0.264227     -1.467585      4.336904
  H      -0.755722     -0.160900      3.751246
  H      -0.678816     -1.239808      0.117580
  H      -1.099864      0.132176      1.171226
  H       0.594327     -0.172323      0.737609
  H       1.224354     -3.191448      2.751773
  H       1.921975     -1.952987      1.667464
  H       0.785494     -3.154020      1.025732
  H      -1.577501     -2.965684      1.392205
  H      -1.054850     -3.398412      3.014984
  H      -2.832149     -0.904601      4.880824
  H      -1.603852     -2.178917      4.861981
  H      -3.260719     -2.663038      5.020437
  H      -4.284867     -0.562790      2.799649
  H      -2.639095      0.004063      2.480660
  H      -3.480106     -0.990083      1.267360
  H      -7.132617     -2.815969     -0.248678
  H      -8.727526     -3.491037     -0.636173
  H      -8.588158     -2.133097      0.500222
  H      -7.302750     -3.586032      2.104744
  H      -7.372299     -4.930116      0.987804
  H     -10.527599     -2.846687      1.660495
  H     -10.917206     -3.744118      3.142474
  H      -9.515779     -2.652080      3.099271
  H     -10.991920     -5.739231      1.473607
  H      -9.524748     -6.185109      0.569147
  H     -10.409723     -4.691447      0.165462
  H      -8.664380     -6.540973      2.640286
  H      -9.857914     -5.795683      3.663154
  H      -7.219886     -6.363526      6.077447
  H      -7.936639     -7.474739      4.871275
  H      -8.984935     -6.389569      5.807998
  H      -9.178966     -4.096461      5.394892
  H      -7.458078     -3.898178      5.815496
  H      -8.120245     -3.182245      4.309913
  H       1.768659     -2.976177      9.178473
  H       2.627567     -2.674079      7.656951
  H       1.564388     -1.435245      8.325119
  H       0.470764     -2.610363      6.408293
  H      -0.431470     -2.743450      7.902886
  H       0.231818     -6.407921      8.458325
  H      -0.592995     -4.988820      9.132453
  H       1.168923     -5.112653      9.213165
  H       1.762463     -6.173928      6.480930
  H       2.626325     -4.814248      7.216355
  H       1.906211     -4.632045      5.599590
  H      -0.302876     -6.023225      5.850432
  H      -0.502717     -4.352757      5.328809
  H      -2.273733     -3.802703      8.210686
  H      -2.278529     -2.991276      6.581728
  H      -3.973713     -4.679307      7.054373
  H      -3.622129     -6.497813      7.351325
  H      -2.184023     -7.290828      6.684143
  H      -2.066945     -6.392617      8.220061
  N      -5.745821     -2.272414      4.386525
  H      -4.959271     -1.725378      4.737818
  H      -6.479931     -2.226811      5.099337
  H      -6.092220     -1.835701      3.526961
  N      -5.212259     -4.341206      6.130431
  N      -4.209307     -3.786015      7.361596
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.388714475251
  N      -3.758410     -3.232278      2.882118
  C      -3.980453     -3.748844      1.547807
  C      -3.360019     -5.132348      1.461891
  N      -3.967321     -5.929611      2.540286
  C      -5.153803     -6.666281      2.069394
  C      -6.146674     -6.737093      3.200689
  N      -6.437628     -5.372769      3.711150
  Mo     -4.780051     -4.472701      4.377180
  N      -2.883853     -5.184835      5.054739
  C      -2.106833     -5.954073      4.079018
  C      -3.009073     -6.800350      3.210869
  H      -1.441274     -6.674588      4.577005
  H      -1.453386     -5.315399      3.454521
  H      -3.569804     -7.471682      3.879350
  H      -2.440802     -7.420274      2.488664
  H      -7.057678     -7.241904      2.846606
  H      -5.741249     -7.379761      4.003946
  H      -5.586100     -6.120940      1.219241
  H      -4.885063     -7.681394      1.719849
  H      -3.572432     -3.095040      0.755763
  H      -5.064326     -3.839230      1.329296
  H      -2.282684     -5.048405      1.641754
  H      -3.509444     -5.632800      0.485896
  C       1.325650      0.154624      3.489588
  C       0.099647     -0.760676      3.540676
  C      -0.171383     -1.607065      2.272029
  C      -0.305705     -0.700594      1.030490
  C       1.025802     -2.550454      2.014680
  C      -1.399742     -2.558846      2.436354
  C      -2.795164     -2.134510      3.008759
  C      -2.669650     -1.901242      4.525571
  C      -3.330415     -0.859762      2.313381
  C      -8.120892     -3.055720      0.193430
  C      -7.946097     -4.032559      1.356414
  C      -9.236946     -4.555809      2.024664
  C     -10.103083     -3.383578      2.527392
  C     -10.084618     -5.328092      0.994088
  C      -8.914009     -5.590773      3.145057
  C      -7.855182     -5.353989      4.266946
  C      -8.008612     -6.481028      5.312537
  C      -8.168483     -4.049456      4.998426
  C       1.694383     -2.504621      8.128587
  C       0.504211     -3.067315      7.358826
  C       0.455660     -4.604639      7.188967
  C       0.317259     -5.299210      8.550176
  C       1.775638     -5.076444      6.554348
  C      -0.626577     -5.028926      6.152327
  C      -2.171309     -5.121273      6.392763
  C      -2.580146     -3.830547      7.133070
  C      -2.520468     -6.378528      7.215628
  H       1.239064      0.917779      2.699754
  H       1.439115      0.684675      4.447814
  H       2.254988     -0.408376      3.311652
  H       0.206119     -1.444986      4.404477
  H      -0.788898     -0.145390      3.759485
  H      -0.597882     -1.298125      0.152801
  H      -1.052706      0.094896      1.163736
  H       0.655000     -0.219021      0.793844
  H       1.206844     -3.206468      2.882899
  H       1.948694     -1.988541      1.805219
  H       0.829226     -3.193306      1.142035
  H      -1.553339     -2.988090      1.431757
  H      -1.073877     -3.398541      3.073351
  H      -2.916699     -0.880378      4.852702
  H      -1.657445     -2.121514      4.879878
  H      -3.308778     -2.646300      5.008514
  H      -4.300261     -0.575080      2.744654
  H      -2.649940     -0.007483      2.448067
  H      -3.466398     -1.016302      1.232238
  H      -7.136656     -2.791342     -0.223547
  H      -8.722682     -3.479370     -0.623196
  H      -8.603619     -2.119889      0.513322
  H      -7.318980     -3.562448      2.127119
  H      -7.369171     -4.906937      1.010913
  H     -10.535101     -2.839041      1.675830
  H     -10.938048     -3.753968      3.143029
  H      -9.539333     -2.657119      3.127075
  H     -10.988837     -5.741407      1.469187
  H      -9.516486     -6.167606      0.563690
  H     -10.412081     -4.677089      0.172116
  H      -8.672007     -6.537761      2.638840
  H      -9.865091     -5.797547      3.665934
  H      -7.229467     -6.369301      6.081770
  H      -7.928660     -7.482916      4.866786
  H      -8.993306     -6.409605      5.799905
  H      -9.179792     -4.114565      5.422161
  H      -7.453715     -3.899611      5.814651
  H      -8.147880     -3.190573      4.320079
  H       1.783309     -2.951831      9.128712
  H       2.642278     -2.666750      7.603592
  H       1.580681     -1.421018      8.258386
  H       0.485679     -2.609451      6.354782
  H      -0.414887     -2.731909      7.851484
  H       0.258218     -6.389687      8.435470
  H      -0.571081     -4.968258      9.099049
  H       1.190810     -5.085736      9.177522
  H       1.776359     -6.169711      6.448050
  H       2.642153     -4.804044      7.166296
  H       1.910154     -4.635367      5.551712
  H      -0.293651     -6.019896      5.818153
  H      -0.495288     -4.350413      5.293657
  H      -2.249977     -3.774229      8.173278
  H      -2.238523     -2.983385      6.537928
  H      -3.958960     -4.672667      7.062172
  H      -3.607815     -6.469547      7.357545
  H      -2.187493     -7.276477      6.671744
  H      -2.038438     -6.373935      8.202255
  N      -5.763943     -2.286427      4.353483
  H      -4.989966     -1.738986      4.730204
  H      -6.521351     -2.233720      5.040626
  H      -6.080621     -1.852120      3.482164
  N      -5.207310     -4.313570      6.135349
  N      -4.165919     -3.764779      7.335464
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.392881038530
  N      -3.756975     -3.237506      2.873105
  C      -3.979233     -3.750116      1.537246
  C      -3.364328     -5.136904      1.451736
  N      -3.973097     -5.931392      2.531173
  C      -5.161561     -6.664684      2.062603
  C      -6.152200     -6.733210      3.195157
  N      -6.438335     -5.367221      3.710953
  Mo     -4.776865     -4.470137      4.372316
  N      -2.872577     -5.174131      5.037845
  C      -2.106450     -5.959878      4.065630
  C      -3.018416     -6.803509      3.205527
  H      -1.448913     -6.685116      4.567856
  H      -1.446103     -5.334175      3.436011
  H      -3.582503     -7.463258      3.882902
  H      -2.458644     -7.435694      2.487176
  H      -7.065038     -7.234270      2.842307
  H      -5.746874     -7.378118      3.995861
  H      -5.592366     -6.119612      1.211917
  H      -4.896750     -7.681652      1.714883
  H      -3.561864     -3.098192      0.748827
  H      -5.062374     -3.834560      1.311833
  H      -2.286226     -5.058042      1.628363
  H      -3.518720     -5.635999      0.475820
  C       1.302590      0.173413      3.524227
  C       0.078019     -0.744489      3.566923
  C      -0.166542     -1.614026      2.309248
  C      -0.274662     -0.729527      1.050688
  C       1.035114     -2.562208      2.094493
  C      -1.399308     -2.562493      2.462401
  C      -2.807141     -2.129631      2.997064
  C      -2.714693     -1.869162      4.511820
  C      -3.331077     -0.868235      2.269173
  C      -8.135545     -3.052195      0.201818
  C      -7.957011     -4.021343      1.370672
  C      -9.245526     -4.554036      2.034890
  C     -10.120709     -3.388113      2.537755
  C     -10.085982     -5.330254      1.001431
  C      -8.917953     -5.589557      3.153722
  C      -7.855864     -5.354000      4.272162
  C      -8.001035     -6.485633      5.312996
  C      -8.171584     -4.052775      5.010055
  C       1.718648     -2.519034      8.120403
  C       0.529633     -3.073329      7.342773
  C       0.470151     -4.610911      7.174638
  C       0.321343     -5.302037      8.536672
  C       1.789004     -5.095120      6.548451
  C      -0.611290     -5.027471      6.132989
  C      -2.154515     -5.109652      6.373931
  C      -2.561572     -3.810899      7.100589
  C      -2.505613     -6.361186      7.204795
  H       1.229511      0.922789      2.720776
  H       1.396111      0.719606      4.475308
  H       2.236384     -0.389454      3.374094
  H       0.169697     -1.411835      4.443300
  H      -0.816014     -0.128363      3.757255
  H      -0.543982     -1.343367      0.177229
  H      -1.027740      0.064649      1.152637
  H       0.689435     -0.247463      0.828629
  H       1.193696     -3.205898      2.975849
  H       1.964254     -2.004599      1.900371
  H       0.858796     -3.217119      1.226751
  H      -1.532773     -3.007858      1.461889
  H      -1.091443     -3.393096      3.120009
  H      -2.992478     -0.849245      4.816824
  H      -1.703688     -2.055861      4.886693
  H      -3.348924     -2.622086      4.993301
  H      -4.308249     -0.576556      2.681454
  H      -2.651724     -0.014104      2.400721
  H      -3.449332     -1.040712      1.188389
  H      -7.151570     -2.780633     -0.210627
  H      -8.728073     -3.486517     -0.615635
  H      -8.629594     -2.119169      0.513426
  H      -7.338365     -3.541070      2.141454
  H      -7.369450     -4.891866      1.033206
  H     -10.548352     -2.840228      1.686321
  H     -10.959117     -3.766111      3.143543
  H      -9.565575     -2.662663      3.146681
  H     -10.985912     -5.754560      1.474558
  H      -9.509673     -6.162639      0.567241
  H     -10.420239     -4.678732      0.182757
  H      -8.677130     -6.535965      2.645635
  H      -9.867277     -5.797118      3.676801
  H      -7.225467     -6.367991      6.084999
  H      -7.909168     -7.485994      4.865220
  H      -8.988395     -6.425126      5.796785
  H      -9.173822     -4.130195      5.454027
  H      -7.442660     -3.892910      5.811397
  H      -8.176345     -3.193498      4.330940
  H       1.795571     -2.961960      9.123802
  H       2.668508     -2.693838      7.604325
  H       1.614617     -1.433270      8.242982
  H       0.521389     -2.616390      6.337725
  H      -0.389405     -2.728726      7.827916
  H       0.257974     -6.392711      8.424387
  H      -0.568043     -4.963932      9.078908
  H       1.192216     -5.092350      9.169535
  H       1.782090     -6.189066      6.445598
  H       2.654532     -4.829019      7.164471
  H       1.931518     -4.658417      5.545907
  H      -0.282787     -6.018742      5.796755
  H      -0.475895     -4.346501      5.276315
  H      -2.234991     -3.747911      8.141463
  H      -2.197479     -2.977741      6.500212
  H      -3.947153     -4.664250      7.069914
  H      -3.590870     -6.446959      7.356676
  H      -2.183729     -7.262284      6.661333
  H      -2.015033     -6.358365      8.186392
  N      -5.779501     -2.295933      4.320733
  H      -5.018846     -1.746069      4.719830
  H      -6.557740     -2.237748      4.983608
  H      -6.069279     -1.864838      3.438903
  N      -5.196397     -4.287403      6.134605
  N      -4.129342     -3.736935      7.305490
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.397161981605
  N      -3.754343     -3.252456      2.866729
  C      -3.969462     -3.764777      1.529228
  C      -3.362300     -5.154800      1.449934
  N      -3.978153     -5.943698      2.529079
  C      -5.169315     -6.671298      2.060251
  C      -6.161391     -6.736251      3.191654
  N      -6.441462     -5.369096      3.713952
  Mo     -4.776219     -4.473959      4.370958
  N      -2.866279     -5.170667      5.026550
  C      -2.108871     -5.973517      4.060878
  C      -3.029210     -6.816814      3.209536
  H      -1.459421     -6.701747      4.569830
  H      -1.441054     -5.361439      3.425925
  H      -3.597582     -7.464296      3.895334
  H      -2.476923     -7.461794      2.496697
  H      -7.076403     -7.231246      2.836973
  H      -5.759664     -7.385464      3.990617
  H      -5.595729     -6.125242      1.207915
  H      -4.909305     -7.690238      1.714570
  H      -3.538291     -3.117242      0.745073
  H      -5.050790     -3.842696      1.291772
  H      -2.284069     -5.082018      1.628466
  H      -3.517479     -5.654373      0.474321
  C       1.274106      0.196614      3.555050
  C       0.051536     -0.723820      3.591316
  C      -0.163400     -1.623313      2.349157
  C      -0.244034     -0.768992      1.068044
  C       1.043378     -2.574963      2.185143
  C      -1.398956     -2.568947      2.494420
  C      -2.819620     -2.132710      2.991938
  C      -2.760929     -1.848442      4.503963
  C      -3.334872     -0.884533      2.236759
  C      -8.126204     -3.028480      0.223665
  C      -7.954805     -3.999001      1.392417
  C      -9.246307     -4.540986      2.043687
  C     -10.128251     -3.382201      2.549955
  C     -10.077554     -5.311266      0.998422
  C      -8.923221     -5.584338      3.157055
  C      -7.860577     -5.358804      4.276868
  C      -8.005674     -6.497037      5.310366
  C      -8.176189     -4.063755      5.024867
  C       1.730473     -2.516228      8.092492
  C       0.543002     -3.071948      7.314309
  C       0.483686     -4.609199      7.147985
  C       0.338594     -5.296563      8.512636
  C       1.800852     -5.093104      6.519167
  C      -0.600696     -5.026010      6.108613
  C      -2.141830     -5.103587      6.356590
  C      -2.545694     -3.799219      7.072303
  C      -2.495263     -6.349987      7.194646
  H       1.217089      0.927707      2.733547
  H       1.344982      0.764180      4.496012
  H       2.212313     -0.366738      3.438571
  H       0.126045     -1.370564      4.484893
  H      -0.847834     -0.105916      3.747591
  H      -0.487419     -1.404812      0.202483
  H      -1.004211      0.022491      1.132502
  H       0.722171     -0.285752      0.859289
  H       1.178858     -3.199765      3.083900
  H       1.977076     -2.021103      2.003949
  H       0.889903     -3.248192      1.326744
  H      -1.513282     -3.032427      1.499322
  H      -1.105879     -3.387523      3.173249
  H      -3.067871     -0.830732      4.787928
  H      -1.753020     -2.003917      4.898969
  H      -3.390009     -2.608409      4.982172
  H      -4.320240     -0.591009      2.628408
  H      -2.659896     -0.027457      2.370116
  H      -3.433153     -1.068798      1.156159
  H      -7.139109     -2.750162     -0.177654
  H      -8.706768     -3.464969     -0.601217
  H      -8.629148     -2.099408      0.531689
  H      -7.346571     -3.516824      2.169973
  H      -7.358906     -4.864710      1.059011
  H     -10.545284     -2.824239      1.699828
  H     -10.974344     -3.768589      3.140098
  H      -9.581899     -2.663865      3.174950
  H     -10.976835     -5.746715      1.463240
  H      -9.494299     -6.134976      0.557615
  H     -10.412336     -4.653225      0.185295
  H      -8.685929     -6.528059      2.643235
  H      -9.873404     -5.791871      3.678534
  H      -7.235019     -6.380532      6.086820
  H      -7.907322     -7.493975      4.858668
  H      -8.995131     -6.443638      5.789129
  H      -9.169728     -4.152421      5.485576
  H      -7.435770     -3.898647      5.814769
  H      -8.202236     -3.202972      4.348426
  H       1.803761     -2.953593      9.098667
  H       2.681150     -2.695769      7.579885
  H       1.628028     -1.430102      8.208537
  H       0.535804     -2.616338      6.308496
  H      -0.376242     -2.726347      7.797984
  H       0.279259     -6.387437      8.404151
  H      -0.551257     -4.958990      9.054586
  H       1.209051     -5.082278      9.144425
  H       1.795623     -6.187005      6.419279
  H       2.667986     -4.824905      7.131881
  H       1.938010     -4.658175      5.514842
  H      -0.273425     -6.016392      5.769103
  H      -0.468384     -4.342969      5.252514
  H      -2.219104     -3.733344      8.113421
  H      -2.161059     -2.977157      6.469138
  H      -3.940109     -4.661877      7.081587
  H      -3.579549     -6.429075      7.358632
  H      -2.186697     -7.254922      6.649538
  H      -1.994462     -6.350180      8.170658
  N      -5.798732     -2.311696      4.287052
  H      -5.053121     -1.757446      4.707526
  H      -6.597701     -2.248520      4.923775
  H      -6.060456     -1.885580      3.394126
  N      -5.190258     -4.258379      6.136075
  N      -4.093793     -3.723234      7.284082
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.401616613970
  N      -3.750495     -3.260230      2.857762
  C      -3.961264     -3.773262      1.519775
  C      -3.360403     -5.166437      1.445950
  N      -3.981463     -5.949763      2.525931
  C      -5.175451     -6.671870      2.058154
  C      -6.166798     -6.733032      3.189757
  N      -6.440768     -5.364632      3.716855
  Mo     -4.771191     -4.470612      4.368200
  N      -2.857321     -5.165023      5.015826
  C      -2.109303     -5.984196      4.056279
  C      -3.037994     -6.824614      3.211829
  H      -1.468422     -6.716300      4.571189
  H      -1.433601     -5.385387      3.417167
  H      -3.610791     -7.461036      3.904442
  H      -2.492851     -7.480817      2.503664
  H      -7.084141     -7.222844      2.834790
  H      -5.767470     -7.385443      3.986918
  H      -5.598926     -6.124787      1.205195
  H      -4.920505     -7.692671      1.713684
  H      -3.518626     -3.130185      0.738658
  H      -5.041105     -3.845595      1.273103
  H      -2.281933     -5.098635      1.625028
  H      -3.517286     -5.666907      0.471027
  C       1.247836      0.222885      3.581524
  C       0.029692     -0.703798      3.611367
  C      -0.162107     -1.621682      2.379631
  C      -0.225810     -0.785849      1.086727
  C       1.049996     -2.570780      2.249984
  C      -1.397547     -2.568660      2.516708
  C      -2.828605     -2.130165      2.981642
  C      -2.800362     -1.821387      4.490158
  C      -3.335269     -0.895753      2.199419
  C      -8.134201     -3.024570      0.228972
  C      -7.961267     -3.988496      1.402962
  C      -9.250985     -4.536067      2.051364
  C     -10.139148     -3.381393      2.556477
  C     -10.076654     -5.309153      1.004289
  C      -8.925726     -5.579491      3.164566
  C      -7.860524     -5.356449      4.282668
  C      -8.002233     -6.499063      5.311512
  C      -8.177856     -4.065128      5.037933
  C       1.753789     -2.532341      8.079282
  C       0.567301     -3.082723      7.295985
  C       0.497210     -4.620183      7.135071
  C       0.342892     -5.300564      8.502169
  C       1.813276     -5.115894      6.513604
  C      -0.587726     -5.031751      6.093124
  C      -2.128278     -5.098036      6.342431
  C      -2.528403     -3.786105      7.045748
  C      -2.487543     -6.338679      7.186848
  H       1.199454      0.942855      2.750632
  H       1.301797      0.802553      4.515609
  H       2.190500     -0.336264      3.486759
  H       0.095115     -1.337275      4.513504
  H      -0.875231     -0.089548      3.745662
  H      -0.447845     -1.435463      0.226010
  H      -0.994019     -0.001467      1.126714
  H       0.739586     -0.296280      0.889593
  H       1.170422     -3.183302      3.158598
  H       1.985467     -2.016413      2.080046
  H       0.914596     -3.255433      1.397927
  H      -1.493773     -3.047040      1.526841
  H      -1.117442     -3.376800      3.212525
  H      -3.136302     -0.806693      4.751464
  H      -1.795701     -1.944607      4.903283
  H      -3.424388     -2.587624      4.967912
  H      -4.328198     -0.599573      2.570714
  H      -2.663997     -0.035965      2.333190
  H      -3.414395     -1.092526      1.119751
  H      -7.147427     -2.741500     -0.168630
  H      -8.707011     -3.469276     -0.596202
  H      -8.645254     -2.097510      0.529289
  H      -7.359421     -3.499087      2.179944
  H      -7.358279     -4.851571      1.076691
  H     -10.551249     -2.820057      1.706368
  H     -10.988579     -3.772800      3.137637
  H      -9.599917     -2.664705      3.189124
  H     -10.971676     -5.753885      1.467742
  H      -9.486871     -6.126541      0.560077
  H     -10.417642     -4.650674      0.194207
  H      -8.690923     -6.523589      2.649770
  H      -9.875211     -5.785563      3.687787
  H      -7.237026     -6.377847      6.093457
  H      -7.892314     -7.494641      4.857988
  H      -8.995953     -6.455158      5.784094
  H      -9.162207     -4.166013      5.517004
  H      -7.425350     -3.890583      5.814708
  H      -8.228212     -3.204035      4.362720
  H       1.814892     -2.962125      9.089418
  H       2.706614     -2.725117      7.575776
  H       1.660778     -1.444454      8.185442
  H       0.570009     -2.631065      6.288395
  H      -0.352011     -2.727907      7.772476
  H       0.278800     -6.391784      8.398923
  H      -0.547335     -4.955042      9.038443
  H       1.211650     -5.087872      9.136935
  H       1.800536     -6.210280      6.417157
  H       2.679697     -4.852948      7.129522
  H       1.958032     -4.685075      5.509261
  H      -0.265873     -6.023493      5.752841
  H      -0.450926     -4.348195      5.237834
  H      -2.204417     -3.716511      8.087860
  H      -2.120550     -2.977381      6.439429
  H      -3.933833     -4.653387      7.094284
  H      -3.570961     -6.409366      7.359407
  H      -2.191950     -7.247863      6.641782
  H      -1.979608     -6.342502      8.158694
  N      -5.815514     -2.321902      4.252672
  H      -5.086898     -1.762185      4.694734
  H      -6.635169     -2.255896      4.862065
  H      -6.048953     -1.900630      3.349678
  N      -5.178156     -4.224762      6.134285
  N      -4.059879     -3.700995      7.260653
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.406157866955
  N      -3.748775     -3.267795      2.849340
  C      -3.954402     -3.781242      1.510519
  C      -3.359216     -5.177006      1.441939
  N      -3.985796     -5.955274      2.522159
  C      -5.182457     -6.671588      2.054462
  C      -6.173033     -6.731317      3.186160
  N      -6.441927     -5.362944      3.719981
  Mo     -4.768433     -4.467455      4.365083
  N      -2.850975     -5.159436      5.004657
  C      -2.111629     -5.993655      4.051070
  C      -3.047677     -6.831763      3.212986
  H      -1.478372     -6.728858      4.571465
  H      -1.428771     -5.407070      3.408064
  H      -3.624463     -7.458507      3.911242
  H      -2.508713     -7.497671      2.509075
  H      -7.092275     -7.216272      2.830130
  H      -5.775670     -7.387817      3.980555
  H      -5.603470     -6.122041      1.202023
  H      -4.932013     -7.693385      1.709118
  H      -3.500680     -3.142292      0.732709
  H      -5.032687     -3.848223      1.254756
  H      -2.280731     -5.113381      1.622755
  H      -3.516548     -5.678236      0.467428
  C       1.223980      0.245093      3.607038
  C       0.007439     -0.684041      3.630986
  C      -0.161263     -1.623164      2.412021
  C      -0.204566     -0.809391      1.104665
  C       1.054484     -2.571667      2.321108
  C      -1.397843     -2.569382      2.542470
  C      -2.839054     -2.127849      2.973598
  C      -2.842457     -1.795159      4.477813
  C      -3.335413     -0.906553      2.165167
  C      -8.128626     -3.019102      0.241064
  C      -7.960804     -3.979971      1.418360
  C      -9.252139     -4.529959      2.060527
  C     -10.143060     -3.377895      2.565069
  C     -10.072889     -5.301061      1.008657
  C      -8.929735     -5.575566      3.172999
  C      -7.861840     -5.358686      4.289463
  C      -8.000325     -6.507585      5.311898
  C      -8.180261     -4.073379      5.054924
  C       1.775440     -2.542919      8.061400
  C       0.590134     -3.088229      7.272612
  C       0.509224     -4.626222      7.117730
  C       0.347402     -5.298819      8.487707
  C       1.823504     -5.133188      6.501854
  C      -0.577340     -5.034038      6.074920
  C      -2.117139     -5.091811      6.326767
  C      -2.514547     -3.774086      7.019195
  C      -2.481160     -6.327259      7.176928
  H       1.188478      0.952020      2.764419
  H       1.260763      0.839441      4.532681
  H       2.169348     -0.313183      3.537383
  H       0.059686     -1.302657      4.544121
  H      -0.901050     -0.069909      3.739818
  H      -0.406246     -1.474572      0.250876
  H      -0.978537     -0.029816      1.117433
  H       0.761256     -0.316492      0.917998
  H       1.158252     -3.168716      3.241978
  H       1.992271     -2.018410      2.160572
  H       0.937128     -3.271016      1.478243
  H      -1.476312     -3.064513      1.559084
  H      -1.131270     -3.365683      3.256655
  H      -3.207756     -0.784671      4.715399
  H      -1.842623     -1.885895      4.909778
  H      -3.461025     -2.567389      4.954783
  H      -4.336375     -0.608567      2.513981
  H      -2.668521     -0.043967      2.301953
  H      -3.392836     -1.114604      1.086337
  H      -7.139892     -2.732620     -0.149381
  H      -8.692555     -3.468114     -0.587885
  H      -8.646038     -2.093888      0.535176
  H      -7.365185     -3.487575      2.197706
  H      -7.353278     -4.841263      1.097842
  H     -10.546919     -2.810349      1.715100
  H     -10.997953     -3.772461      3.135692
  H      -9.609386     -2.666107      3.207217
  H     -10.965950     -5.752898      1.468565
  H      -9.478666     -6.112836      0.560840
  H     -10.416262     -4.639967      0.201664
  H      -8.700091     -6.519722      2.656732
  H      -9.879034     -5.777896      3.697388
  H      -7.238119     -6.387118      6.095630
  H      -7.885135     -7.500167      4.855210
  H      -8.994396     -6.470499      5.782078
  H      -9.153466     -4.188157      5.553305
  H      -7.415477     -3.890616      5.817427
  H      -8.257030     -3.210837      4.383483
  H       1.824137     -2.965276      9.075204
  H       2.730474     -2.748603      7.567561
  H       1.691881     -1.453107      8.157928
  H       0.603317     -2.640836      6.263337
  H      -0.329398     -2.724299      7.741503
  H       0.278805     -6.390560      8.390343
  H      -0.542828     -4.945522      9.018984
  H       1.215219     -5.086783      9.124292
  H       1.803699     -6.228112      6.408738
  H       2.690157     -4.874626      7.119513
  H       1.973567     -4.705897      5.497110
  H      -0.259767     -6.026773      5.733765
  H      -0.438109     -4.350208      5.220005
  H      -2.191208     -3.701992      8.062086
  H      -2.086566     -2.977148      6.410529
  H      -3.930949     -4.646213      7.107186
  H      -3.563599     -6.390955      7.356797
  H      -2.196863     -7.239951      6.632227
  H      -1.967323     -6.334309      8.145117
  N      -5.836725     -2.333379      4.218722
  H      -5.126835     -1.767116      4.682039
  H      -6.676279     -2.266800      4.799867
  H      -6.041647     -1.916758      3.306735
  N      -5.167932     -4.190541      6.130901
  N      -4.029716     -3.683624      7.239435
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.410736339089
  N      -3.744852     -3.270109      2.842241
  C      -3.946131     -3.783735      1.502510
  C      -3.356730     -5.182254      1.437782
  N      -3.988355     -5.956115      2.518183
  C      -5.187727     -6.666545      2.050803
  C      -6.176718     -6.725465      3.183287
  N      -6.440756     -5.357469      3.723261
  Mo     -4.763292     -4.459925      4.362041
  N      -2.843773     -5.153334      4.994831
  C      -2.112681     -6.000946      4.046771
  C      -3.055596     -6.834986      3.213177
  H      -1.487259     -6.739804      4.571907
  H      -1.422503     -5.425441      3.401485
  H      -3.636612     -7.453427      3.915433
  H      -2.522222     -7.509060      2.512719
  H      -7.097816     -7.205972      2.826600
  H      -5.780837     -7.385880      3.974901
  H      -5.606945     -6.113827      1.199689
  H      -4.941801     -7.688933      1.703443
  H      -3.482319     -3.148533      0.727904
  H      -5.022965     -3.845358      1.238814
  H      -2.278205     -5.122750      1.619966
  H      -3.514862     -5.683712      0.463507
  C       1.209237      0.263389      3.635668
  C      -0.006907     -0.666806      3.653558
  C      -0.158988     -1.619729      2.443585
  C      -0.187145     -0.820421      1.128069
  C       1.058529     -2.566963      2.379822
  C      -1.396423     -2.565583      2.567314
  C      -2.845922     -2.121166      2.967027
  C      -2.879562     -1.765355      4.466086
  C      -3.331957     -0.912507      2.134679
  C      -8.139946     -3.027151      0.238699
  C      -7.969188     -3.978850      1.423022
  C      -9.257932     -4.530496      2.066953
  C     -10.152849     -3.379778      2.567808
  C     -10.075850     -5.307410      1.017716
  C      -8.932426     -5.572475      3.182513
  C      -7.860797     -5.355758      4.295880
  C      -7.994846     -6.508287      5.314805
  C      -8.181695     -4.074370      5.068437
  C       1.800461     -2.559006      8.040939
  C       0.614644     -3.100346      7.249725
  C       0.521629     -4.638666      7.104834
  C       0.351701     -5.299619      8.479537
  C       1.833888     -5.159929      6.495925
  C      -0.566774     -5.043673      6.061713
  C      -2.106842     -5.086988      6.313646
  C      -2.499789     -3.761564      6.993787
  C      -2.480315     -6.316219      7.169098
  H       1.184141      0.961786      2.786240
  H       1.233858      0.866965      4.555297
  H       2.155774     -0.294300      3.583900
  H       0.034885     -1.275164      4.573092
  H      -0.917211     -0.052777      3.744066
  H      -0.374568     -1.495396      0.278997
  H      -0.964619     -0.044945      1.122566
  H       0.778839     -0.324637      0.949764
  H       1.149742     -3.153887      3.307865
  H       1.998082     -2.014336      2.227586
  H       0.954206     -3.275708      1.543373
  H      -1.458802     -3.074974      1.590219
  H      -1.143261     -3.351669      3.296984
  H      -3.273414     -0.760240      4.679818
  H      -1.885594     -1.823460      4.916013
  H      -3.492884     -2.543052      4.942829
  H      -4.340621     -0.614288      2.460988
  H      -2.670109     -0.047095      2.276035
  H      -3.367381     -1.129972      1.057130
  H      -7.152250     -2.737953     -0.150898
  H      -8.698394     -3.485418     -0.588111
  H      -8.663581     -2.102787      0.523917
  H      -7.377077     -3.478600      2.198998
  H      -7.357052     -4.839273      1.110065
  H     -10.553920     -2.811937      1.716892
  H     -11.009437     -3.776299      3.133468
  H      -9.624093     -2.667397      3.212935
  H     -10.964079     -5.765846      1.479428
  H      -9.476680     -6.114986      0.568572
  H     -10.426405     -4.648687      0.211899
  H      -8.706582     -6.518848      2.668317
  H      -9.880520     -5.770864      3.710315
  H      -7.237329     -6.382863      6.103199
  H      -7.868866     -7.499677      4.857069
  H      -8.992449     -6.480185      5.779780
  H      -9.144225     -4.202417      5.585116
  H      -7.405588     -3.880483      5.817178
  H      -8.284760     -3.212283      4.399741
  H       1.838132     -2.971118      9.059438
  H       2.756845     -2.779424      7.555430
  H       1.727175     -1.467591      8.125682
  H       0.637157     -2.660210      6.237399
  H      -0.304310     -2.725474      7.711757
  H       0.277397     -6.391659      8.390791
  H      -0.538038     -4.936515      9.005326
  H       1.218893     -5.087530      9.117100
  H       1.805646     -6.255153      6.409386
  H       2.700681     -4.904847      7.114916
  H       1.991019     -4.740120      5.489507
  H      -0.256886     -6.040099      5.724243
  H      -0.420632     -4.364227      5.204522
  H      -2.177403     -3.686225      8.037264
  H      -2.051271     -2.977443      6.382208
  H      -3.928607     -4.635328      7.121143
  H      -3.562523     -6.369884      7.354003
  H      -2.208616     -7.233632      6.625670
  H      -1.962610     -6.327342      8.134667
  N      -5.856157     -2.340918      4.186524
  H      -5.166661     -1.768189      4.671944
  H      -6.715256     -2.276054      4.738296
  H      -6.031759     -1.927452      3.266957
  N      -5.154472     -4.153551      6.126201
  N      -4.000755     -3.662943      7.218708
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.415319442948
  N      -3.740911     -3.272285      2.832710
  C      -3.937965     -3.786558      1.492145
  C      -3.353476     -5.187518      1.431362
  N      -3.989666     -5.957055      2.512174
  C      -5.191725     -6.661610      2.045150
  C      -6.178755     -6.720930      3.178745
  N      -6.438871     -5.354108      3.725725
  Mo     -4.757520     -4.452611      4.356723
  N      -2.836522     -5.147387      4.983789
  C      -2.112950     -6.007549      4.041248
  C      -3.062005     -6.837989      3.211404
  H      -1.494836     -6.749543      4.570902
  H      -1.415940     -5.442064      3.394065
  H      -3.647106     -7.449096      3.916764
  H      -2.533324     -7.519218      2.514254
  H      -7.101371     -7.197551      2.821433
  H      -5.783539     -7.385503      3.967024
  H      -5.609924     -6.105021      1.196144
  H      -4.949821     -7.684026      1.694614
  H      -3.465214     -3.155023      0.720362
  H      -5.013448     -3.843468      1.221282
  H      -2.274966     -5.131456      1.615005
  H      -3.512091     -5.689526      0.457428
  C       1.193064      0.286538      3.646989
  C      -0.023231     -0.643646      3.661669
  C      -0.159135     -1.614101      2.463686
  C      -0.174775     -0.833205      1.137369
  C       1.060372     -2.559441      2.426971
  C      -1.396099     -2.560133      2.586032
  C      -2.852573     -2.113944      2.957575
  C      -2.913766     -1.735702      4.450859
  C      -3.329990     -0.917573      2.103765
  C      -8.139611     -3.030564      0.246551
  C      -7.970693     -3.977066      1.435368
  C      -9.259490     -4.529289      2.077831
  C     -10.155536     -3.379713      2.577321
  C     -10.075207     -5.307122      1.027975
  C      -8.934097     -5.570144      3.194906
  C      -7.857656     -5.356978      4.303972
  C      -7.985613     -6.515055      5.317679
  C      -8.180112     -4.081641      5.086285
  C       1.818671     -2.580286      8.039602
  C       0.633696     -3.114450      7.241403
  C       0.529252     -4.652959      7.099707
  C       0.347272     -5.308349      8.475487
  C       1.840349     -5.186768      6.499193
  C      -0.557772     -5.051695      6.052100
  C      -2.098203     -5.081682      6.300270
  C      -2.487536     -3.749248      6.967620
  C      -2.481818     -6.304352      7.160930
  H       1.179672      0.973322      2.787773
  H       1.205177      0.902945      4.558455
  H       2.140228     -0.271714      3.615897
  H       0.006591     -1.238793      4.590279
  H      -0.934604     -0.028235      3.731139
  H      -0.349979     -1.520393      0.295445
  H      -0.955207     -0.061142      1.112976
  H       0.790978     -0.335543      0.963459
  H       1.141274     -3.134154      3.363262
  H       2.000735     -2.007181      2.279429
  H       0.967749     -3.279589      1.598843
  H      -1.445112     -3.085157      1.616430
  H      -1.153559     -3.334480      3.331446
  H      -3.334438     -0.736614      4.641305
  H      -1.926046     -1.762089      4.916703
  H      -3.521486     -2.518585      4.928595
  H      -4.346150     -0.621684      2.408513
  H      -2.674786     -0.048222      2.250733
  H      -3.343651     -1.142907      1.027554
  H      -7.151102     -2.738270     -0.139040
  H      -8.691289     -3.494666     -0.581783
  H      -8.668968     -2.107728      0.525302
  H      -7.382344     -3.472580      2.211186
  H      -7.355308     -4.836484      1.127784
  H     -10.551434     -2.808375      1.726209
  H     -11.015406     -3.777577      3.136783
  H      -9.630099     -2.670153      3.227591
  H     -10.960598     -5.770793      1.489464
  H      -9.472939     -6.110595      0.576517
  H     -10.429716     -4.648246      0.223862
  H      -8.714448     -6.517922      2.681523
  H      -9.880734     -5.763340      3.726479
  H      -7.229556     -6.389484      6.106288
  H      -7.854727     -7.503623      4.857269
  H      -8.982537     -6.493959      5.782167
  H      -9.130055     -4.224294      5.621834
  H      -7.392611     -3.878009      5.820208
  H      -8.311186     -3.219058      4.422910
  H       1.844506     -2.987028      9.060783
  H       2.776798     -2.812663      7.563031
  H       1.755115     -1.487357      8.117781
  H       0.666411     -2.677012      6.228197
  H      -0.285200     -2.730882      7.696635
  H       0.266275     -6.400623      8.390161
  H      -0.542963     -4.936604      8.994633
  H       1.212534     -5.100061      9.117588
  H       1.803433     -6.282332      6.414813
  H       2.706190     -4.937895      7.122482
  H       2.006229     -4.770394      5.493053
  H      -0.254714     -6.051134      5.717028
  H      -0.402430     -4.374601      5.194931
  H      -2.165380     -3.669859      8.011560
  H      -2.020968     -2.977542      6.352479
  H      -3.928417     -4.623961      7.133780
  H      -3.563894     -6.349035      7.348647
  H      -2.220757     -7.226001      6.619890
  H      -1.962226     -6.318580      8.125079
  N      -5.875418     -2.348366      4.152568
  H      -5.206925     -1.768674      4.658469
  H      -6.752370     -2.286126      4.675071
  H      -6.022212     -1.938059      3.226602
  N      -5.140521     -4.116844      6.117970
  N      -3.975493     -3.643524      7.198237
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.420456166884
  N      -3.734269     -3.276118      2.828725
  C      -3.926461     -3.787325      1.485662
  C      -3.350598     -5.192191      1.426096
  N      -3.993627     -5.958339      2.505506
  C      -5.199478     -6.654003      2.036904
  C      -6.185089     -6.715605      3.171379
  N      -6.439289     -5.351455      3.728779
  Mo     -4.752766     -4.447409      4.352944
  N      -2.832106     -5.147208      4.973469
  C      -2.116716     -6.019286      4.035712
  C      -3.072748     -6.843808      3.208086
  H      -1.506250     -6.765228      4.569102
  H      -1.412728     -5.463438      3.387459
  H      -3.662936     -7.448260      3.914975
  H      -2.549175     -7.531450      2.513253
  H      -7.109860     -7.185987      2.811603
  H      -5.792189     -7.387366      3.954680
  H      -5.615553     -6.090182      1.191741
  H      -4.963193     -7.675616      1.679879
  H      -3.441960     -3.158828      0.718998
  H      -5.000223     -3.835938      1.205859
  H      -2.272130     -5.142440      1.612191
  H      -3.510140     -5.692262      0.451387
  C       1.189973      0.285965      3.693427
  C      -0.030826     -0.638397      3.695845
  C      -0.151328     -1.619456      2.505657
  C      -0.148576     -0.850912      1.173175
  C       1.066574     -2.566080      2.494798
  C      -1.391684     -2.561188      2.618710
  C      -2.854462     -2.109904      2.957284
  C      -2.945613     -1.710272      4.443547
  C      -3.318033     -0.923783      2.082938
  C      -8.153913     -3.036979      0.245007
  C      -7.981453     -3.975850      1.439289
  C      -9.267437     -4.529913      2.084597
  C     -10.166353     -3.381604      2.581847
  C     -10.081463     -5.312958      1.037739
  C      -8.939032     -5.567555      3.204307
  C      -7.857968     -5.355596      4.309859
  C      -7.982625     -6.517651      5.319771
  C      -8.182361     -4.084906      5.100528
  C       1.834085     -2.573855      7.997389
  C       0.647670     -3.113523      7.204162
  C       0.539835     -4.652698      7.076933
  C       0.357914     -5.292651      8.460308
  C       1.849338     -5.195384      6.478528
  C      -0.550418     -5.057784      6.034016
  C      -2.090254     -5.078991      6.285582
  C      -2.478284     -3.739844      6.939796
  C      -2.478736     -6.295125      7.153298
  H       1.194594      0.964706      2.828261
  H       1.189522      0.910551      4.598819
  H       2.134808     -0.276554      3.683946
  H      -0.019370     -1.224217      4.630400
  H      -0.940054     -0.018113      3.743478
  H      -0.312811     -1.545192      0.335196
  H      -0.928420     -0.079689      1.131756
  H       0.819227     -0.354434      1.008346
  H       1.133166     -3.132866      3.436356
  H       2.009871     -2.016869      2.356839
  H       0.984587     -3.293031      1.671964
  H      -1.426423     -3.098716      1.655738
  H      -1.165144     -3.326075      3.378476
  H      -3.391956     -0.718068      4.609655
  H      -1.965991     -1.706316      4.926740
  H      -3.549391     -2.497218      4.920616
  H      -4.341851     -0.629584      2.363378
  H      -2.668678     -0.051918      2.239221
  H      -3.307112     -1.154404      1.008252
  H      -7.166863     -2.741419     -0.140651
  H      -8.700845     -3.509173     -0.580965
  H      -8.688825     -2.115517      0.516533
  H      -7.395711     -3.464706      2.211639
  H      -7.362350     -4.834068      1.137232
  H     -10.560151     -2.809489      1.730532
  H     -11.027451     -3.781334      3.137404
  H      -9.644580     -2.671724      3.234532
  H     -10.961898     -5.783094      1.501660
  H      -9.475019     -6.112203      0.584136
  H     -10.443295     -4.656194      0.235259
  H      -8.724846     -6.517866      2.692935
  H      -9.884332     -5.755879      3.740248
  H      -7.231394     -6.388069      6.113336
  H      -7.841639     -7.504601      4.857928
  H      -8.982939     -6.505209      5.778925
  H      -9.121728     -4.240734      5.652003
  H      -7.385503     -3.870907      5.822645
  H      -8.338143     -3.222918      4.442197
  H       1.857273     -2.967302      9.024120
  H       2.792382     -2.815614      7.524287
  H       1.773929     -1.480265      8.062488
  H       0.681159     -2.686506      6.186275
  H      -0.270639     -2.723700      7.656839
  H       0.276179     -6.385475      8.386782
  H      -0.532234     -4.914205      8.976217
  H       1.223944     -5.077947      9.099866
  H       1.810021     -6.291329      6.405643
  H       2.717476     -4.941648      7.097401
  H       2.013863     -4.790695      5.467207
  H      -0.251733     -6.060637      5.705244
  H      -0.393369     -4.387908      5.171244
  H      -2.154461     -3.656034      7.983796
  H      -1.995734     -2.980725      6.320573
  H      -3.931057     -4.617121      7.150269
  H      -3.560099     -6.334159      7.344668
  H      -2.225882     -7.220248      6.615214
  H      -1.956497     -6.310334      8.115774
  N      -5.897175     -2.358674      4.120820
  H      -5.252826     -1.772871      4.650460
  H      -6.793234     -2.301089      4.610082
  H      -6.010958     -1.949297      3.189916
  N      -5.126146     -4.083323      6.109972
  N      -3.952588     -3.629334      7.178976
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.425272249811
  N      -3.727120     -3.275120      2.824606
  C      -3.915996     -3.782910      1.479150
  C      -3.347322     -5.191156      1.419381
  N      -3.995394     -5.954995      2.497546
  C      -5.204734     -6.642454      2.027952
  C      -6.187947     -6.708240      3.164045
  N      -6.437893     -5.347510      3.732263
  Mo     -4.746717     -4.439665      4.348958
  N      -2.827497     -5.145866      4.963629
  C      -2.118816     -6.027073      4.029600
  C      -3.080387     -6.845058      3.202237
  H      -1.515517     -6.777106      4.565763
  H      -1.408380     -5.478586      3.381730
  H      -3.675316     -7.444848      3.909112
  H      -2.560712     -7.537093      2.508774
  H      -7.114232     -7.173672      2.802418
  H      -5.795608     -7.386898      3.941668
  H      -5.620212     -6.070931      1.187741
  H      -4.973042     -7.662500      1.663266
  H      -3.422317     -3.156739      0.716939
  H      -4.988418     -3.824179      1.192613
  H      -2.268855     -5.147012      1.606954
  H      -3.508286     -5.688962      0.443806
  C       1.183013      0.309820      3.695940
  C      -0.039766     -0.611720      3.699214
  C      -0.147330     -1.614097      2.525321
  C      -0.132963     -0.868695      1.179650
  C       1.070901     -2.559904      2.542633
  C      -1.387882     -2.554480      2.642050
  C      -2.855436     -2.100719      2.955370
  C      -2.971435     -1.682220      4.435314
  C      -3.309331     -0.924254      2.063676
  C      -8.156661     -3.049583      0.247718
  C      -7.984651     -3.980021      1.448814
  C      -9.270275     -4.531836      2.095288
  C     -10.169413     -3.382696      2.588218
  C     -10.083248     -5.318310      1.050485
  C      -8.941570     -5.565114      3.219506
  C      -7.854375     -5.355930      4.319468
  C      -7.971811     -6.523581      5.324149
  C      -8.179399     -4.091427      5.119799
  C       1.843431     -2.588858      7.991732
  C       0.658800     -3.125357      7.192875
  C       0.543109     -4.665148      7.070066
  C       0.350857     -5.299471      8.454320
  C       1.852376     -5.216524      6.479863
  C      -0.545677     -5.067428      6.023921
  C      -2.085332     -5.079388      6.273154
  C      -2.471336     -3.735304      6.917674
  C      -2.481830     -6.291409      7.143192
  H       1.201331      0.972396      2.818182
  H       1.171559      0.951602      4.589850
  H       2.126368     -0.255196      3.710046
  H      -0.041721     -1.180396      4.644465
  H      -0.947658      0.012143      3.723410
  H      -0.288184     -1.577547      0.351864
  H      -0.913627     -0.099118      1.118075
  H       0.835262     -0.373193      1.015177
  H       1.128806     -3.110026      3.494813
  H       2.014989     -2.012611      2.403936
  H       0.997321     -3.301747      1.731823
  H      -1.412993     -3.108490      1.687972
  H      -1.170549     -3.306339      3.417279
  H      -3.440226     -0.696832      4.579832
  H      -1.999177     -1.651470      4.931817
  H      -3.571196     -2.473290      4.913403
  H      -4.339638     -0.633769      2.324006
  H      -2.666958     -0.048498      2.227588
  H      -3.277492     -1.159384      0.990420
  H      -7.169441     -2.752163     -0.135811
  H      -8.697904     -3.529469     -0.578046
  H      -8.696860     -2.129079      0.511014
  H      -7.401559     -3.463155      2.219330
  H      -7.363095     -4.838172      1.153354
  H     -10.559228     -2.809911      1.735123
  H     -11.032992     -3.781282      3.140238
  H      -9.649724     -2.673772      3.242795
  H     -10.960949     -5.791065      1.516038
  H      -9.474553     -6.115396      0.597068
  H     -10.448886     -4.663898      0.247430
  H      -8.735192     -6.518288      2.711615
  H      -9.884851     -5.745560      3.760574
  H      -7.221755     -6.393055      6.117869
  H      -7.824825     -7.507543      4.859085
  H      -8.971566     -6.519300      5.783092
  H      -9.106420     -4.260327      5.687221
  H      -7.373201     -3.869207      5.828731
  H      -8.360071     -3.229292      4.468233
  H       1.856326     -2.976138      9.020740
  H       2.803730     -2.839953      7.527499
  H       1.790396     -1.493819      8.049848
  H       0.701064     -2.702226      6.174087
  H      -0.260168     -2.729096      7.638585
  H       0.264830     -6.392788      8.384458
  H      -0.540583     -4.914718      8.963260
  H       1.214357     -5.086129      9.098179
  H       1.807577     -6.313013      6.409617
  H       2.719085     -4.965758      7.102047
  H       2.023180     -4.814886      5.468789
  H      -0.251841     -6.072726      5.697033
  H      -0.382807     -4.399431      5.160833
  H      -2.145551     -3.649798      7.961471
  H      -1.974115     -2.986893      6.296659
  H      -3.936510     -4.611641      7.166284
  H      -3.563457     -6.323381      7.336602
  H      -2.237658     -7.219324      6.605338
  H      -1.958015     -6.310814      8.104819
  N      -5.914425     -2.363513      4.093514
  H      -5.292429     -1.773191      4.644587
  H      -6.826611     -2.310526      4.551622
  H      -5.997398     -1.953497      3.159603
  N      -5.111913     -4.050280      6.101912
  N      -3.934514     -3.618724      7.165962
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.430616266597
  N      -3.718807     -3.277043      2.820536
  C      -3.904019     -3.780677      1.472142
  C      -3.345882     -5.193715      1.411390
  N      -4.000500     -5.954674      2.487919
  C      -5.214187     -6.631978      2.016880
  C      -6.195029     -6.702278      3.154550
  N      -6.438683     -5.345726      3.735510
  Mo     -4.741916     -4.433564      4.343463
  N      -2.825666     -5.149103      4.952196
  C      -2.124693     -6.040001      4.021842
  C      -3.092537     -6.850465      3.194717
  H      -1.528579     -6.794129      4.560798
  H      -1.408128     -5.499274      3.373947
  H      -3.692741     -7.445437      3.901136
  H      -2.577153     -7.546894      2.502347
  H      -7.123521     -7.160941      2.790012
  H      -5.804652     -7.389614      3.925426
  H      -5.628265     -6.050942      1.182726
  H      -4.988588     -7.650129      1.642663
  H      -3.398856     -3.157546      0.715346
  H      -4.974793     -3.811990      1.177514
  H      -2.267358     -5.157654      1.600549
  H      -3.509264     -5.688352      0.434695
  C       1.185028      0.302165      3.754202
  C      -0.044279     -0.610624      3.739182
  C      -0.136433     -1.619350      2.570860
  C      -0.099945     -0.882751      1.221793
  C       1.078324     -2.567858      2.613904
  C      -1.381645     -2.554361      2.673523
  C      -2.853832     -2.095371      2.954966
  C      -2.998583     -1.655370      4.426845
  C      -3.293252     -0.929076      2.043491
  C      -8.171937     -3.062888      0.245958
  C      -7.996423     -3.984979      1.452900
  C      -9.279442     -4.536585      2.104156
  C     -10.179158     -3.387028      2.594421
  C     -10.092670     -5.329017      1.064386
  C      -8.947663     -5.564634      3.232577
  C      -7.854144     -5.354459      4.326685
  C      -7.966621     -6.523652      5.330358
  C      -8.180727     -4.092394      5.131977
  C       1.855767     -2.575658      7.938492
  C       0.668940     -3.121042      7.147735
  C       0.550711     -4.662049      7.044387
  C       0.359482     -5.277604      8.437439
  C       1.858675     -5.222507      6.457608
  C      -0.541423     -5.075029      6.004942
  C      -2.080429     -5.079432      6.257605
  C      -2.465664     -3.729236      6.889474
  C      -2.480329     -6.284974      7.134859
  H       1.225971      0.957750      2.872530
  H       1.160045      0.950403      4.642232
  H       2.123847     -0.268915      3.792186
  H      -0.068376     -1.172274      4.687581
  H      -0.947760      0.019652      3.740799
  H      -0.244380     -1.595994      0.396335
  H      -0.877835     -0.112556      1.143393
  H       0.871640     -0.390071      1.069300
  H       1.120102     -3.111416      3.570221
  H       2.026227     -2.024693      2.486572
  H       1.014502     -3.314523      1.807473
  H      -1.393234     -3.116531      1.724722
  H      -1.181069     -3.299770      3.458816
  H      -3.490980     -0.678202      4.545646
  H      -2.036019     -1.595804      4.939021
  H      -3.594847     -2.449074      4.905871
  H      -4.330064     -0.641170      2.280019
  H      -2.657780     -0.050088      2.216244
  H      -3.237579     -1.169268      0.972551
  H      -7.186057     -2.762753     -0.138593
  H      -8.709175     -3.551168     -0.576893
  H      -8.717098     -2.143501      0.502022
  H      -7.414741     -3.461481      2.219159
  H      -7.372442     -4.842634      1.162610
  H     -10.567156     -2.814139      1.740823
  H     -11.043813     -3.785530      3.144459
  H      -9.660897     -2.677723      3.249659
  H     -10.965757     -5.806006      1.534019
  H      -9.481451     -6.123515      0.609781
  H     -10.465102     -4.677792      0.261992
  H      -8.748538     -6.521812      2.729021
  H      -9.888840     -5.737762      3.779883
  H      -7.218755     -6.389218      6.125396
  H      -7.812994     -7.506498      4.865784
  H      -8.967012     -6.525402      5.787308
  H      -9.097557     -4.271691      5.713655
  H      -7.366616     -3.858817      5.829248
  H      -8.383768     -3.232789      4.484205
  H       1.867814     -2.946809      8.973704
  H       2.815894     -2.836207      7.477428
  H       1.805228     -1.479918      7.980863
  H       0.710722     -2.711855      6.122898
  H      -0.249225     -2.717750      7.590460
  H       0.272960     -6.371629      8.381746
  H      -0.531907     -4.885629      8.942565
  H       1.224107     -5.056059      9.077850
  H       1.812134     -6.319619      6.400253
  H       2.727593     -4.965414      7.075040
  H       2.027762     -4.833648      5.441220
  H      -0.251481     -6.084543      5.687638
  H      -0.378009     -4.417371      5.134168
  H      -2.135701     -3.639432      7.932572
  H      -1.955654     -2.993324      6.263649
  H      -3.943396     -4.604933      7.184029
  H      -3.561332     -6.312700      7.330189
  H      -2.241905     -7.216099      6.601115
  H      -1.955325     -6.303774      8.095574
  N      -5.935294     -2.371780      4.062438
  H      -5.338091     -1.776542      4.635198
  H      -6.863900     -2.324131      4.486353
  H      -5.985126     -1.961593      3.126604
  N      -5.095727     -4.017812      6.091118
  N      -3.917549     -3.606955      7.149069
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.435296629909
  N      -3.708651     -3.271978      2.817220
  C      -3.891030     -3.771845      1.466300
  C      -3.341253     -5.188653      1.403646
  N      -4.001161     -5.948269      2.478122
  C      -5.218541     -6.616354      2.005336
  C      -6.197261     -6.692296      3.144420
  N      -6.436071     -5.340403      3.738089
  Mo     -4.734779     -4.423338      4.338266
  N      -2.822845     -5.149569      4.943128
  C      -2.127311     -6.047147      4.015499
  C      -3.099329     -6.849662      3.186044
  H      -1.538255     -6.805619      4.556365
  H      -1.404690     -5.511805      3.369597
  H      -3.704607     -7.441938      3.890321
  H      -2.586673     -7.548380      2.493916
  H      -7.127464     -7.144930      2.776959
  H      -5.808157     -7.388019      3.908570
  H      -5.631806     -6.025928      1.177369
  H      -4.997939     -7.632069      1.621445
  H      -3.377041     -3.150960      0.714108
  H      -4.960459     -3.795015      1.165436
  H      -2.262668     -5.159445      1.593997
  H      -3.506684     -5.679780      0.425602
  C       1.188147      0.322008      3.759154
  C      -0.044891     -0.585838      3.743794
  C      -0.128605     -1.611234      2.589359
  C      -0.083369     -0.893254      1.230770
  C       1.085651     -2.558949      2.652704
  C      -1.374497     -2.544914      2.695407
  C      -2.849820     -2.083416      2.954306
  C      -3.018135     -1.625633      4.419255
  C      -3.279164     -0.925918      2.027141
  C      -8.187348     -3.083456      0.242551
  C      -8.006905     -3.994172      1.457490
  C      -9.286591     -4.543666      2.115275
  C     -10.187355     -3.393008      2.600305
  C     -10.100466     -5.343758      1.082227
  C      -8.949969     -5.564219      3.249654
  C      -7.848680     -5.353369      4.336058
  C      -7.951866     -6.527343      5.335546
  C      -8.175571     -4.096550      5.150042
  C       1.863091     -2.590969      7.930589
  C       0.676618     -3.134922      7.137301
  C       0.551220     -4.676496      7.040824
  C       0.350941     -5.284443      8.435691
  C       1.859132     -5.245768      6.462222
  C      -0.539557     -5.088740      5.999014
  C      -2.078917     -5.081609      6.247193
  C      -2.460899     -3.725703      6.868483
  C      -2.488889     -6.282176      7.126833
  H       1.243256      0.962919      2.867429
  H       1.154836      0.985201      4.636315
  H       2.123691     -0.252559      3.818456
  H      -0.082113     -1.132989      4.699864
  H      -0.945156      0.048818      3.725454
  H      -0.221616     -1.617916      0.414005
  H      -0.861036     -0.124453      1.136557
  H       0.888637     -0.401758      1.077955
  H       1.122368     -3.088875      3.616569
  H       2.034054     -2.017586      2.523027
  H       1.026137     -3.317013      1.856321
  H      -1.378247     -3.120774      1.754634
  H      -1.182412     -3.279522      3.493109
  H      -3.530914     -0.656487      4.515854
  H      -2.064345     -1.540939      4.943847
  H      -3.611168     -2.421838      4.899895
  H      -4.321533     -0.642202      2.244266
  H      -2.651317     -0.042931      2.207315
  H      -3.203526     -1.169631      0.958353
  H      -7.203274     -2.781842     -0.144262
  H      -8.721552     -3.581559     -0.576336
  H      -8.737330     -2.164855      0.490003
  H      -7.425892     -3.462699      2.218365
  H      -7.380668     -4.851855      1.173627
  H     -10.575376     -2.823016      1.744512
  H     -11.051904     -3.790122      3.150742
  H      -9.670352     -2.681319      3.253401
  H     -10.969105     -5.822756      1.557039
  H      -9.487221     -6.137077      0.628695
  H     -10.479408     -4.697659      0.278449
  H      -8.758457     -6.525370      2.751682
  H      -9.887761     -5.729573      3.804258
  H      -7.204970     -6.389413      6.130960
  H      -7.789929     -7.507525      4.867665
  H      -8.952432     -6.539165      5.792483
  H      -9.081138     -4.287185      5.745179
  H      -7.354041     -3.855477      5.835853
  H      -8.399696     -3.237032      4.508973
  H       1.867586     -2.954701      8.968381
  H       2.824366     -2.860454      7.476467
  H       1.818805     -1.494178      7.965206
  H       0.724903     -2.731490      6.110771
  H      -0.241539     -2.724903      7.574304
  H       0.260607     -6.378766      8.385008
  H      -0.541576     -4.886315      8.934179
  H       1.213368     -5.062976      9.079430
  H       1.807582     -6.343195      6.408898
  H       2.726681     -4.990354      7.082428
  H       2.034450     -4.861678      5.445467
  H      -0.255798     -6.102069      5.687156
  H      -0.368594     -4.436437      5.126124
  H      -2.127764     -3.633536      7.910761
  H      -1.938528     -3.000716      6.239359
  H      -3.951620     -4.596618      7.200039
  H      -3.570523     -6.302356      7.321214
  H      -2.257668     -7.216541      6.595126
  H      -1.965027     -6.303950      8.087934
  N      -5.949577     -2.372517      4.036568
  H      -5.375097     -1.774720      4.629745
  H      -6.892074     -2.330218      4.428465
  H      -5.968527     -1.959764      3.100536
  N      -5.079900     -3.985034      6.081093
  N      -3.904510     -3.595760      7.137706
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.440344516786
  N      -3.699346     -3.269554      2.810688
  C      -3.878180     -3.766013      1.457183
  C      -3.338461     -5.187254      1.392740
  N      -4.004418     -5.945172      2.464992
  C      -5.226126     -6.602762      1.990441
  C      -6.202590     -6.685070      3.131040
  N      -6.435225     -5.338701      3.739744
  Mo     -4.728899     -4.414857      4.329576
  N      -2.822103     -5.152734      4.930359
  C      -2.132399     -6.057573      4.005655
  C      -3.108910     -6.852399      3.174048
  H      -1.550039     -6.819826      4.548847
  H      -1.404136     -5.527979      3.361168
  H      -3.719144     -7.442191      3.876018
  H      -2.598917     -7.553137      2.481935
  H      -7.134867     -7.130213      2.759761
  H      -5.815594     -7.390727      3.887065
  H      -5.638344     -6.001604      1.169842
  H      -5.011510     -7.615604      1.595239
  H      -3.353948     -3.148116      0.709986
  H      -4.945983     -3.779761      1.149051
  H      -2.259833     -5.166124      1.584405
  H      -3.506335     -5.674554      0.413264
  C       1.193798      0.316500      3.806186
  C      -0.046267     -0.581363      3.773920
  C      -0.117419     -1.613419      2.625769
  C      -0.052851     -0.904762      1.263570
  C       1.092959     -2.564103      2.710886
  C      -1.367691     -2.541757      2.721612
  C      -2.845800     -2.074709      2.951095
  C      -3.040302     -1.596452      4.407173
  C      -3.260255     -0.926697      2.005556
  C      -8.204190     -3.102458      0.242776
  C      -8.019644     -4.004080      1.463852
  C      -9.296319     -4.551295      2.128833
  C     -10.195177     -3.399064      2.611956
  C     -10.113177     -5.356594      1.102662
  C      -8.955392     -5.565795      3.267620
  C      -7.845114     -5.353846      4.344754
  C      -7.939793     -6.530026      5.342896
  C      -8.171845     -4.099974      5.164561
  C       1.869452     -2.585477      7.896321
  C       0.682697     -3.134043      7.105562
  C       0.553621     -4.676625      7.022810
  C       0.349366     -5.270832      8.423022
  C       1.861216     -5.254732      6.450610
  C      -0.537700     -5.095747      5.983507
  C      -2.076780     -5.080818      6.231665
  C      -2.457428     -3.719077      6.840182
  C      -2.490881     -6.274512      7.118395
  H       1.272051      0.948782      2.910245
  H       1.148336      0.987658      4.676127
  H       2.123230     -0.264834      3.889774
  H      -0.105757     -1.121070      4.732748
  H      -0.940639      0.060450      3.733712
  H      -0.182149     -1.634310      0.449968
  H      -0.827288     -0.135098      1.153545
  H       0.922191     -0.416434      1.120333
  H       1.116851     -3.087506      3.678343
  H       2.044638     -2.026845      2.589219
  H       1.040097     -3.326881      1.919069
  H      -1.359899     -3.126855      1.786890
  H      -1.191184     -3.269163      3.529702
  H      -3.574255     -0.636617      4.478125
  H      -2.096873     -1.484375      4.945289
  H      -3.629821     -2.394169      4.890133
  H      -4.308408     -0.646392      2.198786
  H      -2.640512     -0.039931      2.194560
  H      -3.160702     -1.174854      0.939877
  H      -7.221412     -2.798879     -0.146150
  H      -8.735542     -3.609052     -0.572699
  H      -8.758489     -2.184751      0.483351
  H      -7.438266     -3.466173      2.219442
  H      -7.392496     -4.862067      1.184514
  H     -10.582263     -2.829208      1.755741
  H     -11.060233     -3.794585      3.162591
  H      -9.677291     -2.687421      3.264092
  H     -10.977509     -5.837375      1.583197
  H      -9.499796     -6.148867      0.648099
  H     -10.498327     -4.713813      0.299192
  H      -8.773345     -6.531365      2.775162
  H      -9.889400     -5.722392      3.830801
  H      -7.191800     -6.389810      6.135895
  H      -7.774311     -7.508326      4.874037
  H      -8.938188     -6.547680      5.802311
  H      -9.065111     -4.300843      5.774874
  H      -7.342138     -3.848365      5.836596
  H      -8.419169     -3.242759      4.528862
  H       1.870138     -2.937481      8.938345
  H       2.831305     -2.863141      7.447606
  H       1.828435     -1.488008      7.919250
  H       0.733748     -2.740603      6.075205
  H      -0.235223     -2.717615      7.537752
  H       0.257070     -6.365664      8.382082
  H      -0.543974     -4.866111      8.915913
  H       1.211197     -5.044967      9.066930
  H       1.806842     -6.352649      6.406655
  H       2.729125     -4.996013      7.069741
  H       2.038591     -4.880459      5.430626
  H      -0.258094     -6.113133      5.680774
  H      -0.363627     -4.452657      5.104557
  H      -2.118581     -3.621791      7.881124
  H      -1.926148     -3.006186      6.204253
  H      -3.960197     -4.585780      7.215470
  H      -3.572418     -6.290319      7.313363
  H      -2.264230     -7.212238      6.591364
  H      -1.966654     -6.294757      8.079537
  N      -5.967677     -2.376761      4.005063
  H      -5.418117     -1.775860      4.618389
  H      -6.923749     -2.340379      4.362501
  H      -5.954075     -1.962180      3.069988
  N      -5.062100     -3.952801      6.066876
  N      -3.892446     -3.582777      7.121311
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -3816.409341414608
  N      -3.687687     -3.263361      2.806440
  C      -3.862651     -3.756962      1.450817
  C      -3.330874     -5.181760      1.384490
  N      -4.002493     -5.939252      2.453833
  C      -5.228021     -6.586749      1.976667
  C      -6.203548     -6.675746      3.118026
  N      -6.430697     -5.335272      3.741517
  Mo     -4.720046     -4.405314      4.322947
  N      -2.820031     -5.156200      4.922522
  C      -2.134080     -6.066151      4.000273
  C      -3.113227     -6.852548      3.163711
  H      -1.559046     -6.832692      4.545423
  H      -1.399490     -5.540822      3.359267
  H      -3.728852     -7.441467      3.861591
  H      -2.604455     -7.553718      2.471133
  H      -7.137611     -7.113107      2.742103
  H      -5.819362     -7.391508      3.866272
  H      -5.638796     -5.974974      1.163131
  H      -5.018716     -7.596385      1.570439
  H      -3.329954     -3.141288      0.708185
  H      -4.928870     -3.763085      1.136221
  H      -2.252313     -5.167518      1.577735
  H      -3.500251     -5.665070      0.403353
  C       1.201387      0.331226      3.811092
  C      -0.042949     -0.560631      3.776213
  C      -0.109009     -1.603741      2.638097
  C      -0.037962     -0.908176      1.269887
  C       1.100125     -2.554186      2.736482
  C      -1.359959     -2.530672      2.736679
  C      -2.839461     -2.062190      2.948937
  C      -3.052395     -1.568993      4.398091
  C      -3.246243     -0.922139      1.991180
  C      -8.226433     -3.123196      0.238267
  C      -8.033352     -4.013815      1.466144
  C      -9.304963     -4.558872      2.141325
  C     -10.203283     -3.405338      2.621725
  C     -10.125219     -5.371703      1.124097
  C      -8.956973     -5.565895      3.285198
  C      -7.837556     -5.353319      4.353406
  C      -7.923529     -6.533775      5.347811
  C      -8.162929     -4.103798      5.181173
  C       1.872050     -2.599242      7.893851
  C       0.686816     -3.146982      7.099552
  C       0.551438     -4.689805      7.023842
  C       0.338302     -5.275815      8.426058
  C       1.859605     -5.276170      6.460395
  C      -0.537797     -5.109302      5.981650
  C      -2.077597     -5.084223      6.223830
  C      -2.455741     -3.717310      6.822064
  C      -2.501651     -6.273134      7.112391
  H       1.292974      0.951657      2.908372
  H       1.149944      1.013752      4.672008
  H       2.126486     -0.253804      3.912360
  H      -0.114715     -1.089656      4.739563
  H      -0.933147      0.085521      3.720339
  H      -0.163524     -1.645431      0.462566
  H      -0.811250     -0.139217      1.148638
  H       0.937751     -0.421394      1.126570
  H       1.120668     -3.068329      3.708553
  H       2.052457     -2.018814      2.613025
  H       1.048895     -3.324268      1.951584
  H      -1.346901     -3.126190      1.808676
  H      -1.190288     -3.249505      3.553662
  H      -3.602809     -0.617238      4.449592
  H      -2.116923     -1.435473      4.945220
  H      -3.639115     -2.367944      4.883673
  H      -4.299219     -0.648557      2.166449
  H      -2.635883     -0.030624      2.187727
  H      -3.127865     -1.171916      0.928162
  H      -7.246789     -2.818193     -0.156221
  H      -8.757388     -3.639182     -0.571265
  H      -8.784494     -2.206427      0.472367
  H      -7.450116     -3.468265      2.214350
  H      -7.405289     -4.871959      1.190823
  H     -10.592419     -2.838324      1.764417
  H     -11.066986     -3.799342      3.175134
  H      -9.684571     -2.691336      3.270379
  H     -10.984426     -5.853756      1.611950
  H      -9.511439     -6.163423      0.669346
  H     -10.517929     -4.733973      0.320099
  H      -8.783414     -6.535625      2.798374
  H      -9.886715     -5.714653      3.857240
  H      -7.175481     -6.391057      6.140668
  H      -7.751526     -7.509362      4.875096
  H      -8.921666     -6.560394      5.808261
  H      -9.044658     -4.314679      5.804540
  H      -7.326002     -3.844857      5.841436
  H      -8.430317     -3.247284      4.552708
  H       1.864700     -2.944087      8.938166
  H       2.835452     -2.884733      7.452770
  H       1.836338     -1.501220      7.909440
  H       0.745269     -2.759446      6.067640
  H      -0.231620     -2.724337      7.525032
  H       0.242882     -6.370656      8.390353
  H      -0.556459     -4.865644      8.912381
  H       1.197733     -5.049182      9.073174
  H       1.800977     -6.374150      6.421783
  H       2.725825     -5.017569      7.082161
  H       2.043417     -4.908336      5.439479
  H      -0.263719     -6.130351      5.685423
  H      -0.355868     -4.472432      5.100011
  H      -2.113057     -3.617327      7.861769
  H      -1.915928     -3.014538      6.181653
  H      -3.970955     -4.576761      7.231332
  H      -3.583875     -6.283651      7.302448
  H      -2.278100     -7.213463      6.589149
  H      -1.982228     -6.294435      8.075497
  N      -5.978742     -2.376632      3.979201
  H      -5.454544     -1.775667      4.614693
  H      -6.947384     -2.347005      4.301378
  H      -5.932002     -1.956485      3.047278
  N      -5.045031     -3.923412      6.055339
  N      -3.884896     -3.573003      7.112299
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.444640958152
  N      -3.687787     -3.260672      2.808418
  C      -3.867553     -3.752316      1.451540
  C      -3.336310     -5.177827      1.382792
  N      -4.006070     -5.935700      2.452759
  C      -5.232450     -6.581660      1.977460
  C      -6.205948     -6.671483      3.120274
  N      -6.431816     -5.331854      3.745434
  Mo     -4.719022     -4.403134      4.325075
  N      -2.817826     -5.156154      4.919713
  C      -2.134103     -6.065293      3.995326
  C      -3.115705     -6.850255      3.160041
  H      -1.558487     -6.832786      4.538532
  H      -1.400392     -5.539765      3.353500
  H      -3.730230     -7.439472      3.858651
  H      -2.608731     -7.551060      2.465773
  H      -7.140640     -7.107955      2.744870
  H      -5.821289     -7.388306      3.867319
  H      -5.644382     -5.968838      1.165333
  H      -5.024381     -7.591001      1.569810
  H      -3.336087     -3.136404      0.708185
  H      -4.934568     -3.756760      1.139684
  H      -2.257271     -5.164257      1.573487
  H      -3.508241     -5.660299      0.401721
  C       1.205794      0.327675      3.805384
  C      -0.039412     -0.563014      3.772193
  C      -0.108063     -1.605989      2.633928
  C      -0.038358     -0.910003      1.265878
  C       1.100270     -2.557699      2.730148
  C      -1.359716     -2.531698      2.734144
  C      -2.838404     -2.060963      2.949528
  C      -3.045829     -1.569378      4.400361
  C      -3.245556     -0.919637      1.993783
  C      -8.225666     -3.125940      0.236014
  C      -8.031980     -4.014012      1.465728
  C      -9.303812     -4.561292      2.139440
  C     -10.205936     -3.409401      2.616345
  C     -10.119909     -5.377654      1.121681
  C      -8.955399     -5.566171      3.285128
  C      -7.838815     -5.352431      4.356211
  C      -7.925267     -6.533755      5.349418
  C      -8.166808     -4.104414      5.185168
  C       1.864972     -2.596675      7.901868
  C       0.683867     -3.146543      7.102881
  C       0.551075     -4.689686      7.026037
  C       0.333509     -5.276596      8.427263
  C       1.862240     -5.274365      6.467633
  C      -0.534147     -5.109880      5.979620
  C      -2.073841     -5.085118      6.221326
  C      -2.450765     -3.718480      6.820985
  C      -2.497859     -6.274671      7.109050
  H       1.296718      0.948037      2.902548
  H       1.156145      1.010233      4.666382
  H       2.130485     -0.258206      3.905380
  H      -0.110356     -1.091777      4.735587
  H      -0.929109      0.083940      3.717564
  H      -0.165804     -1.646881      0.458502
  H      -0.811062     -0.140258      1.146008
  H       0.937631     -0.424133      1.121321
  H       1.121769     -3.072150      3.702050
  H       2.052960     -2.023260      2.605409
  H       1.047090     -3.327503      1.945120
  H      -1.348763     -3.126786      1.805795
  H      -1.189655     -3.251135      3.550496
  H      -3.594402     -0.616719      4.454945
  H      -2.108705     -1.438137      4.945155
  H      -3.633118     -2.368200      4.885974
  H      -4.297681     -0.644568      2.171690
  H      -2.633388     -0.029297      2.189638
  H      -3.129948     -1.168655      0.930261
  H      -7.246277     -2.818977     -0.157518
  H      -8.754001     -3.644792     -0.573478
  H      -8.786557     -2.210317      0.467649
  H      -7.451303     -3.465850      2.214052
  H      -7.401165     -4.870910      1.192747
  H     -10.594760     -2.844650      1.757366
  H     -11.069734     -3.804817      3.168540
  H      -9.690365     -2.693156      3.264983
  H     -10.978857     -5.861314      1.608385
  H      -9.503104     -6.168409      0.669272
  H     -10.512628     -4.742095      0.315975
  H      -8.778670     -6.535506      2.798620
  H      -9.885928     -5.716797      3.855369
  H      -7.178778     -6.390885      6.143702
  H      -7.751373     -7.508726      4.876148
  H      -8.924191     -6.561801      5.808045
  H      -9.049119     -4.317065      5.807063
  H      -7.331017     -3.845325      5.846778
  H      -8.434276     -3.247498      4.557212
  H       1.854188     -2.941681      8.946109
  H       2.830637     -2.880200      7.464557
  H       1.827049     -1.498701      7.917480
  H       0.745605     -2.758635      6.071310
  H      -0.236894     -2.725556      7.525035
  H       0.239604     -6.371521      8.390844
  H      -0.563602     -4.867729      8.910427
  H       1.190218     -5.049112      9.077690
  H       1.804948     -6.372386      6.428671
  H       2.725533     -5.014833      7.093096
  H       2.050236     -4.906518      5.447610
  H      -0.259042     -6.130514      5.682983
  H      -0.350677     -4.472469      5.098709
  H      -2.107155     -3.619757      7.860508
  H      -1.911046     -3.015445      6.180793
  H      -3.965538     -4.577501      7.231640
  H      -3.580046     -6.285026      7.299467
  H      -2.274755     -7.214630      6.585008
  H      -1.978113     -6.296864      8.071971
  N      -5.978096     -2.372893      3.988468
  H      -5.449601     -1.778319      4.622834
  H      -6.942860     -2.350301      4.315786
  H      -5.949122     -1.933815      3.065907
  N      -5.040475     -3.922537      6.057952
  N      -3.878846     -3.573862      7.113389
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.449463154624
  N      -3.674242     -3.251001      2.804993
  C      -3.855635     -3.736651      1.445429
  C      -3.332823     -5.165954      1.371133
  N      -4.006755     -5.925219      2.437728
  C      -5.237756     -6.559154      1.960255
  C      -6.208447     -6.657807      3.104916
  N      -6.426705     -5.325690      3.748254
  Mo     -4.708912     -4.390658      4.318155
  N      -2.815734     -5.160503      4.908741
  C      -2.136624     -6.073095      3.984561
  C      -3.121791     -6.847357      3.142976
  H      -1.568359     -6.846165      4.527917
  H      -1.396677     -5.550848      3.347114
  H      -3.741077     -7.437425      3.836508
  H      -2.616471     -7.546854      2.446127
  H      -7.145634     -7.084719      2.725193
  H      -5.826358     -7.386962      3.841516
  H      -5.648889     -5.933492      1.157603
  H      -5.036303     -7.564214      1.538688
  H      -3.317150     -3.122397      0.706255
  H      -4.921812     -3.731980      1.130555
  H      -2.253584     -5.159909      1.561479
  H      -3.508182     -5.642480      0.387888
  C       1.217273      0.340946      3.813611
  C      -0.033810     -0.541164      3.775898
  C      -0.096988     -1.596506      2.649117
  C      -0.018652     -0.915317      1.274345
  C       1.108835     -2.549375      2.761053
  C      -1.350803     -2.518684      2.751396
  C      -2.830510     -2.044805      2.948800
  C      -3.056103     -1.539916      4.393114
  C      -3.227091     -0.909686      1.981900
  C      -8.251370     -3.160992      0.225038
  C      -8.047185     -4.031537      1.465741
  C      -9.313160     -4.573390      2.153184
  C     -10.214093     -3.418181      2.623647
  C     -10.133389     -5.401530      1.148570
  C      -8.956668     -5.565856      3.307821
  C      -7.829350     -5.349116      4.367763
  C      -7.904588     -6.534190      5.357788
  C      -8.155352     -4.104526      5.203590
  C       1.864331     -2.611125      7.900908
  C       0.687006     -3.160908      7.095779
  C       0.547834     -4.704410      7.026501
  C       0.318986     -5.281990      8.429635
  C       1.860417     -5.297445      6.479600
  C      -0.533769     -5.125703      5.975643
  C      -2.074236     -5.090223      6.210351
  C      -2.446789     -3.717779      6.800099
  C      -2.509651     -6.274630      7.099599
  H       1.325416      0.947193      2.903090
  H       1.160645      1.036730      4.663832
  H       2.135935     -0.250134      3.935256
  H      -0.120729     -1.057478      4.744332
  H      -0.917607      0.111913      3.702252
  H      -0.141949     -1.660650      0.473951
  H      -0.789544     -0.145869      1.141358
  H       0.958520     -0.431973      1.130325
  H       1.125461     -3.053424      3.738210
  H       2.062975     -2.018296      2.634790
  H       1.057049     -3.327280      1.983840
  H      -1.335331     -3.123764      1.829629
  H      -1.188990     -3.229849      3.576477
  H      -3.621188     -0.596059      4.428243
  H      -2.127621     -1.387279      4.947271
  H      -3.641392     -2.339685      4.880626
  H      -4.284356     -0.641261      2.139156
  H      -2.624604     -0.015169      2.188342
  H      -3.089717     -1.158053      0.921198
  H      -7.275826     -2.854177     -0.176334
  H      -8.779640     -3.693384     -0.575301
  H      -8.816544     -2.245668      0.446022
  H      -7.463857     -3.472216      2.203225
  H      -7.415416     -4.889720      1.200315
  H     -10.605053     -2.858885      1.761890
  H     -11.076590     -3.809816      3.180071
  H      -9.697178     -2.697891      3.266524
  H     -10.986347     -5.884930      1.645272
  H      -9.516065     -6.193149      0.698304
  H     -10.535084     -4.774437      0.340452
  H      -8.790044     -6.541504      2.830923
  H      -9.882178     -5.705012      3.888599
  H      -7.158044     -6.386792      6.151851
  H      -7.721990     -7.506521      4.880987
  H      -8.903389     -6.572915      5.817489
  H      -9.022849     -4.327629      5.841947
  H      -7.310485     -3.835108      5.849035
  H      -8.447653     -3.250038      4.583204
  H       1.842564     -2.947992      8.947474
  H       2.832628     -2.902689      7.474312
  H       1.831752     -1.512652      7.908059
  H       0.758901     -2.779493      6.062884
  H      -0.235185     -2.733467      7.508508
  H       0.222254     -6.376933      8.399253
  H      -0.580414     -4.867596      8.904284
  H       1.172029     -5.052848      9.084477
  H       1.799173     -6.395502      6.447192
  H       2.720944     -5.036876      7.108553
  H       2.056189     -4.937125      5.458679
  H      -0.264079     -6.150091      5.685973
  H      -0.341510     -4.494821      5.092210
  H      -2.097927     -3.617274      7.838077
  H      -1.897576     -3.026381      6.154877
  H      -3.976401     -4.567575      7.250006
  H      -3.592721     -6.278950      7.284316
  H      -2.290108     -7.217470      6.579539
  H      -1.995473     -6.298250      8.064804
  N      -5.993173     -2.372014      3.964248
  H      -5.466626     -1.764862      4.585690
  H      -6.956559     -2.346322      4.288660
  H      -5.967630     -1.946220      3.039703
  N      -5.018886     -3.889349      6.045461
  N      -3.868368     -3.564685      7.103458
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.455151141888
  N      -3.657907     -3.246666      2.795906
  C      -3.838771     -3.728542      1.434235
  C      -3.324921     -5.161948      1.357208
  N      -4.004754     -5.921297      2.420440
  C      -5.240504     -6.542328      1.940245
  C      -6.209944     -6.649832      3.085686
  N      -6.420347     -5.326188      3.748678
  Mo     -4.697085     -4.380881      4.306098
  N      -2.815800     -5.169610      4.897128
  C      -2.139771     -6.086862      3.975751
  C      -3.126652     -6.850680      3.126046
  H      -1.579988     -6.864682      4.521687
  H      -1.392387     -5.568978      3.343211
  H      -3.752166     -7.441807      3.812884
  H      -2.621111     -7.548516      2.427751
  H      -7.149564     -7.065912      2.699960
  H      -5.832089     -7.392382      3.811177
  H      -5.649970     -5.903165      1.147503
  H      -5.045902     -7.542676      1.503943
  H      -3.291517     -3.117351      0.699273
  H      -4.903555     -3.714646      1.114375
  H      -2.245698     -5.163554      1.548606
  H      -3.502507     -5.633593      0.372005
  C       1.225618      0.346042      3.839748
  C      -0.030162     -0.528398      3.789026
  C      -0.084225     -1.589611      2.668394
  C       0.006896     -0.916446      1.290981
  C       1.118976     -2.543288      2.795647
  C      -1.340340     -2.508764      2.764872
  C      -2.821625     -2.032475      2.940496
  C      -3.066350     -1.510915      4.376315
  C      -3.208702     -0.907898      1.958582
  C      -8.275040     -3.178810      0.228802
  C      -8.062127     -4.041389      1.473527
  C      -9.322627     -4.580653      2.173377
  C     -10.218671     -3.423460      2.645848
  C     -10.150050     -5.413391      1.178886
  C      -8.958499     -5.567219      3.331002
  C      -7.818286     -5.352479      4.378022
  C      -7.883788     -6.543255      5.362837
  C      -8.139848     -4.113338      5.224471
  C       1.859997     -2.615084      7.890230
  C       0.686908     -3.167675      7.079963
  C       0.541654     -4.711504      7.023401
  C       0.301142     -5.275005      8.430379
  C       1.855840     -5.315126      6.489846
  C      -0.536182     -5.138028      5.969644
  C      -2.077328     -5.093911      6.198684
  C      -2.448087     -3.715443      6.775055
  C      -2.520927     -6.270934      7.093184
  H       1.353084      0.941829      2.925335
  H       1.159252      1.050702      4.681354
  H       2.138026     -0.249193      3.983323
  H      -0.134895     -1.037059      4.759000
  H      -0.908377      0.129368      3.697346
  H      -0.110128     -1.665884      0.493706
  H      -0.761488     -0.147052      1.146182
  H       0.985953     -0.435109      1.153159
  H       1.128000     -3.041183      3.775685
  H       2.075000     -2.014923      2.673412
  H       1.070817     -3.325465      2.022929
  H      -1.317115     -3.121929      1.848868
  H      -1.189404     -3.213199      3.597597
  H      -3.648251     -0.576640      4.389264
  H      -2.147237     -1.334479      4.939089
  H      -3.649259     -2.310294      4.867829
  H      -4.271854     -0.650479      2.091149
  H      -2.620517     -0.006302      2.174813
  H      -3.045404     -1.157961      0.902116
  H      -7.302362     -2.868336     -0.178251
  H      -8.802521     -3.719463     -0.566636
  H      -8.844678     -2.265555      0.446272
  H      -7.474794     -3.477016      2.203686
  H      -7.431920     -4.899908      1.208362
  H     -10.611135     -2.863354      1.785538
  H     -11.080078     -3.813153      3.205470
  H      -9.697576     -2.704162      3.286289
  H     -10.997085     -5.897973      1.684665
  H      -9.535084     -6.204299      0.725049
  H     -10.560050     -4.789238      0.372821
  H      -8.805311     -6.547643      2.859653
  H      -9.877920     -5.695859      3.924073
  H      -7.133973     -6.397646      6.152725
  H      -7.700315     -7.511616      4.880585
  H      -8.878626     -6.588884      5.827891
  H      -8.992366     -4.348179      5.878938
  H      -7.286028     -3.836071      5.855270
  H      -8.455237     -3.259662      4.614365
  H       1.826687     -2.939726      8.940514
  H       2.831146     -2.916135      7.475943
  H       1.832568     -1.516367      7.885314
  H       0.769485     -2.796666      6.044096
  H      -0.236842     -2.732299      7.481415
  H       0.200871     -6.369982      8.409005
  H      -0.600610     -4.853221      8.895399
  H       1.150800     -5.042657      9.089281
  H       1.790313     -6.413312      6.467243
  H       2.713781     -5.051660      7.121964
  H       2.059818     -4.966195      5.466643
  H      -0.271068     -6.166563      5.690080
  H      -0.336208     -4.516854      5.080917
  H      -2.092939     -3.610447      7.811155
  H      -1.891658     -3.037542      6.121606
  H      -3.994210     -4.553237      7.270177
  H      -3.605187     -6.269831      7.273474
  H      -2.304071     -7.217415      6.578567
  H      -2.010476     -6.293146      8.061141
  N      -6.009980     -2.376292      3.926439
  H      -5.483339     -1.752202      4.530647
  H      -6.972932     -2.347181      4.250625
  H      -5.990411     -1.966856      2.994951
  N      -4.994854     -3.854303      6.025959
  N      -3.863340     -3.552280      7.089338
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.460265294040
  N      -3.639222     -3.239005      2.789027
  C      -3.817678     -3.717661      1.425469
  C      -3.313189     -5.154846      1.346070
  N      -4.000046     -5.914403      2.405046
  C      -5.240699     -6.522242      1.921716
  C      -6.209384     -6.638507      3.067661
  N      -6.411518     -5.323608      3.749246
  Mo     -4.683337     -4.369526      4.295653
  N      -2.815878     -5.178886      4.888702
  C      -2.142199     -6.099791      3.969716
  C      -3.130060     -6.852123      3.110501
  H      -1.591785     -6.882922      4.517883
  H      -1.386761     -5.586121      3.342999
  H      -3.762692     -7.444746      3.789331
  H      -2.623966     -7.547755      2.410443
  H      -7.151766     -7.043013      2.676278
  H      -5.836352     -7.394408      3.782077
  H      -5.648204     -5.869775      1.138760
  H      -5.053059     -7.517658      1.471162
  H      -3.261509     -3.109479      0.694985
  H      -4.880655     -3.694893      1.099546
  H      -2.234227     -5.164282      1.539639
  H      -3.491958     -5.621459      0.358665
  C       1.237098      0.361733      3.848193
  C      -0.021286     -0.508347      3.791653
  C      -0.070494     -1.574886      2.676331
  C       0.024708     -0.908177      1.296602
  C       1.132399     -2.527180      2.811273
  C      -1.326621     -2.493710      2.772545
  C      -2.809251     -2.017609      2.934352
  C      -3.067841     -1.483364      4.363364
  C      -3.191071     -0.901604      1.941680
  C      -8.310458     -3.203890      0.225707
  C      -8.082851     -4.056622      1.474600
  C      -9.334409     -4.593024      2.191267
  C     -10.227401     -3.433935      2.664540
  C     -10.169690     -5.434858      1.211290
  C      -8.957017     -5.569612      3.353343
  C      -7.804606     -5.351072      4.387295
  C      -7.859590     -6.543845      5.370773
  C      -8.122050     -4.113598      5.238085
  C       1.853339     -2.630262      7.893325
  C       0.684870     -3.183273      7.076014
  C       0.532737     -4.726996      7.028915
  C       0.280093     -5.279537      8.438064
  C       1.848291     -5.340269      6.508317
  C      -0.540836     -5.155603      5.970893
  C      -2.083116     -5.101125      6.191664
  C      -2.450211     -3.717060      6.757788
  C      -2.539127     -6.272547      7.087031
  H       1.376889      0.947880      2.929721
  H       1.164713      1.074756      4.682115
  H       2.145274     -0.235444      4.007504
  H      -0.136348     -1.010575      4.763314
  H      -0.896078      0.151776      3.688204
  H      -0.089176     -1.661162      0.502233
  H      -0.743157     -0.139965      1.145437
  H       1.003877     -0.426962      1.160107
  H       1.140220     -3.019407      3.793791
  H       2.088432     -1.999485      2.688056
  H       1.085141     -3.313505      2.042789
  H      -1.298751     -3.114270      1.861694
  H      -1.181055     -3.191811      3.611195
  H      -3.661972     -0.556555      4.359570
  H      -2.155777     -1.288726      4.931463
  H      -3.649113     -2.281931      4.858590
  H      -4.259174     -0.656048      2.054527
  H      -2.616716      0.006971      2.165992
  H      -3.006409     -1.151735      0.889029
  H      -7.343289     -2.890842     -0.191532
  H      -8.840582     -3.753428     -0.561406
  H      -8.883415     -2.292460      0.440506
  H      -7.489711     -3.486187      2.194608
  H      -7.454343     -4.915634      1.208841
  H     -10.625754     -2.876784      1.805025
  H     -11.084895     -3.821669      3.231099
  H      -9.702027     -2.712209      3.298738
  H     -11.008958     -5.919716      1.729104
  H      -9.556572     -6.226094      0.755503
  H     -10.590812     -4.816877      0.406087
  H      -8.812894     -6.555338      2.889468
  H      -9.869664     -5.689783      3.958743
  H      -7.108022     -6.394962      6.158976
  H      -7.670785     -7.510139      4.885857
  H      -8.853048     -6.597234      5.838697
  H      -8.961547     -4.355188      5.906532
  H      -7.260330     -3.828080      5.854931
  H      -8.456074     -3.263142      4.634613
  H       1.807317     -2.944915      8.946126
  H       2.827298     -2.940488      7.491704
  H       1.832069     -1.531359      7.878681
  H       0.779172     -2.820566      6.038380
  H      -0.240448     -2.740433      7.465989
  H       0.176120     -6.374308      8.423283
  H      -0.623714     -4.851534      8.894159
  H       1.126066     -5.045555      9.101426
  H       1.778177     -6.438326      6.493480
  H       2.703108     -5.075224      7.144350
  H       2.061164     -5.000865      5.483799
  H      -0.281539     -6.188244      5.700205
  H      -0.330783     -4.543065      5.078493
  H      -2.089506     -3.610170      7.792071
  H      -1.887395     -3.050403      6.098217
  H      -4.013134     -4.539972      7.289196
  H      -3.624618     -6.266601      7.256542
  H      -2.321889     -7.221722      6.578438
  H      -2.038560     -6.294200      8.059404
  N      -6.019122     -2.375253      3.894195
  H      -5.490372     -1.736735      4.481962
  H      -6.981159     -2.342001      4.221253
  H      -6.005656     -1.980968      2.955835
  N      -4.971394     -3.821623      6.008999
  N      -3.861019     -3.542316      7.080437
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.465783728529
  N      -3.618895     -3.234725      2.778336
  C      -3.791561     -3.711703      1.413076
  C      -3.298126     -5.153076      1.333532
  N      -3.994723     -5.911529      2.387219
  C      -5.240550     -6.504142      1.899125
  C      -6.209761     -6.629983      3.044388
  N      -6.402483     -5.325891      3.747571
  Mo     -4.669419     -4.360833      4.281067
  N      -2.818960     -5.191930      4.878836
  C      -2.147229     -6.117936      3.963965
  C      -3.135203     -6.858538      3.093927
  H      -1.607599     -6.906019      4.516056
  H      -1.382623     -5.610004      3.343405
  H      -3.776566     -7.452379      3.763232
  H      -2.627660     -7.552087      2.392910
  H      -7.155267     -7.020303      2.645778
  H      -5.843472     -7.401422      3.745914
  H      -5.644965     -5.837163      1.126689
  H      -5.060424     -7.493892      1.432958
  H      -3.223934     -3.107957      0.687932
  H      -4.851721     -3.679070      1.077877
  H      -2.219861     -5.171486      1.531505
  H      -3.476525     -5.615123      0.343825
  C       1.246952      0.374863      3.861152
  C      -0.013458     -0.491259      3.795537
  C      -0.055068     -1.562256      2.684679
  C       0.046631     -0.901176      1.302935
  C       1.147720     -2.512843      2.829723
  C      -1.311095     -2.480971      2.778180
  C      -2.795736     -2.005823      2.923758
  C      -3.069292     -1.457158      4.344734
  C      -3.171754     -0.900131      1.917882
  C      -8.339206     -3.213425      0.238761
  C      -8.100028     -4.065255      1.485928
  C      -9.344148     -4.601628      2.215792
  C     -10.232599     -3.442434      2.696118
  C     -10.188238     -5.446073      1.245743
  C      -8.954941     -5.574468      3.377136
  C      -7.789163     -5.356740      4.396596
  C      -7.833053     -6.555020      5.375044
  C      -8.100333     -4.123908      5.256486
  C       1.840031     -2.637097      7.892696
  C       0.677524     -3.192510      7.067720
  C       0.519175     -4.736287      7.032542
  C       0.252998     -5.275991      8.444141
  C       1.836551     -5.359599      6.527200
  C      -0.548956     -5.169903      5.970660
  C      -2.092297     -5.107809      6.183508
  C      -2.457247     -3.718466      6.737982
  C      -2.558616     -6.271957      7.082422
  H       1.401152      0.951492      2.939113
  H       1.166396      1.095935      4.687143
  H       2.150606     -0.223915      4.038366
  H      -0.140417     -0.988077      4.768358
  H      -0.885005      0.170797      3.679037
  H      -0.062571     -1.657150      0.510791
  H      -0.720706     -0.134146      1.144495
  H       1.026173     -0.419935      1.169785
  H       1.152600     -2.999536      3.814942
  H       2.103885     -1.985512      2.707343
  H       1.103231     -3.303217      2.065367
  H      -1.276608     -3.109460      1.872969
  H      -1.171523     -3.171989      3.623489
  H      -3.675146     -0.538067      4.322753
  H      -2.164453     -1.243565      4.917639
  H      -3.648640     -2.253901      4.844897
  H      -4.244862     -0.667689      2.009015
  H      -2.613028      0.016591      2.149109
  H      -2.963847     -1.151976      0.870007
  H      -7.376329     -2.895441     -0.185457
  H      -8.871309     -3.766157     -0.544820
  H      -8.914921     -2.304875      0.456943
  H      -7.500870     -3.494520      2.200446
  H      -7.474647     -4.923933      1.213703
  H     -10.636356     -2.883599      1.840348
  H     -11.086409     -3.830317      3.268200
  H      -9.701862     -2.721987      3.327257
  H     -11.020869     -5.932194      1.773126
  H      -9.578647     -6.236339      0.784269
  H     -10.618462     -4.829499      0.444287
  H      -8.821894     -6.563334      2.916726
  H      -9.859866     -5.687925      3.995486
  H      -7.077269     -6.407754      6.158498
  H      -7.643380     -7.517577      4.884080
  H      -8.822359     -6.615733      5.849377
  H      -8.927126     -4.373858      5.937660
  H      -7.231170     -3.834307      5.861313
  H      -8.450234     -3.273340      4.662391
  H       1.779982     -2.939712      8.948393
  H       2.817238     -2.956804      7.505837
  H       1.824665     -1.538131      7.866452
  H       0.784513     -2.839826      6.027822
  H      -0.249840     -2.741940      7.444200
  H       0.144667     -6.370679      8.436881
  H      -0.653119     -4.840884      8.889963
  H       1.094932     -5.039956      9.112566
  H       1.762132     -6.457640      6.521522
  H       2.687681     -5.091744      7.167593
  H       2.058910     -5.031077      5.501144
  H      -0.293922     -6.206476      5.710663
  H      -0.329656     -4.567527      5.073424
  H      -2.089755     -3.607928      7.769935
  H      -1.891319     -3.062909      6.070196
  H      -4.037394     -4.524837      7.307656
  H      -3.646047     -6.259944      7.243588
  H      -2.342121     -7.224913      6.579874
  H      -2.064837     -6.291543      8.059214
  N      -6.028603     -2.377368      3.853715
  H      -5.495275     -1.722091      4.419123
  H      -6.988113     -2.337427      4.187721
  H      -6.024119     -2.003939      2.906919
  N      -4.947352     -3.790399      5.986980
  N      -3.863590     -3.531973      7.067817
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.470578216790
  N      -3.598057     -3.225464      2.772459
  C      -3.764667     -3.699960      1.405422
  C      -3.282452     -5.145257      1.324436
  N      -3.988582     -5.903474      2.372146
  C      -5.239184     -6.481452      1.879347
  C      -6.208916     -6.616875      3.023945
  N      -6.392515     -5.323548      3.747215
  Mo     -4.655083     -4.350055      4.270088
  N      -2.822066     -5.203921      4.872120
  C      -2.151878     -6.133277      3.960199
  C      -3.139559     -6.860732      3.078452
  H      -1.623256     -6.927040      4.515044
  H      -1.378129     -5.630393      3.346774
  H      -3.789582     -7.456520      3.737390
  H      -2.630632     -7.551350      2.375573
  H      -7.157375     -6.993004      2.618650
  H      -5.849362     -7.403133      3.712726
  H      -5.640607     -5.800945      1.117068
  H      -5.066087     -7.465461      1.398417
  H      -3.186007     -3.100096      0.685940
  H      -4.821790     -3.657264      1.061087
  H      -2.205025     -5.172825      1.526768
  H      -3.460331     -5.601964      0.332116
  C       1.260995      0.396266      3.861864
  C      -0.000387     -0.468095      3.794271
  C      -0.039318     -1.542894      2.687133
  C       0.061774     -0.886133      1.303625
  C       1.164760     -2.490852      2.835316
  C      -1.293823     -2.463237      2.783243
  C      -2.780134     -1.990466      2.918801
  C      -3.064281     -1.432182      4.333775
  C      -3.153545     -0.892126      1.904491
  C      -8.379401     -3.242188      0.235701
  C      -8.123257     -4.085077      1.485557
  C      -9.356959     -4.617308      2.234280
  C     -10.241666     -3.455695      2.715805
  C     -10.210547     -5.471533      1.281487
  C      -8.952160     -5.578530      3.400050
  C      -7.773855     -5.354559      4.404944
  C      -7.806920     -6.551894      5.385237
  C      -8.079811     -4.120479      5.264602
  C       1.829315     -2.655053      7.899200
  C       0.671417     -3.210652      7.067225
  C       0.506233     -4.754028      7.040670
  C       0.228698     -5.284057      8.453747
  C       1.824644     -5.386278      6.547853
  C      -0.557864     -5.189305      5.974912
  C      -2.102409     -5.117792      6.179223
  C      -2.463269     -3.723832      6.726136
  C      -2.581242     -6.276844      7.077696
  H       1.422818      0.964717      2.936369
  H       1.176538      1.124293      4.681271
  H       2.161975     -0.202705      4.050302
  H      -0.132168     -0.960700      4.768214
  H      -0.870431      0.194348      3.670987
  H      -0.046129     -1.644578      0.513649
  H      -0.706230     -0.120655      1.142604
  H       1.040676     -0.404004      1.169407
  H       1.171760     -2.972930      3.822551
  H       2.119965     -1.962747      2.709715
  H       1.120157     -3.284691      2.074579
  H      -1.255278     -3.099489      1.883568
  H      -1.155912     -3.147065      3.634463
  H      -3.678380     -0.518917      4.298758
  H      -2.164632     -1.204762      4.909510
  H      -3.642578     -2.227205      4.837614
  H      -4.230392     -0.672022      1.979531
  H      -2.608457      0.031372      2.141633
  H      -2.927984     -1.143427      0.860461
  H      -7.422845     -2.922134     -0.200261
  H      -8.916146     -3.802656     -0.539060
  H      -8.957601     -2.335185      0.453408
  H      -7.516649     -3.509650      2.189211
  H      -7.500597     -4.944806      1.210872
  H     -10.654240     -2.901573      1.861109
  H     -11.089489     -3.840868      3.297974
  H      -9.705313     -2.731665      3.337915
  H     -11.035015     -5.955561      1.822682
  H      -9.604238     -6.263775      0.819012
  H     -10.652246     -4.862280      0.480489
  H      -8.827293     -6.572727      2.948664
  H      -9.849100     -5.683452      4.031140
  H      -7.047272     -6.401490      6.164404
  H      -7.615247     -7.513663      4.893852
  H      -8.793073     -6.616989      5.864989
  H      -8.897474     -4.371762      5.956076
  H      -7.204357     -3.825211      5.858453
  H      -8.440325     -3.273485      4.673501
  H       1.756724     -2.947925      8.956855
  H       2.808860     -2.983691      7.524992
  H       1.820348     -1.556198      7.863874
  H       0.789547     -2.865765      6.025925
  H      -0.257165     -2.753017      7.432431
  H       0.116180     -6.378328      8.451776
  H      -0.678777     -4.843126      8.891638
  H       1.067348     -5.047365      9.126257
  H       1.745700     -6.484016      6.548813
  H       2.672454     -5.117328      7.192469
  H       2.055985     -5.066353      5.521098
  H      -0.308577     -6.229598      5.723279
  H      -0.328703     -4.595448      5.074435
  H      -2.089683     -3.612654      7.755963
  H      -1.894698     -3.076658      6.052552
  H      -4.060327     -4.512346      7.325116
  H      -3.669924     -6.260577      7.225260
  H      -2.362167     -7.232154      6.581855
  H      -2.099544     -6.294830      8.059822
  N      -6.031264     -2.373206      3.822998
  H      -5.493046     -1.705485      4.369979
  H      -6.988418     -2.326763      4.164215
  H      -6.034272     -2.016607      2.869379
  N      -4.924807     -3.762908      5.970308
  N      -3.866671     -3.524913      7.060696
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.475738030803
  N      -3.576999     -3.218655      2.763261
  C      -3.734688     -3.691770      1.394505
  C      -3.266554     -5.141847      1.313832
  N      -3.985374     -5.898096      2.354457
  C      -5.241208     -6.458032      1.854878
  C      -6.212671     -6.604227      2.997343
  N      -6.384736     -5.324855      3.745081
  Mo     -4.642916     -4.340919      4.254585
  N      -2.830049     -5.218221      4.862527
  C      -2.162512     -6.153792      3.955531
  C      -3.150079     -6.867345      3.061511
  H      -1.647007     -6.953085      4.514991
  H      -1.378179     -5.658844      3.348915
  H      -3.810705     -7.463884      3.708886
  H      -2.639889     -7.555928      2.357594
  H      -7.164776     -6.961892      2.583484
  H      -5.862585     -7.408563      3.670493
  H      -5.637959     -5.761821      1.104160
  H      -5.076400     -7.435126      1.356975
  H      -3.141982     -3.097689      0.681779
  H      -4.787600     -3.636761      1.038064
  H      -2.190482     -5.180676      1.522547
  H      -3.442839     -5.593390      0.318759
  C       1.272145      0.416252      3.866585
  C       0.010126     -0.446421      3.794976
  C      -0.022381     -1.527626      2.693922
  C       0.083227     -0.879055      1.306707
  C       1.182148     -2.473355      2.852846
  C      -1.275965     -2.448473      2.791424
  C      -2.764645     -1.977584      2.910521
  C      -3.062631     -1.407008      4.317670
  C      -3.132303     -0.888744      1.883748
  C      -8.400721     -3.256561      0.252413
  C      -8.135855     -4.099582      1.500224
  C      -9.363896     -4.629496      2.260493
  C     -10.243657     -3.466601      2.746970
  C     -10.226006     -5.486329      1.317565
  C      -8.949064     -5.585744      3.426774
  C      -7.757656     -5.360846      4.415763
  C      -7.776996     -6.563480      5.390981
  C      -8.056874     -4.130651      5.283196
  C       1.812835     -2.663561      7.897033
  C       0.660502     -3.221219      7.058022
  C       0.488574     -4.764336      7.042758
  C       0.198746     -5.282709      8.457643
  C       1.808042     -5.405948      6.564282
  C      -0.571044     -5.203891      5.974145
  C      -2.116551     -5.125839      6.171473
  C      -2.474322     -3.727768      6.709720
  C      -2.605266     -6.277902      7.072853
  H       1.444880      0.974087      2.936588
  H       1.180954      1.153293      4.677193
  H       2.169745     -0.182512      4.070979
  H      -0.129411     -0.933077      4.771042
  H      -0.858151      0.216202      3.660668
  H      -0.021189     -1.642032      0.520512
  H      -0.684625     -0.114860      1.138485
  H       1.062322     -0.397199      1.173188
  H       1.186952     -2.948026      3.843952
  H       2.137193     -1.945402      2.725996
  H       1.140228     -3.272884      2.097851
  H      -1.230193     -3.096310      1.900074
  H      -1.141978     -3.121118      3.652364
  H      -3.685189     -0.500105      4.266832
  H      -2.169104     -1.164119      4.896900
  H      -3.639600     -2.199478      4.826197
  H      -4.212833     -0.680670      1.939612
  H      -2.601644      0.042255      2.125385
  H      -2.886327     -1.142452      0.844776
  H      -7.447630     -2.933824     -0.189584
  H      -8.940492     -3.817985     -0.519707
  H      -8.979484     -2.351407      0.474046
  H      -7.523089     -3.525507      2.199834
  H      -7.517049     -4.959884      1.219261
  H     -10.661811     -2.912403      1.894935
  H     -11.087637     -3.850374      3.335750
  H      -9.701629     -2.743136      3.364705
  H     -11.045520     -5.968669      1.867892
  H      -9.623898     -6.279601      0.852047
  H     -10.674470     -4.879457      0.518363
  H      -8.834977     -6.583467      2.980820
  H      -9.837890     -5.682692      4.070348
  H      -7.012880     -6.412673      6.165397
  H      -7.582126     -7.521571      4.892753
  H      -8.759354     -6.638326      5.877579
  H      -8.864619     -4.387565      5.984213
  H      -7.175501     -3.834148      5.867548
  H      -8.427235     -3.282314      4.699646
  H       1.726569     -2.944500      8.956915
  H       2.794877     -3.001714      7.537498
  H       1.810433     -1.564848      7.850470
  H       0.790547     -2.886087      6.014908
  H      -0.269491     -2.756082      7.410137
  H       0.080849     -6.376758      8.462032
  H      -0.709894     -4.834567      8.886526
  H       1.034203     -5.045218      9.134424
  H       1.724545     -6.503624      6.572274
  H       2.652087     -5.135533      7.213731
  H       2.048838     -5.094656      5.536996
  H      -0.325906     -6.247594      5.731955
  H      -0.333970     -4.619404      5.069465
  H      -2.092387     -3.614261      7.736586
  H      -1.907071     -3.088129      6.027967
  H      -4.088517     -4.497367      7.341045
  H      -3.695859     -6.255634      7.210791
  H      -2.385828     -7.236959      6.583520
  H      -2.131213     -6.292775      8.059722
  N      -6.038091     -2.372409      3.783935
  H      -5.493980     -1.690114      4.307463
  H      -6.991631     -2.318010      4.134700
  H      -6.051121     -2.037616      2.822485
  N      -4.903052     -3.735643      5.948359
  N      -3.874253     -3.517383      7.048616
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.480078129827
  N      -3.556268     -3.206164      2.758891
  C      -3.706245     -3.676945      1.388521
  C      -3.250992     -5.131044      1.306414
  N      -3.980869     -5.886527      2.339972
  C      -5.241221     -6.430092      1.834553
  C      -6.214029     -6.586903      2.975285
  N      -6.376007     -5.320491      3.744595
  Mo     -4.630249     -4.328909      4.243117
  N      -2.836535     -5.229642      4.855937
  C      -2.171073     -6.169084      3.952285
  C      -3.157998     -6.867779      3.045790
  H      -1.667976     -6.974426      4.514600
  H      -1.376982     -5.680559      3.353186
  H      -3.828232     -7.465940      3.681431
  H      -2.646622     -7.553286      2.339769
  H      -7.168935     -6.927774      2.553795
  H      -5.872358     -7.407164      3.633680
  H      -5.633904     -5.719537      1.095107
  H      -5.083835     -7.400346      1.320893
  H      -3.101202     -3.087690      0.682235
  H      -4.755201     -3.610372      1.021677
  H      -2.176226     -5.180368      1.520414
  H      -3.426059     -5.576820      0.308479
  C       1.286947      0.440705      3.865456
  C       0.024655     -0.421509      3.794056
  C      -0.005504     -1.506871      2.697054
  C       0.099534     -0.863401      1.307581
  C       1.200191     -2.450282      2.859986
  C      -1.257529     -2.429230      2.798525
  C      -2.747707     -1.960589      2.907740
  C      -3.054640     -1.382518      4.309368
  C      -3.112866     -0.877602      1.874211
  C      -8.440130     -3.299537      0.244155
  C      -8.158787     -4.129501      1.497152
  C      -9.376534     -4.649706      2.278428
  C     -10.250588     -3.481095      2.761453
  C     -10.249369     -5.518655      1.357191
  C      -8.947043     -5.589973      3.452547
  C      -7.742789     -5.356127      4.424986
  C      -7.749828     -6.554983      5.404913
  C      -8.036500     -4.122265      5.288603
  C       1.802023     -2.685129      7.904722
  C       0.652908     -3.240872      7.059331
  C       0.474592     -4.783333      7.048328
  C       0.176367     -5.296612      8.463516
  C       1.794267     -5.431847      6.578579
  C      -0.582612     -5.221495      5.976216
  C      -2.129056     -5.135640      6.167043
  C      -2.482407     -3.734517      6.701020
  C      -2.628140     -6.283335      7.067810
  H       1.465253      0.990562      2.931949
  H       1.192548      1.184426      4.669451
  H       2.182718     -0.157224      4.079519
  H      -0.117405     -0.904342      4.771453
  H      -0.843137      0.240450      3.654414
  H      -0.004311     -1.629209      0.524080
  H      -0.668717     -0.100379      1.136765
  H       1.078334     -0.381381      1.172285
  H       1.206086     -2.920217      3.853278
  H       2.154564     -1.921760      2.730337
  H       1.158663     -3.253399      2.108865
  H      -1.207390     -3.086307      1.914233
  H      -1.124399     -3.092731      3.666630
  H      -3.682681     -0.480046      4.247945
  H      -2.165224     -1.129063      4.890511
  H      -3.631216     -2.172798      4.821018
  H      -4.195835     -0.679967      1.917316
  H      -2.593621      0.058843      2.119997
  H      -2.853008     -1.130756      0.838894
  H      -7.493205     -2.978437     -0.211080
  H      -8.986243     -3.869955     -0.516800
  H      -9.019639     -2.394007      0.462746
  H      -7.537119     -3.549721      2.183359
  H      -7.544255     -4.993083      1.216777
  H     -10.678204     -2.935223      1.908657
  H     -11.087901     -3.858253      3.363185
  H      -9.701579     -2.752077      3.366070
  H     -11.061314     -5.994274      1.923411
  H      -9.652005     -6.317305      0.894669
  H     -10.708346     -4.922188      0.555946
  H      -8.842008     -6.594791      3.020564
  H      -9.827240     -5.674335      4.108946
  H      -6.979665     -6.400538      6.171966
  H      -7.555837     -7.513281      4.908154
  H      -8.726941     -6.631701      5.899862
  H      -8.837820     -4.376741      5.997789
  H      -7.149888     -3.821210      5.863406
  H      -8.412801     -3.277726      4.704909
  H       1.705681     -2.959277      8.965692
  H       2.785258     -3.030926      7.555077
  H       1.805712     -1.586599      7.852355
  H       0.791467     -2.910625      6.015580
  H      -0.277379     -2.770064      7.403350
  H       0.054013     -6.390085      8.469692
  H      -0.732399     -4.843761      8.887580
  H       1.009824     -5.060933      9.143648
  H       1.706552     -6.529186      6.588563
  H       2.635387     -5.163068      7.232892
  H       2.043024     -5.124626      5.551905
  H      -0.342895     -6.267781      5.738709
  H      -0.338003     -4.642531      5.069903
  H      -2.093409     -3.621950      7.725367
  H      -1.916226     -3.099516      6.014106
  H      -4.112989     -4.484999      7.355405
  H      -3.719758     -6.257070      7.193390
  H      -2.406017     -7.244541      6.584650
  H      -2.164805     -6.296107      8.059501
  N      -6.037466     -2.364275      3.755127
  H      -5.488166     -1.672148      4.261193
  H      -6.988255     -2.302912      4.113509
  H      -6.057910     -2.045547      2.787934
  N      -4.882789     -3.711541      5.932576
  N      -3.880357     -3.512203      7.042048
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.484980174088
  N      -3.535682     -3.197426      2.750351
  C      -3.675720     -3.667812      1.378908
  C      -3.235567     -5.126528      1.297663
  N      -3.978990     -5.879230      2.323612
  C      -5.244294     -6.403174      1.811021
  C      -6.219387     -6.572210      2.948692
  N      -6.368975     -5.322048      3.743386
  Mo     -4.619662     -4.319468      4.226665
  N      -2.848069     -5.243923      4.846914
  C      -2.185103     -6.189678      3.948865
  C      -3.171046     -6.873503      3.029273
  H      -1.696011     -7.000469      4.515959
  H      -1.380189     -5.709630      3.357013
  H      -3.852284     -7.472643      3.651828
  H      -2.657996     -7.556279      2.321881
  H      -7.177442     -6.892409      2.517879
  H      -5.888680     -7.411201      3.589377
  H      -5.631740     -5.675563      1.085364
  H      -5.095628     -7.364913      1.278784
  H      -3.056083     -3.085586      0.679512
  H      -4.719672     -3.588139      0.999370
  H      -2.162644     -5.187890      1.518567
  H      -3.408470     -5.567249      0.296992
  C       1.296901      0.462039      3.869095
  C       0.035037     -0.400136      3.794617
  C       0.012045     -1.492007      2.703863
  C       0.122457     -0.857056      1.310613
  C       1.218029     -2.433213      2.878901
  C      -1.239311     -2.414582      2.806527
  C      -2.731353     -1.947326      2.900239
  C      -3.050438     -1.357671      4.294090
  C      -3.090927     -0.872753      1.855638
  C      -8.458080     -3.320899      0.258831
  C      -8.168667     -4.150848      1.509816
  C      -9.381214     -4.664415      2.304627
  C     -10.247427     -3.491422      2.790339
  C     -10.264585     -5.536313      1.396070
  C      -8.943608     -5.597982      3.481212
  C      -7.726506     -5.361559      4.437138
  C      -7.719312     -6.563657      5.413873
  C      -8.013001     -4.129322      5.305411
  C       1.783318     -2.695119      7.905782
  C       0.639285     -3.250879      7.053092
  C       0.455803     -4.792969      7.047652
  C       0.149586     -5.300463      8.463396
  C       1.775904     -5.447518      6.586707
  C      -0.598793     -5.232320      5.973231
  C      -2.146017     -5.143386      6.159639
  C      -2.496699     -3.740281      6.688539
  C      -2.651955     -6.285621      7.062865
  H       1.484722      1.001488      2.931268
  H       1.195507      1.214428      4.664116
  H       2.190064     -0.134243      4.098347
  H      -0.113494     -0.877436      4.774222
  H      -0.831899      0.260786      3.644570
  H       0.021822     -1.627423      0.531083
  H      -0.645267     -0.095013      1.132370
  H       1.101827     -0.375988      1.176138
  H       1.220081     -2.895876      3.875996
  H       2.172471     -1.904878      2.749294
  H       1.180266     -3.241855      2.133502
  H      -1.182392     -3.082698      1.930933
  H      -1.109594     -3.067131      3.683650
  H      -3.684364     -0.460257      4.218320
  H      -2.166238     -1.091387      4.877783
  H      -3.626254     -2.144461      4.810729
  H      -4.176344     -0.685217      1.883151
  H      -2.583731      0.070027      2.103699
  H      -2.814540     -1.128787      0.825175
  H      -7.514546     -3.000627     -0.204359
  H      -9.010417     -3.890949     -0.497831
  H      -9.034705     -2.415125      0.481631
  H      -7.537779     -3.573858      2.190269
  H      -7.561450     -5.017204      1.223140
  H     -10.681130     -2.947363      1.939437
  H     -11.080305     -3.863765      3.401415
  H      -9.690458     -2.762139      3.387334
  H     -11.072690     -6.006281      1.972862
  H      -9.673420     -6.339022      0.933063
  H     -10.728872     -4.943611      0.594987
  H      -8.849827     -6.607742      3.057682
  H      -9.815778     -5.671552      4.149845
  H      -6.944303     -6.406924      6.176131
  H      -7.521537     -7.518873      4.910591
  H      -8.692938     -6.650331      5.916072
  H      -8.807269     -4.385684      6.021846
  H      -7.121462     -3.828149      5.872263
  H      -8.394293     -3.283563      4.726223
  H       1.675427     -2.961292      8.967772
  H       2.768258     -3.048083      7.568238
  H       1.792461     -1.596785      7.846324
  H       0.787340     -2.926305      6.008762
  H      -0.291923     -2.775012      7.387328
  H       0.022518     -6.393587      8.471684
  H      -0.759226     -4.842565      8.882576
  H       0.981324     -5.066263      9.146666
  H       1.684907     -6.544777      6.598836
  H       2.614069     -5.179446      7.245689
  H       2.031758     -5.144025      5.560442
  H      -0.361767     -6.280337      5.740120
  H      -0.349885     -4.658349      5.064751
  H      -2.098154     -3.627189      7.709338
  H      -1.936337     -3.107878      5.994544
  H      -4.144766     -4.470281      7.368679
  H      -3.744896     -6.255894      7.178232
  H      -2.426721     -7.249785      6.586949
  H      -2.197052     -6.293615      8.059110
  N      -6.042866     -2.361947      3.715410
  H      -5.487799     -1.656583      4.197314
  H      -6.989553     -2.292461      4.083937
  H      -6.074113     -2.066109      2.741092
  N      -4.863394     -3.687127      5.910573
  N      -3.892471     -3.507161      7.030832
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.497100011115
  N      -3.522360     -3.197426      2.745190
  C      -3.643039     -3.668864      1.378077
  C      -3.199901     -5.125014      1.301316
  N      -3.952874     -5.883716      2.314114
  C      -5.210684     -6.411727      1.788894
  C      -6.190964     -6.595297      2.920685
  N      -6.349571     -5.354520      3.710730
  Mo     -4.612248     -4.337654      4.194507
  N      -2.866828     -5.270195      4.851915
  C      -2.188015     -6.207916      3.962510
  C      -3.157299     -6.884025      3.022027
  H      -1.707088     -7.019799      4.534592
  H      -1.373814     -5.723133      3.385514
  H      -3.848764     -7.489503      3.626320
  H      -2.632537     -7.560334      2.316823
  H      -7.144719     -6.919815      2.483420
  H      -5.856798     -7.435562      3.558612
  H      -5.599088     -5.682153      1.064888
  H      -5.051398     -7.369470      1.252013
  H      -3.016760     -3.085062      0.685124
  H      -4.682791     -3.591360      0.986020
  H      -2.129317     -5.184789      1.534950
  H      -3.360465     -5.563744      0.297580
  C       1.284742      0.500236      3.843885
  C       0.030463     -0.373895      3.780726
  C       0.009854     -1.465376      2.688533
  C       0.103621     -0.828641      1.292382
  C       1.227311     -2.395319      2.853255
  C      -1.232813     -2.399207      2.801403
  C      -2.729210     -1.944731      2.900092
  C      -3.056323     -1.354039      4.291301
  C      -3.101130     -0.878922      1.849977
  C      -8.454451     -3.339970      0.259981
  C      -8.164887     -4.181155      1.503243
  C      -9.374973     -4.650584      2.333421
  C     -10.186920     -3.446010      2.840138
  C     -10.314359     -5.495749      1.452168
  C      -8.936715     -5.590650      3.504402
  C      -7.687926     -5.371084      4.424972
  C      -7.680617     -6.562144      5.416862
  C      -7.919947     -4.120879      5.282453
  C       1.757460     -2.709661      7.916939
  C       0.606376     -3.262736      7.072582
  C       0.424140     -4.805088      7.062647
  C       0.131033     -5.321257      8.477740
  C       1.741714     -5.453795      6.588129
  C      -0.637174     -5.242881      5.995194
  C      -2.186871     -5.165808      6.184121
  C      -2.537329     -3.763666      6.728541
  C      -2.689471     -6.311661      7.083317
  H       1.458825      1.041724      2.903343
  H       1.183672      1.251890      4.640229
  H       2.186179     -0.088176      4.064659
  H      -0.105307     -0.856059      4.762544
  H      -0.845054      0.278884      3.638870
  H       0.004049     -1.599481      0.512586
  H      -0.673275     -0.073012      1.120802
  H       1.077853     -0.338893      1.149562
  H       1.242315     -2.858404      3.851244
  H       2.175607     -1.857005      2.714876
  H       1.191401     -3.204476      2.107746
  H      -1.174822     -3.068002      1.925803
  H      -1.089578     -3.050449      3.678705
  H      -3.695872     -0.461334      4.208758
  H      -2.175376     -1.079600      4.876121
  H      -3.627836     -2.135560      4.813697
  H      -4.188341     -0.704396      1.876679
  H      -2.606015      0.072788      2.090633
  H      -2.823168     -1.141183      0.820814
  H      -7.508832     -3.054136     -0.226529
  H      -9.048417     -3.888488     -0.484186
  H      -8.991277     -2.411690      0.499081
  H      -7.493935     -3.627349      2.167733
  H      -7.597352     -5.071216      1.199184
  H     -10.626863     -2.889868      1.999559
  H     -11.014993     -3.786108      3.479194
  H      -9.584240     -2.734519      3.418485
  H     -11.123296     -5.934397      2.055317
  H      -9.764647     -6.321795      0.975895
  H     -10.779767     -4.890644      0.660871
  H      -8.883027     -6.607704      3.088484
  H      -9.792158     -5.633957      4.199258
  H      -6.882487     -6.412877      6.158339
  H      -7.514091     -7.525908      4.917573
  H      -8.642885     -6.625732      5.946008
  H      -8.702261     -4.345725      6.021759
  H      -7.005962     -3.836742      5.820992
  H      -8.290562     -3.271319      4.699832
  H       1.658641     -2.979868      8.978476
  H       2.739733     -3.060588      7.570034
  H       1.765258     -1.611002      7.861683
  H       0.745043     -2.934295      6.028629
  H      -0.321634     -2.788712      7.416477
  H       0.005677     -6.414302      8.480260
  H      -0.773698     -4.868674      8.908713
  H       0.968448     -5.089375      9.153010
  H       1.653520     -6.551059      6.594860
  H       2.583492     -5.186169      7.242068
  H       1.989926     -5.143607      5.561223
  H      -0.396760     -6.289122      5.756653
  H      -0.395112     -4.665196      5.087437
  H      -2.107276     -3.648153      7.737857
  H      -2.020346     -3.107639      6.021660
  H      -4.222574     -4.488055      7.399472
  H      -3.784992     -6.284786      7.190330
  H      -2.455112     -7.275602      6.607908
  H      -2.239762     -6.316297      8.083833
  N      -6.038595     -2.387808      3.647247
  H      -5.497999     -1.672355      4.136995
  H      -6.996139     -2.326244      3.998753
  H      -6.047950     -2.104258      2.664662
  N      -4.876587     -3.721204      5.878205
  N      -3.983941     -3.545152      7.026641
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.506609754112
  N      -3.504463     -3.189871      2.746861
  C      -3.626217     -3.658541      1.384710
  C      -3.195435     -5.115672      1.304606
  N      -3.955892     -5.875022      2.309353
  C      -5.215272     -6.394837      1.780059
  C      -6.189207     -6.585552      2.915520
  N      -6.338519     -5.356283      3.702307
  Mo     -4.597643     -4.343775      4.172318
  N      -2.886325     -5.300698      4.851732
  C      -2.206171     -6.233883      3.963301
  C      -3.174656     -6.890826      3.009493
  H      -1.736545     -7.053621      4.532985
  H      -1.383097     -5.751131      3.395373
  H      -3.875719     -7.496681      3.601441
  H      -2.652473     -7.564597      2.299828
  H      -7.148577     -6.905092      2.482521
  H      -5.852862     -7.431720      3.545704
  H      -5.605385     -5.659340      1.062112
  H      -5.058646     -7.349123      1.236016
  H      -2.995686     -3.078359      0.691916
  H      -4.665343     -3.573127      0.991199
  H      -2.125607     -5.184671      1.540169
  H      -3.358102     -5.549169      0.298827
  C       1.281883      0.536032      3.815276
  C       0.036488     -0.351643      3.763369
  C       0.021588     -1.445600      2.671862
  C       0.100025     -0.808415      1.272595
  C       1.250601     -2.363137      2.828476
  C      -1.211481     -2.391676      2.795234
  C      -2.708623     -1.943674      2.904540
  C      -3.026727     -1.356879      4.297770
  C      -3.090812     -0.878959      1.855346
  C      -8.443609     -3.360839      0.261704
  C      -8.153887     -4.203039      1.504081
  C      -9.362453     -4.654878      2.349711
  C     -10.158980     -3.438478      2.858814
  C     -10.321015     -5.495236      1.481306
  C      -8.920444     -5.591646      3.521748
  C      -7.661719     -5.367285      4.430117
  C      -7.643511     -6.556252      5.425155
  C      -7.885426     -4.117144      5.289037
  C       1.723782     -2.710973      7.912488
  C       0.567343     -3.267761      7.078835
  C       0.390815     -4.810765      7.069482
  C       0.112279     -5.332895      8.485083
  C       1.707272     -5.453842      6.583933
  C      -0.676910     -5.251247      6.011676
  C      -2.230464     -5.194021      6.203757
  C      -2.604489     -3.798482      6.762533
  C      -2.718551     -6.344095      7.102164
  H       1.443032      1.077172      2.871205
  H       1.178807      1.288880      4.610722
  H       2.191753     -0.042612      4.030432
  H      -0.088729     -0.834995      4.747787
  H      -0.847767      0.291585      3.626465
  H       0.003389     -1.580535      0.493297
  H      -0.686220     -0.060406      1.106014
  H       1.068694     -0.309275      1.122427
  H       1.277452     -2.825139      3.827840
  H       2.192221     -1.814337      2.681720
  H       1.217964     -3.173647      2.083887
  H      -1.154003     -3.060140      1.919103
  H      -1.055285     -3.042550      3.671957
  H      -3.663743     -0.462265      4.218936
  H      -2.140615     -1.085819      4.876881
  H      -3.596616     -2.129125      4.829180
  H      -4.177978     -0.708284      1.888334
  H      -2.599030      0.076651      2.088622
  H      -2.819665     -1.146311      0.825412
  H      -7.495879     -3.088877     -0.232713
  H      -9.053704     -3.902255     -0.477446
  H      -8.965661     -2.422866      0.505581
  H      -7.467989     -3.656070      2.160884
  H      -7.600377     -5.103973      1.195440
  H     -10.603441     -2.883778      2.018969
  H     -10.983984     -3.764667      3.511391
  H      -9.540357     -2.728959      3.426288
  H     -11.129385     -5.920932      2.096941
  H      -9.785596     -6.331135      1.002680
  H     -10.787898     -4.889111      0.691531
  H      -8.873449     -6.612737      3.109881
  H      -9.768783     -5.628670      4.227291
  H      -6.835199     -6.406980      6.156995
  H      -7.482875     -7.519409      4.922160
  H      -8.598603     -6.620918      5.967822
  H      -8.661357     -4.341617      6.035255
  H      -6.967170     -3.832821      5.817013
  H      -8.261240     -3.267730      4.710157
  H       1.635261     -2.982162      8.974455
  H       2.704118     -3.057865      7.556960
  H       1.726972     -1.612326      7.857772
  H       0.695229     -2.938696      6.033933
  H      -0.358878     -2.796944      7.430930
  H      -0.009075     -6.425960      8.484363
  H      -0.789298     -4.887118      8.927210
  H       0.954965     -5.099760      9.151365
  H       1.622548     -6.550941      6.590202
  H       2.551961     -5.183256      7.231979
  H       1.949527     -5.142796      5.555596
  H      -0.429134     -6.295057      5.769790
  H      -0.444539     -4.669900      5.104171
  H      -2.157831     -3.663422      7.760270
  H      -2.150009     -3.107210      6.045478
  H      -4.256298     -4.528331      7.427730
  H      -3.815906     -6.329350      7.201585
  H      -2.466723     -7.307146      6.631190
  H      -2.272693     -6.336435      8.105708
  N      -5.994577     -2.374908      3.608478
  H      -5.453416     -1.661993      4.105541
  H      -6.957682     -2.305954      3.948593
  H      -5.981201     -2.101250      2.620276
  N      -4.849172     -3.763148      5.866013
  N      -4.012253     -3.615189      7.021450
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.513842826853
  N      -3.493978     -3.171211      2.755306
  C      -3.616841     -3.648398      1.397425
  C      -3.201275     -5.107956      1.324198
  N      -3.970510     -5.859090      2.327851
  C      -5.233096     -6.373000      1.796172
  C      -6.202146     -6.565871      2.934079
  N      -6.341854     -5.341825      3.715278
  Mo     -4.593462     -4.332290      4.162715
  N      -2.904453     -5.309687      4.861538
  C      -2.226766     -6.243603      3.976206
  C      -3.199500     -6.888395      3.020914
  H      -1.762351     -7.067385      4.544854
  H      -1.400127     -5.765899      3.408038
  H      -3.905459     -7.493208      3.607026
  H      -2.683065     -7.561097      2.306371
  H      -7.166681     -6.881172      2.504107
  H      -5.866643     -7.417711      3.558970
  H      -5.623939     -5.633978      1.082384
  H      -5.078585     -7.325138      1.247994
  H      -2.980896     -3.080393      0.699361
  H      -4.655175     -3.556084      0.999849
  H      -2.132567     -5.186694      1.562420
  H      -3.366440     -5.543520      0.319641
  C       1.295457      0.550646      3.816699
  C       0.050773     -0.338099      3.767912
  C       0.037261     -1.435065      2.678896
  C       0.118211     -0.801748      1.277182
  C       1.266555     -2.351833      2.839925
  C      -1.196294     -2.380971      2.805146
  C      -2.692901     -1.931062      2.912932
  C      -3.004857     -1.340676      4.304495
  C      -3.077461     -0.866223      1.861686
  C      -8.438930     -3.372493      0.259894
  C      -8.147413     -4.214808      1.501491
  C      -9.355387     -4.674799      2.344239
  C     -10.166421     -3.463020      2.843384
  C     -10.303406     -5.525627      1.474404
  C      -8.910379     -5.604044      3.521811
  C      -7.662178     -5.361846      4.442737
  C      -7.632958     -6.553222      5.435438
  C      -7.917006     -4.120782      5.306779
  C       1.717666     -2.712793      7.867007
  C       0.553844     -3.277421      7.049891
  C       0.381993     -4.820445      7.048655
  C       0.119609     -5.342345      8.467506
  C       1.693738     -5.462241      6.549816
  C      -0.696575     -5.261116      6.006485
  C      -2.248848     -5.205866      6.215300
  C      -2.611685     -3.816474      6.785222
  C      -2.729842     -6.352196      7.116823
  H       1.455124      1.089193      2.870764
  H       1.192418      1.305705      4.610065
  H       2.206159     -0.026695      4.032262
  H      -0.074511     -0.820868      4.752854
  H      -0.834108      0.304032      3.630122
  H       0.022401     -1.575915      0.499956
  H      -0.667238     -0.053827      1.107695
  H       1.087706     -0.304358      1.126761
  H       1.291752     -2.809895      3.841563
  H       2.207765     -1.802755      2.691461
  H       1.235395     -3.164966      2.098303
  H      -1.137244     -3.052583      1.931751
  H      -1.039352     -3.029329      3.684596
  H      -3.635145     -0.441325      4.224462
  H      -2.113577     -1.073269      4.878422
  H      -3.575153     -2.101593      4.849944
  H      -4.164346     -0.694587      1.897747
  H      -2.586129      0.091056      2.088001
  H      -2.811371     -1.140240      0.832526
  H      -7.490292     -3.094043     -0.229367
  H      -9.044708     -3.914377     -0.482416
  H      -8.966373     -2.437796      0.505562
  H      -7.466018     -3.664837      2.160214
  H      -7.588490     -5.112848      1.192765
  H     -10.613349     -2.919016      1.997921
  H     -10.990082     -3.791062      3.496662
  H      -9.556059     -2.744219      3.407376
  H     -11.111281     -5.954000      2.089049
  H      -9.760386     -6.359378      1.000674
  H     -10.770979     -4.925586      0.680528
  H      -8.844577     -6.625545      3.111020
  H      -9.762524     -5.651789      4.221835
  H      -6.829032     -6.395568      6.170236
  H      -7.456186     -7.511067      4.926677
  H      -8.588020     -6.635552      5.975795
  H      -8.698471     -4.362873      6.042422
  H      -7.011086     -3.824199      5.844833
  H      -8.300388     -3.274180      4.729072
  H       1.642518     -2.979943      8.931144
  H       2.694705     -3.057555      7.501688
  H       1.716383     -1.614492      7.807470
  H       0.667615     -2.953082      6.001562
  H      -0.370532     -2.807894      7.410328
  H      -0.001795     -6.435418      8.467615
  H      -0.777412     -4.897984      8.920381
  H       0.969939     -5.108520      9.123644
  H       1.610288     -6.559307      6.558314
  H       2.544924     -5.189116      7.187923
  H       1.925071     -5.151785      5.518769
  H      -0.451032     -6.304880      5.761894
  H      -0.476805     -4.679631      5.096477
  H      -2.143511     -3.667183      7.767340
  H      -2.205175     -3.106029      6.057500
  H      -4.307293     -4.525289      7.479680
  H      -3.826698     -6.334576      7.222055
  H      -2.480168     -7.317362      6.648664
  H      -2.275842     -6.337079      8.117074
  N      -5.965776     -2.349473      3.578236
  H      -5.426271     -1.637789      4.075682
  H      -6.930639     -2.273198      3.907026
  H      -5.933704     -2.092642      2.588229
  N      -4.834810     -3.780610      5.865833
  N      -4.065231     -3.645023      7.032730
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.519887660693
  N      -3.473845     -3.183479      2.740896
  C      -3.587378     -3.667618      1.382334
  C      -3.173883     -5.127129      1.315641
  N      -3.949180     -5.877138      2.317769
  C      -5.210457     -6.393909      1.777646
  C      -6.185080     -6.597622      2.909771
  N      -6.325181     -5.374202      3.695438
  Mo     -4.574395     -4.363934      4.128274
  N      -2.898379     -5.349097      4.847524
  C      -2.206989     -6.273633      3.964798
  C      -3.175610     -6.913612      3.002964
  H      -1.740793     -7.099058      4.530592
  H      -1.380291     -5.789965      3.401460
  H      -3.880315     -7.527890      3.579792
  H      -2.655994     -7.575859      2.281504
  H      -7.144642     -6.913733      2.471961
  H      -5.850340     -7.455734      3.527819
  H      -5.601107     -5.650969      1.068818
  H      -5.047179     -7.340198      1.222398
  H      -2.948153     -3.105254      0.682365
  H      -4.623903     -3.576483      0.976512
  H      -2.106681     -5.207085      1.560437
  H      -3.333804     -5.565023      0.311316
  C       1.290213      0.588271      3.773806
  C       0.052614     -0.310587      3.737913
  C       0.045081     -1.419070      2.660671
  C       0.119612     -0.799452      1.253307
  C       1.281755     -2.323825      2.829680
  C      -1.181212     -2.374225      2.796324
  C      -2.682180     -1.938147      2.902002
  C      -3.000007     -1.345479      4.292370
  C      -3.077778     -0.877599      1.848676
  C      -8.453422     -3.352217      0.281571
  C      -8.158183     -4.214916      1.508095
  C      -9.355798     -4.638982      2.382129
  C     -10.112159     -3.401439      2.901128
  C     -10.354203     -5.457530      1.539504
  C      -8.910009     -5.581841      3.548928
  C      -7.634399     -5.370413      4.442489
  C      -7.615337     -6.556658      5.443481
  C      -7.840520     -4.114783      5.299448
  C       1.623961     -2.677861      7.920188
  C       0.486103     -3.266269      7.083631
  C       0.351161     -4.812456      7.070981
  C       0.079593     -5.351982      8.481767
  C       1.684130     -5.421554      6.587663
  C      -0.702602     -5.265873      6.011075
  C      -2.257717     -5.248275      6.204617
  C      -2.650142     -3.881814      6.795699
  C      -2.722108     -6.417358      7.082380
  H       1.442920      1.117053      2.821783
  H       1.183425      1.351344      4.558692
  H       2.205800      0.020773      3.992944
  H      -0.066553     -0.783864      4.727020
  H      -0.837150      0.322799      3.595708
  H       0.028596     -1.582161      0.484365
  H      -0.671029     -0.059246      1.077457
  H       1.085454     -0.297327      1.096911
  H       1.311883     -2.770340      3.835822
  H       2.217721     -1.768613      2.673501
  H       1.256348     -3.144914      2.096980
  H      -1.115711     -3.051507      1.927805
  H      -1.017756     -3.014987      3.680102
  H      -3.633150     -0.448100      4.209161
  H      -2.109124     -1.070919      4.863835
  H      -3.564962     -2.104079      4.850703
  H      -4.166443     -0.716836      1.886105
  H      -2.596823      0.085691      2.070488
  H      -2.812427     -1.153600      0.820189
  H      -7.508820     -3.102735     -0.229214
  H      -9.097689     -3.863949     -0.447956
  H      -8.939335     -2.402582      0.549407
  H      -7.439705     -3.694744      2.151043
  H      -7.642246     -5.128218      1.177850
  H     -10.565886     -2.845596      2.067561
  H     -10.925123     -3.700539      3.579786
  H      -9.462607     -2.702402      3.443640
  H     -11.158478     -5.857713      2.176145
  H      -9.853053     -6.308465      1.052267
  H     -10.822448     -4.841994      0.758097
  H      -8.882710     -6.604508      3.140554
  H      -9.746716     -5.602958      4.267873
  H      -6.792740     -6.414082      6.159714
  H      -7.471782     -7.521218      4.937114
  H      -8.560088     -6.613910      6.004605
  H      -8.617757     -4.325914      6.048772
  H      -6.915772     -3.842329      5.819072
  H      -8.203379     -3.259525      4.718835
  H       1.540195     -2.952904      8.981899
  H       2.614161     -2.996940      7.567069
  H       1.597083     -1.579548      7.866467
  H       0.606137     -2.934299      6.038217
  H      -0.455178     -2.820873      7.432499
  H      -0.019410     -6.447540      8.470029
  H      -0.833853     -4.930768      8.925470
  H       0.915719     -5.106330      9.152907
  H       1.624402     -6.520397      6.586786
  H       2.519736     -5.134473      7.240617
  H       1.924356     -5.098178      5.562894
  H      -0.431639     -6.301254      5.757507
  H      -0.487413     -4.669744      5.109880
  H      -2.175989     -3.722479      7.771431
  H      -2.292700     -3.140149      6.074069
  H      -4.348152     -4.573457      7.507141
  H      -3.819378     -6.425473      7.174509
  H      -2.444334     -7.370281      6.606530
  H      -2.279280     -6.401966      8.087092
  N      -5.964835     -2.393895      3.528494
  H      -5.441399     -1.673472      4.026141
  H      -6.934139     -2.330709      3.845855
  H      -5.922622     -2.150442      2.538704
  N      -4.813690     -3.842328      5.840656
  N      -4.097589     -3.715122      7.016673
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.524321563692
  N      -3.467464     -3.163833      2.753062
  C      -3.578122     -3.647821      1.392788
  C      -3.178036     -5.110969      1.328421
  N      -3.961237     -5.856118      2.331946
  C      -5.224461     -6.367490      1.785147
  C      -6.200041     -6.580625      2.914829
  N      -6.334364     -5.359777      3.707022
  Mo     -4.572179     -4.358430      4.123413
  N      -2.906070     -5.360274      4.851584
  C      -2.212728     -6.279381      3.964463
  C      -3.187439     -6.907372      3.000398
  H      -1.744999     -7.109890      4.521864
  H      -1.387273     -5.793230      3.401091
  H      -3.891081     -7.529016      3.570445
  H      -2.673866     -7.558227      2.264838
  H      -7.159549     -6.890352      2.471728
  H      -5.869468     -7.447168      3.524268
  H      -5.614535     -5.615729      1.085081
  H      -5.057747     -7.306335      1.219381
  H      -2.932408     -3.092756      0.691998
  H      -4.612117     -3.547286      0.982185
  H      -2.112494     -5.200295      1.576744
  H      -3.338519     -5.548513      0.324377
  C       1.308162      0.605347      3.751215
  C       0.070625     -0.294061      3.730869
  C       0.051857     -1.405932      2.657345
  C       0.114436     -0.792069      1.247384
  C       1.288649     -2.311357      2.821028
  C      -1.174496     -2.358890      2.804672
  C      -2.674559     -1.921865      2.917666
  C      -2.987203     -1.327773      4.310467
  C      -3.073685     -0.859994      1.866716
  C      -8.436513     -3.405645      0.257564
  C      -8.152914     -4.259218      1.493571
  C      -9.354091     -4.656942      2.375309
  C     -10.102990     -3.404470      2.868421
  C     -10.357888     -5.484679      1.548802
  C      -8.913140     -5.580213      3.558773
  C      -7.641150     -5.354484      4.455077
  C      -7.619809     -6.533460      5.463577
  C      -7.853360     -4.092370      5.301539
  C       1.630151     -2.686928      7.912796
  C       0.485858     -3.271441      7.082450
  C       0.347716     -4.817719      7.069745
  C       0.085895     -5.360173      8.481552
  C       1.677813     -5.424479      6.577110
  C      -0.711338     -5.270162      6.012851
  C      -2.268461     -5.265609      6.206607
  C      -2.667076     -3.918595      6.827178
  C      -2.726903     -6.451366      7.066547
  H       1.450537      1.131228      2.796053
  H       1.209178      1.370861      4.534708
  H       2.226343      0.039111      3.962317
  H      -0.037609     -0.765294      4.722255
  H      -0.820788      0.338612      3.596354
  H       0.015136     -1.578017      0.482690
  H      -0.676897     -0.051353      1.075838
  H       1.079764     -0.292555      1.080079
  H       1.326061     -2.752419      3.829199
  H       2.223787     -1.757934      2.654271
  H       1.256764     -3.136251      2.092778
  H      -1.114347     -3.038633      1.937459
  H      -1.005534     -2.997210      3.688626
  H      -3.615030     -0.426553      4.230170
  H      -2.091431     -1.055807      4.876024
  H      -3.549749     -2.079357      4.881979
  H      -4.161783     -0.697484      1.911250
  H      -2.589836      0.103029      2.083717
  H      -2.817269     -1.139647      0.836707
  H      -7.487849     -3.174178     -0.254389
  H      -9.088169     -3.915004     -0.466866
  H      -8.908462     -2.446489      0.515627
  H      -7.426144     -3.742650      2.129219
  H      -7.650128     -5.183803      1.173516
  H     -10.557380     -2.866629      2.023594
  H     -10.914223     -3.683643      3.557553
  H      -9.448628     -2.695416      3.391458
  H     -11.166244     -5.865536      2.192094
  H      -9.863615     -6.349168      1.078865
  H     -10.820224     -4.880823      0.754740
  H      -8.880220     -6.608140      3.164922
  H      -9.753686     -5.592380      4.273549
  H      -6.796283     -6.383809      6.177362
  H      -7.473414     -7.500644      4.962849
  H      -8.563689     -6.590241      6.026210
  H      -8.636382     -4.296928      6.046331
  H      -6.930646     -3.817822      5.824167
  H      -8.208828     -3.239930      4.712720
  H       1.551419     -2.962572      8.974786
  H       2.617400     -3.009425      7.553900
  H       1.607080     -1.588456      7.859937
  H       0.600758     -2.940576      6.036059
  H      -0.451419     -2.822453      7.435439
  H      -0.015086     -6.455484      8.467380
  H      -0.823540     -4.939362      8.933453
  H       0.927386     -5.117670      9.147303
  H       1.618431     -6.523353      6.572698
  H       2.517582     -5.138808      7.225555
  H       1.910749     -5.096299      5.552055
  H      -0.437067     -6.302678      5.750388
  H      -0.504325     -4.667542      5.114050
  H      -2.186440     -3.765254      7.800359
  H      -2.340353     -3.148641      6.119865
  H      -4.391608     -4.593509      7.569009
  H      -3.824063     -6.467455      7.153794
  H      -2.438851     -7.396615      6.582058
  H      -2.288415     -6.443040      8.073201
  N      -5.962778     -2.384889      3.524430
  H      -5.443403     -1.661837      4.023911
  H      -6.935045     -2.325237      3.833855
  H      -5.912164     -2.150780      2.532366
  N      -4.797390     -3.873482      5.848824
  N      -4.113583     -3.766435      7.037252
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.527224228802
  N      -3.443699     -3.167232      2.736500
  C      -3.540696     -3.661812      1.375443
  C      -3.152301     -5.130012      1.325362
  N      -3.947104     -5.864635      2.333132
  C      -5.209932     -6.374940      1.778010
  C      -6.191640     -6.590075      2.903744
  N      -6.328625     -5.367586      3.699734
  Mo     -4.557533     -4.364474      4.101349
  N      -2.897281     -5.379100      4.848154
  C      -2.198530     -6.300503      3.963787
  C      -3.173258     -6.924983      2.995053
  H      -1.731118     -7.131557      4.520470
  H      -1.372285     -5.814887      3.401214
  H      -3.877526     -7.552188      3.558281
  H      -2.660994     -7.566198      2.250824
  H      -7.148613     -6.898226      2.454135
  H      -5.865983     -7.459549      3.511940
  H      -5.597022     -5.618666      1.080958
  H      -5.036538     -7.309599      1.208339
  H      -2.883673     -3.118361      0.675790
  H      -4.568552     -3.554371      0.952015
  H      -2.089776     -5.225371      1.583457
  H      -3.307686     -5.574782      0.324154
  C       1.321115      0.623237      3.706161
  C       0.087726     -0.282086      3.695089
  C       0.071353     -1.402722      2.631107
  C       0.131679     -0.802960      1.215441
  C       1.309629     -2.304008      2.804690
  C      -1.152479     -2.356185      2.788424
  C      -2.653890     -1.922384      2.897634
  C      -2.967421     -1.315697      4.286399
  C      -3.054826     -0.867255      1.841066
  C      -8.496169     -3.325609      0.302279
  C      -8.189058     -4.225240      1.499855
  C      -9.371164     -4.642411      2.397566
  C     -10.108404     -3.400445      2.931904
  C     -10.391421     -5.450781      1.572521
  C      -8.909823     -5.590133      3.554300
  C      -7.634024     -5.377738      4.449336
  C      -7.602065     -6.576178      5.432020
  C      -7.851750     -4.134782      5.322103
  C       1.569286     -2.661181      7.962899
  C       0.447533     -3.261854      7.113391
  C       0.331308     -4.810091      7.098529
  C       0.054037     -5.357804      8.505448
  C       1.676121     -5.398622      6.623627
  C      -0.707182     -5.272455      6.026220
  C      -2.266550     -5.282238      6.202552
  C      -2.673242     -3.948079      6.841525
  C      -2.724722     -6.478859      7.052103
  H       1.459508      1.142186      2.746655
  H       1.219694      1.394585      4.483560
  H       2.242374      0.063229      3.920233
  H      -0.015848     -0.746863      4.690272
  H      -0.806959      0.345520      3.557663
  H       0.032169     -1.597045      0.459171
  H      -0.660722     -0.065067      1.037229
  H       1.096363     -0.304274      1.041576
  H       1.347813     -2.733280      3.817825
  H       2.243832     -1.750956      2.631358
  H       1.279172     -3.137387      2.086006
  H      -1.090865     -3.044749      1.928537
  H      -0.980398     -2.984391      3.678222
  H      -3.592238     -0.413369      4.198923
  H      -2.068659     -1.038008      4.845497
  H      -3.526529     -2.056091      4.875423
  H      -4.142816     -0.704969      1.887916
  H      -2.570112      0.097209      2.049616
  H      -2.803041     -1.155377      0.812335
  H      -7.558586     -3.082779     -0.224075
  H      -9.170550     -3.802789     -0.423443
  H      -8.952623     -2.372142      0.606151
  H      -7.439810     -3.739184      2.133832
  H      -7.704981     -5.142740      1.134528
  H     -10.584423     -2.848135      2.108620
  H     -10.901313     -3.693778      3.636258
  H      -9.442366     -2.698993      3.451035
  H     -11.190053     -5.843657      2.220637
  H      -9.908113     -6.306504      1.075556
  H     -10.865789     -4.828898      0.799540
  H      -8.872319     -6.609121      3.137862
  H      -9.745354     -5.621774      4.274393
  H      -6.773589     -6.438192      6.142473
  H      -7.454132     -7.531453      4.909589
  H      -8.541789     -6.648937      5.999339
  H      -8.637753     -4.356108      6.058752
  H      -6.930177     -3.871273      5.853233
  H      -8.205068     -3.269911      4.751948
  H       1.476549     -2.938130      9.023415
  H       2.566870     -2.970009      7.620742
  H       1.532030     -1.563151      7.909639
  H       0.575033     -2.930664      6.068483
  H      -0.502319     -2.825127      7.449466
  H      -0.035252     -6.453943      8.487221
  H      -0.866922     -4.948274      8.944137
  H       0.882300     -5.108233      9.184816
  H       1.631019     -6.498031      6.614201
  H       2.503184     -5.104627      7.284470
  H       1.917889     -5.062253      5.603165
  H      -0.419796     -6.301266      5.763112
  H      -0.498232     -4.664256      5.131304
  H      -2.195033     -3.805975      7.818218
  H      -2.351887     -3.156783      6.154141
  H      -4.434714     -4.579440      7.607169
  H      -3.822039     -6.501419      7.127103
  H      -2.422453     -7.419866      6.568975
  H      -2.297933     -6.470516      8.064479
  N      -5.959486     -2.387668      3.479752
  H      -5.446720     -1.655217      3.973779
  H      -6.935257     -2.329448      3.776280
  H      -5.899739     -2.171184      2.483553
  N      -4.777673     -3.892033      5.831942
  N      -4.120854     -3.789544      7.031984
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.529338729802
  N      -3.449941     -3.147367      2.750568
  C      -3.543225     -3.636849      1.386793
  C      -3.168735     -5.108330      1.334801
  N      -3.968008     -5.839384      2.344973
  C      -5.233818     -6.341634      1.785050
  C      -6.213372     -6.570047      2.910040
  N      -6.342765     -5.354962      3.717552
  Mo     -4.561811     -4.358414      4.103786
  N      -2.902684     -5.391018      4.845108
  C      -2.208534     -6.306149      3.952131
  C      -3.192426     -6.915798      2.982997
  H      -1.738469     -7.142560      4.498244
  H      -1.385432     -5.817080      3.387872
  H      -3.894075     -7.551628      3.539728
  H      -2.689389     -7.540856      2.219795
  H      -7.172124     -6.867756      2.456486
  H      -5.891027     -7.447820      3.507420
  H      -5.622649     -5.572983      1.102092
  H      -5.059151     -7.266334      1.200610
  H      -2.878016     -3.098693      0.690894
  H      -4.567416     -3.516787      0.958564
  H      -2.107438     -5.212742      1.594150
  H      -3.327361     -5.551614      0.333862
  C       1.321019      0.636480      3.719451
  C       0.087680     -0.268846      3.711040
  C       0.067414     -1.387451      2.645365
  C       0.128751     -0.787675      1.229717
  C       1.302851     -2.292583      2.819215
  C      -1.158375     -2.337749      2.804364
  C      -2.660020     -1.903723      2.917575
  C      -2.967666     -1.300437      4.309532
  C      -3.063550     -0.842244      1.868429
  C      -8.440827     -3.449308      0.248239
  C      -8.164275     -4.328802      1.467928
  C      -9.356320     -4.665237      2.387675
  C     -10.050245     -3.378720      2.872858
  C     -10.406396     -5.472959      1.600214
  C      -8.917994     -5.579044      3.578312
  C      -7.642700     -5.353449      4.469605
  C      -7.615250     -6.531697      5.476433
  C      -7.846339     -4.090897      5.317329
  C       1.573775     -2.672990      7.941434
  C       0.449872     -3.272909      7.094212
  C       0.335665     -4.821712      7.077314
  C       0.067576     -5.374691      8.483893
  C       1.678913     -5.405422      6.592000
  C      -0.707222     -5.284192      6.009608
  C      -2.266576     -5.300630      6.192501
  C      -2.677660     -3.979454      6.854214
  C      -2.719051     -6.506666      7.035808
  H       1.456004      1.157370      2.760384
  H       1.222189      1.406401      4.498658
  H       2.243186      0.076240      3.929161
  H      -0.011734     -0.736652      4.705656
  H      -0.807491      0.359155      3.578479
  H       0.024723     -1.581556      0.473791
  H      -0.660677     -0.046557      1.052218
  H       1.095362     -0.293210      1.054121
  H       1.340152     -2.720197      3.833351
  H       2.238889     -1.743097      2.644163
  H       1.269114     -3.127323      2.102140
  H      -1.099511     -3.026484      1.944658
  H      -0.983758     -2.965966      3.693477
  H      -3.590169     -0.396245      4.226889
  H      -2.063518     -1.022876      4.860703
  H      -3.520417     -2.034831      4.910055
  H      -4.150718     -0.676811      1.923291
  H      -2.573904      0.119534      2.077582
  H      -2.820577     -1.127759      0.836802
  H      -7.498087     -3.263939     -0.292264
  H      -9.143693     -3.914037     -0.458587
  H      -8.849713     -2.467643      0.529522
  H      -7.385196     -3.862499      2.081405
  H      -7.727406     -5.279136      1.124038
  H     -10.521282     -2.851016      2.030736
  H     -10.841547     -3.616333      3.599859
  H      -9.357913     -2.673039      3.350655
  H     -11.217124     -5.810375      2.264713
  H      -9.954571     -6.365420      1.139460
  H     -10.860784     -4.868399      0.801818
  H      -8.890473     -6.611285      3.194489
  H      -9.758265     -5.576137      4.293859
  H      -6.781307     -6.385536      6.179160
  H      -7.477040     -7.498750      4.973635
  H      -8.552665     -6.585538      6.050141
  H      -8.639197     -4.285668      6.054065
  H      -6.922035     -3.832157      5.846586
  H      -8.180677     -3.230207      4.729837
  H       1.484428     -2.952470      9.001502
  H       2.570517     -2.980409      7.595676
  H       1.535818     -1.574859      7.890816
  H       0.574110     -2.940645      6.049065
  H      -0.499316     -2.836635      7.433317
  H      -0.021698     -6.470799      8.461471
  H      -0.850634     -4.968287      8.930810
  H       0.900167     -5.128049      9.158870
  H       1.636109     -6.504792      6.576538
  H       2.509678     -5.113138      7.248833
  H       1.912250     -5.061604      5.572018
  H      -0.417622     -6.310676      5.739581
  H      -0.507900     -4.671486      5.115153
  H      -2.203012     -3.855598      7.834852
  H      -2.354782     -3.166514      6.191697
  H      -4.470251     -4.567036      7.650994
  H      -3.816287     -6.530342      7.110169
  H      -2.410898     -7.444073      6.549474
  H      -2.293323     -6.501144      8.049605
  N      -5.978201     -2.381579      3.494420
  H      -5.469302     -1.644493      3.985291
  H      -6.955743     -2.329080      3.786137
  H      -5.917568     -2.172692      2.496886
  N      -4.766397     -3.907869      5.841767
  N      -4.125751     -3.814131      7.040387
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.530540631665
  N      -3.434689     -3.154887      2.736743
  C      -3.501447     -3.653590      1.376250
  C      -3.131783     -5.125256      1.344389
  N      -3.946252     -5.844347      2.351985
  C      -5.204132     -6.347872      1.774445
  C      -6.193134     -6.582756      2.888737
  N      -6.334621     -5.371600      3.696161
  Mo     -4.556329     -4.365903      4.078418
  N      -2.906449     -5.396549      4.849370
  C      -2.202949     -6.315332      3.971304
  C      -3.177525     -6.924720      2.993448
  H      -1.738970     -7.149023      4.526897
  H      -1.373504     -5.829322      3.413398
  H      -3.884087     -7.563125      3.540751
  H      -2.668462     -7.543019      2.229249
  H      -7.146565     -6.882627      2.425312
  H      -5.873394     -7.460076      3.488033
  H      -5.588335     -5.576313      1.092306
  H      -5.018325     -7.268790      1.187933
  H      -2.818750     -3.124121      0.690507
  H      -4.515393     -3.530980      0.925252
  H      -2.074797     -5.229245      1.620919
  H      -3.277419     -5.579526      0.346621
  C       1.325408      0.650464      3.701778
  C       0.094452     -0.258115      3.703135
  C       0.078301     -1.388428      2.650130
  C       0.147148     -0.805702      1.227895
  C       1.312631     -2.291598      2.841790
  C      -1.148362     -2.337520      2.813218
  C      -2.652909     -1.906836      2.906250
  C      -2.977715     -1.293622      4.289422
  C      -3.046342     -0.854477      1.844561
  C      -8.505572     -3.367839      0.288112
  C      -8.204245     -4.303325      1.459254
  C      -9.372431     -4.651760      2.405118
  C     -10.046821     -3.372282      2.934562
  C     -10.447121     -5.436341      1.627553
  C      -8.911557     -5.593919      3.564781
  C      -7.630219     -5.386509      4.452605
  C      -7.596184     -6.588377      5.431032
  C      -7.827923     -4.146263      5.334262
  C       1.572191     -2.664787      7.939370
  C       0.443605     -3.262289      7.096706
  C       0.324674     -4.810860      7.085826
  C       0.065809     -5.359793      8.495752
  C       1.665303     -5.395664      6.594846
  C      -0.722313     -5.278705      6.023057
  C      -2.283487     -5.293653      6.198849
  C      -2.703233     -3.973092      6.858656
  C      -2.742556     -6.494487      7.047912
  H       1.459356      1.160807      2.736943
  H       1.224344      1.428940      4.472139
  H       2.248998      0.095094      3.918040
  H      -0.003219     -0.716239      4.702394
  H      -0.802225      0.365892      3.563780
  H       0.044841     -1.608595      0.481327
  H      -0.640426     -0.065544      1.037853
  H       1.115244     -0.314948      1.050256
  H       1.345133     -2.704870      3.862005
  H       2.249832     -1.745165      2.663272
  H       1.281589     -3.136498      2.136609
  H      -1.080908     -3.038569      1.964195
  H      -0.979259     -2.952639      3.712602
  H      -3.603050     -0.392729      4.192765
  H      -2.078749     -1.004883      4.843048
  H      -3.529428     -2.020449      4.898303
  H      -4.133677     -0.687370      1.888929
  H      -2.556527      0.108231      2.048740
  H      -2.795286     -1.150203      0.817684
  H      -7.579858     -3.176759     -0.278277
  H      -9.242702     -3.788129     -0.411641
  H      -8.884043     -2.391393      0.624944
  H      -7.392160     -3.881439      2.062692
  H      -7.802928     -5.248585      1.060301
  H     -10.546034     -2.830420      2.118039
  H     -10.812718     -3.621412      3.684348
  H      -9.338214     -2.674501      3.399468
  H     -11.246105     -5.780030      2.302883
  H     -10.013356     -6.323571      1.140153
  H     -10.913932     -4.813012      0.851074
  H      -8.880374     -6.615226      3.152404
  H      -9.745139     -5.615964      4.287732
  H      -6.754816     -6.461392      6.128575
  H      -7.465097     -7.543586      4.904369
  H      -8.528089     -6.653412      6.012303
  H      -8.624027     -4.355757      6.063639
  H      -6.902682     -3.908655      5.871451
  H      -8.154397     -3.266838      4.772174
  H       1.484290     -2.941248      9.000395
  H       2.566846     -2.977448      7.591973
  H       1.538820     -1.566630      7.886096
  H       0.567093     -2.934480      6.049980
  H      -0.502220     -2.820749      7.436512
  H      -0.026052     -6.455712      8.476188
  H      -0.847657     -4.951399      8.949821
  H       0.904416     -5.113886      9.163633
  H       1.621951     -6.494929      6.579159
  H       2.499530     -5.103572      7.247522
  H       1.892941     -5.050767      5.573895
  H      -0.433872     -6.307271      5.759152
  H      -0.523228     -4.672793      5.123774
  H      -2.248638     -3.862766      7.850052
  H      -2.356401     -3.152069      6.217937
  H      -4.531180     -4.506535      7.656194
  H      -3.840351     -6.515787      7.108011
  H      -2.424903     -7.435764      6.575621
  H      -2.331283     -6.478001      8.067088
  N      -5.977889     -2.406341      3.434514
  H      -5.481136     -1.657426      3.919467
  H      -6.961198     -2.356729      3.705777
  H      -5.901824     -2.216700      2.434286
  N      -4.771198     -3.905105      5.810739
  N      -4.152248     -3.797508      7.011666
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.531685393334
  N      -3.427321     -3.149394      2.732735
  C      -3.470414     -3.653977      1.370914
  C      -3.107597     -5.128458      1.347781
  N      -3.932491     -5.843527      2.352771
  C      -5.188054     -6.345416      1.764497
  C      -6.183075     -6.585953      2.873744
  N      -6.332048     -5.379986      3.693128
  Mo     -4.555783     -4.358864      4.074213
  N      -2.910057     -5.395578      4.857945
  C      -2.201230     -6.318589      3.986450
  C      -3.165972     -6.927475      2.996020
  H      -1.743045     -7.151073      4.548987
  H      -1.365591     -5.834456      3.435688
  H      -3.875497     -7.571303      3.532836
  H      -2.649165     -7.536585      2.229978
  H      -7.133932     -6.882243      2.403241
  H      -5.866700     -7.466746      3.469652
  H      -5.570124     -5.568503      1.087611
  H      -4.997836     -7.261799      1.172431
  H      -2.770522     -3.130206      0.697948
  H      -4.474058     -3.524616      0.899105
  H      -2.053748     -5.233540      1.635822
  H      -3.244423     -5.587372      0.350932
  C       1.341771      0.661094      3.668608
  C       0.109309     -0.245198      3.686870
  C       0.085044     -1.385076      2.644877
  C       0.153112     -0.817429      1.216881
  C       1.316223     -2.291187      2.843682
  C      -1.145206     -2.328208      2.819031
  C      -2.650913     -1.896378      2.901954
  C      -2.983350     -1.271481      4.278260
  C      -3.036992     -0.852678      1.829710
  C      -8.540862     -3.332405      0.307703
  C      -8.228335     -4.308405      1.442131
  C      -9.380641     -4.655235      2.408701
  C     -10.034998     -3.375559      2.961406
  C     -10.475151     -5.423950      1.642980
  C      -8.910285     -5.611833      3.552892
  C      -7.631287     -5.411620      4.445725
  C      -7.592431     -6.630720      5.403281
  C      -7.840411     -4.190166      5.351544
  C       1.579694     -2.677424      7.961000
  C       0.446056     -3.264649      7.117817
  C       0.322182     -4.812571      7.098657
  C       0.072510     -5.368959      8.507287
  C       1.659534     -5.394853      6.596074
  C      -0.730110     -5.276349      6.037806
  C      -2.291813     -5.286508      6.209549
  C      -2.708264     -3.964933      6.877411
  C      -2.759431     -6.484438      7.059699
  H       1.470290      1.161613      2.698004
  H       1.247277      1.447296      4.431889
  H       2.265749      0.106182      3.884243
  H       0.018770     -0.695050      4.690425
  H      -0.787123      0.378782      3.548139
  H       0.043587     -1.627448      0.479118
  H      -0.631080     -0.074740      1.021490
  H       1.123241     -0.334023      1.030921
  H       1.350021     -2.691915      3.868650
  H       2.255377     -1.751301      2.655921
  H       1.279335     -3.144770      2.149372
  H      -1.077900     -3.040445      1.979281
  H      -0.977874     -2.932202      3.726474
  H      -3.611700     -0.373707      4.170358
  H      -2.086195     -0.971568      4.828318
  H      -3.532001     -1.991073      4.898233
  H      -4.123900     -0.681408      1.869004
  H      -2.543334      0.109472      2.027143
  H      -2.783096     -1.158260      0.806201
  H      -7.628831     -3.143772     -0.280418
  H      -9.306944     -3.715148     -0.382252
  H      -8.887446     -2.358597      0.683535
  H      -7.388303     -3.925600      2.033957
  H      -7.863890     -5.251631      1.004107
  H     -10.554272     -2.827815      2.161559
  H     -10.781007     -3.626479      3.730066
  H      -9.312544     -2.682075      3.410406
  H     -11.268561     -5.763530      2.326724
  H     -10.057529     -6.312631      1.144741
  H     -10.945995     -4.791213      0.876673
  H      -8.872900     -6.626998      3.126018
  H      -9.744187     -5.648726      4.274694
  H      -6.750662     -6.513997      6.101955
  H      -7.458974     -7.576520      4.860118
  H      -8.523642     -6.708394      5.984093
  H      -8.646583     -4.414965      6.065497
  H      -6.922553     -3.964720      5.905773
  H      -8.158350     -3.297553      4.806725
  H       1.493728     -2.960737      9.020428
  H       2.572155     -2.991891      7.608612
  H       1.550605     -1.578752      7.915360
  H       0.568288     -2.931107      6.072831
  H      -0.496204     -2.821627      7.463382
  H      -0.023090     -6.464517      8.481578
  H      -0.835657     -4.961125      8.971988
  H       0.917603     -5.130173      9.169955
  H       1.615266     -6.493909      6.570291
  H       2.497679     -5.109154      7.246872
  H       1.880910     -5.039703      5.577182
  H      -0.445032     -6.305649      5.772973
  H      -0.530772     -4.671422      5.137837
  H      -2.265654     -3.883849      7.877698
  H      -2.328053     -3.137848      6.263953
  H      -4.563862     -4.425946      7.675630
  H      -3.857588     -6.498355      7.109848
  H      -2.438992     -7.428186      6.594370
  H      -2.358820     -6.465358      8.082354
  N      -6.005341     -2.397592      3.401525
  H      -5.518100     -1.636329      3.876476
  H      -6.992236     -2.351618      3.659216
  H      -5.922931     -2.224028      2.398870
  N      -4.767966     -3.879551      5.799733
  N      -4.150735     -3.760060      6.999740
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.532784223186
  N      -3.425159     -3.143950      2.722939
  C      -3.464970     -3.642870      1.359424
  C      -3.115256     -5.120307      1.331148
  N      -3.944990     -5.833053      2.333621
  C      -5.207845     -6.316117      1.744697
  C      -6.196845     -6.570061      2.856083
  N      -6.329309     -5.378585      3.697245
  Mo     -4.549123     -4.357609      4.061929
  N      -2.907628     -5.406783      4.833725
  C      -2.215586     -6.339396      3.958951
  C      -3.189526     -6.930360      2.967009
  H      -1.771163     -7.180244      4.519602
  H      -1.372179     -5.868563      3.407981
  H      -3.904653     -7.571083      3.499868
  H      -2.680368     -7.537497      2.194435
  H      -7.153814     -6.848745      2.386377
  H      -5.884194     -7.463974      3.434162
  H      -5.590145     -5.524100      1.085019
  H      -5.028551     -7.223124      1.135089
  H      -2.753811     -3.123643      0.694770
  H      -4.463295     -3.500257      0.879881
  H      -2.061817     -5.234917      1.617542
  H      -3.256952     -5.574909      0.332989
  C       1.330109      0.678046      3.659848
  C       0.103615     -0.236356      3.680290
  C       0.088515     -1.381683      2.643772
  C       0.159611     -0.821543      1.212769
  C       1.321182     -2.284031      2.851131
  C      -1.139914     -2.325790      2.820258
  C      -2.645604     -1.892531      2.898102
  C      -2.975556     -1.269922      4.274982
  C      -3.024660     -0.842784      1.829419
  C      -8.520439     -3.394080      0.297489
  C      -8.225003     -4.381974      1.426208
  C      -9.366570     -4.662831      2.427937
  C      -9.962364     -3.349744      2.968461
  C     -10.504797     -5.409636      1.704651
  C      -8.903079     -5.610879      3.579490
  C      -7.619045     -5.410553      4.462288
  C      -7.575505     -6.629654      5.420490
  C      -7.817026     -4.187746      5.368254
  C       1.501446     -2.670751      8.018525
  C       0.398980     -3.272256      7.144318
  C       0.310764     -4.821603      7.098093
  C       0.043365     -5.403876      8.492625
  C       1.666275     -5.374239      6.607973
  C      -0.719362     -5.284660      6.019153
  C      -2.279792     -5.294179      6.182702
  C      -2.677588     -3.967709      6.852769
  C      -2.748408     -6.483128      7.044562
  H       1.457667      1.173805      2.686658
  H       1.228616      1.467964      4.418405
  H       2.257209      0.130470      3.880917
  H       0.013741     -0.681901      4.685956
  H      -0.796849      0.381107      3.536714
  H       0.051039     -1.635403      0.479039
  H      -0.623976     -0.079724      1.011980
  H       1.130210     -0.339438      1.025841
  H       1.354366     -2.676544      3.879240
  H       2.259644     -1.744054      2.660355
  H       1.286655     -3.143381      2.163772
  H      -1.069823     -3.042895      1.985292
  H      -0.974162     -2.923714      3.732090
  H      -3.607261     -0.374205      4.169208
  H      -2.075956     -0.966083      4.820441
  H      -3.519678     -1.989698      4.898322
  H      -4.110896     -0.666391      1.867021
  H      -2.526479      0.115947      2.032484
  H      -2.768268     -1.144317      0.805490
  H      -7.620852     -3.257908     -0.323257
  H      -9.329599     -3.736019     -0.364477
  H      -8.800020     -2.401652      0.680124
  H      -7.346895     -4.044699      1.990608
  H      -7.927850     -5.345699      0.980217
  H     -10.493470     -2.806636      2.173292
  H     -10.687436     -3.558658      3.769194
  H      -9.204054     -2.667274      3.374215
  H     -11.297643     -5.698933      2.411965
  H     -10.130363     -6.327342      1.225153
  H     -10.965359     -4.781026      0.928633
  H      -8.874667     -6.630290      3.161764
  H      -9.734717     -5.634908      4.304601
  H      -6.724945     -6.517443      6.109334
  H      -7.454312     -7.576745      4.876597
  H      -8.500269     -6.701421      6.012299
  H      -8.630250     -4.403125      6.076978
  H      -6.899168     -3.974949      5.927456
  H      -8.117592     -3.288512      4.823513
  H       1.402717     -2.973401      9.071370
  H       2.507976     -2.954049      7.680424
  H       1.445147     -1.572549      7.989946
  H       0.532368     -2.918768      6.107457
  H      -0.561410     -2.858222      7.479483
  H      -0.038550     -6.500041      8.447300
  H      -0.878997     -5.014500      8.946520
  H       0.872943     -5.165596      9.174497
  H       1.640054     -6.473217      6.561752
  H       2.488313     -5.087633      7.278296
  H       1.899871     -4.997683      5.599683
  H      -0.428494     -6.312206      5.756050
  H      -0.511139     -4.674626      5.124764
  H      -2.238056     -3.907230      7.857154
  H      -2.273245     -3.141357      6.253049
  H      -4.546284     -4.366657      7.675134
  H      -3.846616     -6.490288      7.097854
  H      -2.432576     -7.432411      6.587225
  H      -2.344678     -6.455407      8.066737
  N      -6.010407     -2.401599      3.393626
  H      -5.525267     -1.635221      3.863305
  H      -6.998184     -2.358481      3.649636
  H      -5.929462     -2.233077      2.389412
  N      -4.740997     -3.864859      5.784781
  N      -4.115590     -3.739181      6.977888
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.533748831982
  N      -3.433923     -3.142381      2.713577
  C      -3.453924     -3.645412      1.351475
  C      -3.108336     -5.123941      1.330989
  N      -3.946988     -5.833637      2.327625
  C      -5.209201     -6.311158      1.731508
  C      -6.201633     -6.575735      2.837458
  N      -6.331018     -5.393836      3.691260
  Mo     -4.559089     -4.357632      4.046484
  N      -2.924360     -5.401843      4.830440
  C      -2.230545     -6.342159      3.966478
  C      -3.198935     -6.931987      2.968162
  H      -1.797157     -7.182953      4.536367
  H      -1.378225     -5.879994      3.421105
  H      -3.918658     -7.571661      3.495583
  H      -2.683816     -7.539781      2.200138
  H      -7.158498     -6.845380      2.362077
  H      -5.893797     -7.477367      3.405992
  H      -5.590812     -5.512702      1.078641
  H      -5.029922     -7.212643      1.113697
  H      -2.727753     -3.131493      0.698957
  H      -4.442515     -3.498801      0.852903
  H      -2.057167     -5.239591      1.625663
  H      -3.242770     -5.581459      0.333102
  C       1.302323      0.682545      3.720424
  C       0.078094     -0.235182      3.723393
  C       0.082930     -1.383495      2.690146
  C       0.183328     -0.829284      1.258316
  C       1.309988     -2.286547      2.925101
  C      -1.149337     -2.325171      2.849005
  C      -2.656551     -1.890049      2.896675
  C      -3.005670     -1.261615      4.265221
  C      -3.017941     -0.842274      1.819984
  C      -8.505032     -3.430929      0.290808
  C      -8.230621     -4.442064      1.404147
  C      -9.357822     -4.664349      2.437606
  C      -9.891537     -3.323008      2.974326
  C     -10.540091     -5.377718      1.751618
  C      -8.902460     -5.617390      3.586397
  C      -7.613906     -5.430586      4.463975
  C      -7.571499     -6.659959      5.409465
  C      -7.798232     -4.216757      5.383986
  C       1.559029     -2.681978      7.964316
  C       0.431300     -3.263937      7.109066
  C       0.314053     -4.811776      7.068151
  C       0.055016     -5.386060      8.467719
  C       1.655562     -5.385464      6.564192
  C      -0.732800     -5.270582      6.002551
  C      -2.293233     -5.269735      6.175817
  C      -2.685743     -3.932610      6.827201
  C      -2.765785     -6.442399      7.057144
  H       1.444615      1.175484      2.747863
  H       1.186271      1.474601      4.474657
  H       2.227089      0.138111      3.958555
  H      -0.027127     -0.678894      4.728672
  H      -0.821810      0.379155      3.563427
  H       0.083776     -1.645444      0.525849
  H      -0.592104     -0.084255      1.040217
  H       1.159884     -0.353238      1.087323
  H       1.324125     -2.672221      3.956305
  H       2.252699     -1.749454      2.747439
  H       1.285933     -3.150644      2.243253
  H      -1.063336     -3.049104      2.021870
  H      -1.001205     -2.915648      3.768625
  H      -3.644994     -0.372932      4.146475
  H      -2.113194     -0.944390      4.815821
  H      -3.549181     -1.980316      4.889617
  H      -4.104446     -0.664253      1.840692
  H      -2.521606      0.116080      2.029035
  H      -2.744890     -1.145429      0.801180
  H      -7.621326     -3.342049     -0.360305
  H      -9.354476     -3.720558     -0.345503
  H      -8.714295     -2.427118      0.688505
  H      -7.318529     -4.157878      1.944809
  H      -8.002950     -5.418609      0.943301
  H     -10.437191     -2.778566      2.190008
  H     -10.589462     -3.493532      3.807631
  H      -9.096913     -2.656702      3.335663
  H     -11.330503     -5.617689      2.479628
  H     -10.212061     -6.320241      1.286720
  H     -10.988497     -4.747304      0.969803
  H      -8.884298     -6.635955      3.165538
  H      -9.732443     -5.636307      4.313560
  H      -6.713719     -6.562524      6.091588
  H      -7.464199     -7.602217      4.854661
  H      -8.491127     -6.729636      6.009181
  H      -8.622808     -4.426892      6.080913
  H      -6.881754     -4.028776      5.954489
  H      -8.072710     -3.302817      4.850180
  H       1.471267     -2.980587      9.019251
  H       2.554499     -2.985070      7.611030
  H       1.523173     -1.583012      7.934196
  H       0.555642     -2.915018      6.069392
  H      -0.514548     -2.830684      7.459049
  H      -0.050181     -6.480358      8.426071
  H      -0.852914     -4.976581      8.933304
  H       0.898418     -5.163122      9.137404
  H       1.611954     -6.483855      6.518151
  H       2.488345     -5.111613      7.226381
  H       1.884948     -5.012187      5.553687
  H      -0.452848     -6.303262      5.747003
  H      -0.524765     -4.671288      5.100727
  H      -2.260788     -3.873926      7.837761
  H      -2.263893     -3.112688      6.230781
  H      -4.566116     -4.273917      7.665789
  H      -3.864075     -6.442270      7.110758
  H      -2.454824     -7.400779      6.615818
  H      -2.361796     -6.398968      8.078758
  N      -6.039641     -2.425527      3.349220
  H      -5.569047     -1.645974      3.812241
  H      -7.031242     -2.392028      3.592418
  H      -5.950373     -2.270341      2.343308
  N      -4.746380     -3.835820      5.759581
  N      -4.122628     -3.687233      6.946072
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.534531984183
  N      -3.433910     -3.135952      2.706170
  C      -3.434808     -3.642686      1.346102
  C      -3.089804     -5.121750      1.332775
  N      -3.936802     -5.830444      2.321656
  C      -5.196781     -6.303715      1.717948
  C      -6.193691     -6.577310      2.817130
  N      -6.319815     -5.404745      3.683794
  Mo     -4.558139     -4.354057      4.032566
  N      -2.932139     -5.391440      4.832674
  C      -2.235561     -6.339021      3.979873
  C      -3.197195     -6.927387      2.973131
  H      -1.816856     -7.181549      4.559271
  H      -1.371923     -5.886546      3.443835
  H      -3.922565     -7.564301      3.495672
  H      -2.674623     -7.539424      2.213391
  H      -7.150123     -6.837447      2.335828
  H      -5.891655     -7.486783      3.375950
  H      -5.576489     -5.500894      1.069345
  H      -5.017101     -7.201092      1.093985
  H      -2.696139     -3.131515      0.705162
  H      -4.414683     -3.495606      0.830485
  H      -2.040932     -5.236739      1.636018
  H      -3.215300     -5.581442      0.334523
  C       1.301329      0.697760      3.712392
  C       0.077905     -0.220838      3.725780
  C       0.079907     -1.374727      2.699078
  C       0.181283     -0.828890      1.264005
  C       1.306892     -2.276592      2.938234
  C      -1.153513     -2.314655      2.863678
  C      -2.662721     -1.881251      2.895599
  C      -3.030361     -1.250352      4.258098
  C      -3.017178     -0.838731      1.811821
  C      -8.522254     -3.438826      0.292922
  C      -8.251729     -4.475704      1.383018
  C      -9.356747     -4.667995      2.446866
  C      -9.849322     -3.312283      2.986658
  C     -10.572187     -5.359534      1.796666
  C      -8.892758     -5.628128      3.585118
  C      -7.600880     -5.448953      4.459973
  C      -7.556992     -6.689203      5.391405
  C      -7.782594     -4.247395      5.395606
  C       1.581836     -2.713071      7.978293
  C       0.438827     -3.276402      7.130817
  C       0.310051     -4.822592      7.073682
  C       0.056280     -5.407628      8.469911
  C       1.645559     -5.398140      6.556754
  C      -0.744178     -5.269698      6.009004
  C      -2.304531     -5.250869      6.180773
  C      -2.680622     -3.901075      6.816413
  C      -2.797140     -6.408026      7.070633
  H       1.438588      1.185486      2.736469
  H       1.188332      1.493793      4.462930
  H       2.227644      0.155120      3.949053
  H      -0.022576     -0.659915      4.733764
  H      -0.823273      0.391227      3.565942
  H       0.076918     -1.648497      0.536031
  H      -0.590615     -0.081193      1.042724
  H       1.160141     -0.358833      1.089654
  H       1.323384     -2.654076      3.972224
  H       2.249432     -1.741172      2.754336
  H       1.281096     -3.146308      2.263541
  H      -1.061853     -3.048287      2.045485
  H      -1.010745     -2.894279      3.791095
  H      -3.681506     -0.371489      4.129614
  H      -2.146821     -0.918015      4.813309
  H      -3.570422     -1.972767      4.880946
  H      -4.104630     -0.665008      1.821483
  H      -2.526785      0.122239      2.023024
  H      -2.731470     -1.143414      0.796830
  H      -7.659374     -3.374267     -0.388043
  H      -9.403935     -3.684870     -0.317590
  H      -8.678346     -2.434185      0.712405
  H      -7.316094     -4.227647      1.902509
  H      -8.073232     -5.454292      0.903668
  H     -10.422938     -2.772723      2.219171
  H     -10.509541     -3.459393      3.854392
  H      -9.031083     -2.650328      3.299513
  H     -11.353715     -5.562606      2.545046
  H     -10.278798     -6.318993      1.344047
  H     -11.017974     -4.731075      1.011673
  H      -8.873564     -6.642294      3.153256
  H      -9.720116     -5.657222      4.315009
  H      -6.694275     -6.603610      6.069005
  H      -7.459020     -7.625780      4.825230
  H      -8.472870     -6.760602      5.996835
  H      -8.624220     -4.455844      6.072373
  H      -6.874048     -4.083712      5.985263
  H      -8.026368     -3.318075      4.874228
  H       1.505959     -3.024592      9.030436
  H       2.570476     -3.018075      7.607985
  H       1.552888     -1.613606      7.962505
  H       0.552491     -2.915557      6.094131
  H      -0.498535     -2.840474      7.498974
  H      -0.062317     -6.500093      8.419245
  H      -0.843118     -4.990872      8.945754
  H       0.907224     -5.200044      9.135019
  H       1.594887     -6.495570      6.496628
  H       2.482435     -5.138036      7.219357
  H       1.873497     -5.012893      5.550370
  H      -0.475890     -6.306492      5.756794
  H      -0.527255     -4.675557      5.105827
  H      -2.267844     -3.851030      7.832805
  H      -2.235536     -3.094370      6.219725
  H      -4.564280     -4.178848      7.650358
  H      -3.895822     -6.391708      7.118989
  H      -2.498950     -7.375199      6.639563
  H      -2.397738     -6.360608      8.093536
  N      -6.050891     -2.449678      3.303579
  H      -5.596331     -1.657972      3.761639
  H      -7.046083     -2.425536      3.532287
  H      -5.951374     -2.305884      2.296994
  N      -4.741394     -3.798937      5.732536
  N      -4.111208     -3.626012      6.909864
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.535148745152
  N      -3.422380     -3.138323      2.686827
  C      -3.401157     -3.652300      1.329865
  C      -3.059292     -5.133013      1.326233
  N      -3.919664     -5.839245      2.304250
  C      -5.174841     -6.308882      1.689682
  C      -6.179900     -6.586881      2.780220
  N      -6.303890     -5.422472      3.659419
  Mo     -4.553526     -4.356510      4.004086
  N      -2.940130     -5.388877      4.826535
  C      -2.240691     -6.347711      3.987961
  C      -3.193278     -6.934739      2.971471
  H      -1.839777     -7.191832      4.578273
  H      -1.364483     -5.907518      3.462403
  H      -3.927513     -7.565463      3.488814
  H      -2.662510     -7.555308      2.224118
  H      -7.134740     -6.836254      2.290636
  H      -5.886774     -7.504366      3.330409
  H      -5.548575     -5.503586      1.041000
  H      -4.993238     -7.204418      1.063102
  H      -2.648706     -3.145965      0.700732
  H      -4.371017     -3.504858      0.795407
  H      -2.014411     -5.249400      1.642668
  H      -3.172035     -5.594765      0.327152
  C       1.301590      0.691403      3.749837
  C       0.077787     -0.226727      3.751860
  C       0.093635     -1.386571      2.732091
  C       0.218305     -0.849720      1.295331
  C       1.315311     -2.288988      2.995793
  C      -1.144395     -2.322042      2.884354
  C      -2.652802     -1.884553      2.883497
  C      -3.045986     -1.244862      4.234437
  C      -2.986450     -0.849824      1.785695
  C      -8.598208     -3.363217      0.350085
  C      -8.302032     -4.442302      1.391060
  C      -9.382651     -4.673333      2.472561
  C      -9.881350     -3.337090      3.053432
  C     -10.605337     -5.363758      1.833861
  C      -8.882185     -5.654483      3.575214
  C      -7.582650     -5.478120      4.441097
  C      -7.529110     -6.728023      5.359343
  C      -7.761301     -4.286894      5.389218
  C       1.600505     -2.705017      7.939655
  C       0.443671     -3.266751      7.110105
  C       0.302534     -4.812280      7.068666
  C       0.043021     -5.378315      8.471822
  C       1.633655     -5.403785      6.558823
  C      -0.754113     -5.266598      6.009012
  C      -2.314263     -5.228926      6.175607
  C      -2.672892     -3.861103      6.779820
  C      -2.826506     -6.359488      7.086800
  H       1.451572      1.173989      2.773161
  H       1.179235      1.491370      4.494715
  H       2.224602      0.149574      4.001210
  H      -0.037065     -0.660782      4.760647
  H      -0.821117      0.384144      3.575810
  H       0.118692     -1.672786      0.570587
  H      -0.545643     -0.098191      1.059291
  H       1.202768     -0.387372      1.132304
  H       1.316446     -2.658423      4.032785
  H       2.261338     -1.756474      2.821285
  H       1.297953     -3.164230      2.327943
  H      -1.039259     -3.064847      2.075992
  H      -1.020824     -2.891891      3.821004
  H      -3.706625     -0.375734      4.088548
  H      -2.174104     -0.896173      4.797642
  H      -3.586377     -1.968519      4.855482
  H      -4.073883     -0.676468      1.774863
  H      -2.500182      0.112964      1.998786
  H      -2.681717     -1.161699      0.778337
  H      -7.755840     -3.274467     -0.353212
  H      -9.498800     -3.581410     -0.243423
  H      -8.737503     -2.375922      0.814797
  H      -7.357562     -4.206975      1.901232
  H      -8.132775     -5.402123      0.871503
  H     -10.495084     -2.798370      2.317129
  H     -10.502998     -3.509693      3.944384
  H      -9.066439     -2.661393      3.344327
  H     -11.374527     -5.574505      2.592854
  H     -10.315224     -6.318514      1.369349
  H     -11.064360     -4.730213      1.060660
  H      -8.848098     -6.654946      3.112957
  H      -9.700079     -5.721197      4.313286
  H      -6.658443     -6.650961      6.027684
  H      -7.440818     -7.658856      4.782612
  H      -8.437679     -6.803338      5.975181
  H      -8.619731     -4.490024      6.046103
  H      -6.860563     -4.146557      5.996226
  H      -7.971570     -3.343885      4.877644
  H       1.535532     -3.008860      8.994835
  H       2.582592     -3.018590      7.559510
  H       1.577960     -1.605576      7.916278
  H       0.547657     -2.914918      6.069314
  H      -0.485384     -2.820244      7.485873
  H      -0.091034     -6.469385      8.434432
  H      -0.850224     -4.942350      8.942004
  H       0.896813     -5.173731      9.134091
  H       1.573301     -6.501114      6.507085
  H       2.471150     -5.146319      7.221558
  H       1.867653     -5.028249      5.550144
  H      -0.494468     -6.310188      5.777058
  H      -0.527311     -4.690547      5.096743
  H      -2.274707     -3.800752      7.800979
  H      -2.210291     -3.074890      6.168580
  H      -4.567384     -4.081664      7.617361
  H      -3.924984     -6.325155      7.131951
  H      -2.543883     -7.340077      6.675732
  H      -2.429026     -6.297781      8.109483
  N      -6.050153     -2.474643      3.235669
  H      -5.611914     -1.672210      3.690914
  H      -7.048929     -2.458329      3.448533
  H      -5.937235     -2.341428      2.228962
  N      -4.737913     -3.764026      5.690524
  N      -4.103045     -3.566211      6.862184
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.535806213384
  N      -3.413463     -3.124864      2.659880
  C      -3.376830     -3.646438      1.305397
  C      -3.038331     -5.129070      1.309263
  N      -3.908921     -5.833070      2.279939
  C      -5.161005     -6.298925      1.658070
  C      -6.170247     -6.580976      2.744214
  N      -6.290054     -5.425641      3.638876
  Mo     -4.548918     -4.343095      3.972522
  N      -2.946026     -5.376007      4.811840
  C      -2.245671     -6.344274      3.982628
  C      -3.192189     -6.928425      2.957841
  H      -1.859312     -7.190830      4.579675
  H      -1.359927     -5.913864      3.465756
  H      -3.933361     -7.554200      3.471280
  H      -2.656584     -7.555325      2.219079
  H      -7.125105     -6.818699      2.249516
  H      -5.884443     -7.506943      3.284032
  H      -5.530475     -5.490312      1.010862
  H      -4.978760     -7.192154      1.027988
  H      -2.614911     -3.144926      0.683753
  H      -4.339542     -3.498553      0.758242
  H      -1.996745     -5.247614      1.635796
  H      -3.141565     -5.591897      0.309496
  C       1.311395      0.693403      3.755911
  C       0.085911     -0.222359      3.752985
  C       0.104077     -1.383337      2.734539
  C       0.236105     -0.848493      1.297839
  C       1.322310     -2.288768      3.004252
  C      -1.137648     -2.313683      2.882647
  C      -2.644026     -1.871498      2.857997
  C      -3.054730     -1.219966      4.197853
  C      -2.961205     -0.844848      1.747717
  C      -8.639151     -3.343643      0.401491
  C      -8.336005     -4.450195      1.411073
  C      -9.395984     -4.692798      2.511306
  C      -9.882200     -3.365383      3.121950
  C     -10.632932     -5.373877      1.889852
  C      -8.868059     -5.686478      3.587300
  C      -7.558868     -5.502680      4.435701
  C      -7.479265     -6.759290      5.342675
  C      -7.735320     -4.320367      5.393683
  C       1.597089     -2.733075      7.971200
  C       0.433400     -3.281451      7.142224
  C       0.282139     -4.825644      7.090295
  C       0.000561     -5.394902      8.487967
  C       1.614408     -5.425553      6.593270
  C      -0.765593     -5.268920      6.016779
  C      -2.325949     -5.206417      6.163741
  C      -2.664375     -3.822652      6.742800
  C      -2.867460     -6.314574      7.084336
  H       1.465984      1.175592      2.779800
  H       1.187771      1.493662      4.500234
  H       2.232360      0.149802      4.010780
  H      -0.034927     -0.655793      4.761221
  H      -0.811078      0.389847      3.571841
  H       0.132771     -1.671318      0.573350
  H      -0.522357     -0.091938      1.059666
  H       1.224222     -0.393152      1.137464
  H       1.319071     -2.656767      4.041452
  H       2.270320     -1.759002      2.832384
  H       1.305459     -3.165237      2.337960
  H      -1.025501     -3.065371      2.083412
  H      -1.027918     -2.874275      3.827057
  H      -3.724470     -0.360508      4.036113
  H      -2.191102     -0.853874      4.762734
  H      -3.592482     -1.943257      4.822421
  H      -4.048550     -0.673017      1.720845
  H      -2.478705      0.120059      1.960520
  H      -2.642055     -1.163656      0.746995
  H      -7.816023     -3.256547     -0.324493
  H      -9.561139     -3.530660     -0.169296
  H      -8.744397     -2.364780      0.892018
  H      -7.379114     -4.236075      1.907370
  H      -8.190319     -5.399630      0.867673
  H     -10.523781     -2.824279      2.411641
  H     -10.471633     -3.549587      4.031944
  H      -9.063647     -2.685089      3.392200
  H     -11.393476     -5.576266      2.659757
  H     -10.358132     -6.331870      1.422636
  H     -11.096220     -4.736932      1.122007
  H      -8.823669     -6.677422      3.106285
  H      -9.674478     -5.780018      4.335072
  H      -6.596201     -6.681955      5.994189
  H      -7.397470     -7.685070      4.756982
  H      -8.374953     -6.844442      5.975808
  H      -8.605133     -4.518924      6.036635
  H      -6.839638     -4.197265      6.012173
  H      -7.919560     -3.367665      4.889649
  H       1.536562     -3.047556      9.023577
  H       2.575862     -3.046518      7.582488
  H       1.578700     -1.633363      7.958967
  H       0.534342     -2.921548      6.104224
  H      -0.491042     -2.831917      7.525652
  H      -0.146626     -6.484031      8.444693
  H      -0.892777     -4.949084      8.948764
  H       0.848852     -5.202814      9.161062
  H       1.544767     -6.521839      6.531903
  H       2.445305     -5.181446      7.269224
  H       1.865284     -5.044050      5.590955
  H      -0.516683     -6.316864      5.793423
  H      -0.517575     -4.699715      5.105926
  H      -2.277809     -3.754592      7.767807
  H      -2.181964     -3.056616      6.120364
  H      -4.568470     -3.976552      7.583037
  H      -3.965110     -6.257256      7.120883
  H      -2.602999     -7.305757      6.686748
  H      -2.476471     -6.249071      8.109237
  N      -6.051590     -2.475492      3.168843
  H      -5.627931     -1.664555      3.623049
  H      -7.053506     -2.465928      3.367005
  H      -5.925867     -2.348909      2.162730
  N      -4.731825     -3.716016      5.647290
  N      -4.089756     -3.498477      6.812139
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.536471812788
  N      -3.411822     -3.104527      2.635248
  C      -3.365461     -3.632925      1.283046
  C      -3.029912     -5.116954      1.291547
  N      -3.907014     -5.820567      2.256886
  C      -5.157382     -6.283971      1.631900
  C      -6.166467     -6.573167      2.716902
  N      -6.278666     -5.429805      3.629004
  Mo     -4.548157     -4.325988      3.944371
  N      -2.952723     -5.359783      4.794476
  C      -2.252005     -6.333309      3.970219
  C      -3.195000     -6.915359      2.940240
  H      -1.874420     -7.182021      4.569954
  H      -1.360941     -5.907841      3.459370
  H      -3.939812     -7.538414      3.451851
  H      -2.656875     -7.546011      2.206477
  H      -7.123637     -6.797086      2.220116
  H      -5.886721     -7.508567      3.243251
  H      -5.526287     -5.471604      0.988264
  H      -4.975133     -7.173653      0.996685
  H      -2.598055     -3.135483      0.665359
  H      -4.323799     -3.484712      0.728586
  H      -1.990844     -5.237838      1.625357
  H      -3.126173     -5.579118      0.290687
  C       1.335944      0.670864      3.790026
  C       0.099157     -0.229198      3.769652
  C       0.117115     -1.390901      2.751986
  C       0.274336     -0.858625      1.316941
  C       1.321097     -2.310160      3.038027
  C      -1.136463     -2.306716      2.886413
  C      -2.638487     -1.853049      2.833061
  C      -3.066643     -1.186236      4.159254
  C      -2.934623     -0.833879      1.709891
  C      -8.677270     -3.324423      0.455764
  C      -8.356342     -4.447060      1.442347
  C      -9.404617     -4.720417      2.547765
  C      -9.903538     -3.410997      3.185697
  C     -10.637050     -5.405719      1.923005
  C      -8.850591     -5.723382      3.601219
  C      -7.537464     -5.525833      4.438671
  C      -7.435222     -6.783996      5.340434
  C      -7.713562     -4.347729      5.400164
  C       1.601332     -2.745621      7.961238
  C       0.426422     -3.287564      7.143807
  C       0.263542     -4.830712      7.097635
  C      -0.036546     -5.389102      8.495781
  C       1.594372     -5.445564      6.615108
  C      -0.778612     -5.270999      6.017395
  C      -2.338000     -5.184167      6.148451
  C      -2.655729     -3.786522      6.708735
  C      -2.905845     -6.274416      7.073713
  H       1.509775      1.151377      2.816355
  H       1.212541      1.472384      4.533014
  H       2.246352      0.115495      4.056905
  H      -0.042216     -0.661093      4.775869
  H      -0.787122      0.394354      3.574915
  H       0.166276     -1.679643      0.591088
  H      -0.469086     -0.090161      1.070544
  H       1.271540     -0.419262      1.168562
  H       1.300684     -2.677796      4.075190
  H       2.277262     -1.791461      2.878185
  H       1.303033     -3.186863      2.372070
  H      -1.018346     -3.067530      2.096663
  H      -1.048951     -2.860286      3.837498
  H      -3.746186     -0.338061      3.979207
  H      -2.211652     -0.800101      4.723984
  H      -3.599616     -1.907717      4.789519
  H      -4.021410     -0.662088      1.665110
  H      -2.454897      0.132284      1.923208
  H      -2.600517     -1.159879      0.716582
  H      -7.865798     -3.223488     -0.281464
  H      -9.608189     -3.504064     -0.102761
  H      -8.776931     -2.354413      0.964599
  H      -7.397139     -4.234533      1.934117
  H      -8.208357     -5.384454      0.880884
  H     -10.562345     -2.870225      2.490795
  H     -10.479016     -3.618487      4.099525
  H      -9.094640     -2.719712      3.458500
  H     -11.397360     -5.615585      2.691301
  H     -10.358550     -6.360269      1.450675
  H     -11.102372     -4.766858      1.157880
  H      -8.788693     -6.704497      3.102675
  H      -9.647735     -5.848867      4.354428
  H      -6.541315     -6.703407      5.976186
  H      -7.359665     -7.708065      4.751112
  H      -8.319384     -6.874299      5.988767
  H      -8.601863     -4.530997      6.021866
  H      -6.829058     -4.245783      6.038302
  H      -7.857980     -3.387731      4.897168
  H       1.551132     -3.062591      9.013473
  H       2.574585     -3.061737      7.560984
  H       1.586829     -1.645806      7.951593
  H       0.519354     -2.929656      6.104437
  H      -0.491554     -2.830734      7.534729
  H      -0.195871     -6.476722      8.457666
  H      -0.928976     -4.929975      8.945224
  H       0.807623     -5.202216      9.175617
  H       1.513659     -6.541126      6.554323
  H       2.420879     -5.209877      7.299316
  H       1.859488     -5.067931      5.615000
  H      -0.540333     -6.323765      5.805955
  H      -0.513263     -4.712933      5.104523
  H      -2.273730     -3.712079      7.735155
  H      -2.156460     -3.037737      6.077625
  H      -4.561746     -3.870559      7.551393
  H      -4.002167     -6.195975      7.103253
  H      -2.658729     -7.272996      6.683459
  H      -2.520021     -6.210430      8.100750
  N      -6.063733     -2.474241      3.110414
  H      -5.653011     -1.654739      3.561569
  H      -7.068083     -2.472426      3.299328
  H      -5.930290     -2.353565      2.104433
  N      -4.726140     -3.664890      5.608986
  N      -4.072184     -3.428876      6.761623
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.537178373167
  N      -3.410978     -3.080581      2.614023
  C      -3.356032     -3.615539      1.264094
  C      -3.019822     -5.099357      1.276466
  N      -3.901845     -5.804826      2.236379
  C      -5.149709     -6.268414      1.607686
  C      -6.158488     -6.568339      2.690854
  N      -6.264736     -5.438744      3.621026
  Mo     -4.547368     -4.310135      3.916933
  N      -2.959313     -5.343952      4.778811
  C      -2.254162     -6.318098      3.958583
  C      -3.191105     -6.899062      2.922224
  H      -1.881241     -7.168127      4.558979
  H      -1.359868     -5.892212      3.454477
  H      -3.937724     -7.522999      3.430286
  H      -2.649327     -7.529284      2.190942
  H      -7.117135     -6.779683      2.191449
  H      -5.883358     -7.512834      3.203001
  H      -5.520058     -5.452679      0.968372
  H      -4.964788     -7.153492      0.966867
  H      -2.586420     -3.120105      0.648293
  H      -4.311796     -3.469464      0.704802
  H      -1.983225     -5.220346      1.617861
  H      -3.108116     -5.560428      0.274320
  C       1.364102      0.657828      3.800840
  C       0.117290     -0.227961      3.772155
  C       0.124967     -1.384843      2.748745
  C       0.287341     -0.846058      1.316816
  C       1.320249     -2.316688      3.030503
  C      -1.136517     -2.289813      2.878590
  C      -2.635731     -1.829549      2.809131
  C      -3.075918     -1.150405      4.124435
  C      -2.919344     -0.816212      1.677177
  C      -8.701539     -3.336691      0.488968
  C      -8.370597     -4.468938      1.462054
  C      -9.400942     -4.745014      2.584806
  C      -9.883053     -3.438528      3.240026
  C     -10.644326     -5.419698      1.972447
  C      -8.831452     -5.755524      3.623015
  C      -7.511171     -5.551287      4.446244
  C      -7.390547     -6.810628      5.343238
  C      -7.677178     -4.376464      5.412583
  C       1.599951     -2.777197      7.980739
  C       0.413789     -3.304343      7.169997
  C       0.236186     -4.845719      7.119767
  C      -0.086028     -5.401582      8.513847
  C       1.565605     -5.474349      6.651901
  C      -0.797926     -5.275327      6.027237
  C      -2.356617     -5.165384      6.136957
  C      -2.659114     -3.757920      6.681623
  C      -2.950417     -6.241353      7.062141
  H       1.545534      1.141914      2.830267
  H       1.248081      1.456480      4.548111
  H       2.267550      0.090671      4.066477
  H      -0.032746     -0.663622      4.775615
  H      -0.760721      0.407250      3.577183
  H       0.169322     -1.661148      0.585856
  H      -0.447916     -0.067849      1.076576
  H       1.289378     -0.416996      1.170687
  H       1.296078     -2.691091      4.065305
  H       2.281289     -1.805829      2.874696
  H       1.295008     -3.188888      2.358908
  H      -1.017283     -3.057429      2.095449
  H      -1.060976     -2.838480      3.833416
  H      -3.766271     -0.314130      3.930256
  H      -2.227384     -0.744565      4.685164
  H      -3.600302     -1.869944      4.763020
  H      -4.006034     -0.645583      1.622279
  H      -2.441687      0.151063      1.889699
  H      -2.577227     -1.146934      0.688258
  H      -7.905092     -3.239999     -0.265158
  H      -9.646899     -3.503252     -0.048847
  H      -8.779785     -2.368356      1.004663
  H      -7.400507     -4.270078      1.936156
  H      -8.240464     -5.402791      0.891205
  H     -10.548552     -2.890107      2.557256
  H     -10.447674     -3.649833      4.160014
  H      -9.067958     -2.752688      3.508806
  H     -11.401562     -5.620677      2.746426
  H     -10.381253     -6.378044      1.498904
  H     -11.108209     -4.776979      1.209638
  H      -8.766548     -6.731531      3.115762
  H      -9.618054     -5.897586      4.384617
  H      -6.483221     -6.730834      5.959378
  H      -7.328383     -7.734249      4.750982
  H      -8.261418     -6.900306      6.009608
  H      -8.582886     -4.536234      6.015273
  H      -6.803427     -4.302175      6.068830
  H      -7.774956     -3.410087      4.910409
  H       1.558834     -3.105370      9.029996
  H       2.567101     -3.094413      7.566981
  H       1.591381     -1.677251      7.982661
  H       0.500818     -2.941817      6.131800
  H      -0.497240     -2.841148      7.570041
  H      -0.255858     -6.487648      8.473590
  H      -0.979115     -4.933740      8.952844
  H       0.751882     -5.223290      9.203885
  H       1.472484     -6.568604      6.584738
  H       2.385977     -5.252244      7.347898
  H       1.847966     -5.094943      5.657118
  H      -0.570566     -6.331472      5.821249
  H      -0.512799     -4.723037      5.116653
  H      -2.285812     -3.674046      7.710201
  H      -2.141701     -3.024009      6.046770
  H      -4.575159     -3.777719      7.522370
  H      -4.045581     -6.144801      7.081266
  H      -2.715667     -7.244945      6.676660
  H      -2.573016     -6.180442      8.092994
  N      -6.075688     -2.470167      3.054261
  H      -5.676837     -1.644935      3.505572
  H      -7.082484     -2.475380      3.232925
  H      -5.933274     -2.352313      2.049303
  N      -4.729186     -3.620073      5.574935
  N      -4.070004     -3.373122      6.721260
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.537954919006
  N      -3.409690     -3.057730      2.593170
  C      -3.351450     -3.598253      1.244983
  C      -3.013266     -5.081372      1.258850
  N      -3.897862     -5.790433      2.213620
  C      -5.143882     -6.255399      1.583541
  C      -6.150659     -6.565478      2.666263
  N      -6.249804     -5.450011      3.613366
  Mo     -4.547665     -4.294668      3.888845
  N      -2.970266     -5.326429      4.761968
  C      -2.259426     -6.300823      3.946869
  C      -3.188278     -6.882612      2.903539
  H      -1.890692     -7.150966      4.549018
  H      -1.361789     -5.873341      3.450223
  H      -3.936669     -7.507590      3.407803
  H      -2.641567     -7.512584      2.175879
  H      -7.111134     -6.765887      2.166450
  H      -5.878633     -7.517940      3.165113
  H      -5.517209     -5.438043      0.947804
  H      -4.957396     -7.137204      0.938419
  H      -2.582485     -3.103251      0.628616
  H      -4.307085     -3.454904      0.684663
  H      -1.978310     -5.201412      1.605577
  H      -3.095282     -5.540532      0.255140
  C       1.390308      0.635733      3.835146
  C       0.132852     -0.234113      3.786852
  C       0.136710     -1.384497      2.755871
  C       0.312659     -0.836584      1.329031
  C       1.321081     -2.329680      3.039050
  C      -1.133511     -2.278181      2.872947
  C      -2.628934     -1.809185      2.785305
  C      -3.080287     -1.117023      4.088948
  C      -2.895622     -0.801223      1.644445
  C      -8.730828     -3.344429      0.528036
  C      -8.384307     -4.483396      1.488021
  C      -9.399827     -4.772031      2.621744
  C      -9.877687     -3.473221      3.293853
  C     -10.645708     -5.446597      2.016634
  C      -8.813376     -5.786363      3.645693
  C      -7.484496     -5.575734      4.453941
  C      -7.346966     -6.836074      5.346836
  C      -7.639696     -4.402155      5.423553
  C       1.612059     -2.803886      7.974049
  C       0.410452     -3.313294      7.174991
  C       0.208898     -4.851986      7.130971
  C      -0.132007     -5.394557      8.525704
  C       1.531937     -5.503567      6.677421
  C      -0.823186     -5.273729      6.032768
  C      -2.381417     -5.142847      6.125497
  C      -2.672219     -3.726572      6.654860
  C      -2.997010     -6.205760      7.051113
  H       1.588048      1.124014      2.869827
  H       1.276210      1.430783      4.586553
  H       2.283731      0.055577      4.106459
  H      -0.034633     -0.674450      4.785642
  H      -0.734133      0.414390      3.585639
  H       0.189897     -1.644162      0.590586
  H      -0.413652     -0.048924      1.092254
  H       1.319799     -0.416540      1.191961
  H       1.286623     -2.712282      4.070740
  H       2.288099     -1.826976      2.893948
  H       1.292044     -3.195997      2.360093
  H      -1.011530     -3.050039      2.094346
  H      -1.072915     -2.825006      3.829776
  H      -3.781747     -0.293880      3.879679
  H      -2.238418     -0.691138      4.645050
  H      -3.596392     -1.833830      4.735842
  H      -3.981434     -0.628308      1.577401
  H      -2.417303      0.165329      1.858048
  H      -2.544522     -1.136696      0.660331
  H      -7.944484     -3.241395     -0.235831
  H      -9.683526     -3.508778      0.002826
  H      -8.803573     -2.378918      1.050110
  H      -7.408138     -4.288964      1.950138
  H      -8.258677     -5.412498      0.907489
  H     -10.544767     -2.916795      2.619026
  H     -10.440559     -3.694840      4.212715
  H      -9.061360     -2.792843      3.570689
  H     -11.399431     -5.650520      2.793375
  H     -10.385977     -6.403706      1.538764
  H     -11.113810     -4.802321      1.257729
  H      -8.747723     -6.758393      3.131449
  H      -9.588676     -5.942337      4.416194
  H      -6.425612     -6.758651      5.941843
  H      -7.300995     -7.760030      4.753043
  H      -8.203614     -6.922310      6.031773
  H      -8.562107     -4.535298      6.006887
  H      -6.779151     -4.355626      6.099212
  H      -7.688895     -3.432208      4.920943
  H       1.580003     -3.138383      9.021670
  H       2.570144     -3.129771      7.546356
  H       1.615985     -1.703962      7.982559
  H       0.493118     -2.952805      6.135595
  H      -0.490116     -2.836501      7.582954
  H      -0.315188     -6.478724      8.491201
  H      -1.022590     -4.913004      8.954662
  H       0.702453     -5.222566      9.221653
  H       1.421169     -6.596283      6.611589
  H       2.349018     -5.293866      7.381055
  H       1.830525     -5.131183      5.684560
  H      -0.608131     -6.333784      5.834363
  H      -0.521866     -4.730225      5.121915
  H      -2.303459     -3.632773      7.684074
  H      -2.138482     -3.006785      6.017157
  H      -4.595688     -3.690358      7.486594
  H      -4.091201     -6.095528      7.060047
  H      -2.770679     -7.213128      6.670113
  H      -2.627974     -6.146030      8.085107
  N      -6.087270     -2.464175      2.996672
  H      -5.697487     -1.636605      3.451412
  H      -7.096086     -2.474051      3.164878
  H      -5.935875     -2.345418      1.993179
  N      -4.741543     -3.570990      5.538500
  N      -4.077106     -3.316917      6.678418
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.538957346331
  N      -3.407617     -3.034194      2.578502
  C      -3.352739     -3.577475      1.230636
  C      -3.009769     -5.058834      1.240992
  N      -3.892816     -5.774799      2.190802
  C      -5.137753     -6.242673      1.562273
  C      -6.138974     -6.565454      2.646722
  N      -6.230823     -5.466035      3.610774
  Mo     -4.546383     -4.280995      3.864081
  N      -2.983935     -5.308136      4.744089
  C      -2.264464     -6.279981      3.934367
  C      -3.182247     -6.864259      2.882995
  H      -1.897264     -7.128802      4.538362
  H      -1.364668     -5.846930      3.446198
  H      -3.930994     -7.493207      3.381689
  H      -2.628519     -7.490735      2.157871
  H      -7.101797     -6.758357      2.149462
  H      -5.866148     -7.524459      3.132537
  H      -5.517620     -5.424632      0.931665
  H      -4.950565     -7.121268      0.912403
  H      -2.588486     -3.079799      0.611140
  H      -4.311300     -3.437099      0.674472
  H      -1.975061     -5.176191      1.589608
  H      -3.088022     -5.514218      0.235021
  C       1.424536      0.611278      3.860091
  C       0.154750     -0.239637      3.794314
  C       0.151425     -1.384264      2.756610
  C       0.340410     -0.828407      1.334368
  C       1.323893     -2.343833      3.040229
  C      -1.127963     -2.265928      2.863935
  C      -2.620368     -1.788662      2.765989
  C      -3.078136     -1.086387      4.060482
  C      -2.874489     -0.784704      1.619040
  C      -8.753561     -3.352432      0.567464
  C      -8.392148     -4.498260      1.513179
  C      -9.392993     -4.799347      2.656674
  C      -9.863640     -3.507787      3.346238
  C     -10.641932     -5.473634      2.059723
  C      -8.792731     -5.817216      3.667380
  C      -7.455684     -5.603623      4.463681
  C      -7.304793     -6.866371      5.351390
  C      -7.603743     -4.430735      5.435872
  C       1.618087     -2.829632      7.969144
  C       0.403662     -3.319354      7.177439
  C       0.176274     -4.854950      7.140420
  C      -0.181250     -5.383475      8.536325
  C       1.491742     -5.529921      6.700559
  C      -0.855290     -5.268628      6.038023
  C      -2.413766     -5.120433      6.114683
  C      -2.698033     -3.698626      6.633059
  C      -3.048620     -6.174290      7.037574
  H       1.639242      1.101334      2.899236
  H       1.314261      1.404237      4.614288
  H       2.306554      0.016762      4.137621
  H      -0.030153     -0.682766      4.789004
  H      -0.699243      0.424236      3.587137
  H       0.212512     -1.628598      0.588832
  H      -0.376776     -0.031421      1.101137
  H       1.352400     -0.417511      1.205422
  H       1.279995     -2.733326      4.069223
  H       2.297251     -1.850862      2.904013
  H       1.288505     -3.204451      2.354457
  H      -1.006830     -3.040602      2.087942
  H      -1.077260     -2.812583      3.821244
  H      -3.792800     -0.278256      3.838834
  H      -2.241875     -0.640052      4.608878
  H      -3.583422     -1.800591      4.716777
  H      -3.959289     -0.608105      1.543684
  H      -2.393757      0.179815      1.835087
  H      -2.517926     -1.122477      0.637650
  H      -7.974865     -3.240435     -0.203171
  H      -9.711122     -3.516082      0.051093
  H      -8.824542     -2.389861      1.095647
  H      -7.409727     -4.309455      1.963968
  H      -8.270358     -5.422339      0.921332
  H     -10.526912     -2.937709      2.679191
  H     -10.429883     -3.740328      4.260652
  H      -9.042023     -2.841170      3.636925
  H     -11.389920     -5.685695      2.839814
  H     -10.383649     -6.426845      1.573463
  H     -11.118235     -4.826492      1.308346
  H      -8.730249     -6.786584      3.147605
  H      -9.558111     -5.981931      4.445818
  H      -6.371372     -6.792596      5.927914
  H      -7.273692     -7.790274      4.755951
  H      -8.149208     -6.949050      6.051696
  H      -8.541353     -4.538952      5.999601
  H      -6.759814     -4.409100      6.132720
  H      -7.607330     -3.459852      4.932038
  H       1.590204     -3.170246      9.014918
  H       2.567648     -3.166464      7.531241
  H       1.636981     -1.729997      7.984018
  H       0.487751     -2.961891      6.136883
  H      -0.487394     -2.828024      7.589219
  H      -0.376640     -6.465770      8.508121
  H      -1.068905     -4.889449      8.956561
  H       0.650292     -5.217045      9.237168
  H       1.363220     -6.620860      6.637149
  H       2.305680     -5.331636      7.411091
  H       1.806285     -5.166291      5.709110
  H      -0.652691     -6.332160      5.845664
  H      -0.539822     -4.732629      5.127322
  H      -2.331155     -3.598098      7.662373
  H      -2.147051     -2.988763      5.998961
  H      -4.630257     -3.610610      7.450819
  H      -4.142253     -6.054779      7.034080
  H      -2.824879     -7.183596      6.659813
  H      -2.690293     -6.115006      8.075012
  N      -6.099379     -2.457174      2.946464
  H      -5.711904     -1.632303      3.407554
  H      -7.109346     -2.467282      3.107522
  H      -5.942910     -2.333711      1.944331
  N      -4.765226     -3.518452      5.504232
  N      -4.096912     -3.266195      6.640583
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.540173798604
  N      -3.401727     -3.019569      2.573108
  C      -3.354670     -3.563323      1.224276
  C      -3.006616     -5.042165      1.227019
  N      -3.886219     -5.765392      2.171053
  C      -5.131739     -6.235471      1.546938
  C      -6.124579     -6.571277      2.635363
  N      -6.209563     -5.487969      3.614035
  Mo     -4.542450     -4.275373      3.844616
  N      -3.002648     -5.293107      4.726028
  C      -2.273079     -6.263784      3.925583
  C      -3.176578     -6.852570      2.865749
  H      -1.907359     -7.108677      4.534768
  H      -1.370790     -5.824502      3.446682
  H      -3.926242     -7.485738      3.357119
  H      -2.614172     -7.474716      2.143883
  H      -7.089738     -6.762206      2.143373
  H      -5.846872     -7.534190      3.110968
  H      -5.520544     -5.417799      0.922724
  H      -4.946672     -7.112135      0.892759
  H      -2.596291     -3.061114      0.601435
  H      -4.317072     -3.424196      0.674566
  H      -1.971046     -5.156112      1.574741
  H      -3.083741     -5.492941      0.218526
  C       1.448917      0.598265      3.880055
  C       0.172207     -0.241775      3.800418
  C       0.166968     -1.381836      2.757308
  C       0.365924     -0.818815      1.338900
  C       1.331828     -2.349984      3.042337
  C      -1.117417     -2.257371      2.856948
  C      -2.608803     -1.776603      2.754505
  C      -3.069156     -1.067872      4.042379
  C      -2.854835     -0.776477      1.603205
  C      -8.763101     -3.358664      0.599684
  C      -8.391583     -4.509817      1.533134
  C      -9.379284     -4.815351      2.685841
  C      -9.835510     -3.525290      3.386929
  C     -10.634878     -5.487368      2.101648
  C      -8.773321     -5.837767      3.686169
  C      -7.427368     -5.634551      4.475755
  C      -7.273256     -6.906763      5.350634
  C      -7.567238     -4.467321      5.457578
  C       1.623553     -2.851877      7.954457
  C       0.397084     -3.320770      7.168978
  C       0.142360     -4.852977      7.140721
  C      -0.224193     -5.367335      8.539683
  C       1.448093     -5.550566      6.709038
  C      -0.893818     -5.259789      6.039702
  C      -2.454117     -5.098599      6.104698
  C      -2.737355     -3.674411      6.613812
  C      -3.103734     -6.144314      7.026979
  H       1.675855      1.089701      2.922655
  H       1.338369      1.389574      4.635954
  H       2.323663     -0.004357      4.163319
  H      -0.025114     -0.686956      4.792049
  H      -0.672899      0.432068      3.588378
  H       0.237300     -1.612935      0.587094
  H      -0.346469     -0.016725      1.108316
  H       1.380231     -0.411481      1.217182
  H       1.280491     -2.743908      4.069586
  H       2.309230     -1.862920      2.913425
  H       1.292629     -3.206058      2.351246
  H      -0.996273     -3.032972      2.081966
  H      -1.069974     -2.804255      3.814097
  H      -3.797946     -0.275921      3.810152
  H      -2.237798     -0.601965      4.581763
  H      -3.563541     -1.778886      4.708037
  H      -3.938267     -0.594285      1.521819
  H      -2.369820      0.184634      1.823301
  H      -2.494973     -1.114701      0.623040
  H      -7.990000     -3.240728     -0.176106
  H      -9.724249     -3.520507      0.089390
  H      -8.831616     -2.396988      1.130589
  H      -7.402510     -4.328376      1.974073
  H      -8.275440     -5.431017      0.930620
  H     -10.495469     -2.941329      2.729203
  H     -10.402089     -3.762264      4.300333
  H      -9.001704     -2.879306      3.683392
  H     -11.375580     -5.704972      2.886897
  H     -10.378749     -6.437818      1.609112
  H     -11.121151     -4.839115      1.357528
  H      -8.721724     -6.805274      3.160654
  H      -9.532795     -6.002823      4.469899
  H      -6.331364     -6.844125      5.915224
  H      -7.256483     -7.826757      4.748347
  H      -8.109977     -6.987478      6.060157
  H      -8.515375     -4.557996      6.006372
  H      -6.739489     -4.471310      6.173169
  H      -7.533574     -3.494488      4.958427
  H       1.596360     -3.195321      8.999262
  H       2.563973     -3.204219      7.509292
  H       1.661185     -1.752924      7.972565
  H       0.486199     -2.968231      6.126728
  H      -0.484329     -2.814037      7.582480
  H      -0.432133     -6.447489      8.518383
  H      -1.106122     -4.861306      8.956833
  H       0.608176     -5.207399      9.240885
  H       1.302650     -6.639635      6.650285
  H       2.261530     -5.361274      7.422545
  H       1.774472     -5.197856      5.717115
  H      -0.705067     -6.327009      5.854119
  H      -0.568419     -4.732183      5.127537
  H      -2.367761     -3.570803      7.642295
  H      -2.169323     -2.970951      5.988022
  H      -4.678652     -3.538291      7.414054
  H      -4.197104     -6.018980      7.011274
  H      -2.878316     -7.155519      6.655147
  H      -2.755478     -6.080007      8.066544
  N      -6.110699     -2.456150      2.906087
  H      -5.718355     -1.641566      3.380276
  H      -7.121465     -2.462351      3.060157
  H      -5.951736     -2.322302      1.905586
  N      -4.803511     -3.462286      5.470627
  N      -4.131244     -3.222763      6.606262
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.541111644857
  N      -3.392494     -2.999503      2.560067
  C      -3.350119     -3.542582      1.209602
  C      -2.997658     -5.019484      1.206640
  N      -3.875263     -5.748110      2.146376
  C      -5.121875     -6.217437      1.524960
  C      -6.107930     -6.565516      2.616612
  N      -6.186561     -5.498715      3.611992
  Mo     -4.533097     -4.262616      3.819545
  N      -3.014559     -5.275781      4.704339
  C      -2.275385     -6.246302      3.911830
  C      -3.166380     -6.835358      2.841887
  H      -1.913234     -7.089758      4.524391
  H      -1.369914     -5.802171      3.443656
  H      -3.917257     -7.472960      3.325100
  H      -2.596537     -7.452591      2.121913
  H      -7.075720     -6.751773      2.128603
  H      -5.827366     -7.533936      3.079359
  H      -5.517267     -5.397787      0.908175
  H      -4.939204     -7.090629      0.864987
  H      -2.596124     -3.036486      0.584722
  H      -4.315086     -3.404155      0.664988
  H      -1.961747     -5.131133      1.554468
  H      -3.072897     -5.466025      0.195957
  C       1.489661      0.579401      3.879469
  C       0.201673     -0.242778      3.791157
  C       0.187301     -1.381790      2.746811
  C       0.396313     -0.818118      1.329989
  C       1.341606     -2.361686      3.034420
  C      -1.104990     -2.246613      2.843486
  C      -2.594270     -1.759093      2.736492
  C      -3.057260     -1.042779      4.017957
  C      -2.833154     -0.763508      1.580168
  C      -8.799913     -3.355313      0.646672
  C      -8.405017     -4.512478      1.562079
  C      -9.374192     -4.840813      2.724007
  C      -9.828565     -3.563357      3.448867
  C     -10.630653     -5.518104      2.148632
  C      -8.748321     -5.867782      3.705639
  C      -7.394547     -5.662545      4.484279
  C      -7.225795     -6.941368      5.347186
  C      -7.534220     -4.501679      5.473915
  C       1.610096     -2.875190      7.972561
  C       0.377950     -3.325801      7.185424
  C       0.102959     -4.855042      7.156911
  C      -0.281793     -5.362822      8.553475
  C       1.403633     -5.569615      6.739224
  C      -0.927772     -5.252723      6.047394
  C      -2.489066     -5.079123      6.091629
  C      -2.770769     -3.652534      6.592726
  C      -3.158886     -6.118453      7.007097
  H       1.729593      1.067782      2.923621
  H       1.384805      1.372023      4.634805
  H       2.354189     -0.035230      4.168449
  H      -0.008540     -0.685474      4.781389
  H      -0.631342      0.444180      3.573564
  H       0.261947     -1.608709      0.575502
  H      -0.307551     -0.008486      1.099850
  H       1.414771     -0.420084      1.212232
  H       1.282968     -2.756644      4.061076
  H       2.324319     -1.884202      2.909792
  H       1.295354     -3.215502      2.341071
  H      -0.986819     -3.025894      2.071604
  H      -1.061932     -2.791270      3.801981
  H      -3.798905     -0.265802      3.776486
  H      -2.230680     -0.558381      4.547851
  H      -3.540958     -1.750099      4.693726
  H      -3.915519     -0.577222      1.493631
  H      -2.345069      0.195419      1.801801
  H      -2.470914     -1.103966      0.601586
  H      -8.035451     -3.219572     -0.135137
  H      -9.763999     -3.522826      0.143747
  H      -8.874892     -2.398526      1.185859
  H      -7.411349     -4.329376      1.992154
  H      -8.286235     -5.425301      0.945120
  H     -10.490875     -2.966693      2.805466
  H     -10.392869     -3.818438      4.359050
  H      -8.990622     -2.929450      3.757034
  H     -11.361294     -5.752414      2.938465
  H     -10.369890     -6.460369      1.643013
  H     -11.132426     -4.867655      1.416726
  H      -8.696778     -6.829719      3.169717
  H      -9.497620     -6.046322      4.496071
  H      -6.274670     -6.882220      5.896579
  H      -7.218671     -7.857881      4.739210
  H      -8.051707     -7.025771      6.068862
  H      -8.492153     -4.581195      6.007265
  H      -6.722135     -4.524293      6.206860
  H      -7.471023     -3.527668      4.979836
  H       1.580621     -3.226575      9.014671
  H       2.545456     -3.234992      7.522924
  H       1.659999     -1.776968      7.999206
  H       0.473914     -2.973051      6.143611
  H      -0.497571     -2.809247      7.598992
  H      -0.499278     -6.441162      8.532175
  H      -1.162672     -4.848957      8.962659
  H       0.545399     -5.210131      9.262403
  H       1.244371     -6.656625      6.677807
  H       2.210989     -5.391576      7.462435
  H       1.747200     -5.221257      5.751392
  H      -0.749212     -6.322249      5.865597
  H      -0.587399     -4.729458      5.138137
  H      -2.404566     -3.546524      7.622375
  H      -2.184129     -2.955459      5.976593
  H      -4.718392     -3.458068      7.375889
  H      -4.251032     -5.984421      6.975944
  H      -2.933777     -7.131429      6.639583
  H      -2.824262     -6.053175      8.050589
  N      -6.112856     -2.446155      2.860685
  H      -5.717136     -1.641600      3.348287
  H      -7.124650     -2.448206      3.006385
  H      -5.948968     -2.302303      1.862348
  N      -4.831236     -3.403527      5.429779
  N      -4.156454     -3.177314      6.567613
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.542133161861
  N      -3.382323     -2.995545      2.549926
  C      -3.342455     -3.533548      1.194800
  C      -2.986985     -5.009031      1.186872
  N      -3.862463     -5.739029      2.126114
  C      -5.112935     -6.204583      1.508267
  C      -6.095996     -6.558446      2.602145
  N      -6.173245     -5.502781      3.608495
  Mo     -4.519900     -4.259121      3.802099
  N      -3.016741     -5.269611      4.682971
  C      -2.270966     -6.243175      3.896386
  C      -3.153584     -6.830400      2.818548
  H      -1.910851     -7.085192      4.511896
  H      -1.364015     -5.795555      3.435088
  H      -3.904730     -7.473215      3.293358
  H      -2.578384     -7.440779      2.097291
  H      -7.065037     -6.742948      2.115531
  H      -5.814014     -7.530742      3.056577
  H      -5.511848     -5.382665      0.897473
  H      -4.934177     -7.075628      0.844583
  H      -2.590775     -3.023662      0.569855
  H      -4.308352     -3.393268      0.654303
  H      -1.950290     -5.118911      1.533456
  H      -3.062513     -5.453447      0.175356
  C       1.504026      0.566467      3.895624
  C       0.211254     -0.246883      3.792967
  C       0.205460     -1.393290      2.756453
  C       0.433756     -0.839713      1.338558
  C       1.352501     -2.375425      3.065776
  C      -1.090677     -2.254050      2.843837
  C      -2.576535     -1.759806      2.726588
  C      -3.039152     -1.037952      4.004299
  C      -2.803297     -0.766183      1.566355
  C      -8.855813     -3.348828      0.669618
  C      -8.438434     -4.510461      1.568321
  C      -9.380487     -4.847686      2.749234
  C      -9.817133     -3.574202      3.493380
  C     -10.649832     -5.522544      2.198278
  C      -8.736349     -5.881828      3.711927
  C      -7.375678     -5.684498      4.483790
  C      -7.197291     -6.977491      5.323579
  C      -7.519841     -4.540435      5.492289
  C       1.591356     -2.857919      7.958165
  C       0.361756     -3.312810      7.169541
  C       0.081271     -4.841612      7.156841
  C      -0.317575     -5.332143      8.555716
  C       1.381917     -5.567898      6.758645
  C      -0.942332     -5.246006      6.044790
  C      -2.505118     -5.073525      6.077403
  C      -2.792408     -3.648816      6.577472
  C      -3.181813     -6.111112      6.990449
  H       1.762865      1.045761      2.940066
  H       1.392457      1.365575      4.643121
  H       2.359356     -0.052042      4.203307
  H      -0.018136     -0.679701      4.783174
  H      -0.612364      0.445246      3.556936
  H       0.306044     -1.634660      0.587502
  H      -0.264541     -0.029314      1.094305
  H       1.454699     -0.445396      1.230395
  H       1.278575     -2.761925      4.094844
  H       2.338442     -1.902335      2.950411
  H       1.311304     -3.233834      2.377859
  H      -0.968751     -3.035763      2.075025
  H      -1.055341     -2.795540      3.804570
  H      -3.789595     -0.270856      3.758186
  H      -2.214005     -0.540982      4.524493
  H      -3.515090     -1.739814      4.690510
  H      -3.883347     -0.572229      1.470543
  H      -2.310566      0.189344      1.792114
  H      -2.435572     -1.109506      0.590906
  H      -8.106038     -3.202767     -0.124772
  H      -9.827717     -3.517443      0.181923
  H      -8.926667     -2.394995      1.214968
  H      -7.435308     -4.328826      1.977809
  H      -8.331502     -5.418061      0.940917
  H     -10.483116     -2.963655      2.867406
  H     -10.372065     -3.837258      4.407120
  H      -8.966684     -2.955613      3.799160
  H     -11.362497     -5.763757      3.002338
  H     -10.396738     -6.460727      1.681055
  H     -11.170227     -4.869271      1.481962
  H      -8.687880     -6.837588      3.164157
  H      -9.478440     -6.069222      4.506983
  H      -6.239716     -6.928085      5.862308
  H      -7.198135     -7.884333      4.701492
  H      -8.014377     -7.073005      6.053967
  H      -8.484711     -4.625000      6.012301
  H      -6.720531     -4.582725      6.239499
  H      -7.445167     -3.559371      5.014952
  H       1.558263     -3.203312      9.002176
  H       2.527612     -3.221228      7.513423
  H       1.642248     -1.759674      7.978918
  H       0.465432     -2.972575      6.124034
  H      -0.514495     -2.789431      7.573217
  H      -0.537870     -6.410056      8.544237
  H      -1.200725     -4.812087      8.951734
  H       0.503443     -5.174438      9.270610
  H       1.216814     -6.654443      6.706080
  H       2.182830     -5.387450      7.488324
  H       1.738660     -5.232164      5.771239
  H      -0.765370     -6.317032      5.871638
  H      -0.597246     -4.728156      5.134441
  H      -2.425669     -3.543826      7.607401
  H      -2.197799     -2.951754      5.967472
  H      -4.740448     -3.412377      7.356662
  H      -4.272764     -5.972378      6.953583
  H      -2.956306     -7.125970      6.628289
  H      -2.851908     -6.040593      8.034735
  N      -6.110903     -2.432790      2.842328
  H      -5.705627     -1.646951      3.351500
  H      -7.122991     -2.427051      2.982803
  H      -5.943100     -2.271341      1.847222
  N      -4.850978     -3.367881      5.399714
  N      -4.173230     -3.163630      6.544943
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.543573530809
  N      -3.376741     -2.991781      2.508509
  C      -3.328412     -3.532888      1.152026
  C      -2.969134     -5.009011      1.152153
  N      -3.845912     -5.734321      2.094733
  C      -5.100325     -6.193380      1.478408
  C      -6.084647     -6.550482      2.572056
  N      -6.153855     -5.507060      3.594528
  Mo     -4.502710     -4.251022      3.764163
  N      -3.008328     -5.259795      4.654799
  C      -2.258010     -6.241483      3.875926
  C      -3.136934     -6.826721      2.790044
  H      -1.906285     -7.084209      4.495868
  H      -1.346436     -5.797536      3.422324
  H      -3.889269     -7.472299      3.258911
  H      -2.556546     -7.434620      2.070988
  H      -7.056634     -6.721737      2.084163
  H      -5.809904     -7.532319      3.010820
  H      -5.497641     -5.365729      0.873428
  H      -4.925714     -7.060136      0.808857
  H      -2.575026     -3.024310      0.528534
  H      -4.292061     -3.395743      0.608838
  H      -1.933370     -5.116495      1.502493
  H      -3.040253     -5.457943      0.142458
  C       1.513709      0.554347      3.887968
  C       0.216150     -0.249969      3.776170
  C       0.212551     -1.400498      2.744206
  C       0.449303     -0.853271      1.325691
  C       1.356384     -2.383944      3.062375
  C      -1.086550     -2.257894      2.825683
  C      -2.567403     -1.756842      2.688339
  C      -3.038521     -1.022811      3.956648
  C      -2.775977     -0.766827      1.521240
  C      -8.889487     -3.302434      0.749322
  C      -8.457661     -4.484910      1.613718
  C      -9.377609     -4.847970      2.804333
  C      -9.802517     -3.592220      3.585890
  C     -10.657626     -5.511400      2.262752
  C      -8.710278     -5.902514      3.728371
  C      -7.339744     -5.715072      4.482368
  C      -7.141002     -7.027163      5.286270
  C      -7.474788     -4.596849      5.519470
  C       1.537165     -2.855557      8.016251
  C       0.319548     -3.312977      7.210563
  C       0.044669     -4.842153      7.189874
  C      -0.385724     -5.333104      8.579443
  C       1.355105     -5.567492      6.821172
  C      -0.952906     -5.245111      6.054636
  C      -2.513326     -5.064288      6.057435
  C      -2.797269     -3.633027      6.542398
  C      -3.216228     -6.090292      6.962542
  H       1.785708      1.027122      2.932911
  H       1.400267      1.357897      4.630356
  H       2.361298     -0.068656      4.207350
  H      -0.026203     -0.676339      4.765653
  H      -0.600185      0.446611      3.528986
  H       0.323375     -1.651321      0.577589
  H      -0.245382     -0.042068      1.073887
  H       1.471977     -0.462459      1.221219
  H       1.276362     -2.766294      4.092091
  H       2.343349     -1.912492      2.950135
  H       1.318019     -3.245342      2.377976
  H      -0.958460     -3.044963      2.063336
  H      -1.064381     -2.792605      3.791031
  H      -3.801682     -0.270625      3.702005
  H      -2.218878     -0.504187      4.463755
  H      -3.502431     -1.719034      4.657981
  H      -3.854044     -0.572583      1.407761
  H      -2.286904      0.189854      1.751095
  H      -2.392064     -1.113581      0.553739
  H      -8.156301     -3.139190     -0.056596
  H      -9.871261     -3.458147      0.277287
  H      -8.947763     -2.362076      1.318892
  H      -7.447316     -4.311329      2.008878
  H      -8.366589     -5.377090      0.965367
  H     -10.472604     -2.962841      2.983194
  H     -10.348635     -3.877446      4.497829
  H      -8.947369     -2.982293      3.899859
  H     -11.355452     -5.765564      3.075725
  H     -10.414883     -6.440308      1.723841
  H     -11.189346     -4.844056      1.568040
  H      -8.660230     -6.842234      3.153499
  H      -9.439530     -6.115586      4.528701
  H      -6.170067     -6.991988      5.800604
  H      -7.160297     -7.918569      4.643136
  H      -7.937445     -7.140468      6.036569
  H      -8.446831     -4.681068      6.026019
  H      -6.683598     -4.673867      6.274375
  H      -7.378910     -3.604368      5.071823
  H       1.496272     -3.210871      9.056776
  H       2.481324     -3.206505      7.578106
  H       1.578300     -1.757114      8.047534
  H       0.433998     -2.969879      6.167606
  H      -0.563359     -2.793238      7.605094
  H      -0.603636     -6.411333      8.563429
  H      -1.279328     -4.813808      8.952634
  H       0.417427     -5.172529      9.313829
  H       1.191134     -6.653674      6.760392
  H       2.137870     -5.390242      7.571128
  H       1.736118     -5.228076      5.844472
  H      -0.776038     -6.316969      5.886562
  H      -0.588386     -4.728771      5.151382
  H      -2.449697     -3.521116      7.577858
  H      -2.185418     -2.950021      5.930999
  H      -4.742343     -3.328163      7.313472
  H      -4.303525     -5.935644      6.908639
  H      -3.000163     -7.111057      6.611975
  H      -2.901338     -6.016045      8.011304
  N      -6.111326     -2.434106      2.784469
  H      -5.708006     -1.654364      3.304415
  H      -7.124090     -2.427871      2.918966
  H      -5.935036     -2.266629      1.791915
  N      -4.845796     -3.333175      5.343730
  N      -4.168349     -3.132172      6.489083
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.544782266687
  N      -3.374975     -3.002752      2.480753
  C      -3.323000     -3.531836      1.118405
  C      -2.959389     -5.009514      1.117971
  N      -3.833323     -5.728693      2.065735
  C      -5.095739     -6.171106      1.454507
  C      -6.084375     -6.524596      2.547572
  N      -6.149940     -5.488088      3.582662
  Mo     -4.483017     -4.244021      3.745311
  N      -2.990830     -5.254986      4.631322
  C      -2.245284     -6.246191      3.851376
  C      -3.127463     -6.824444      2.760375
  H      -1.902886     -7.092505      4.472641
  H      -1.330280     -5.809568      3.400988
  H      -3.882246     -7.471727      3.223110
  H      -2.542900     -7.431522      2.043506
  H      -7.058444     -6.685685      2.056644
  H      -5.815961     -7.514447      2.972638
  H      -5.484065     -5.333599      0.856747
  H      -4.932597     -7.034045      0.777607
  H      -2.569212     -3.019152      0.499232
  H      -4.286270     -3.393867      0.578415
  H      -1.922623     -5.116969      1.465597
  H      -3.032037     -5.460335      0.109264
  C       1.500311      0.550116      3.882390
  C       0.203875     -0.254901      3.766815
  C       0.209848     -1.415669      2.746823
  C       0.456890     -0.885147      1.324064
  C       1.355074     -2.392170      3.082678
  C      -1.088374     -2.275925      2.823487
  C      -2.564214     -1.768038      2.675111
  C      -3.035346     -1.032221      3.943804
  C      -2.763782     -0.774317      1.509236
  C      -8.904244     -3.317390      0.754883
  C      -8.485846     -4.505276      1.619626
  C      -9.381364     -4.833964      2.837928
  C      -9.760565     -3.562781      3.618823
  C     -10.693792     -5.473600      2.341970
  C      -8.701933     -5.897758      3.745310
  C      -7.321514     -5.721488      4.478942
  C      -7.104969     -7.053409      5.244395
  C      -7.448481     -4.634666      5.548850
  C       1.463244     -2.819147      8.062872
  C       0.278146     -3.304005      7.224427
  C       0.028933     -4.836700      7.203352
  C      -0.429105     -5.326249      8.584948
  C       1.357497     -5.546128      6.866119
  C      -0.937462     -5.251069      6.047753
  C      -2.494284     -5.076982      6.038612
  C      -2.779527     -3.645112      6.518859
  C      -3.208857     -6.103880      6.929740
  H       1.782894      1.011619      2.925094
  H       1.379098      1.362400      4.613919
  H       2.343989     -0.069014      4.218420
  H      -0.047057     -0.669716      4.758436
  H      -0.611366      0.437373      3.505291
  H       0.341417     -1.694392      0.586243
  H      -0.236678     -0.079553      1.052343
  H       1.479629     -0.493372      1.224200
  H       1.268813     -2.761968      4.115855
  H       2.340143     -1.917356      2.970880
  H       1.326180     -3.263101      2.409818
  H      -0.954139     -3.061593      2.060872
  H      -1.075859     -2.808910      3.790808
  H      -3.806724     -0.285602      3.694277
  H      -2.215036     -0.503118      4.438274
  H      -3.489891     -1.727999      4.655098
  H      -3.839943     -0.578591      1.385234
  H      -2.278149      0.183577      1.743844
  H      -2.368230     -1.121065      0.546923
  H      -8.188581     -3.179234     -0.071151
  H      -9.901261     -3.448815      0.307877
  H      -8.921934     -2.375757      1.323826
  H      -7.463049     -4.348118      1.989379
  H      -8.442832     -5.402696      0.981380
  H     -10.434845     -2.924216      3.030309
  H     -10.283773     -3.829038      4.548926
  H      -8.885394     -2.960952      3.898853
  H     -11.364210     -5.704033      3.184432
  H     -10.488183     -6.411418      1.802736
  H     -11.234825     -4.799246      1.661426
  H      -8.658553     -6.830382      3.158494
  H      -9.422050     -6.111999      4.553564
  H      -6.127420     -7.029757      5.746283
  H      -7.132508     -7.926017      4.577090
  H      -7.885586     -7.195573      6.007057
  H      -8.407363     -4.757792      6.072297
  H      -6.636554     -4.720695      6.284333
  H      -7.393677     -3.625186      5.134253
  H       1.398356     -3.166567      9.104883
  H       2.427431     -3.154407      7.656436
  H       1.482420     -1.719737      8.086281
  H       0.416981     -2.967762      6.183049
  H      -0.623642     -2.794013      7.588899
  H      -0.637073     -6.406395      8.569565
  H      -1.336764     -4.809961      8.928743
  H       0.353914     -5.151910      9.337693
  H       1.209332     -6.634596      6.805471
  H       2.121514     -5.355756      7.632297
  H       1.754484     -5.204199      5.897204
  H      -0.748356     -6.321637      5.883228
  H      -0.565761     -4.731277      5.150195
  H      -2.449247     -3.537565      7.560770
  H      -2.165522     -2.972428      5.896129
  H      -4.708545     -3.310373      7.295666
  H      -4.293588     -5.939142      6.870306
  H      -3.003902     -7.128220      6.584071
  H      -2.899394     -6.031001      7.980763
  N      -6.096155     -2.421926      2.784747
  H      -5.676655     -1.663030      3.322972
  H      -7.107108     -2.402003      2.929227
  H      -5.919682     -2.236792      1.795763
  N      -4.829936     -3.323224      5.309875
  N      -4.145157     -3.143441      6.456199
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.545529902315
  N      -3.382268     -2.982584      2.442364
  C      -3.325287     -3.516417      1.082118
  C      -2.955792     -4.994677      1.082746
  N      -3.827042     -5.719083      2.028835
  C      -5.089480     -6.163602      1.422579
  C      -6.070119     -6.525048      2.520701
  N      -6.126376     -5.500298      3.568610
  Mo     -4.479238     -4.227984      3.707582
  N      -2.991082     -5.233856      4.604041
  C      -2.244694     -6.227484      3.826792
  C      -3.118865     -6.807473      2.728714
  H      -1.909570     -7.075304      4.448871
  H      -1.325953     -5.792018      3.384030
  H      -3.873345     -7.458875      3.187189
  H      -2.525266     -7.413343      2.018070
  H      -7.048072     -6.677644      2.035295
  H      -5.800339     -7.519480      2.932607
  H      -5.481732     -5.323653      0.829794
  H      -4.929295     -7.023383      0.740195
  H      -2.574283     -3.001575      0.463011
  H      -4.289986     -3.384729      0.543583
  H      -1.919662     -5.098957      1.433240
  H      -3.022529     -5.443966      0.072610
  C       1.516196      0.520107      3.905088
  C       0.209229     -0.264211      3.769190
  C       0.210500     -1.424072      2.748341
  C       0.479523     -0.895897      1.328679
  C       1.339159     -2.415791      3.095574
  C      -1.098545     -2.267687      2.810169
  C      -2.567795     -1.748656      2.640628
  C      -3.053757     -1.002410      3.895698
  C      -2.746451     -0.756108      1.470243
  C      -8.918553     -3.315023      0.808110
  C      -8.489262     -4.514616      1.653316
  C      -9.356581     -4.842310      2.893178
  C      -9.697935     -3.575480      3.694711
  C     -10.688953     -5.455827      2.421458
  C      -8.667706     -5.924337      3.773091
  C      -7.276455     -5.756486      4.485568
  C      -7.046226     -7.098876      5.228316
  C      -7.374539     -4.686382      5.574961
  C       1.431077     -2.830830      8.098569
  C       0.255123     -3.306567      7.241996
  C      -0.010154     -4.836626      7.224655
  C      -0.500446     -5.310762      8.600396
  C       1.317415     -5.560407      6.916590
  C      -0.958518     -5.248557      6.052294
  C      -2.510729     -5.058631      6.016607
  C      -2.790116     -3.619645      6.482938
  C      -3.250934     -6.077208      6.893746
  H       1.821331      0.976499      2.952187
  H       1.396442      1.334852      4.634156
  H       2.344384     -0.112019      4.254892
  H      -0.063293     -0.676582      4.756463
  H      -0.590641      0.441791      3.496026
  H       0.363496     -1.703516      0.589174
  H      -0.201764     -0.082237      1.049656
  H       1.507943     -0.516045      1.241298
  H       1.238367     -2.785432      4.127831
  H       2.331362     -1.953892      2.993501
  H       1.306294     -3.286430      2.422544
  H      -0.963538     -3.055665      2.050220
  H      -1.105615     -2.799983      3.777736
  H      -3.840374     -0.276341      3.633879
  H      -2.243769     -0.446316      4.377629
  H      -3.491523     -1.696108      4.618237
  H      -3.821166     -0.563694      1.328213
  H      -2.267577      0.203465      1.711425
  H      -2.332889     -1.102247      0.515488
  H      -8.225209     -3.178999     -0.036833
  H      -9.929765     -3.432557      0.390270
  H      -8.909318     -2.378636      1.385571
  H      -7.455763     -4.371336      1.994937
  H      -8.477435     -5.408517      1.009055
  H     -10.371665     -2.920004      3.123654
  H     -10.208778     -3.842345      4.631773
  H      -8.810241     -2.988794      3.965901
  H     -11.343473     -5.682919      3.277429
  H     -10.514877     -6.391530      1.867854
  H     -11.231801     -4.763980      1.760267
  H      -8.633160     -6.846838      3.170492
  H      -9.373115     -6.154710      4.590003
  H      -6.054948     -7.086506      5.702983
  H      -7.099165     -7.963596      4.551810
  H      -7.805210     -7.246231      6.011846
  H      -8.333191     -4.793535      6.102635
  H      -6.560901     -4.803610      6.302664
  H      -7.290238     -3.671878      5.177052
  H       1.348109     -3.178115      9.139338
  H       2.398953     -3.172790      7.706926
  H       1.457529     -1.731526      8.122272
  H       0.414958     -2.975791      6.201882
  H      -0.647139     -2.784543      7.588217
  H      -0.719872     -6.388760      8.590472
  H      -1.408882     -4.780363      8.919653
  H       0.269506     -5.137028      9.366691
  H       1.159945     -6.647732      6.857395
  H       2.068868     -5.374297      7.696073
  H       1.734572     -5.224846      5.953613
  H      -0.773041     -6.320699      5.894249
  H      -0.566115     -4.734757      5.159915
  H      -2.481102     -3.505029      7.530147
  H      -2.160310     -2.958744      5.863476
  H      -4.725326     -3.231192      7.242675
  H      -4.333020     -5.899933      6.817541
  H      -3.053557     -7.103252      6.548261
  H      -2.958125     -6.012352      7.950670
  N      -6.117471     -2.425095      2.721342
  H      -5.708812     -1.663368      3.263942
  H      -7.129546     -2.412809      2.865299
  H      -5.936970     -2.233454      1.734687
  N      -4.836676     -3.284511      5.255541
  N      -4.152237     -3.104061      6.403941
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.546056491453
  N      -3.374164     -2.974145      2.417273
  C      -3.307279     -3.514317      1.061384
  C      -2.935204     -4.991534      1.069427
  N      -3.807893     -5.713356      2.013449
  C      -5.071048     -6.155912      1.409001
  C      -6.047430     -6.518831      2.509678
  N      -6.106939     -5.496450      3.557120
  Mo     -4.466059     -4.213661      3.685544
  N      -2.985610     -5.209951      4.589564
  C      -2.241715     -6.212765      3.824439
  C      -3.104601     -6.797263      2.721013
  H      -1.916076     -7.057217      4.455487
  H      -1.317272     -5.783520      3.386639
  H      -3.861254     -7.451118      3.172217
  H      -2.500196     -7.402231      2.018634
  H      -7.025306     -6.675529      2.026465
  H      -5.771629     -7.510280      2.923044
  H      -5.463572     -5.314470      0.818706
  H      -4.915606     -7.015771      0.724817
  H      -2.553378     -2.999398      0.446214
  H      -4.269665     -3.387162      0.517869
  H      -1.900261     -5.091444      1.425067
  H      -2.995783     -5.444959      0.060618
  C       1.534880      0.526844      3.855857
  C       0.226194     -0.256412      3.730114
  C       0.219768     -1.421487      2.715677
  C       0.482840     -0.902076      1.291568
  C       1.347122     -2.414917      3.062674
  C      -1.091031     -2.260381      2.785813
  C      -2.559210     -1.739395      2.614372
  C      -3.050217     -0.988132      3.861838
  C      -2.728518     -0.751234      1.439439
  C      -8.981581     -3.291213      0.846254
  C      -8.506196     -4.486587      1.673811
  C      -9.345892     -4.839883      2.926142
  C      -9.680986     -3.588406      3.751902
  C     -10.682638     -5.456311      2.471075
  C      -8.640225     -5.933605      3.777601
  C      -7.243880     -5.776233      4.483938
  C      -7.007120     -7.135274      5.195772
  C      -7.328742     -4.732951      5.601302
  C       1.395086     -2.868033      8.203382
  C       0.238663     -3.319594      7.307741
  C      -0.040399     -4.847604      7.261296
  C      -0.552466     -5.341009      8.622590
  C       1.287572     -5.572200      6.958900
  C      -0.974492     -5.237351      6.067752
  C      -2.525678     -5.037775      6.006881
  C      -2.813034     -3.597659      6.468818
  C      -3.286862     -6.054173      6.868117
  H       1.838323      0.975351      2.898554
  H       1.418362      1.347582      4.578729
  H       2.363114     -0.103715      4.208694
  H      -0.041538     -0.663982      4.720994
  H      -0.573955      0.449900      3.457753
  H       0.366177     -1.715014      0.558029
  H      -0.201074     -0.091333      1.008919
  H       1.510290     -0.521002      1.198068
  H       1.252109     -2.777476      4.098125
  H       2.340372     -1.957348      2.950589
  H       1.306598     -3.290240      2.396154
  H      -0.960965     -3.048619      2.025651
  H      -1.096340     -2.790185      3.754237
  H      -3.846806     -0.275973      3.593512
  H      -2.244310     -0.413382      4.329269
  H      -3.475158     -1.675394      4.596781
  H      -3.801958     -0.560493      1.285981
  H      -2.252827      0.209279      1.682758
  H      -2.303650     -1.098808      0.489965
  H      -8.307116     -3.130111     -0.008957
  H      -9.996591     -3.432545      0.445389
  H      -8.987247     -2.360002      1.431796
  H      -7.470673     -4.318396      1.998591
  H      -8.488010     -5.377317      1.020419
  H     -10.373504     -2.931903      3.205157
  H     -10.167184     -3.872379      4.697153
  H      -8.793425     -2.997756      4.009411
  H     -11.316370     -5.705191      3.336536
  H     -10.513340     -6.379747      1.896235
  H     -11.244641     -4.756143      1.835195
  H      -8.603471     -6.841341      3.152496
  H      -9.338066     -6.188131      4.593913
  H      -6.010606     -7.134863      5.660759
  H      -7.069937     -7.986536      4.503402
  H      -7.756949     -7.297816      5.984962
  H      -8.269551     -4.869256      6.154406
  H      -6.493885     -4.854469      6.302521
  H      -7.272270     -3.707579      5.227469
  H       1.277848     -3.224525      9.237546
  H       2.369652     -3.218202      7.836577
  H       1.434490     -1.769510      8.239594
  H       0.432899     -2.976116      6.277587
  H      -0.666669     -2.792092      7.634351
  H      -0.780508     -6.416667      8.592380
  H      -1.460146     -4.807955      8.938835
  H       0.209558     -5.185970      9.400359
  H       1.127352     -6.658043      6.882622
  H       2.031465     -5.398931      7.748388
  H       1.714708     -5.223184      6.004959
  H      -0.793074     -6.309024      5.900560
  H      -0.563185     -4.717428      5.187209
  H      -2.522776     -3.487674      7.521422
  H      -2.173549     -2.932440      5.865025
  H      -4.753211     -3.167000      7.212376
  H      -4.366325     -5.868255      6.774228
  H      -3.090546     -7.080516      6.522747
  H      -3.012542     -5.995882      7.930352
  N      -6.126638     -2.425587      2.687931
  H      -5.720630     -1.669648      3.240325
  H      -7.138599     -2.417061      2.833528
  H      -5.945732     -2.222442      1.703801
  N      -4.842409     -3.255734      5.219131
  N      -4.172634     -3.079633      6.376083
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.546635219980
  N      -3.371261     -2.952295      2.393381
  C      -3.302510     -3.496774      1.039946
  C      -2.929930     -4.972928      1.051731
  N      -3.804808     -5.694734      1.993780
  C      -5.069473     -6.131162      1.388275
  C      -6.046166     -6.497214      2.487447
  N      -6.095789     -5.485849      3.545599
  Mo     -4.461177     -4.193119      3.662049
  N      -2.985563     -5.191054      4.574128
  C      -2.242674     -6.194834      3.810729
  C      -3.102321     -6.777957      2.703155
  H      -1.921256     -7.041211      4.441791
  H      -1.315300     -5.767139      3.376462
  H      -3.858509     -7.434091      3.151176
  H      -2.494050     -7.381623      2.002917
  H      -7.026051     -6.641741      2.004632
  H      -5.777119     -7.494295      2.891264
  H      -5.458969     -5.285481      0.802266
  H      -4.918351     -6.987573      0.699018
  H      -2.549047     -2.982357      0.423365
  H      -4.265474     -3.373094      0.496061
  H      -1.895947     -5.072124      1.410651
  H      -2.987117     -5.426580      0.042900
  C       1.540215      0.513538      3.890180
  C       0.228851     -0.260813      3.740092
  C       0.230747     -1.421858      2.721230
  C       0.513266     -0.897859      1.302552
  C       1.348656     -2.422186      3.078326
  C      -1.084894     -2.253099      2.774022
  C      -2.548195     -1.723550      2.589335
  C      -3.042003     -0.962995      3.828982
  C      -2.703092     -0.742703      1.406288
  C      -9.035111     -3.341883      0.846630
  C      -8.541374     -4.526909      1.679376
  C      -9.348681     -4.861914      2.958338
  C      -9.651467     -3.601796      3.783066
  C     -10.700306     -5.476378      2.545706
  C      -8.624770     -5.949086      3.800151
  C      -7.219385     -5.781397      4.486295
  C      -6.962223     -7.142213      5.188202
  C      -7.296865     -4.745584      5.610350
  C       1.391260     -2.891486      8.218724
  C       0.236956     -3.331871      7.314624
  C      -0.062396     -4.856293      7.271510
  C      -0.595012     -5.337568      8.629049
  C       1.258382     -5.599703      6.983255
  C      -0.990762     -5.237991      6.070808
  C      -2.538801     -5.022157      5.995788
  C      -2.818190     -3.578802      6.457937
  C      -3.316854     -6.031591      6.850782
  H       1.862892      0.962408      2.939368
  H       1.416813      1.333287      4.613011
  H       2.358251     -0.123316      4.255415
  H      -0.058087     -0.670880      4.724523
  H      -0.562005      0.452093      3.457719
  H       0.403453     -1.707593      0.564433
  H      -0.164917     -0.084099      1.015030
  H       1.542878     -0.519305      1.223460
  H       1.240773     -2.787559      4.111628
  H       2.345764     -1.970028      2.978344
  H       1.310367     -3.295348      2.408848
  H      -0.952379     -3.040223      2.013192
  H      -1.103761     -2.785210      3.740756
  H      -3.848726     -0.264509      3.555358
  H      -2.239579     -0.370986      4.282140
  H      -3.453158     -1.645110      4.576212
  H      -3.774607     -0.548141      1.243949
  H      -2.223806      0.216878      1.646099
  H      -2.274526     -1.099221      0.461743
  H      -8.378697     -3.194219     -0.024982
  H     -10.059111     -3.487651      0.471778
  H      -9.026615     -2.401971      1.418210
  H      -7.497261     -4.358431      1.973657
  H      -8.542432     -5.426569      1.037968
  H     -10.351782     -2.943867      3.248155
  H     -10.116319     -3.873918      4.742361
  H      -8.752905     -3.016994      4.015176
  H     -11.312868     -5.712507      3.429740
  H     -10.553343     -6.407259      1.976677
  H     -11.274717     -4.779632      1.917277
  H      -8.591509     -6.857429      3.176125
  H      -9.308409     -6.209233      4.626988
  H      -5.955096     -7.141699      5.629563
  H      -7.040689     -7.992782      4.496460
  H      -7.693480     -7.305633      5.993836
  H      -8.234763     -4.881261      6.168413
  H      -6.457891     -4.875020      6.306189
  H      -7.235258     -3.718451      5.242160
  H       1.261611     -3.243651      9.252843
  H       2.364662     -3.253806      7.860862
  H       1.443086     -1.793415      8.252366
  H       0.445176     -2.994761      6.284914
  H      -0.664322     -2.790783      7.630218
  H      -0.838123     -6.409860      8.600249
  H      -1.498162     -4.790747      8.934996
  H       0.161929     -5.190826      9.413379
  H       1.084584     -6.683547      6.908691
  H       1.998214     -5.434022      7.778065
  H       1.696917     -5.258555      6.031754
  H      -0.818759     -6.311605      5.906537
  H      -0.565271     -4.724460      5.192795
  H      -2.532137     -3.475418      7.512668
  H      -2.168822     -2.918197      5.859332
  H      -4.754636     -3.115164      7.186957
  H      -4.393241     -5.834137      6.750113
  H      -3.128244     -7.058153      6.501751
  H      -3.050293     -5.981869      7.915361
  N      -6.124359     -2.406200      2.656318
  H      -5.721636     -1.652948      3.215353
  H      -7.135840     -2.398464      2.800694
  H      -5.940089     -2.194601      1.674349
  N      -4.836007     -3.233589      5.193236
  N      -4.170077     -3.054645      6.346720
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.547110796452
  N      -3.376772     -2.947320      2.375085
  C      -3.301025     -3.495101      1.023070
  C      -2.924640     -4.969381      1.041122
  N      -3.802355     -5.691379      1.979608
  C      -5.067866     -6.121841      1.370369
  C      -6.049897     -6.490823      2.463359
  N      -6.096669     -5.487228      3.528642
  Mo     -4.465238     -4.189323      3.643925
  N      -2.987296     -5.179950      4.564590
  C      -2.245278     -6.187019      3.805420
  C      -3.100893     -6.772264      2.694988
  H      -1.926644     -7.032933      4.439491
  H      -1.315529     -5.762136      3.372425
  H      -3.856099     -7.431517      3.139600
  H      -2.486106     -7.375237      1.999644
  H      -7.030134     -6.627864      1.977130
  H      -5.786099     -7.491984      2.860976
  H      -5.453003     -5.272516      0.786974
  H      -4.919310     -6.975124      0.677024
  H      -2.547229     -2.980265      0.406962
  H      -4.262728     -3.376477      0.475691
  H      -1.892117     -5.064730      1.405402
  H      -2.975408     -5.425391      0.032943
  C       1.533853      0.500530      3.925717
  C       0.218036     -0.261263      3.752380
  C       0.234743     -1.437429      2.751234
  C       0.557648     -0.936068      1.332962
  C       1.337111     -2.438743      3.149974
  C      -1.087758     -2.260971      2.785625
  C      -2.546540     -1.724930      2.578189
  C      -3.050950     -0.961371      3.811204
  C      -2.680092     -0.745497      1.391097
  C      -9.062158     -3.356759      0.847753
  C      -8.562345     -4.535711      1.685624
  C      -9.348001     -4.853433      2.981364
  C      -9.601424     -3.586032      3.813227
  C     -10.722258     -5.442075      2.603521
  C      -8.623762     -5.954358      3.802198
  C      -7.211394     -5.801572      4.475567
  C      -6.948391     -7.176145      5.149144
  C      -7.282895     -4.788571      5.619395
  C       1.375737     -2.857077      8.188137
  C       0.231057     -3.314868      7.280308
  C      -0.064878     -4.839712      7.254587
  C      -0.593856     -5.308626      8.617469
  C       1.255532     -5.585210      6.968803
  C      -0.996051     -5.230115      6.060316
  C      -2.544037     -5.015220      5.989076
  C      -2.825834     -3.574919      6.455930
  C      -3.317018     -6.026225      6.847766
  H       1.888596      0.928251      2.976653
  H       1.400107      1.334652      4.630016
  H       2.333655     -0.139114      4.325131
  H      -0.100108     -0.652823      4.734352
  H      -0.556489      0.455768      3.438509
  H       0.466137     -1.756950      0.604700
  H      -0.109467     -0.125374      1.014430
  H       1.590166     -0.561255      1.276491
  H       1.204038     -2.785561      4.186629
  H       2.339533     -1.995205      3.064335
  H       1.306698     -3.322904      2.494654
  H      -0.948004     -3.051750      2.029625
  H      -1.124979     -2.789181      3.754145
  H      -3.871817     -0.280441      3.534067
  H      -2.257268     -0.349891      4.253026
  H      -3.445421     -1.641905      4.568949
  H      -3.748159     -0.552640      1.205604
  H      -2.207366      0.214976      1.640143
  H      -2.231003     -1.101759      0.456288
  H      -8.417438     -3.224734     -0.034884
  H     -10.092313     -3.500693      0.490232
  H      -9.039469     -2.409528      1.407559
  H      -7.512217     -4.369926      1.960473
  H      -8.578586     -5.440845      1.054009
  H     -10.303559     -2.914607      3.298000
  H     -10.042509     -3.846561      4.786527
  H      -8.682797     -3.020151      4.016597
  H     -11.314150     -5.668692      3.503610
  H     -10.608322     -6.374779      2.029649
  H     -11.301803     -4.734184      1.992475
  H      -8.600925     -6.855076      3.166382
  H      -9.300724     -6.221928      4.632411
  H      -5.933682     -7.191501      5.571425
  H      -7.047467     -8.015565      4.447145
  H      -7.666067     -7.344221      5.965135
  H      -8.206968     -4.950648      6.192998
  H      -6.427726     -4.919120      6.296673
  H      -7.247047     -3.753819      5.270104
  H       1.235792     -3.189037      9.227623
  H       2.353037     -3.225273      7.847354
  H       1.426677     -1.758562      8.201416
  H       0.448318     -2.992790      6.247444
  H      -0.674888     -2.770963      7.578765
  H      -0.839893     -6.380247      8.597480
  H      -1.494472     -4.757524      8.923947
  H       0.166981     -5.158557      9.397452
  H       1.083136     -6.670078      6.908906
  H       1.999929     -5.408556      7.756907
  H       1.687306     -5.255475      6.010612
  H      -0.824945     -6.304729      5.902364
  H      -0.572230     -4.723175      5.177460
  H      -2.541475     -3.479072      7.512101
  H      -2.177600     -2.911906      5.857249
  H      -4.766392     -3.113077      7.174479
  H      -4.393030     -5.828414      6.755517
  H      -3.130743     -7.051130      6.492743
  H      -3.044137     -5.981531      7.910280
  N      -6.136388     -2.404420      2.644093
  H      -5.738170     -1.662537      3.221866
  H      -7.147390     -2.403204      2.788235
  H      -5.950531     -2.169972      1.667313
  N      -4.846616     -3.240009      5.177815
  N      -4.185347     -3.066095      6.335127
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.547553744099
  N      -3.366017     -2.937017      2.350363
  C      -3.286173     -3.491672      1.000212
  C      -2.912377     -4.967609      1.025839
  N      -3.795794     -5.684956      1.962818
  C      -5.062900     -6.108140      1.352469
  C      -6.047740     -6.476930      2.443081
  N      -6.085223     -5.479753      3.514836
  Mo     -4.456664     -4.176103      3.620884
  N      -2.984833     -5.167085      4.549829
  C      -2.247075     -6.182865      3.797190
  C      -3.102407     -6.766446      2.684498
  H      -1.937651     -7.029460      4.434763
  H      -1.312203     -5.767064      3.366869
  H      -3.862732     -7.421742      3.126936
  H      -2.486536     -7.373953      1.994052
  H      -7.029686     -6.603489      1.956809
  H      -5.790848     -7.482679      2.833751
  H      -5.443741     -5.255135      0.771355
  H      -4.918457     -6.959790      0.655999
  H      -2.530350     -2.980979      0.383714
  H      -4.245964     -3.373610      0.449892
  H      -1.881945     -5.064063      1.395572
  H      -2.959132     -5.427165      0.018800
  C       1.549123      0.497319      3.930379
  C       0.230636     -0.257492      3.747034
  C       0.248827     -1.433845      2.745693
  C       0.577798     -0.931909      1.329132
  C       1.348579     -2.437038      3.147194
  C      -1.075042     -2.255766      2.773558
  C      -2.531522     -1.717221      2.555623
  C      -3.043313     -0.949230      3.782508
  C      -2.651698     -0.738258      1.366876
  C      -9.131232     -3.371612      0.870959
  C      -8.599136     -4.540759      1.702406
  C      -9.356624     -4.866059      3.012186
  C      -9.604512     -3.599142      3.846432
  C     -10.733974     -5.464094      2.662064
  C      -8.607232     -5.963875      3.816820
  C      -7.186365     -5.805112      4.472205
  C      -6.906039     -7.182680      5.133184
  C      -7.245973     -4.799885      5.623932
  C       1.350636     -2.878342      8.237598
  C       0.216954     -3.324565      7.310626
  C      -0.085702     -4.847241      7.270834
  C      -0.631709     -5.322671      8.624665
  C       1.234239     -5.597708      6.996308
  C      -1.004991     -5.225493      6.063350
  C      -2.550879     -5.001184      5.976268
  C      -2.830047     -3.558572      6.437455
  C      -3.336487     -6.006667      6.829774
  H       1.915149      0.920339      2.983463
  H       1.413722      1.334136      4.631192
  H       2.341498     -0.145820      4.338851
  H      -0.097343     -0.646651      4.726657
  H      -0.537615      0.463700      3.427177
  H       0.491140     -1.752673      0.600081
  H      -0.088778     -0.121765      1.007486
  H       1.610017     -0.555672      1.278021
  H       1.212057     -2.784625      4.182998
  H       2.351847     -1.994985      3.064742
  H       1.318770     -3.320746      2.491156
  H      -0.932278     -3.046946      2.018444
  H      -1.118704     -2.783558      3.742244
  H      -3.878512     -0.286875      3.502280
  H      -2.258739     -0.318112      4.212081
  H      -3.420642     -1.627815      4.550549
  H      -3.717422     -0.546537      1.167016
  H      -2.183224      0.222845      1.622202
  H      -2.188811     -1.093664      0.438556
  H      -8.502872     -3.230709     -0.021806
  H     -10.164250     -3.533269      0.529654
  H      -9.115646     -2.423066      1.428813
  H      -7.547042     -4.357173      1.959263
  H      -8.611525     -5.447071      1.073387
  H     -10.320846     -2.934113      3.342345
  H     -10.025876     -3.860527      4.828159
  H      -8.686166     -3.026792      4.031106
  H     -11.305725     -5.692647      3.574676
  H     -10.625212     -6.397313      2.088144
  H     -11.331152     -4.761928      2.061425
  H      -8.583877     -6.860376      3.174433
  H      -9.269427     -6.244962      4.654494
  H      -5.881705     -7.199659      5.531740
  H      -7.022128     -8.019889      4.430890
  H      -7.605175     -7.352608      5.965206
  H      -8.161102     -4.969472      6.209289
  H      -6.381488     -4.933173      6.288959
  H      -7.217479     -3.762494      5.281525
  H       1.193408     -3.214763      9.273212
  H       2.330739     -3.250571      7.909349
  H       1.407678     -1.780169      8.257447
  H       0.450169     -2.997032      6.283197
  H      -0.690508     -2.778208      7.599961
  H      -0.883716     -6.392783      8.593941
  H      -1.532267     -4.768975      8.926685
  H       0.121885     -5.183259      9.413787
  H       1.057446     -6.681543      6.929780
  H       1.970705     -5.428113      7.793531
  H       1.678049     -5.266055      6.044338
  H      -0.839560     -6.300692      5.903128
  H      -0.567272     -4.718538      5.187551
  H      -2.557137     -3.461006      7.496399
  H      -2.172848     -2.897216      5.846320
  H      -4.770834     -3.061496      7.144015
  H      -4.410659     -5.800661      6.732259
  H      -3.155906     -7.032567      6.474091
  H      -3.069002     -5.965127      7.893804
  N      -6.131887     -2.396331      2.611139
  H      -5.736278     -1.659859      3.197592
  H      -7.143472     -2.397799      2.752920
  H      -5.944011     -2.151873      1.637427
  N      -4.841443     -3.218252      5.148979
  N      -4.186841     -3.043828      6.308487
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.547931524475
  N      -3.355318     -2.936985      2.327661
  C      -3.271155     -3.497810      0.979561
  C      -2.900588     -4.975721      1.014183
  N      -3.791750     -5.687797      1.949155
  C      -5.058758     -6.103538      1.334517
  C      -6.048533     -6.472502      2.420083
  N      -6.077511     -5.483124      3.499295
  Mo     -4.451771     -4.173627      3.598705
  N      -2.985834     -5.164235      4.538342
  C      -2.252464     -6.188997      3.792394
  C      -3.108320     -6.770749      2.677592
  H      -1.952227     -7.036005      4.433462
  H      -1.312565     -5.783104      3.364306
  H      -3.875031     -7.420509      3.117588
  H      -2.492617     -7.383371      1.991449
  H      -7.031361     -6.587445      1.932842
  H      -5.799437     -7.483096      2.803141
  H      -5.434180     -5.246608      0.755588
  H      -4.916061     -6.953076      0.634639
  H      -2.512933     -2.990577      0.362996
  H      -4.228479     -3.379362      0.425908
  H      -1.873099     -5.073055      1.391404
  H      -2.942089     -5.440046      0.008876
  C       1.544949      0.491691      3.958360
  C       0.227993     -0.261123      3.756015
  C       0.256753     -1.433666      2.749720
  C       0.591918     -0.923501      1.337781
  C       1.357400     -2.435800      3.152365
  C      -1.064423     -2.259450      2.765024
  C      -2.518409     -1.720709      2.535012
  C      -3.039178     -0.948304      3.754708
  C      -2.623712     -0.745773      1.342287
  C      -9.173495     -3.365996      0.898617
  C      -8.626134     -4.536368      1.717761
  C      -9.357504     -4.864381      3.040560
  C      -9.577846     -3.597479      3.882282
  C     -10.746534     -5.450219      2.719732
  C      -8.596366     -5.972012      3.821758
  C      -7.168749     -5.818345      4.463731
  C      -6.878617     -7.201014      5.110704
  C      -7.221086     -4.823560      5.625728
  C       1.328413     -2.872557      8.257181
  C       0.205556     -3.317841      7.317002
  C      -0.099866     -4.839474      7.276400
  C      -0.653287     -5.313049      8.627874
  C       1.220140     -5.593579      7.012533
  C      -1.011809     -5.217651      6.062951
  C      -2.558071     -4.994280      5.965263
  C      -2.842269     -3.551764      6.424576
  C      -3.345634     -6.001465      6.815704
  H       1.925866      0.913627      3.016881
  H       1.400661      1.328943      4.656871
  H       2.329948     -0.152700      4.378713
  H      -0.112404     -0.652431      4.730380
  H      -0.535916      0.462245      3.430007
  H       0.517261     -1.741544      0.604344
  H      -0.078458     -0.116674      1.014538
  H       1.621403     -0.538913      1.296224
  H       1.216055     -2.789764      4.185182
  H       2.359726     -1.990507      3.077972
  H       1.333858     -3.315983      2.491313
  H      -0.914935     -3.048297      2.008728
  H      -1.114010     -2.789695      3.732113
  H      -3.896202     -0.314973      3.472931
  H      -2.268625     -0.288738      4.166646
  H      -3.388918     -1.625664      4.537136
  H      -3.686275     -0.555255      1.125421
  H      -2.159135      0.216360      1.601737
  H      -2.145126     -1.104043      0.422646
  H      -8.562560     -3.223632     -0.005826
  H     -10.212355     -3.527579      0.575136
  H      -9.148403     -2.418166      1.457281
  H      -7.569139     -4.352695      1.955962
  H      -8.647828     -5.441299      1.087107
  H     -10.299501     -2.926670      3.394044
  H      -9.980318     -3.856585      4.872551
  H      -8.650248     -3.034078      4.045673
  H     -11.297814     -5.678131      3.645058
  H     -10.657546     -6.382220      2.140400
  H     -11.353983     -4.742650      2.136109
  H      -8.578231     -6.860276      3.167271
  H      -9.247760     -6.265557      4.663527
  H      -5.846278     -7.222917      5.488241
  H      -7.012406     -8.034558      4.407203
  H      -7.562403     -7.370815      5.955810
  H      -8.124663     -5.009648      6.224041
  H      -6.346191     -4.954286      6.276233
  H      -7.210453     -3.782870      5.292926
  H       1.154418     -3.202000      9.292350
  H       2.310947     -3.252373      7.945027
  H       1.391433     -1.774591      8.271685
  H       0.451604     -2.992991      6.291917
  H      -0.703953     -2.769264      7.594714
  H      -0.908563     -6.382498      8.595251
  H      -1.553197     -4.757400      8.928316
  H       0.097456     -5.177539      9.420460
  H       1.041555     -6.677496      6.951310
  H       1.952321     -5.421032      7.813188
  H       1.670315     -5.268997      6.061079
  H      -0.847545     -6.293509      5.905219
  H      -0.567450     -4.713141      5.189305
  H      -2.581072     -3.454710      7.486564
  H      -2.176778     -2.887230      5.846494
  H      -4.782987     -3.022414      7.116040
  H      -4.419836     -5.795543      6.718666
  H      -3.164548     -7.026294      6.457123
  H      -3.078561     -5.962071      7.879714
  N      -6.131042     -2.402357      2.579680
  H      -5.741333     -1.673860      3.179869
  H      -7.143700     -2.411042      2.715472
  H      -5.940334     -2.141355      1.610968
  N      -4.841924     -3.212310      5.123961
  N      -4.194228     -3.036522      6.283606
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.548273574620
  N      -3.345777     -2.927817      2.312013
  C      -3.260427     -3.493328      0.965272
  C      -2.893078     -4.972658      1.006048
  N      -3.790518     -5.680532      1.939264
  C      -5.056926     -6.092971      1.321134
  C      -6.052539     -6.458657      2.403036
  N      -6.075814     -5.473664      3.487008
  Mo     -4.451733     -4.160329      3.582885
  N      -2.991803     -5.152615      4.532305
  C      -2.259185     -6.181851      3.790453
  C      -3.113880     -6.763522      2.673972
  H      -1.963854     -7.028566      4.434184
  H      -1.316722     -5.780503      3.364429
  H      -3.885185     -7.408559      3.112384
  H      -2.498175     -7.380807      1.991858
  H      -7.035528     -6.564489      1.914593
  H      -5.810868     -7.472692      2.781841
  H      -5.427588     -5.235055      0.740530
  H      -4.913997     -6.942955      0.621491
  H      -2.501230     -2.988857      0.347570
  H      -4.216751     -3.374030      0.410675
  H      -1.868119     -5.070898      1.389565
  H      -2.930471     -5.440337      0.002113
  C       1.561781      0.466442      3.993946
  C       0.238667     -0.268313      3.766730
  C       0.269280     -1.437965      2.756752
  C       0.620396     -0.924004      1.350128
  C       1.361742     -2.447189      3.164437
  C      -1.055462     -2.258582      2.759151
  C      -2.506081     -1.715168      2.520404
  C      -3.034139     -0.939804      3.734320
  C      -2.600881     -0.742668      1.325239
  C      -9.226348     -3.391393      0.905524
  C      -8.655244     -4.547483      1.728384
  C      -9.367396     -4.874730      3.061316
  C      -9.582020     -3.603915      3.898385
  C     -10.757775     -5.466657      2.761759
  C      -8.590161     -5.978095      3.833539
  C      -7.156758     -5.815889      4.460496
  C      -6.851105     -7.196606      5.105206
  C      -7.204496     -4.822522      5.624939
  C       1.311374     -2.868843      8.268305
  C       0.193932     -3.312662      7.321207
  C      -0.107927     -4.834688      7.272279
  C      -0.660214     -5.316920      8.621332
  C       1.212979     -5.586809      7.006881
  C      -1.018191     -5.207119      6.055786
  C      -2.565119     -4.985523      5.959044
  C      -2.852509     -3.545122      6.419414
  C      -3.346309     -5.999167      6.808047
  H       1.967428      0.881315      3.059693
  H       1.415484      1.306694      4.688411
  H       2.328928     -0.188410      4.430652
  H      -0.123792     -0.656382      4.734312
  H      -0.509987      0.466086      3.429998
  H       0.552305     -1.738987      0.612713
  H      -0.044118     -0.114295      1.022374
  H       1.651111     -0.541383      1.321540
  H       1.209016     -2.806468      4.193734
  H       2.366627     -2.005964      3.101924
  H       1.340619     -3.323465      2.498171
  H      -0.904223     -3.045980      2.001529
  H      -1.112497     -2.792019      3.724025
  H      -3.912967     -0.336914      3.453174
  H      -2.279078     -0.252635      4.129322
  H      -3.354942     -1.617614      4.528871
  H      -3.661071     -0.554172      1.095556
  H      -2.140685      0.220702      1.587857
  H      -2.109948     -1.102530      0.412575
  H      -8.629025     -3.249229     -0.007890
  H     -10.266454     -3.569395      0.594581
  H      -9.207714     -2.438354      1.455098
  H      -7.597835     -4.349206      1.953957
  H      -8.670177     -5.457699      1.105049
  H     -10.309320     -2.938297      3.411820
  H      -9.975808     -3.857080      4.893728
  H      -8.653425     -3.038836      4.047716
  H     -11.294220     -5.694167      3.695944
  H     -10.673201     -6.400179      2.184047
  H     -11.377673     -4.764306      2.185130
  H      -8.573272     -6.865154      3.177550
  H      -9.229659     -6.277524      4.682247
  H      -5.812963     -7.211982      5.466833
  H      -6.992249     -8.032110      4.405354
  H      -7.521775     -7.366701      5.960904
  H      -8.095518     -5.023025      6.237520
  H      -6.318992     -4.942526      6.261839
  H      -7.214850     -3.781631      5.293567
  H       1.130710     -3.199454      9.301908
  H       2.295581     -3.248853      7.961642
  H       1.374848     -1.770913      8.284584
  H       0.442364     -2.982208      6.298624
  H      -0.718186     -2.768334      7.598519
  H      -0.912977     -6.386865      8.582350
  H      -1.561213     -4.765698      8.926962
  H       0.090409     -5.185395      9.414690
  H       1.035160     -6.670918      6.945607
  H       1.944590     -5.414040      7.808000
  H       1.663835     -5.262868      6.055528
  H      -0.854453     -6.282369      5.892222
  H      -0.573705     -4.698063      5.184847
  H      -2.595095     -3.448401      7.482466
  H      -2.181878     -2.883405      5.844054
  H      -4.795622     -3.000634      7.098799
  H      -4.421868     -5.797120      6.719401
  H      -3.164268     -7.021273      6.442534
  H      -3.072098     -5.964045      7.870463
  N      -6.130850     -2.394417      2.555763
  H      -5.745892     -1.674914      3.169654
  H      -7.144174     -2.409165      2.686265
  H      -5.938226     -2.116434      1.592250
  N      -4.850313     -3.194930      5.106481
  N      -4.204861     -3.028570      6.269211
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.548624701821
  N      -3.336128     -2.930119      2.297807
  C      -3.245504     -3.500671      0.953186
  C      -2.884345     -4.981515      1.000556
  N      -3.790287     -5.683239      1.931241
  C      -5.055207     -6.092210      1.307154
  C      -6.057071     -6.454033      2.385019
  N      -6.074580     -5.474428      3.473626
  Mo     -4.450972     -4.157645      3.566566
  N      -2.999020     -5.153506      4.526396
  C      -2.267848     -6.188149      3.789204
  C      -3.121562     -6.768477      2.670657
  H      -1.979135     -7.034754      4.436383
  H      -1.322021     -5.792052      3.365852
  H      -3.897924     -7.407766      3.107427
  H      -2.507094     -7.390335      1.991504
  H      -7.039905     -6.548824      1.894520
  H      -5.824966     -7.472106      2.759295
  H      -5.420234     -5.233147      0.724551
  H      -4.910819     -6.942331      0.608134
  H      -2.481367     -3.000427      0.337906
  H      -4.198488     -3.378927      0.393484
  H      -1.862528     -5.081617      1.391832
  H      -2.917201     -5.453247     -0.001412
  C       1.560329      0.441075      4.051180
  C       0.234830     -0.277735      3.789560
  C       0.276392     -1.443158      2.775196
  C       0.649162     -0.923407      1.376272
  C       1.361497     -2.456508      3.192820
  C      -1.049590     -2.261846      2.759118
  C      -2.497662     -1.718127      2.507972
  C      -3.035405     -0.941042      3.715362
  C      -2.584933     -0.749258      1.309358
  C      -9.260659     -3.388278      0.923182
  C      -8.682719     -4.549870      1.733088
  C      -9.370671     -4.872583      3.080522
  C      -9.561088     -3.600248      3.921151
  C     -10.770215     -5.455304      2.807553
  C      -8.586350     -5.982423      3.834785
  C      -7.148793     -5.822950      4.451844
  C      -6.837129     -7.207218      5.086919
  C      -7.190029     -4.838437      5.624484
  C       1.299607     -2.843000      8.247838
  C       0.182535     -3.295694      7.304550
  C      -0.111165     -4.819632      7.259590
  C      -0.658188     -5.301003      8.611254
  C       1.212210     -5.567980      6.994211
  C      -1.021958     -5.197840      6.045516
  C      -2.570282     -4.982214      5.951997
  C      -2.861858     -3.541386      6.409946
  C      -3.344354     -5.997370      6.805834
  H       1.996189      0.849622      3.127740
  H       1.405983      1.283869      4.740801
  H       2.307132     -0.222991      4.508861
  H      -0.155488     -0.664204      4.746841
  H      -0.497392      0.466112      3.437876
  H       0.591695     -1.734649      0.633922
  H      -0.008620     -0.111175      1.041904
  H       1.680804     -0.541934      1.365588
  H       1.192514     -2.822413      4.217247
  H       2.367742     -2.016004      3.148384
  H       1.349682     -3.328458      2.520705
  H      -0.891751     -3.047236      2.000661
  H      -1.116146     -2.798671      3.721485
  H      -3.939889     -0.377212      3.435515
  H      -2.301297     -0.219412      4.088253
  H      -3.319139     -1.617732      4.524716
  H      -3.643381     -0.565622      1.068452
  H      -2.130945      0.216791      1.572499
  H      -2.082534     -1.111420      0.403932
  H      -8.687538     -3.253504     -0.006674
  H     -10.310499     -3.554621      0.639065
  H      -9.216999     -2.435271      1.471309
  H      -7.618762     -4.362245      1.936889
  H      -8.718753     -5.460129      1.109584
  H     -10.294429     -2.932329      3.447163
  H      -9.937130     -3.849343      4.924297
  H      -8.626957     -3.039201      4.049622
  H     -11.290711     -5.676967      3.752151
  H     -10.703103     -6.390745      2.230393
  H     -11.395972     -4.750098      2.240928
  H      -8.574186     -6.862417      3.169461
  H      -9.218113     -6.290426      4.686159
  H      -5.795722     -7.221887      5.438635
  H      -6.983888     -8.038638      4.383410
  H      -7.499130     -7.383296      5.947857
  H      -8.076419     -5.047583      6.241209
  H      -6.299895     -4.961783      6.253706
  H      -7.206179     -3.794721      5.303435
  H       1.120620     -3.168731      9.283207
  H       2.284838     -3.221285      7.942475
  H       1.359485     -1.744836      8.258135
  H       0.425069     -2.965388      6.280532
  H      -0.732121     -2.756767      7.584313
  H      -0.907039     -6.371890      8.575518
  H      -1.560195     -4.752318      8.918570
  H       0.093995     -5.165154      9.402223
  H       1.037692     -6.653003      6.940378
  H       1.944702     -5.387857      7.792766
  H       1.660759     -5.249757      6.039967
  H      -0.855302     -6.272778      5.882929
  H      -0.581753     -4.687889      5.172749
  H      -2.611130     -3.443155      7.474471
  H      -2.185777     -2.882232      5.837504
  H      -4.804999     -2.971758      7.080714
  H      -4.420968     -5.798158      6.725448
  H      -3.162931     -7.019487      6.440552
  H      -3.062012     -5.959753      7.866007
  N      -6.131970     -2.402823      2.524824
  H      -5.757782     -1.688777      3.151927
  H      -7.146228     -2.427978      2.644501
  H      -5.933238     -2.110257      1.566634
  N      -4.853127     -3.188735      5.087582
  N      -4.212926     -3.024518      6.251928
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.548997993548
  N      -3.326051     -2.938818      2.287659
  C      -3.233940     -3.514332      0.945617
  C      -2.880013     -4.996079      0.999373
  N      -3.792672     -5.690046      1.929898
  C      -5.056196     -6.099544      1.301884
  C      -6.063216     -6.452060      2.378914
  N      -6.077002     -5.471659      3.466554
  Mo     -4.450556     -4.155675      3.557667
  N      -3.004893     -5.155564      4.525729
  C      -2.276713     -6.195730      3.792223
  C      -3.130354     -6.776401      2.674548
  H      -1.992895     -7.040858      4.443670
  H      -1.328917     -5.803858      3.369333
  H      -3.911223     -7.408341      3.113322
  H      -2.519285     -7.404855      1.998483
  H      -7.046089     -6.540509      1.887035
  H      -5.838912     -7.471368      2.754556
  H      -5.416044     -5.243219      0.711911
  H      -4.909695     -6.953921      0.609036
  H      -2.465431     -3.019241      0.331506
  H      -4.184925     -3.390141      0.382658
  H      -1.860365     -5.097871      1.396017
  H      -2.911082     -5.472415     -0.000113
  C       1.542907      0.417231      4.119915
  C       0.220710     -0.292493      3.819824
  C       0.278602     -1.441752      2.788206
  C       0.659857     -0.897466      1.401124
  C       1.365505     -2.456491      3.198583
  C      -1.043068     -2.265301      2.750764
  C      -2.490415     -1.724582      2.495284
  C      -3.032816     -0.946838      3.698788
  C      -2.576839     -0.758236      1.294153
  C      -9.282171     -3.394003      0.923397
  C      -8.698737     -4.555205      1.729684
  C      -9.371962     -4.867132      3.088312
  C      -9.545914     -3.590085      3.924876
  C     -10.777500     -5.443570      2.831768
  C      -8.586433     -5.978558      3.837651
  C      -7.147797     -5.818176      4.449453
  C      -6.834221     -7.200625      5.088684
  C      -7.185823     -4.831991      5.620816
  C       1.304055     -2.829577      8.227340
  C       0.182423     -3.285586      7.291050
  C      -0.106779     -4.810730      7.247131
  C      -0.647362     -5.291607      8.601570
  C       1.217074     -5.557011      6.977642
  C      -1.021079     -5.191572      6.036565
  C      -2.571039     -4.983026      5.950099
  C      -2.864913     -3.541610      6.407030
  C      -3.336632     -6.000886      6.807818
  H       2.003252      0.831951      3.211137
  H       1.376176      1.254331      4.813576
  H       2.274810     -0.255299      4.589240
  H      -0.191740     -0.690682      4.762820
  H      -0.501446      0.459075      3.463506
  H       0.614067     -1.696828      0.645288
  H      -0.000095     -0.083986      1.073883
  H       1.689201     -0.509307      1.405774
  H       1.187178     -2.843181      4.213788
  H       2.369326     -2.008863      3.173914
  H       1.367100     -3.315459      2.509885
  H      -0.877255     -3.041688      1.984628
  H      -1.114598     -2.813149      3.706254
  H      -3.965939     -0.429159      3.425500
  H      -2.322779     -0.186763      4.042040
  H      -3.270040     -1.621007      4.524557
  H      -3.635010     -0.579791      1.048591
  H      -2.127605      0.210544      1.555131
  H      -2.068383     -1.122241      0.392905
  H      -8.731153     -3.270876     -0.021167
  H     -10.339828     -3.552179      0.664565
  H      -9.216991     -2.438028      1.464382
  H      -7.630627     -4.374645      1.916724
  H      -8.750941     -5.469210      1.112131
  H     -10.280649     -2.921569      3.453444
  H      -9.914170     -3.831271      4.932655
  H      -8.608368     -3.031550      4.040305
  H     -11.290503     -5.656801      3.782345
  H     -10.722028     -6.382587      2.259088
  H     -11.403844     -4.737441      2.266833
  H      -8.577623     -6.856930      3.170500
  H      -9.214972     -6.286484      4.691343
  H      -5.793198     -7.209120      5.441339
  H      -6.976982     -8.033086      4.385677
  H      -7.495005     -7.379830      5.949451
  H      -8.068747     -5.044791      6.241447
  H      -6.291524     -4.951235      6.244771
  H      -7.208916     -3.788216      5.300350
  H       1.130287     -3.153448      9.264176
  H       2.288245     -3.207267      7.918008
  H       1.362823     -1.731367      8.234792
  H       0.415999     -2.952704      6.265839
  H      -0.732526     -2.750952      7.578410
  H      -0.894301     -6.362908      8.569222
  H      -1.548807     -4.743092      8.910642
  H       0.107840     -5.152337      9.388989
  H       1.043505     -6.642455      6.929485
  H       1.952493     -5.372401      7.772391
  H       1.662046     -5.243471      6.020294
  H      -0.849870     -6.265158      5.871031
  H      -0.588278     -4.676739      5.162743
  H      -2.616865     -3.441929      7.472005
  H      -2.185966     -2.886216      5.833257
  H      -4.804009     -2.955211      7.071297
  H      -4.414555     -5.805416      6.736193
  H      -3.155689     -7.022901      6.442413
  H      -3.045774     -5.961671      7.865517
  N      -6.131569     -2.413435      2.502183
  H      -5.767698     -1.701851      3.138477
  H      -7.146150     -2.449317      2.614250
  H      -5.928971     -2.110017      1.547994
  N      -4.853979     -3.183234      5.076631
  N      -4.213804     -3.023954      6.241977
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.549367764952
  N      -3.316790     -2.945404      2.281919
  C      -3.220663     -3.521726      0.941079
  C      -2.874043     -5.004019      0.998113
  N      -3.793371     -5.691625      1.927006
  C      -5.056218     -6.099406      1.294792
  C      -6.067073     -6.446526      2.371441
  N      -6.077962     -5.468453      3.461059
  Mo     -4.448423     -4.152421      3.549941
  N      -3.011114     -5.157161      4.522316
  C      -2.285444     -6.202406      3.793096
  C      -3.137378     -6.781202      2.674310
  H      -2.007421     -7.046261      4.448724
  H      -1.335143     -5.813450      3.372718
  H      -3.922491     -7.407765      3.113402
  H      -2.529026     -7.413785      2.000010
  H      -7.049812     -6.529156      1.877354
  H      -5.849579     -7.467722      2.745874
  H      -5.411344     -5.244252      0.700286
  H      -4.908904     -6.956344      0.605967
  H      -2.445495     -3.030546      0.331827
  H      -4.168188     -3.393646      0.372613
  H      -1.856108     -5.108398      1.399007
  H      -2.903627     -5.482204     -0.000271
  C       1.536318      0.384920      4.186526
  C       0.214308     -0.309102      3.851424
  C       0.281475     -1.442263      2.802807
  C       0.668998     -0.875798      1.426632
  C       1.367479     -2.461268      3.204222
  C      -1.038605     -2.266589      2.746523
  C      -2.485325     -1.727473      2.487690
  C      -3.034227     -0.949665      3.687370
  C      -2.572386     -0.765785      1.282408
  C      -9.299977     -3.404191      0.924758
  C      -8.713672     -4.566780      1.726861
  C      -9.371356     -4.864380      3.097712
  C      -9.528541     -3.581864      3.928671
  C     -10.782982     -5.435648      2.859027
  C      -8.584597     -5.975944      3.844589
  C      -7.143552     -5.816776      4.449289
  C      -6.827608     -7.200618      5.085089
  C      -7.174958     -4.833743      5.623032
  C       1.308791     -2.815932      8.200967
  C       0.180119     -3.275265      7.274700
  C      -0.106672     -4.801288      7.234953
  C      -0.642953     -5.277466      8.592692
  C       1.217066     -5.546891      6.962935
  C      -1.024677     -5.186250      6.028472
  C      -2.575329     -4.981219      5.945933
  C      -2.868319     -3.537533      6.398940
  C      -3.340304     -5.995194      6.808002
  H       2.020224      0.803290      3.291691
  H       1.362902      1.217227      4.884294
  H       2.251151     -0.299402      4.665121
  H      -0.219427     -0.717537      4.780156
  H      -0.494551      0.453358      3.491975
  H       0.627687     -1.663288      0.658240
  H       0.008922     -0.058542      1.109012
  H       1.697776     -0.486074      1.441930
  H       1.181006     -2.866496      4.210675
  H       2.369980     -2.010098      3.196816
  H       1.378100     -3.307605      2.500110
  H      -0.866919     -3.034914      1.973168
  H      -1.116110     -2.824829      3.695340
  H      -3.995708     -0.483906      3.420520
  H      -2.353857     -0.149043      3.996953
  H      -3.222301     -1.616702      4.530847
  H      -3.630788     -0.592988      1.033900
  H      -2.127419      0.205806      1.539483
  H      -2.060262     -1.132467      0.384259
  H      -8.772210     -3.295576     -0.034558
  H     -10.365870     -3.549806      0.694624
  H      -9.208288     -2.445131      1.456833
  H      -7.641030     -4.396223      1.894847
  H      -8.787042     -5.484427      1.116798
  H     -10.265516     -2.912348      3.461515
  H      -9.887042     -3.815529      4.941439
  H      -8.587904     -3.025681      4.031230
  H     -11.289364     -5.637960      3.815338
  H     -10.738155     -6.379608      2.293739
  H     -11.409212     -4.730011      2.293221
  H      -8.580755     -6.854420      3.177590
  H      -9.210250     -6.281196      4.701297
  H      -5.786876     -7.206077      5.438590
  H      -6.966385     -8.030455      4.378381
  H      -7.486952     -7.387894      5.944801
  H      -8.056038     -5.047435      6.245866
  H      -6.277115     -4.955721      6.242277
  H      -7.198281     -3.788619      5.306913
  H       1.143607     -3.137940      9.239836
  H       2.291022     -3.192875      7.884626
  H       1.366245     -1.717644      8.205371
  H       0.404304     -2.941846      6.247519
  H      -0.734053     -2.743094      7.569807
  H      -0.889625     -6.348818      8.566549
  H      -1.543438     -4.726429      8.899753
  H       0.114668     -5.133106      9.376912
  H       1.043713     -6.632559      6.919689
  H       1.955335     -5.358637      7.754190
  H       1.658818     -5.237284      6.002935
  H      -0.850065     -6.259041      5.862925
  H      -0.597773     -4.669418      5.152747
  H      -2.622732     -3.436253      7.464281
  H      -2.184795     -2.887458      5.823864
  H      -4.801519     -2.927152      7.059703
  H      -4.417897     -5.797535      6.738050
  H      -3.162655     -7.019553      6.447702
  H      -3.047124     -5.952221      7.864668
  N      -6.133186     -2.425350      2.477961
  H      -5.782972     -1.712511      3.120794
  H      -7.147831     -2.473783      2.581265
  H      -5.925284     -2.115493      1.526904
  N      -4.853077     -3.171778      5.063974
  N      -4.214957     -3.016205      6.229760
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.350431645970
  N      -3.306388     -2.958212      2.276945
  C      -3.208031     -3.536773      0.937471
  C      -2.870764     -5.020668      0.999872
  N      -3.795268     -5.700164      1.930155
  C      -5.058303     -6.108015      1.296821
  C      -6.071928     -6.446027      2.374332
  N      -6.081236     -5.462884      3.459176
  Mo     -4.444258     -4.152485      3.547166
  N      -3.010909     -5.161699      4.523125
  C      -2.290569     -6.213361      3.798069
  C      -3.144604     -6.791448      2.681428
  H      -2.016852     -7.055071      4.458047
  H      -1.338624     -5.829087      3.376769
  H      -3.933362     -7.411542      3.124034
  H      -2.540991     -7.429880      2.008777
  H      -7.054238     -6.527973      1.878255
  H      -5.858910     -7.466315      2.753415
  H      -5.409060     -5.256438      0.694618
  H      -4.911194     -6.970610      0.615422
  H      -2.426076     -3.052083      0.331689
  H      -4.152025     -3.404227      0.363760
  H      -1.853735     -5.128739      1.402303
  H      -2.901584     -5.501774      0.002933
  C       1.514774      0.360188      4.258647
  C       0.198701     -0.326879      3.888344
  C       0.281710     -1.433770      2.812660
  C       0.666635     -0.830664      1.451610
  C       1.375373     -2.451734      3.193498
  C      -1.031157     -2.266997      2.733283
  C      -2.480530     -1.734210      2.478114
  C      -3.032074     -0.958017      3.677555
  C      -2.576538     -0.775699      1.270747
  C      -9.321985     -3.423085      0.906072
  C      -8.730919     -4.579773      1.713667
  C      -9.375817     -4.857614      3.095649
  C      -9.521863     -3.565828      3.913451
  C     -10.791773     -5.426581      2.874405
  C      -8.587861     -5.964570      3.849680
  C      -7.145812     -5.803960      4.450947
  C      -6.831015     -7.184287      5.094511
  C      -7.172807     -4.814130      5.618580
  C       1.325991     -2.816656      8.184251
  C       0.189756     -3.274571      7.266595
  C      -0.097049     -4.800567      7.225625
  C      -0.629597     -5.277273      8.584630
  C       1.225390     -5.545716      6.947317
  C      -1.019919     -5.184184      6.022270
  C      -2.570582     -4.979590      5.944824
  C      -2.859742     -3.532811      6.393400
  C      -3.334832     -5.987007      6.814376
  H       2.013902      0.794379      3.379723
  H       1.329924      1.179852      4.968348
  H       2.221105     -0.333268      4.736794
  H      -0.247833     -0.758311      4.800254
  H      -0.505829      0.442739      3.536039
  H       0.632797     -1.599938      0.664593
  H      -0.001623     -0.012741      1.153271
  H       1.691683     -0.431549      1.476751
  H       1.187587     -2.884093      4.188294
  H       2.373040     -1.990180      3.203536
  H       1.398641     -3.279481      2.467857
  H      -0.850267     -3.019782      1.946387
  H      -1.110587     -2.843336      3.671016
  H      -4.020798     -0.545906      3.423585
  H      -2.383051     -0.118856      3.949849
  H      -3.166846     -1.614137      4.539425
  H      -3.636873     -0.610803      1.024552
  H      -2.136965      0.199275      1.523713
  H      -2.064742     -1.141641      0.372086
  H      -8.812570     -3.333162     -0.064886
  H     -10.393722     -3.561500      0.701059
  H      -9.210207     -2.457477      1.422510
  H      -7.655692     -4.412124      1.865337
  H      -8.817954     -5.504679      1.117432
  H     -10.260599     -2.898355      3.445651
  H      -9.872946     -3.788158      4.931332
  H      -8.579725     -3.009983      4.004706
  H     -11.293005     -5.615032      3.836183
  H     -10.754306     -6.377547      2.320766
  H     -11.418140     -4.724990      2.303762
  H      -8.586680     -6.848390      3.189461
  H      -9.213047     -6.262295      4.709489
  H      -5.791980     -7.186790      5.453458
  H      -6.964342     -8.017414      4.390569
  H      -7.493835     -7.370528      5.951895
  H      -8.052038     -5.022968      6.245440
  H      -6.271838     -4.932169      6.234113
  H      -7.196601     -3.770490      5.296845
  H       1.169690     -3.139829      9.224188
  H       2.305518     -3.193168      7.859148
  H       1.383547     -1.718306      8.189055
  H       0.406155     -2.938127      6.238785
  H      -0.722704     -2.743853      7.569917
  H      -0.877074     -6.348435      8.559817
  H      -1.528876     -4.724538      8.891992
  H       0.130518     -5.132029      9.366380
  H       1.051562     -6.631316      6.903446
  H       1.967680     -5.358505      7.735128
  H       1.662493     -5.234593      5.985669
  H      -0.843258     -6.256185      5.854394
  H      -0.597976     -4.664796      5.145617
  H      -2.613990     -3.429038      7.458389
  H      -2.175145     -2.885811      5.816057
  H      -4.788051     -2.906019      7.054201
  H      -4.411852     -5.786008      6.745783
  H      -3.161259     -7.014332      6.460034
  H      -3.039293     -5.940006      7.870382
  N      -6.131099     -2.438767      2.461711
  H      -5.800255     -1.720057      3.108464
  H      -7.145663     -2.503811      2.555491
  H      -5.916581     -2.125557      1.513339
  N      -4.843027     -3.168363      5.059612
  N      -4.204902     -3.011456      6.224345
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.549758460254
  N      -3.295161     -2.975453      2.283091
  C      -3.193037     -3.550943      0.943277
  C      -2.866990     -5.036214      1.007901
  N      -3.795292     -5.707474      1.939760
  C      -5.060057     -6.114734      1.307269
  C      -6.074431     -6.443041      2.387896
  N      -6.086759     -5.449901      3.463629
  Mo     -4.435423     -4.153173      3.555914
  N      -3.003305     -5.169294      4.528310
  C      -2.291266     -6.227333      3.806274
  C      -3.148792     -6.802153      2.692567
  H      -2.021138     -7.066621      4.470139
  H      -1.338179     -5.846862      3.383183
  H      -3.940332     -7.416907      3.140270
  H      -2.551577     -7.445392      2.019628
  H      -7.055471     -6.531088      1.888022
  H      -5.862624     -7.459887      2.775834
  H      -5.406768     -5.268037      0.695982
  H      -4.915416     -6.985015      0.635683
  H      -2.401456     -3.073402      0.344676
  H      -4.132023     -3.411915      0.362172
  H      -1.849587     -5.150406      1.408129
  H      -2.901496     -5.516874      0.010583
  C       1.485410      0.351732      4.316880
  C       0.179257     -0.339501      3.921254
  C       0.279613     -1.416266      2.815668
  C       0.645122     -0.772037      1.468467
  C       1.389734     -2.425011      3.167078
  C      -1.021824     -2.264504      2.718626
  C      -2.476850     -1.741269      2.477093
  C      -3.025823     -0.967964      3.680234
  C      -2.592575     -0.784735      1.269456
  C      -9.349623     -3.459394      0.862020
  C      -8.749282     -4.601643      1.684778
  C      -9.385033     -4.851981      3.077366
  C      -9.530653     -3.548177      3.874729
  C     -10.801749     -5.427571      2.870153
  C      -8.594952     -5.944732      3.853650
  C      -7.154286     -5.777621      4.456637
  C      -6.844193     -7.149986      5.117206
  C      -7.179904     -4.771421      5.608661
  C       1.366943     -2.843118      8.171075
  C       0.217590     -3.291481      7.265088
  C      -0.079899     -4.815229      7.222876
  C      -0.614635     -5.288645      8.582042
  C       1.236848     -5.566671      6.937547
  C      -1.010094     -5.192406      6.022643
  C      -2.558804     -4.979937      5.948594
  C      -2.835979     -3.527542      6.391549
  C      -3.331802     -5.971483      6.826934
  H       1.986583      0.809099      3.450751
  H       1.287590      1.154675      5.042048
  H       2.194952     -0.344787      4.785847
  H      -0.267414     -0.801500      4.817573
  H      -0.531225      0.430556      3.582946
  H       0.614202     -1.522174      0.662903
  H      -0.041149      0.040941      1.198355
  H       1.663740     -0.356733      1.492230
  H       1.211188     -2.885366      4.150837
  H       2.379108     -1.946696      3.188392
  H       1.425778     -3.232714      2.419542
  H      -0.832445     -2.998043      1.914951
  H      -1.098413     -2.861612      3.643608
  H      -4.040035     -0.612535      3.443073
  H      -2.410148     -0.091205      3.905933
  H      -3.105413     -1.602616      4.564845
  H      -3.657362     -0.629786      1.034575
  H      -2.158294      0.193781      1.517024
  H      -2.089398     -1.146087      0.364117
  H      -8.854485     -3.393929     -0.118034
  H     -10.425595     -3.596129      0.682781
  H      -9.222941     -2.483024      1.354763
  H      -7.673562     -4.428237      1.820405
  H      -8.844836     -5.538123      1.111094
  H     -10.271886     -2.885871      3.402625
  H      -9.877044     -3.758866      4.896813
  H      -8.590749     -2.987257      3.961465
  H     -11.303044     -5.599136      3.834917
  H     -10.762713     -6.388176      2.334445
  H     -11.427501     -4.736082      2.286700
  H      -8.591954     -6.841570      3.210257
  H      -9.224174     -6.227317      4.715998
  H      -5.809870     -7.149964      5.490705
  H      -6.965769     -7.990855      4.420215
  H      -7.517785     -7.331150      5.967862
  H      -8.060405     -4.964791      6.237964
  H      -6.277598     -4.881372      6.224437
  H      -7.198326     -3.732170      5.270308
  H       1.222863     -3.168353      9.212283
  H       2.340229     -3.223673      7.832213
  H       1.430323     -1.744917      8.177665
  H       0.428591     -2.953474      6.236722
  H      -0.689018     -2.755285      7.576724
  H      -0.870294     -6.357923      8.559031
  H      -1.509896     -4.727065      8.884720
  H       0.147492     -5.145730      9.362575
  H       1.057168     -6.651164      6.888901
  H       1.985349     -5.387073      7.721489
  H       1.668889     -5.251011      5.975019
  H      -0.834069     -6.264189      5.853453
  H      -0.590638     -4.672950      5.144929
  H      -2.585886     -3.421999      7.455161
  H      -2.153437     -2.882939      5.809424
  H      -4.756826     -2.891954      7.061096
  H      -4.405765     -5.757502      6.751567
  H      -3.168170     -7.004704      6.483426
  H      -3.040881     -5.920883      7.884557
  N      -6.126732     -2.451561      2.460253
  H      -5.819299     -1.714442      3.097940
  H      -7.144170     -2.535046      2.550362
  H      -5.905357     -2.150009      1.509863
  N      -4.820665     -3.168110      5.068343
  N      -4.179636     -3.006705      6.230348
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550045181189
  N      -3.291663     -2.967588      2.260295
  C      -3.184373     -3.552069      0.922680
  C      -2.857010     -5.039192      0.996850
  N      -3.791485     -5.706972      1.924615
  C      -5.056447     -6.104585      1.289519
  C      -6.076923     -6.435839      2.363368
  N      -6.079592     -5.456001      3.451521
  Mo     -4.436470     -4.148132      3.530987
  N      -3.014918     -5.159081      4.517794
  C      -2.300799     -6.223235      3.804859
  C      -3.154606     -6.799154      2.686228
  H      -2.039057     -7.063055      4.471768
  H      -1.342763     -5.850760      3.387551
  H      -3.951055     -7.410619      3.127083
  H      -2.552532     -7.446203      2.020457
  H      -7.058160     -6.509269      1.863389
  H      -5.873989     -7.459637      2.738952
  H      -5.398026     -5.251600      0.684288
  H      -4.915845     -6.970707      0.610381
  H      -2.393160     -3.076391      0.322324
  H      -4.121167     -3.414960      0.339555
  H      -1.843191     -5.152633      1.405500
  H      -2.884287     -5.524389      0.001366
  C       1.508941      0.308856      4.349180
  C       0.195898     -0.363517      3.943130
  C       0.288228     -1.428017      2.824945
  C       0.662154     -0.768124      1.487425
  C       1.391791     -2.449126      3.164199
  C      -1.017050     -2.269481      2.714553
  C      -2.467908     -1.739715      2.461312
  C      -3.025409     -0.964800      3.658636
  C      -2.565642     -0.782833      1.253772
  C      -9.367149     -3.454239      0.899413
  C      -8.762351     -4.598296      1.715203
  C      -9.381618     -4.857359      3.111456
  C      -9.505888     -3.556634      3.918278
  C     -10.804152     -5.421379      2.925597
  C      -8.583540     -5.962015      3.860491
  C      -7.135809     -5.801040      4.449569
  C      -6.814715     -7.181788      5.087727
  C      -7.156088     -4.810946      5.617406
  C       1.333155     -2.813019      8.167716
  C       0.190145     -3.268314      7.257469
  C      -0.102380     -4.792877      7.220375
  C      -0.633947     -5.264898      8.581622
  C       1.217011     -5.542026      6.941368
  C      -1.028685     -5.177314      6.019234
  C      -2.578293     -4.966509      5.939176
  C      -2.861177     -3.515981      6.375192
  C      -3.349269     -5.962707      6.815680
  H       2.018768      0.767684      3.489036
  H       1.317535      1.107564      5.080692
  H       2.208686     -0.399717      4.814504
  H      -0.257638     -0.830018      4.833926
  H      -0.505567      0.418739      3.613913
  H       0.634125     -1.506847      0.671388
  H      -0.019227      0.051195      1.224598
  H       1.681713     -0.356211      1.523380
  H       1.209843     -2.922175      4.141470
  H       2.384803     -1.978579      3.191641
  H       1.421727     -3.247000      2.406152
  H      -0.824770     -3.000620      1.910005
  H      -1.100623     -2.869576      3.637015
  H      -4.047943     -0.629605      3.426863
  H      -2.425622     -0.075638      3.879885
  H      -3.085893     -1.598622      4.545875
  H      -3.625495     -0.625030      1.000579
  H      -2.133968      0.194616      1.510893
  H      -2.046260     -1.143282      0.357122
  H      -8.876456     -3.386306     -0.083111
  H     -10.443619     -3.591775      0.720869
  H      -9.240280     -2.478790      1.393007
  H      -7.684747     -4.425266      1.844989
  H      -8.856779     -5.531988      1.135198
  H     -10.242285     -2.883607      3.455419
  H      -9.847415     -3.768251      4.942042
  H      -8.555982     -3.012470      3.997648
  H     -11.286751     -5.595981      3.899418
  H     -10.779762     -6.379352      2.383393
  H     -11.439795     -4.724805      2.359399
  H      -8.586727     -6.847946      3.202384
  H      -9.201352     -6.259558      4.725683
  H      -5.772350     -7.189054      5.436929
  H      -6.957201     -8.016016      4.386657
  H      -7.471318     -7.364068      5.951555
  H      -8.031161     -5.017124      6.250751
  H      -6.252703     -4.930000      6.228859
  H      -7.178605     -3.768104      5.292717
  H       1.184093     -3.134692      9.209211
  H       2.309066     -3.192760      7.835394
  H       1.393739     -1.714749      8.171035
  H       0.403796     -2.934551      6.228297
  H      -0.718858     -2.733857      7.563840
  H      -0.884569     -6.335553      8.559330
  H      -1.531417     -4.709322      8.889207
  H       0.127863     -5.120235      9.361924
  H       1.041033     -6.627321      6.897704
  H       1.961975     -5.356582      7.727179
  H       1.651669     -5.230638      5.978422
  H      -0.856068     -6.251060      5.856535
  H      -0.604295     -4.664915      5.139818
  H      -2.619687     -3.407829      7.440976
  H      -2.166736     -2.876780      5.801368
  H      -4.782239     -2.849324      7.019701
  H      -4.424577     -5.753709      6.744139
  H      -3.182009     -6.993191      6.466930
  H      -3.055699     -5.912771      7.872116
  N      -6.122385     -2.446606      2.421453
  H      -5.829073     -1.728174      3.086566
  H      -7.141178     -2.538244      2.489429
  H      -5.890381     -2.116463      1.483003
  N      -4.840481     -3.139963      5.029316
  N      -4.203478     -2.987153      6.194735
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550181100421
  N      -3.284696     -2.968945      2.258536
  C      -3.175770     -3.554161      0.921662
  C      -2.857347     -5.043353      0.997527
  N      -3.795736     -5.706951      1.925787
  C      -5.060129     -6.104248      1.289032
  C      -6.082647     -6.430176      2.362078
  N      -6.086256     -5.446013      3.445872
  Mo     -4.437324     -4.143629      3.528292
  N      -3.016070     -5.159205      4.518412
  C      -2.306136     -6.226673      3.805865
  C      -3.162901     -6.800876      2.688561
  H      -2.047176     -7.066783      4.473655
  H      -1.346959     -5.858940      3.387061
  H      -3.962018     -7.407859      3.130452
  H      -2.564305     -7.451274      2.022768
  H      -7.063163     -6.504858      1.861295
  H      -5.880670     -7.452678      2.741741
  H      -5.398595     -5.252454      0.680217
  H      -4.918770     -6.972734      0.613146
  H      -2.379111     -3.082586      0.324635
  H      -4.109444     -3.411043      0.334676
  H      -1.844480     -5.160808      1.407325
  H      -2.886224     -5.529634      0.002813
  C       1.516469      0.256644      4.409534
  C       0.200939     -0.395256      3.979091
  C       0.293279     -1.435423      2.838348
  C       0.671091     -0.746610      1.516434
  C       1.394134     -2.466087      3.157050
  C      -1.012922     -2.272777      2.708987
  C      -2.463252     -1.740502      2.459392
  C      -3.020785     -0.968063      3.658074
  C      -2.563847     -0.786005      1.250253
  C      -9.399499     -3.476755      0.885244
  C      -8.783048     -4.610492      1.706592
  C      -9.392537     -4.860426      3.108700
  C      -9.515712     -3.553450      3.905237
  C     -10.814561     -5.429053      2.934587
  C      -8.588331     -5.958257      3.861040
  C      -7.140369     -5.789125      4.446671
  C      -6.814218     -7.165047      5.092652
  C      -7.161006     -4.793576      5.610287
  C       1.334574     -2.788026      8.147231
  C       0.191966     -3.251343      7.240524
  C      -0.092412     -4.777637      7.206858
  C      -0.615839     -5.250546      8.570880
  C       1.229596     -5.520532      6.922982
  C      -1.021891     -5.167722      6.010181
  C      -2.572975     -4.964112      5.937051
  C      -2.859157     -3.514547      6.376505
  C      -3.335443     -5.964368      6.816853
  H       2.040155      0.723570      3.562139
  H       1.325614      1.045561      5.151749
  H       2.203897     -0.466651      4.870673
  H      -0.263583     -0.876948      4.856012
  H      -0.491311      0.399624      3.661545
  H       0.642917     -1.466744      0.684073
  H      -0.008564      0.079393      1.271216
  H       1.691347     -0.337270      1.563299
  H       1.208617     -2.961987      4.122533
  H       2.388027     -1.998321      3.198102
  H       1.424594     -3.246052      2.380717
  H      -0.818487     -2.991434      1.893652
  H      -1.099783     -2.886943      3.621571
  H      -4.057782     -0.670126      3.443282
  H      -2.446834     -0.056451      3.856345
  H      -3.040328     -1.592317      4.554064
  H      -3.624056     -0.631009      0.996837
  H      -2.133978      0.192865      1.504030
  H      -2.043688     -1.148627      0.354566
  H      -8.922697     -3.419920     -0.104579
  H     -10.478107     -3.617452      0.722372
  H      -9.266855     -2.495728      1.366132
  H      -7.705267     -4.431615      1.827416
  H      -8.876516     -5.550249      1.135533
  H     -10.254283     -2.885700      3.438119
  H      -9.854501     -3.756604      4.931584
  H      -8.566724     -3.006722      3.977202
  H     -11.290692     -5.598410      3.912506
  H     -10.791251     -6.390613      2.398495
  H     -11.455433     -4.737830      2.367670
  H      -8.589998     -6.847271      3.207412
  H      -9.202820     -6.253785      4.729208
  H      -5.773503     -7.163743      5.446522
  H      -6.948264     -8.003126      4.394499
  H      -7.473474     -7.347761      5.954196
  H      -8.031927     -5.002094      6.248747
  H      -6.253846     -4.903910      6.217269
  H      -7.191989     -3.752444      5.281325
  H       1.189540     -3.108254      9.189720
  H       2.311716     -3.163267      7.813549
  H       1.389380     -1.689468      8.147953
  H       0.401171     -2.918207      6.210169
  H      -0.719299     -2.721297      7.548295
  H      -0.860683     -6.322560      8.551006
  H      -1.515026     -4.699631      8.881633
  H       0.148278     -5.100736      9.347882
  H       1.058777     -6.606665      6.880387
  H       1.976644     -5.331232      7.705788
  H       1.659030     -5.207332      5.958252
  H      -0.844361     -6.240393      5.846281
  H      -0.604308     -4.652869      5.128769
  H      -2.618524     -3.408163      7.442643
  H      -2.164657     -2.872250      5.806276
  H      -4.780453     -2.841638      7.021661
  H      -4.412185     -5.760684      6.750560
  H      -3.164774     -6.993879      6.467261
  H      -3.037049     -5.913190      7.871884
  N      -6.121780     -2.446176      2.415009
  H      -5.858177     -1.731360      3.096565
  H      -7.139733     -2.559774      2.458927
  H      -5.876143     -2.097273      1.486773
  N      -4.835785     -3.141500      5.031143
  N      -4.200791     -2.988577      6.196762
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550204251268
  N      -3.290428     -2.951819      2.276320
  C      -3.178179     -3.529937      0.938005
  C      -2.858313     -5.017667      1.003758
  N      -3.790874     -5.688089      1.930351
  C      -5.057168     -6.081472      1.296820
  C      -6.075097     -6.416502      2.370279
  N      -6.090757     -5.429412      3.451351
  Mo     -4.437607     -4.134871      3.542939
  N      -3.005220     -5.148878      4.522975
  C      -2.295168     -6.211190      3.804655
  C      -3.153186     -6.782258      2.685870
  H      -2.034231     -7.055564      4.466877
  H      -1.335997     -5.844117      3.385276
  H      -3.948428     -7.396694      3.123686
  H      -2.550908     -7.425904      2.016108
  H      -7.054050     -6.504703      1.869832
  H      -5.860677     -7.435621      2.752544
  H      -5.398990     -5.224384      0.697207
  H      -4.919472     -6.944639      0.612827
  H      -2.379897     -3.053653      0.345891
  H      -4.110728     -3.383227      0.349893
  H      -1.843113     -5.137398      1.406985
  H      -2.890913     -5.496371      0.005578
  C       1.550821      0.243551      4.366874
  C       0.225324     -0.404698      3.961981
  C       0.294222     -1.444904      2.819823
  C       0.663812     -0.757295      1.494008
  C       1.387532     -2.488030      3.124106
  C      -1.021001     -2.270715      2.705382
  C      -2.468742     -1.725462      2.469621
  C      -3.006194     -0.940906      3.668841
  C      -2.575885     -0.776924      1.256650
  C      -9.421468     -3.505418      0.864294
  C      -8.788045     -4.621500      1.696858
  C      -9.403692     -4.879807      3.092329
  C      -9.547900     -3.573110      3.886636
  C     -10.816092     -5.469079      2.910873
  C      -8.590723     -5.963597      3.853340
  C      -7.147401     -5.778296      4.447080
  C      -6.817296     -7.148909      5.101288
  C      -7.182082     -4.775949      5.605141
  C       1.338056     -2.799605      8.172373
  C       0.206809     -3.259090      7.249276
  C      -0.088622     -4.783455      7.220151
  C      -0.623883     -5.251005      8.581162
  C       1.231879     -5.532998      6.944250
  C      -1.014493     -5.171826      6.020591
  C      -2.564625     -4.962196      5.943191
  C      -2.851584     -3.517546      6.395758
  C      -3.331827     -5.968488      6.813520
  H       2.058905      0.708758      3.509278
  H       1.375760      1.033260      5.112154
  H       2.245939     -0.480621      4.815288
  H      -0.221703     -0.887550      4.847221
  H      -0.472316      0.391304      3.661281
  H       0.616815     -1.475276      0.660817
  H      -0.010508      0.075962      1.260542
  H       1.688847     -0.359017      1.528933
  H       1.211169     -2.982768      4.092706
  H       2.388238     -2.033631      3.148994
  H       1.394668     -3.268454      2.348070
  H      -0.839086     -2.992928      1.890721
  H      -1.104757     -2.878347      3.622082
  H      -4.034684     -0.612746      3.464110
  H      -2.403331     -0.044906      3.856173
  H      -3.043867     -1.543347      4.578396
  H      -3.637003     -0.616781      1.010166
  H      -2.139326      0.200524      1.502623
  H      -2.065144     -1.145973      0.357536
  H      -8.936372     -3.447279     -0.121058
  H     -10.495477     -3.668842      0.692069
  H      -9.311286     -2.518931      1.339446
  H      -7.715798     -4.417048      1.828998
  H      -8.852455     -5.564650      1.125477
  H     -10.285199     -2.910251      3.411169
  H      -9.896501     -3.779300      4.909197
  H      -8.602720     -3.021502      3.970439
  H     -11.290970     -5.648822      3.887443
  H     -10.775771     -6.428575      2.371625
  H     -11.467170     -4.786534      2.344908
  H      -8.579687     -6.856153      3.205068
  H      -9.205965     -6.261156      4.720104
  H      -5.780940     -7.141607      5.466743
  H      -6.939024     -7.991603      4.406611
  H      -7.485889     -7.329541      5.955805
  H      -8.058146     -4.980739      6.237899
  H      -6.281072     -4.879222      6.222928
  H      -7.211417     -3.738191      5.265973
  H       1.178382     -3.119229      9.212850
  H       2.318208     -3.178254      7.851846
  H       1.396514     -1.701310      8.174233
  H       0.438275     -2.936287      6.220214
  H      -0.704351     -2.717369      7.536821
  H      -0.873615     -6.321905      8.559349
  H      -1.523305     -4.697624      8.886822
  H       0.134808     -5.105116      9.364000
  H       1.057683     -6.617989      6.891819
  H       1.973404     -5.352568      7.734150
  H       1.669246     -5.212551      5.985402
  H      -0.841511     -6.245620      5.859206
  H      -0.589434     -4.662011      5.139696
  H      -2.610466     -3.422794      7.462963
  H      -2.158006     -2.866475      5.835527
  H      -4.778930     -2.866276      7.047719
  H      -4.408245     -5.764968      6.739426
  H      -3.156202     -6.994731      6.457684
  H      -3.042044     -5.923567      7.871275
  N      -6.123784     -2.421742      2.451060
  H      -5.905645     -1.711126      3.152925
  H      -7.139514     -2.560116      2.455455
  H      -5.852046     -2.052214      1.538134
  N      -4.830862     -3.144965      5.053550
  N      -4.195071     -2.995274      6.220336
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550455609742
  N      -3.279088     -2.972595      2.261954
  C      -3.166433     -3.558789      0.926535
  C      -2.854766     -5.048014      1.001721
  N      -3.792055     -5.708159      1.930816
  C      -5.060129     -6.099863      1.298544
  C      -6.080770     -6.423385      2.374029
  N      -6.090293     -5.431707      3.451026
  Mo     -4.432094     -4.140345      3.532136
  N      -3.008707     -5.154501      4.519952
  C      -2.303109     -6.226377      3.811601
  C      -3.161155     -6.800850      2.695265
  H      -2.049029     -7.066557      4.481945
  H      -1.340834     -5.866849      3.392389
  H      -3.960331     -7.407651      3.136929
  H      -2.561495     -7.453058      2.031742
  H      -7.060449     -6.508113      1.873339
  H      -5.873424     -7.442499      2.760192
  H      -5.397305     -5.245776      0.692076
  H      -4.926042     -6.968390      0.621016
  H      -2.362960     -3.091328      0.335099
  H      -4.096046     -3.410016      0.333910
  H      -1.840422     -5.169824      1.406979
  H      -2.888567     -5.532620      0.006408
  C       1.505122      0.231370      4.447447
  C       0.192802     -0.416338      4.001004
  C       0.290393     -1.423380      2.831378
  C       0.655520     -0.693536      1.527296
  C       1.399981     -2.454697      3.115229
  C      -1.009931     -2.267323      2.688121
  C      -2.463491     -1.738496      2.451449
  C      -3.004593     -0.956938      3.650581
  C      -2.580005     -0.790689      1.238100
  C      -9.425800     -3.518230      0.854865
  C      -8.799131     -4.635822      1.690487
  C      -9.399006     -4.866609      3.098797
  C      -9.514606     -3.547786      3.877264
  C     -10.821964     -5.439419      2.943242
  C      -8.590810     -5.951557      3.863629
  C      -7.144671     -5.771803      4.451858
  C      -6.819302     -7.141539      5.110920
  C      -7.171633     -4.764820      5.605655
  C       1.353872     -2.811940      8.156034
  C       0.214594     -3.266091      7.240133
  C      -0.084723     -4.789603      7.208989
  C      -0.616896     -5.257453      8.571176
  C       1.233063     -5.541678      6.927490
  C      -1.015775     -5.174293      6.012215
  C      -2.565007     -4.957806      5.938503
  C      -2.843896     -3.507067      6.376389
  C      -3.335263     -5.950189      6.821112
  H       2.027702      0.718630      3.610963
  H       1.309608      1.003216      5.206245
  H       2.195460     -0.498524      4.894039
  H      -0.265650     -0.927047      4.864396
  H      -0.506960      0.381369      3.709599
  H       0.625412     -1.389033      0.674406
  H      -0.032543      0.133786      1.312918
  H       1.673170     -0.278425      1.579028
  H       1.223989     -2.980756      4.066898
  H       2.391694     -1.982889      3.163092
  H       1.428406     -3.211421      2.316401
  H      -0.810476     -2.971496      1.861638
  H      -1.092466     -2.892438      3.593138
  H      -4.052635     -0.682922      3.465475
  H      -2.441332     -0.029274      3.804665
  H      -2.986416     -1.545245      4.570571
  H      -3.642534     -0.642245      0.990289
  H      -2.154513      0.191642      1.484294
  H      -2.063778     -1.153853      0.340298
  H      -8.963295     -3.485389     -0.142561
  H     -10.506816     -3.659729      0.710429
  H      -9.282387     -2.527730      1.312792
  H      -7.721741     -4.448575      1.803441
  H      -8.889506     -5.584349      1.132669
  H     -10.248986     -2.881072      3.402360
  H      -9.852648     -3.735399      4.906803
  H      -8.560941     -3.008009      3.941229
  H     -11.287316     -5.597809      3.927981
  H     -10.800823     -6.407220      2.418284
  H     -11.470343     -4.756630      2.374538
  H      -8.588298     -6.847858      3.220010
  H      -9.205260     -6.239239      4.734332
  H      -5.782726     -7.136039      5.476161
  H      -6.943745     -7.985757      4.418591
  H      -7.487450     -7.318842      5.966438
  H      -8.049890     -4.960639      6.237998
  H      -6.271374     -4.872716      6.224162
  H      -7.192576     -3.727743      5.263115
  H       1.201088     -3.134185      9.196756
  H       2.330777     -3.191953      7.827165
  H       1.414976     -1.713752      8.160346
  H       0.439590     -2.940532      6.210665
  H      -0.693360     -2.723579      7.536266
  H      -0.869425     -6.327646      8.549693
  H      -1.514010     -4.701274      8.878664
  H       0.144466     -5.113310      9.351795
  H       1.055678     -6.626106      6.873691
  H       1.977368     -5.364335      7.715605
  H       1.668889     -5.221024      5.968087
  H      -0.847854     -6.249008      5.851678
  H      -0.591567     -4.666926      5.129564
  H      -2.602592     -3.403351      7.442764
  H      -2.146545     -2.868060      5.806529
  H      -4.761935     -2.826402      7.021368
  H      -4.410394     -5.739917      6.749064
  H      -3.168587     -6.981769      6.476244
  H      -3.040828     -5.895720      7.877170
  N      -6.116797     -2.441063      2.420158
  H      -5.920589     -1.731185      3.129517
  H      -7.132097     -2.593869      2.407085
  H      -5.834221     -2.063234      1.513788
  N      -4.822686     -3.130442      5.030832
  N      -4.184960     -2.978879      6.195236
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550589230067
  N      -3.273100     -2.983115      2.256681
  C      -3.162826     -3.572285      0.921469
  C      -2.854791     -5.063265      1.000369
  N      -3.794829     -5.720306      1.929694
  C      -5.064150     -6.108340      1.297431
  C      -6.087367     -6.426771      2.372243
  N      -6.092915     -5.434113      3.449053
  Mo     -4.432188     -4.144873      3.526185
  N      -3.014477     -5.160426      4.520084
  C      -2.311575     -6.237650      3.816423
  C      -3.168916     -6.812282      2.699248
  H      -2.063072     -7.077165      4.489526
  H      -1.346654     -5.884015      3.398747
  H      -3.971008     -7.415598      3.140554
  H      -2.569323     -7.468639      2.039783
  H      -7.067468     -6.508221      1.871582
  H      -5.884212     -7.446576      2.758904
  H      -5.397771     -5.253543      0.689961
  H      -4.933134     -6.977654      0.620158
  H      -2.358691     -3.108409      0.328611
  H      -4.092080     -3.421676      0.328925
  H      -1.841395     -5.186687      1.407492
  H      -2.888563     -5.549905      0.005914
  C       1.510075      0.181027      4.510114
  C       0.195960     -0.448003      4.042367
  C       0.291177     -1.414946      2.838833
  C       0.639740     -0.639613      1.557079
  C       1.411523     -2.445647      3.080137
  C      -1.002459     -2.266492      2.678438
  C      -2.460582     -1.746689      2.447756
  C      -3.002303     -0.970555      3.650053
  C      -2.583916     -0.795642      1.237287
  C      -9.425963     -3.530228      0.846180
  C      -8.803551     -4.644380      1.689461
  C      -9.399470     -4.861380      3.101862
  C      -9.502729     -3.534736      3.868915
  C     -10.827088     -5.424947      2.957095
  C      -8.593530     -5.947510      3.869260
  C      -7.144405     -5.772227      4.452822
  C      -6.819350     -7.143333      5.109506
  C      -7.164104     -4.766553      5.608223
  C       1.354507     -2.789279      8.123486
  C       0.216802     -3.254257      7.211084
  C      -0.085084     -4.777269      7.200559
  C      -0.612721     -5.227430      8.570377
  C       1.230758     -5.535071      6.925854
  C      -1.019271     -5.174898      6.010477
  C      -2.568773     -4.958317      5.937311
  C      -2.846907     -3.505552      6.368354
  C      -3.337923     -5.947512      6.824784
  H       2.036599      0.690825      3.689579
  H       1.316366      0.930446      5.291502
  H       2.196104     -0.565202      4.935762
  H      -0.262796     -0.986552      4.888496
  H      -0.502974      0.360516      3.780441
  H       0.611569     -1.306651      0.681617
  H      -0.058601      0.187169      1.374753
  H       1.653140     -0.215510      1.616852
  H       1.245238     -3.006729      4.013039
  H       2.399489     -1.967429      3.139131
  H       1.440992     -3.173116      2.254545
  H      -0.796445     -2.954609      1.840144
  H      -1.079317     -2.907166      3.573202
  H      -4.062893     -0.732150      3.486495
  H      -2.466264     -0.023704      3.782075
  H      -2.940020     -1.548308      4.575779
  H      -3.647095     -0.652758      0.989444
  H      -2.164459      0.188788      1.485959
  H      -2.064649     -1.153352      0.339237
  H      -8.969600     -3.510461     -0.154727
  H     -10.508708     -3.665287      0.708560
  H      -9.272769     -2.536656      1.293901
  H      -7.724897     -4.462250      1.798445
  H      -8.898353     -5.596395      1.139563
  H     -10.232433     -2.867123      3.388179
  H      -9.840802     -3.709047      4.900743
  H      -8.544050     -3.003328      3.923893
  H     -11.287146     -5.574428      3.945759
  H     -10.815404     -6.395867      2.437734
  H     -11.474908     -4.741731      2.388456
  H      -8.596267     -6.845474      3.227735
  H      -9.206080     -6.230502      4.742825
  H      -5.780300     -7.140616      5.468056
  H      -6.951217     -7.986860      4.417561
  H      -7.482891     -7.318198      5.969349
  H      -8.039475     -4.962538      6.244492
  H      -6.261579     -4.877207      6.222588
  H      -7.185640     -3.728942      5.267362
  H       1.197259     -3.095452      9.168363
  H       2.331497     -3.176870      7.803623
  H       1.418573     -1.691284      8.111532
  H       0.444692     -2.943995      6.177640
  H      -0.690687     -2.706110      7.497547
  H      -0.867304     -6.297415      8.562586
  H      -1.507439     -4.666137      8.875576
  H       0.151858     -5.075957      9.346515
  H       1.051390     -6.619896      6.887582
  H       1.976724     -5.347981      7.710282
  H       1.665693     -5.229114      5.961264
  H      -0.853561     -6.251632      5.861390
  H      -0.596344     -4.677938      5.121440
  H      -2.607582     -3.396669      7.434712
  H      -2.147444     -2.869371      5.797562
  H      -4.759334     -2.804378      7.005883
  H      -4.413264     -5.737378      6.755659
  H      -3.173096     -6.980406      6.482700
  H      -3.039857     -5.889082      7.879508
  N      -6.110133     -2.445061      2.408804
  H      -5.947088     -1.750412      3.141506
  H      -7.122975     -2.614174      2.361572
  H      -5.807645     -2.039380      1.521095
  N      -4.822990     -3.125339      5.019428
  N      -4.184571     -2.973406      6.182819
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550698863561
  N      -3.267794     -2.986720      2.245064
  C      -3.158974     -3.580184      0.911721
  C      -2.853576     -5.071726      0.995443
  N      -3.793741     -5.725240      1.927319
  C      -5.064668     -6.113773      1.298705
  C      -6.086645     -6.426893      2.376346
  N      -6.091633     -5.428366      3.447985
  Mo     -4.428621     -4.140749      3.518221
  N      -3.011097     -5.153861      4.515148
  C      -2.310537     -6.235707      3.816518
  C      -3.168451     -6.813907      2.701408
  H      -2.064610     -7.072984      4.493419
  H      -1.344443     -5.886640      3.397810
  H      -3.970881     -7.415224      3.144931
  H      -2.568820     -7.473717      2.045406
  H      -7.067184     -6.511404      1.877208
  H      -5.882868     -7.444593      2.768079
  H      -5.398160     -5.260423      0.688959
  H      -4.936349     -6.985315      0.623765
  H      -2.353778     -3.119528      0.317481
  H      -4.088075     -3.429490      0.318896
  H      -1.840196     -5.195470      1.402545
  H      -2.888501     -5.561039      0.002335
  C       1.501805      0.122733      4.577403
  C       0.188152     -0.483492      4.079093
  C       0.287567     -1.406315      2.841493
  C       0.630091     -0.584549      1.587813
  C       1.413643     -2.438867      3.047255
  C      -1.000396     -2.261265      2.655700
  C      -2.460469     -1.746585      2.429478
  C      -2.998314     -0.967986      3.631726
  C      -2.592425     -0.802462      1.213883
  C      -9.446167     -3.552498      0.839622
  C      -8.815240     -4.658137      1.687836
  C      -9.401247     -4.865165      3.106050
  C      -9.498033     -3.532705      3.863957
  C     -10.829742     -5.429599      2.974877
  C      -8.590298     -5.945652      3.876087
  C      -7.140521     -5.762714      4.455505
  C      -6.811416     -7.128467      5.121434
  C      -7.160824     -4.748561      5.603491
  C       1.365878     -2.794705      8.119800
  C       0.230320     -3.256753      7.203139
  C      -0.083287     -4.777270      7.199845
  C      -0.617476     -5.217759      8.570245
  C       1.227920     -5.545639      6.932147
  C      -1.017215     -5.173245      6.008928
  C      -2.565135     -4.947158      5.931787
  C      -2.837145     -3.490797      6.354975
  C      -3.340138     -5.928016      6.823301
  H       2.037066      0.657586      3.778628
  H       1.306075      0.845752      5.382769
  H       2.180658     -0.641542      4.981900
  H      -0.276964     -1.051832      4.901832
  H      -0.507330      0.336485      3.845642
  H       0.606094     -1.219910      0.689014
  H      -0.074176      0.243391      1.435918
  H       1.640562     -0.155938      1.663043
  H       1.248604     -3.033397      3.959426
  H       2.399082     -1.958200      3.124587
  H       1.447002     -3.136198      2.196255
  H      -0.786772     -2.931945      1.805175
  H      -1.077002     -2.918744      3.538289
  H      -4.068406     -0.761768      3.491382
  H      -2.485012     -0.004784      3.734991
  H      -2.895534     -1.525180      4.566616
  H      -3.656881     -0.667268      0.967432
  H      -2.178618      0.185956      1.454636
  H      -2.072960     -1.163048      0.316828
  H      -9.001998     -3.544036     -0.166878
  H     -10.530498     -3.688303      0.716010
  H      -9.286955     -2.554614      1.275274
  H      -7.736399     -4.472604      1.788627
  H      -8.910376     -5.614857      1.146308
  H     -10.228422     -2.867357      3.381114
  H      -9.831624     -3.697997      4.898705
  H      -8.537692     -3.003450      3.909283
  H     -11.282279     -5.572483      3.967961
  H     -10.821899     -6.403870      2.461807
  H     -11.481713     -4.750215      2.406447
  H      -8.592326     -6.846833      3.239163
  H      -9.199142     -6.225782      4.753136
  H      -5.771963     -7.120484      5.478654
  H      -6.942186     -7.976985      4.435398
  H      -7.473420     -7.299026      5.983378
  H      -8.036924     -4.939211      6.240444
  H      -6.258840     -4.854847      6.219453
  H      -7.181376     -3.713572      5.254440
  H       1.199907     -3.093588      9.165424
  H       2.342039     -3.191129      7.808296
  H       1.437934     -1.697262      8.101840
  H       0.467548     -2.955634      6.169217
  H      -0.674407     -2.699217      7.479997
  H      -0.878777     -6.286152      8.566386
  H      -1.509566     -4.649777      8.870971
  H       0.145855     -5.067933      9.347925
  H       1.040998     -6.629319      6.897528
  H       1.972595     -5.360623      7.718326
  H       1.668134     -5.246604      5.967814
  H      -0.858825     -6.251806      5.864785
  H      -0.588616     -4.683164      5.118803
  H      -2.597637     -3.376686      7.420664
  H      -2.135483     -2.861616      5.779056
  H      -4.746031     -2.772959      6.989360
  H      -4.414297     -5.712392      6.752937
  H      -3.181040     -6.963382      6.486036
  H      -3.041797     -5.866082      7.877838
  N      -6.107473     -2.446126      2.395787
  H      -5.986114     -1.763101      3.147569
  H      -7.115029     -2.636034      2.310159
  H      -5.783224     -2.015564      1.527697
  N      -4.814592     -3.110625      5.005427
  N      -4.174100     -2.955726      6.167314
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550811898052
  N      -3.266313     -2.991787      2.225887
  C      -3.166110     -3.592181      0.894752
  C      -2.858321     -5.083119      0.983926
  N      -3.794881     -5.734806      1.920919
  C      -5.068968     -6.126120      1.301275
  C      -6.085195     -6.434249      2.386027
  N      -6.087789     -5.426865      3.450105
  Mo     -4.425538     -4.138488      3.507656
  N      -3.004846     -5.145413      4.503675
  C      -2.305605     -6.231040      3.809980
  C      -3.165174     -6.816787      2.699451
  H      -2.058346     -7.064313      4.491000
  H      -1.340398     -5.884119      3.387409
  H      -3.964860     -7.418626      3.147855
  H      -2.564544     -7.478906      2.046837
  H      -7.067637     -6.523963      1.891916
  H      -5.878061     -7.448090      2.785575
  H      -5.406675     -5.274742      0.690960
  H      -4.945014     -6.999307      0.627630
  H      -2.366475     -3.133647      0.291567
  H      -4.100040     -3.446440      0.308380
  H      -1.844273     -5.204751      1.389856
  H      -2.894884     -5.576019     -0.007525
  C       1.475566      0.036604      4.679678
  C       0.166111     -0.543007      4.139865
  C       0.276095     -1.400106      2.856374
  C       0.617097     -0.517350      1.646531
  C       1.409583     -2.433091      3.023331
  C      -1.003054     -2.258404      2.628389
  C      -2.463834     -1.748905      2.398844
  C      -2.997978     -0.958250      3.595190
  C      -2.599751     -0.816398      1.173212
  C      -9.450023     -3.568738      0.840610
  C      -8.816255     -4.668581      1.694209
  C      -9.402516     -4.870547      3.113410
  C      -9.503033     -3.533270      3.862690
  C     -10.828726     -5.440478      2.985021
  C      -8.586617     -5.943080      3.890088
  C      -7.134863     -5.751765      4.462753
  C      -6.801195     -7.110422      5.141059
  C      -7.153388     -4.724816      5.599170
  C       1.383236     -2.792674      8.092167
  C       0.250731     -3.259516      7.174151
  C      -0.079073     -4.775869      7.193535
  C      -0.617564     -5.193791      8.569288
  C       1.224334     -5.561300      6.938772
  C      -1.014097     -5.175632      6.004561
  C      -2.558526     -4.930946      5.919237
  C      -2.817111     -3.467276      6.326581
  C      -3.345233     -5.895775      6.817667
  H       2.013159      0.620826      3.917596
  H       1.274358      0.708352      5.526962
  H       2.154160     -0.749688      5.039097
  H      -0.303183     -1.157633      4.926565
  H      -0.530208      0.287978      3.952370
  H       0.609236     -1.108137      0.717538
  H      -0.095571      0.309573      1.528819
  H       1.621599     -0.081463      1.752994
  H       1.239712     -3.065163      3.908454
  H       2.390762     -1.949752      3.130333
  H       1.454029     -3.092828      2.143243
  H      -0.775734     -2.906909      1.764119
  H      -1.083729     -2.937994      3.494275
  H      -4.070861     -0.757601      3.469188
  H      -2.482796      0.006286      3.676258
  H      -2.878276     -1.493752      4.539803
  H      -3.664829     -0.689889      0.925370
  H      -2.192403      0.177393      1.400310
  H      -2.078580     -1.184900      0.280187
  H      -9.004816     -3.561022     -0.165484
  H     -10.533484     -3.710479      0.715600
  H      -9.296999     -2.568945      1.273840
  H      -7.738157     -4.479774      1.796711
  H      -8.905578     -5.627947      1.157016
  H     -10.237563     -2.875299      3.375892
  H      -9.833105     -3.690950      4.899691
  H      -8.544556     -3.000504      3.897775
  H     -11.280607     -5.580580      3.978841
  H     -10.818188     -6.416836      2.476210
  H     -11.482884     -4.765813      2.413603
  H      -8.589105     -6.850090      3.261544
  H      -9.190758     -6.216321      4.772525
  H      -5.758517     -7.098279      5.488753
  H      -6.938290     -7.965579      4.464529
  H      -7.455702     -7.271643      6.010739
  H      -8.028406     -4.908507      6.239681
  H      -6.250272     -4.823940      6.214382
  H      -7.175111     -3.693799      5.238626
  H       1.202984     -3.068513      9.141743
  H       2.357838     -3.206472      7.798622
  H       1.468419     -1.696662      8.053155
  H       0.499267     -2.981252      6.136732
  H      -0.649830     -2.686791      7.432420
  H      -0.887276     -6.260042      8.578986
  H      -1.505123     -4.615401      8.864058
  H       0.146960     -5.041084      9.345308
  H       1.026305     -6.643520      6.922944
  H       1.970123     -5.369976      7.722536
  H       1.668174     -5.284114      5.969605
  H      -0.870751     -6.258397      5.875632
  H      -0.575422     -4.703801      5.109662
  H      -2.570257     -3.340789      7.388974
  H      -2.116768     -2.850981      5.734522
  H      -4.720656     -2.733894      6.965035
  H      -4.416915     -5.669251      6.745835
  H      -3.197985     -6.935548      6.488328
  H      -3.045681     -5.828504      7.871543
  N      -6.106000     -2.444280      2.387961
  H      -6.018547     -1.777001      3.158816
  H      -7.108719     -2.641884      2.262847
  H      -5.756154     -1.990092      1.542196
  N      -4.801503     -3.092227      4.986285
  N      -4.153453     -2.926947      6.142626
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550875520375
  N      -3.264819     -2.992328      2.224370
  C      -3.166244     -3.593547      0.893831
  C      -2.858157     -5.083418      0.983974
  N      -3.794995     -5.733767      1.921233
  C      -5.069479     -6.124404      1.302237
  C      -6.084774     -6.432455      2.387667
  N      -6.086796     -5.424667      3.450874
  Mo     -4.423367     -4.138108      3.508221
  N      -3.000401     -5.145427      4.501547
  C      -2.303185     -6.231583      3.807029
  C      -3.164915     -6.816634      2.698064
  H      -2.055357     -7.064773      4.487849
  H      -1.338506     -5.884951      3.382687
  H      -3.963965     -7.418245      3.147697
  H      -2.565763     -7.478526      2.043800
  H      -7.067429     -6.522223      1.893909
  H      -5.877518     -7.445772      2.788408
  H      -5.407511     -5.272797      0.692563
  H      -4.946170     -6.997472      0.628382
  H      -2.367874     -3.135539      0.288602
  H      -4.101424     -3.449382      0.308835
  H      -1.844265     -5.204543      1.390383
  H      -2.894610     -5.577065     -0.007034
  C       1.461397      0.068979      4.667067
  C       0.157109     -0.524156      4.129463
  C       0.274065     -1.390968      2.852819
  C       0.615048     -0.516332      1.637706
  C       1.411130     -2.418451      3.032345
  C      -1.002266     -2.254663      2.627848
  C      -2.463512     -1.748286      2.394019
  C      -3.000285     -0.950975      3.584992
  C      -2.596153     -0.822743      1.162859
  C      -9.446689     -3.564296      0.846102
  C      -8.813955     -4.666274      1.697481
  C      -9.404133     -4.872356      3.114344
  C      -9.513783     -3.536915      3.865715
  C     -10.827008     -5.449635      2.980795
  C      -8.585954     -5.941941      3.891522
  C      -7.134437     -5.748337      4.463841
  C      -6.799936     -7.106377      5.143025
  C      -7.153401     -4.719947      5.598832
  C       1.396393     -2.815558      8.097272
  C       0.264210     -3.276542      7.176055
  C      -0.079846     -4.789742      7.199800
  C      -0.629012     -5.198017      8.574033
  C       1.217189     -5.588284      6.952894
  C      -1.012943     -5.185397      6.008377
  C      -2.555690     -4.932641      5.918294
  C      -2.807834     -3.467388      6.325708
  C      -3.348066     -5.893027      6.816346
  H       1.993249      0.656110      3.903214
  H       1.254248      0.741677      5.512222
  H       2.147665     -0.709580      5.028674
  H      -0.310182     -1.135784      4.919500
  H      -0.543462      0.301203      3.934522
  H       0.616969     -1.114694      0.713616
  H      -0.102448      0.304802      1.508365
  H       1.615832     -0.072100      1.746155
  H       1.241455     -3.039138      3.925741
  H       2.390263     -1.930285      3.135669
  H       1.460308     -3.088906      2.160728
  H      -0.772804     -2.906856      1.766691
  H      -1.082852     -2.930856      3.496204
  H      -4.071492     -0.745995      3.453723
  H      -2.479710      0.011076      3.663556
  H      -2.886699     -1.482652      4.532686
  H      -3.660721     -0.698622      0.911150
  H      -2.190088      0.172772      1.384557
  H      -2.072523     -1.196446      0.273380
  H      -8.997079     -3.550735     -0.157827
  H     -10.529362     -3.707913      0.716330
  H      -9.298059     -2.565970      1.284453
  H      -7.736079     -4.476974      1.803813
  H      -8.901683     -5.624569      1.157445
  H     -10.254779     -2.884064      3.381772
  H      -9.840206     -3.698885      4.903132
  H      -8.559821     -2.995965      3.899359
  H     -11.282557     -5.592519      3.972545
  H     -10.809682     -6.425800      2.471687
  H     -11.481959     -4.777722      2.406933
  H      -8.586668     -6.849374      3.263640
  H      -9.190089     -6.215512      4.773871
  H      -5.757226     -7.093501      5.490234
  H      -6.936521     -7.961785      4.466795
  H      -7.453858     -7.267948      6.012937
  H      -8.027538     -4.903996      6.240374
  H      -6.249233     -4.816690      6.212912
  H      -7.177338     -3.689267      5.237539
  H       1.207348     -3.082358      9.147650
  H       2.368295     -3.241237      7.812074
  H       1.493276     -1.720835      8.051329
  H       0.520193     -3.006003      6.138508
  H      -0.632126     -2.693718      7.426508
  H      -0.908163     -6.261819      8.586175
  H      -1.512975     -4.610823      8.862406
  H       0.133245     -5.049255      9.352968
  H       1.009102     -6.668667      6.941675
  H       1.962406     -5.400079      7.737803
  H       1.666284     -5.319921      5.983674
  H      -0.875530     -6.269199      5.882221
  H      -0.568093     -4.717950      5.114133
  H      -2.558677     -3.342422      7.387709
  H      -2.106449     -2.853340      5.732560
  H      -4.708598     -2.732458      6.967349
  H      -4.418326     -5.660839      6.743900
  H      -3.205760     -6.933478      6.487031
  H      -3.048915     -5.827705      7.870565
  N      -6.104914     -2.442343      2.394112
  H      -6.030595     -1.786278      3.175950
  H      -7.105045     -2.640691      2.250701
  H      -5.743579     -1.974694      1.560525
  N      -4.793110     -3.093165      4.988252
  N      -4.142938     -2.925556      6.143069
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.550961848848
  N      -3.264926     -2.993858      2.219082
  C      -3.167755     -3.596560      0.889628
  C      -2.859877     -5.084578      0.982374
  N      -3.797573     -5.731716      1.920096
  C      -5.072047     -6.122802      1.301533
  C      -6.086720     -6.429781      2.387722
  N      -6.088636     -5.421283      3.449420
  Mo     -4.423728     -4.136183      3.505855
  N      -2.997524     -5.143426      4.495767
  C      -2.302807     -6.231112      3.801284
  C      -3.167297     -6.815901      2.695211
  H      -2.053667     -7.063080      4.482950
  H      -1.339217     -5.884515      3.374127
  H      -3.965621     -7.416318      3.147208
  H      -2.570848     -7.478070      2.038551
  H      -7.069488     -6.520331      1.894029
  H      -5.879163     -7.442117      2.790733
  H      -5.410315     -5.272165      0.690829
  H      -4.948597     -6.997147      0.629423
  H      -2.370442     -3.140434      0.281959
  H      -4.104263     -3.454262      0.305935
  H      -1.846454     -5.204273      1.390285
  H      -2.895458     -5.580229     -0.007493
  C       1.449126      0.048623      4.703972
  C       0.150055     -0.544943      4.154561
  C       0.272886     -1.397408      2.868221
  C       0.616139     -0.508297      1.664990
  C       1.411144     -2.425392      3.040046
  C      -1.002494     -2.259056      2.629493
  C      -2.462060     -1.749878      2.387505
  C      -3.007398     -0.942379      3.567854
  C      -2.581355     -0.831509      1.150047
  C      -9.451293     -3.563483      0.852354
  C      -8.818437     -4.668096      1.699657
  C      -9.409000     -4.876859      3.115563
  C      -9.526808     -3.543092      3.868634
  C     -10.828424     -5.462736      2.980327
  C      -8.586840     -5.942272      3.892487
  C      -7.135787     -5.744658      4.463526
  C      -6.798903     -7.101305      5.144172
  C      -7.156284     -4.714113      5.596214
  C       1.412421     -2.809903      8.072199
  C       0.280915     -3.273633      7.151971
  C      -0.075857     -4.784089      7.191928
  C      -0.631577     -5.172408      8.568932
  C       1.214950     -5.595892      6.955299
  C      -1.009793     -5.186109      6.003564
  C      -2.551714     -4.929221      5.912233
  C      -2.797471     -3.461877      6.317020
  C      -3.345915     -5.884406      6.813872
  H       1.975756      0.655290      3.951938
  H       1.235339      0.704172      5.560969
  H       2.143149     -0.729454      5.051868
  H      -0.319323     -1.166891      4.935034
  H      -0.550841      0.280832      3.965401
  H       0.633601     -1.097414      0.735219
  H      -0.107619      0.307230      1.534917
  H       1.611222     -0.054212      1.787103
  H       1.242300     -3.048113      3.932686
  H       2.389686     -1.936435      3.145187
  H       1.461877     -3.092600      2.166382
  H      -0.768518     -2.904923      1.764389
  H      -1.089891     -2.942929      3.490694
  H      -4.078733     -0.746705      3.428850
  H      -2.491969      0.023578      3.635774
  H      -2.892489     -1.463727      4.522005
  H      -3.643179     -0.709871      0.884644
  H      -2.178464      0.165733      1.370061
  H      -2.047291     -1.209849      0.268867
  H      -9.000226     -3.544548     -0.150650
  H     -10.533826     -3.707515      0.721490
  H      -9.304626     -2.566587      1.295196
  H      -7.740104     -4.480367      1.806881
  H      -8.908742     -5.625664      1.157722
  H     -10.278298     -2.897043      3.391667
  H      -9.843893     -3.710195      4.908068
  H      -8.578487     -2.991444      3.896257
  H     -11.286365     -5.607683      3.970693
  H     -10.804328     -6.439369      2.472077
  H     -11.485420     -4.794489      2.404238
  H      -8.585768     -6.850686      3.266019
  H      -9.190424     -6.215548      4.775315
  H      -5.757090     -7.085447      5.493166
  H      -6.931225     -7.956965      4.467554
  H      -7.453559     -7.265650      6.012705
  H      -8.027684     -4.900811      6.240633
  H      -6.249559     -4.804408      6.207499
  H      -7.187194     -3.684192      5.233312
  H       1.214284     -3.056863      9.125787
  H       2.381399     -3.250416      7.800163
  H       1.521561     -1.717308      8.008255
  H       0.543500     -3.018779      6.112149
  H      -0.611503     -2.679313      7.389653
  H      -0.916570     -6.234411      8.593440
  H      -1.513059     -4.576913      8.847748
  H       0.129965     -5.018204      9.347433
  H       0.998197     -6.674565      6.958888
  H       1.962648     -5.403139      7.736510
  H       1.664695     -5.343942      5.981867
  H      -0.875789     -6.271257      5.886513
  H      -0.562519     -4.727779      5.105615
  H      -2.540969     -3.336290      7.377255
  H      -2.097161     -2.850493      5.719940
  H      -4.691051     -2.722470      6.965320
  H      -4.415203     -5.647571      6.744519
  H      -3.208473     -6.925647      6.485096
  H      -3.043626     -5.820061      7.867312
  N      -6.108516     -2.440275      2.399816
  H      -6.072433     -1.816819      3.210846
  H      -7.099529     -2.643715      2.208331
  H      -5.720762     -1.933838      1.601216
  N      -4.786231     -3.088846      4.985703
  N      -4.130709     -2.917842      6.137470
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.551055657499
  N      -3.268210     -2.996709      2.206605
  C      -3.177728     -3.602761      0.878020
  C      -2.862978     -5.088698      0.974817
  N      -3.797028     -5.735181      1.916788
  C      -5.071803     -6.130590      1.301411
  C      -6.084719     -6.436028      2.389490
  N      -6.084550     -5.426337      3.450081
  Mo     -4.422536     -4.138171      3.500503
  N      -2.992558     -5.142850      4.489143
  C      -2.296588     -6.230288      3.794591
  C      -3.162492     -6.817891      2.691275
  H      -2.043512     -7.060467      4.476640
  H      -1.335120     -5.881243      3.364794
  H      -3.958286     -7.419528      3.145851
  H      -2.566776     -7.478895      2.032644
  H      -7.068564     -6.526872      1.897870
  H      -5.876078     -7.447415      2.794156
  H      -5.412749     -5.282326      0.689050
  H      -4.947424     -7.006719      0.631684
  H      -2.388453     -3.145542      0.261281
  H      -4.120011     -3.467291      0.302202
  H      -1.848838     -5.202353      1.382430
  H      -2.897844     -5.588639     -0.012949
  C       1.431893      0.060336      4.703694
  C       0.138502     -0.541432      4.150300
  C       0.268248     -1.394178      2.864695
  C       0.617963     -0.504966      1.663934
  C       1.407139     -2.420633      3.042538
  C      -1.004947     -2.257716      2.621327
  C      -2.465393     -1.751969      2.372397
  C      -3.020677     -0.935689      3.543372
  C      -2.577494     -0.840610      1.129173
  C      -9.431512     -3.542967      0.871341
  C      -8.806737     -4.656194      1.712889
  C      -9.403250     -4.873369      3.124532
  C      -9.525570     -3.544005      3.884515
  C     -10.821745     -5.459061      2.980972
  C      -8.582351     -5.942822      3.897389
  C      -7.130206     -5.749087      4.466278
  C      -6.793557     -7.106881      5.144681
  C      -7.146946     -4.719902      5.600098
  C       1.402259     -2.818272      8.090529
  C       0.282558     -3.282509      7.156785
  C      -0.080077     -4.791698      7.197712
  C      -0.641538     -5.175745      8.573422
  C       1.208759     -5.608696      6.968392
  C      -1.009739     -5.192527      6.005089
  C      -2.550269     -4.928632      5.906106
  C      -2.790716     -3.459034      6.305000
  C      -3.350551     -5.879941      6.806376
  H       1.949694      0.681850      3.957717
  H       1.211562      0.704816      5.567497
  H       2.136749     -0.711992      5.042660
  H      -0.331521     -1.164848      4.929108
  H      -0.564257      0.281914      3.957377
  H       0.655828     -1.095636      0.735681
  H      -0.110698      0.303675      1.519784
  H       1.606321     -0.039678      1.799039
  H       1.237776     -3.035811      3.940398
  H       2.385010     -1.929626      3.145626
  H       1.460865     -3.094226      2.174235
  H      -0.767752     -2.902165      1.755947
  H      -1.093572     -2.944342      3.480087
  H      -4.089694     -0.737220      3.389936
  H      -2.501291      0.028224      3.611618
  H      -2.916264     -1.455033      4.500590
  H      -3.637101     -0.726021      0.851317
  H      -2.182444      0.160054      1.347963
  H      -2.032124     -1.220156      0.255599
  H      -8.969030     -3.511233     -0.126300
  H     -10.512454     -3.686732      0.726928
  H      -9.291947     -2.550829      1.327250
  H      -7.728081     -4.474470      1.827375
  H      -8.899202     -5.609391      1.163631
  H     -10.282852     -2.900075      3.413908
  H      -9.838027     -3.718427      4.924176
  H      -8.580446     -2.986685      3.910367
  H     -11.284223     -5.610033      3.968431
  H     -10.795493     -6.432907      2.467316
  H     -11.476700     -4.787551      2.406206
  H      -8.583592     -6.849680      3.268594
  H      -9.185580     -6.216985      4.780239
  H      -5.750157     -7.093466      5.488912
  H      -6.930745     -7.961460      4.467676
  H      -7.444749     -7.270744      6.015857
  H      -8.012384     -4.911857      6.251041
  H      -6.235450     -4.806206      6.204336
  H      -7.187077     -3.689665      5.239076
  H       1.184719     -3.052537      9.143190
  H       2.372311     -3.268720      7.839362
  H       1.521056     -1.727329      8.016872
  H       0.559455     -3.033669      6.119284
  H      -0.610646     -2.683138      7.378425
  H      -0.925241     -6.238034      8.600302
  H      -1.524507     -4.580794      8.848343
  H       0.117498     -5.018823      9.353871
  H       0.988308     -6.686547      6.979336
  H       1.956396     -5.413177      7.748922
  H       1.660063     -5.365100      5.993465
  H      -0.880941     -6.278805      5.892241
  H      -0.554787     -4.740189      5.107963
  H      -2.530003     -3.327845      7.363501
  H      -2.090325     -2.850840      5.704478
  H      -4.679316     -2.710153      6.956507
  H      -4.418782     -5.638249      6.737728
  H      -3.217537     -6.921194      6.475749
  H      -3.048115     -5.818841      7.859832
  N      -6.108907     -2.435988      2.406673
  H      -6.102290     -1.856530      3.250884
  H      -7.091404     -2.630925      2.168010
  H      -5.694611     -1.886652      1.650833
  N      -4.781121     -3.086245      4.978915
  N      -4.121626     -2.910256      6.128029
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.551123315453
  N      -3.264765     -3.002096      2.203221
  C      -3.173642     -3.609257      0.875061
  C      -2.859258     -5.095710      0.974153
  N      -3.794575     -5.739766      1.916825
  C      -5.069546     -6.134791      1.300422
  C      -6.084716     -6.437214      2.387729
  N      -6.083922     -5.426420      3.447963
  Mo     -4.420174     -4.140856      3.497785
  N      -2.992844     -5.147708      4.488912
  C      -2.297065     -6.236983      3.796563
  C      -3.162766     -6.823721      2.692601
  H      -2.046371     -7.066810      4.479924
  H      -1.334207     -5.889956      3.368372
  H      -3.960385     -7.423287      3.146972
  H      -2.568486     -7.486213      2.034363
  H      -7.068125     -6.526856      1.894922
  H      -5.878330     -7.448920      2.792807
  H      -5.408611     -5.287436      0.685698
  H      -4.945199     -7.012714      0.633126
  H      -2.384140     -3.152713      0.258018
  H      -4.115896     -3.473710      0.299233
  H      -1.845255     -5.208603      1.382493
  H      -2.893582     -5.597799     -0.012608
  C       1.416480      0.057681      4.719616
  C       0.127456     -0.546219      4.159155
  C       0.264928     -1.389701      2.868553
  C       0.612200     -0.489855      1.674691
  C       1.408361     -2.411384      3.040049
  C      -1.003574     -2.256942      2.618776
  C      -2.464615     -1.754876      2.368764
  C      -3.024866     -0.937348      3.537835
  C      -2.576368     -0.846186      1.123073
  C      -9.433246     -3.537544      0.876200
  C      -8.807932     -4.652358      1.715220
  C      -9.404328     -4.872906      3.126241
  C      -9.531006     -3.544679      3.887680
  C     -10.821548     -5.461496      2.981048
  C      -8.581248     -5.941571      3.898639
  C      -7.128684     -5.746542      4.465828
  C      -6.791774     -7.101964      5.148344
  C      -7.143938     -4.713727      5.596231
  C       1.411153     -2.822964      8.077790
  C       0.292882     -3.289039      7.143332
  C      -0.078625     -4.795725      7.195994
  C      -0.642316     -5.165592      8.574766
  C       1.205993     -5.621533      6.973992
  C      -1.010229     -5.200386      6.005874
  C      -2.549729     -4.929661      5.905333
  C      -2.783746     -3.457742      6.296202
  C      -3.354276     -5.873186      6.809839
  H       1.929317      0.691842      3.980858
  H       1.191034      0.690788      5.590527
  H       2.127833     -0.712421      5.050144
  H      -0.342184     -1.176312      4.932692
  H      -0.578235      0.275216      3.967527
  H       0.661046     -1.074725      0.743147
  H      -0.123771      0.312098      1.531026
  H       1.594872     -0.015158      1.817444
  H       1.243370     -3.033280      3.933849
  H       2.384047     -1.916035      3.145254
  H       1.464754     -3.079389      2.167655
  H      -0.762863     -2.896166      1.750467
  H      -1.091514     -2.947772      3.474457
  H      -4.095377     -0.749692      3.381454
  H      -2.514268      0.031391      3.601112
  H      -2.917397     -1.450994      4.497790
  H      -3.634516     -0.738974      0.837038
  H      -2.190017      0.157269      1.344063
  H      -2.022049     -1.221951      0.253346
  H      -8.970647     -3.503085     -0.121334
  H     -10.514079     -3.681310      0.731368
  H      -9.294358     -2.546450      1.334659
  H      -7.729577     -4.470432      1.831061
  H      -8.900535     -5.603936      1.163625
  H     -10.291691     -2.903136      3.419313
  H      -9.841366     -3.722095      4.927519
  H      -8.588355     -2.983356      3.913353
  H     -11.285337     -5.611981      3.967926
  H     -10.792183     -6.435852      2.468701
  H     -11.476943     -4.792004      2.404419
  H      -8.582066     -6.848592      3.270081
  H      -9.183556     -6.216268      4.781993
  H      -5.749033     -7.087150      5.494833
  H      -6.926872     -7.958512      4.473354
  H      -7.444770     -7.264266      6.018516
  H      -8.009456     -4.902247      6.248029
  H      -6.232474     -4.798316      6.200729
  H      -7.182944     -3.684810      5.231216
  H       1.186843     -3.043804      9.131855
  H       2.379211     -3.283170      7.836581
  H       1.538429     -1.733785      7.992498
  H       0.575876     -3.050727      6.104817
  H      -0.597528     -2.682131      7.355224
  H      -0.929211     -6.226778      8.610982
  H      -1.523605     -4.565702      8.844048
  H       0.116773     -5.004032      9.354238
  H       0.979821     -6.698066      6.993435
  H       1.954806     -5.424013      7.752968
  H       1.658642     -5.388043      5.997329
  H      -0.886494     -6.288052      5.900612
  H      -0.552617     -4.756945      5.105793
  H      -2.520674     -3.320160      7.353324
  H      -2.081748     -2.856560      5.690173
  H      -4.669567     -2.699537      6.947980
  H      -4.421315     -5.626364      6.741006
  H      -3.226508     -6.916156      6.482551
  H      -3.051014     -5.809917      7.862787
  N      -6.103958     -2.432614      2.405466
  H      -6.135941     -1.890715      3.274187
  H      -7.073619     -2.622582      2.115982
  H      -5.661104     -1.849062      1.693020
  N      -4.776796     -3.082045      4.972846
  N      -4.114350     -2.904187      6.119291
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.551181364489
  N      -3.265751     -3.003629      2.207352
  C      -3.170313     -3.609323      0.878878
  C      -2.856013     -5.097404      0.977423
  N      -3.791882     -5.742347      1.919487
  C      -5.066234     -6.136883      1.300375
  C      -6.084465     -6.439041      2.385457
  N      -6.083865     -5.429683      3.447697
  Mo     -4.420499     -4.144636      3.499098
  N      -2.995323     -5.151660      4.493451
  C      -2.298315     -6.240784      3.802564
  C      -3.162436     -6.826863      2.696689
  H      -2.049841     -7.071162      4.486303
  H      -1.333839     -5.895277      3.377025
  H      -3.962117     -7.425230      3.149553
  H      -2.568146     -7.490294      2.039771
  H      -7.067083     -6.526161      1.890670
  H      -5.880859     -7.452472      2.787772
  H      -5.403010     -5.289498      0.684326
  H      -4.940852     -7.015130      0.633816
  H      -2.378171     -3.151343      0.265952
  H      -4.110286     -3.471515      0.300147
  H      -1.841819     -5.210633      1.385457
  H      -2.890018     -5.599301     -0.009523
  C       1.421603      0.057056      4.708967
  C       0.128437     -0.541271      4.152498
  C       0.262416     -1.389096      2.864861
  C       0.607907     -0.492654      1.666842
  C       1.404808     -2.411001      3.033691
  C      -1.006899     -2.255710      2.620940
  C      -2.468202     -1.754731      2.374666
  C      -3.027955     -0.944206      3.548964
  C      -2.586793     -0.841782      1.132036
  C      -9.429893     -3.534144      0.872976
  C      -8.804870     -4.649176      1.712606
  C      -9.401489     -4.870591      3.123679
  C      -9.525277     -3.542562      3.885842
  C     -10.820393     -5.454850      2.977417
  C      -8.580992     -5.942054      3.896340
  C      -7.128716     -5.749036      4.465093
  C      -6.794027     -7.104148      5.148663
  C      -7.143093     -4.715694      5.595077
  C       1.407930     -2.823053      8.084778
  C       0.290664     -3.287963      7.148162
  C      -0.077018     -4.795463      7.196055
  C      -0.637446     -5.171458      8.574884
  C       1.209695     -5.616777      6.970296
  C      -1.009978     -5.198319      6.006020
  C      -2.549968     -4.929151      5.908360
  C      -2.785908     -3.457074      6.295487
  C      -3.352452     -5.872177      6.815304
  H       1.937610      0.684007      3.966225
  H       1.201090      0.695509      5.577230
  H       2.128310     -0.715913      5.042557
  H      -0.342425     -1.165954      4.929773
  H      -0.574762      0.281853      3.956735
  H       0.648988     -1.080620      0.736746
  H      -0.126659      0.310956      1.526066
  H       1.593069     -0.021851      1.802889
  H       1.242849     -3.039136      3.923161
  H       2.381323     -1.916844      3.138070
  H       1.457650     -3.074995      2.157721
  H      -0.768837     -2.897204      1.753840
  H      -1.092194     -2.942906      3.480279
  H      -4.099771     -0.761679      3.393251
  H      -2.524310      0.027477      3.616476
  H      -2.921551     -1.460107      4.506639
  H      -3.645185     -0.737807      0.846721
  H      -2.205153      0.162236      1.358573
  H      -2.031147     -1.210312      0.259933
  H      -8.969443     -3.503072     -0.125815
  H     -10.511186     -3.675661      0.730205
  H      -9.287497     -2.542756      1.329505
  H      -7.727004     -4.466595      1.828625
  H      -8.896796     -5.599698      1.159986
  H     -10.280459     -2.896954      3.414239
  H      -9.841608     -3.719586      4.924070
  H      -8.580221     -2.986138      3.917432
  H     -11.284562     -5.602401      3.964499
  H     -10.793465     -6.429716      2.466237
  H     -11.473649     -4.784362      2.399775
  H      -8.581937     -6.848174      3.266498
  H      -9.184317     -6.218076      4.778583
  H      -5.752500     -7.090352      5.499287
  H      -6.927393     -7.961303      4.473901
  H      -7.450826     -7.265100      6.016386
  H      -8.012192     -4.898672      6.243693
  H      -6.234651     -4.804435      6.203551
  H      -7.174062     -3.687183      5.227966
  H       1.185186     -3.049730      9.137852
  H       2.377259     -3.279280      7.840734
  H       1.531804     -1.732989      8.004830
  H       0.574102     -3.043849      6.110888
  H      -0.601274     -2.684562      7.362666
  H      -0.920829     -6.233733      8.608109
  H      -1.520422     -4.575379      8.846821
  H       0.121550     -5.009717      9.354414
  H       0.986620     -6.694092      6.982400
  H       1.957283     -5.422487      7.751446
  H       1.662910     -5.375487      5.995834
  H      -0.884521     -6.285605      5.897583
  H      -0.554704     -4.751881      5.106436
  H      -2.523470     -3.314800      7.352120
  H      -2.084850     -2.857608      5.686645
  H      -4.673626     -2.699856      6.946166
  H      -4.420004     -5.627373      6.745416
  H      -3.223001     -6.915603      6.490077
  H      -3.049541     -5.805724      7.868114
  N      -6.105523     -2.433949      2.403377
  H      -6.140779     -1.896436      3.274864
  H      -7.073419     -2.616323      2.103937
  H      -5.650955     -1.851243      1.698117
  N      -4.780500     -3.083553      4.972904
  N      -4.117629     -2.904049      6.118321
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5658558-DcYz/orca E -5771.551221064515
  N      -3.264260     -3.007454      2.206423
  C      -3.165238     -3.614115      0.878949
  C      -2.853099     -5.102711      0.979635
  N      -3.790987     -5.745686      1.920859
  C      -5.065661     -6.137195      1.300364
  C      -6.085689     -6.437876      2.384296
  N      -6.084448     -5.428997      3.446632
  Mo     -4.419105     -4.147411      3.497546
  N      -2.994140     -5.153446      4.493579
  C      -2.300225     -6.245319      3.805334
  C      -3.165015     -6.830621      2.699596
  H      -2.055221     -7.075648      4.490613
  H      -1.333927     -5.904497      3.379983
  H      -3.966838     -7.426463      3.152069
  H      -2.571588     -7.496334      2.044249
  H      -7.067891     -6.522818      1.888381
  H      -5.884699     -7.452016      2.786219
  H      -5.399607     -5.288805      0.684210
  H      -4.941571     -7.015404      0.633570
  H      -2.369854     -3.157265      0.269214
  H      -4.102782     -3.474703      0.296795
  H      -1.839547     -5.217038      1.388971
  H      -2.886581     -5.605462     -0.006822
  C       1.413883      0.051010      4.721060
  C       0.121644     -0.543925      4.158629
  C       0.258989     -1.384460      2.866274
  C       0.601061     -0.480243      1.673047
  C       1.405158     -2.403091      3.029063
  C      -1.007409     -2.254441      2.617827
  C      -2.469455     -1.756649      2.372071
  C      -3.027938     -0.947963      3.547214
  C      -2.592204     -0.845195      1.128459
  C      -9.430604     -3.536917      0.870249
  C      -8.805403     -4.650690      1.711873
  C      -9.400760     -4.868639      3.124005
  C      -9.520366     -3.538579      3.883292
  C     -10.820856     -5.450843      2.981109
  C      -8.581267     -5.940024      3.897306
  C      -7.128327     -5.747923      4.464883
  C      -6.794099     -7.103629      5.147380
  C      -7.140583     -4.714814      5.595214
  C       1.413525     -2.824449      8.078575
  C       0.297902     -3.290648      7.140332
  C      -0.075366     -4.796319      7.194992
  C      -0.638215     -5.165368      8.574759
  C       1.208555     -5.622941      6.973241
  C      -1.008826     -5.199938      6.005894
  C      -2.547998     -4.928044      5.907637
  C      -2.781925     -3.454703      6.292490
  C      -3.351930     -5.868605      6.816198
  H       1.932426      0.680864      3.982479
  H       1.192344      0.685069      5.592293
  H       2.118530     -0.724749      5.052123
  H      -0.349622     -1.173390      4.931791
  H      -0.582536      0.279203      3.967026
  H       0.642418     -1.063079      0.739795
  H      -0.136541      0.321763      1.538539
  H       1.585219     -0.008015      1.810997
  H       1.244846     -3.041616      3.911410
  H       2.379763     -1.906739      3.139203
  H       1.460849     -3.058307      2.146462
  H      -0.766552     -2.893912      1.750028
  H      -1.091469     -2.942032      3.476943
  H      -4.102453     -0.775444      3.398582
  H      -2.533074      0.028758      3.608477
  H      -2.912838     -1.457429      4.506938
  H      -3.650806     -0.744643      0.843066
  H      -2.213679      0.160310      1.353711
  H      -2.035996     -1.213308      0.256532
  H      -8.973505     -3.511249     -0.130166
  H     -10.512648     -3.676267      0.731249
  H      -9.284111     -2.544269      1.322713
  H      -7.727413     -4.467902      1.826724
  H      -8.897491     -5.602109      1.160633
  H     -10.273692     -2.892196      3.409794
  H      -9.836945     -3.711773      4.922082
  H      -8.573634     -2.985214      3.912653
  H     -11.283122     -5.594776      3.969604
  H     -10.796535     -6.427106      2.472492
  H     -11.474066     -4.780922      2.402876
  H      -8.583142     -6.846421      3.267850
  H      -9.184232     -6.215419      4.779941
  H      -5.752847     -7.090957      5.498734
  H      -6.927667     -7.960486      4.472244
  H      -7.451737     -7.264256      6.014534
  H      -8.009780     -4.896030      6.244213
  H      -6.232065     -4.805321      6.203404
  H      -7.169540     -3.686407      5.227785
  H       1.186132     -3.043823      9.132184
  H       2.381961     -3.285917      7.840883
  H       1.541901     -1.735357      7.992615
  H       0.586961     -3.053388      6.103072
  H      -0.592506     -2.682621      7.347790
  H      -0.925746     -6.226421      8.611063
  H      -1.519302     -4.565154      8.844146
  H       0.120459     -5.004167      9.354626
  H       0.981825     -6.699492      6.987175
  H       1.955310     -5.429609      7.755420
  H       1.664530     -5.385241      5.999144
  H      -0.885679     -6.287723      5.899602
  H      -0.552553     -4.756211      5.105423
  H      -2.518738     -3.311232      7.348697
  H      -2.080861     -2.857441      5.681515
  H      -4.667796     -2.693582      6.942997
  H      -4.419125     -5.622835      6.744551
  H      -3.223327     -6.912729      6.492929
  H      -3.049960     -5.800257      7.869211
  N      -6.107321     -2.433718      2.403047
  H      -6.162001     -1.912373      3.283210
  H      -7.067980     -2.609554      2.077713
  H      -5.634158     -1.839850      1.719749
  N      -4.776926     -3.084498      4.970535
  N      -4.113224     -2.901914      6.115035
