109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.182813725087
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  H      -5.207023     -2.259268      5.904948
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.218694818629
  N      -3.636481     -3.723831      1.910856
  C      -3.512735     -4.853533      1.013483
  C      -2.856687     -6.049288      1.718758
  N      -3.586261     -6.300782      2.968706
  C      -4.851378     -7.011456      2.715108
  C      -5.858902     -6.595378      3.784428
  N      -5.906920     -5.144875      3.828572
  Mo     -4.077490     -4.340705      3.854660
  N      -2.989106     -5.158467      5.394531
  C      -2.007545     -6.052022      4.819790
  C      -2.754745     -7.042934      3.927699
  H      -1.443677     -6.630573      5.563115
  H      -1.251509     -5.509156      4.217129
  H      -3.411856     -7.629791      4.578767
  H      -2.068662     -7.731787      3.407935
  H      -6.823993     -7.065426      3.560967
  H      -5.519956     -6.999320      4.759625
  H      -5.241475     -6.692146      1.744625
  H      -4.696078     -8.102505      2.692032
  H      -2.936547     -4.638199      0.105988
  H      -4.520243     -5.151912      0.678624
  H      -1.823112     -5.783384      1.972231
  H      -2.839504     -6.946102      1.073037
  C       1.235568     -1.721787      2.793192
  N      -0.047668     -1.053114      2.958347
  C      -0.985803     -1.779522      3.806344
  C      -1.699081     -2.941260      3.108794
  C      -2.605778     -2.677921      1.865364
  C      -1.707204     -2.599940      0.608862
  C      -2.424609     -2.175095     -0.677595
  C      -3.169596     -0.856258     -0.479040
  C      -4.114102     -0.994410      0.712168
  C      -3.319608     -1.310357      1.978814
  C     -10.439459     -5.841353      6.181441
  N      -9.167512     -6.402565      5.753102
  C      -8.007439     -5.603566      6.144703
  C      -7.770399     -4.339968      5.303431
  C      -7.236045     -4.510451      3.841879
  C      -8.313382     -5.255071      3.014186
  C      -8.027224     -5.339805      1.510724
  C      -7.477836     -4.011977      0.963419
  C      -7.848914     -2.869922      1.904936
  C      -7.115803     -3.069505      3.232932
  C      -3.623609     -0.776760      8.606753
  N      -3.041428     -1.658759      7.605089
  C      -2.216265     -2.728269      8.171387
  C      -1.898215     -3.756782      7.085660
  C      -2.917477     -4.930997      6.850406
  C      -2.416302     -6.185254      7.616762
  C      -2.553859     -6.080598      9.139140
  C      -3.990830     -5.764452      9.589684
  C      -4.910097     -5.625245      8.380830
  C      -4.358591     -4.617308      7.369219
  H       1.736575     -1.946444      3.753530
  H       1.893797     -1.087239      2.192604
  H       1.087663     -2.665102      2.258008
  H       0.108193     -0.130312      3.360221
  H      -0.465285     -2.191760      4.696376
  H      -1.734614     -1.064035      4.165884
  H      -0.954315     -3.696433      2.826644
  H      -2.396455     -3.380485      3.852095
  H      -1.183971     -3.553418      0.449856
  H      -0.945522     -1.848059      0.843013
  H      -1.682435     -2.077503     -1.481301
  H      -3.151175     -2.936182     -0.988258
  H      -3.729172     -0.600453     -1.387851
  H      -2.450334     -0.048914     -0.284694
  H      -4.686710     -0.069527      0.856641
  H      -4.822869     -1.812988      0.528646
  H      -4.007268     -1.344192      2.831710
  H      -2.575821     -0.521634      2.138408
  H     -10.484583     -5.640140      7.269135
  H     -10.618232     -4.898674      5.654708
  H     -11.242901     -6.536004      5.918973
  H      -9.070349     -7.335916      6.150006
  H      -8.102984     -5.280252      7.202450
  H      -7.121156     -6.241509      6.074423
  H      -7.030363     -3.737942      5.853620
  H      -8.702001     -3.762752      5.258975
  H      -8.498494     -6.248355      3.427110
  H      -9.245332     -4.698651      3.159449
  H      -8.966800     -5.592723      1.002119
  H      -7.322358     -6.153292      1.303623
  H      -7.855270     -3.827520     -0.049913
  H      -6.382586     -4.047535      0.916464
  H      -8.937599     -2.829358      2.045347
  H      -7.538899     -1.910449      1.472471
  H      -6.049506     -2.921041      3.040203
  H      -7.456091     -2.318244      3.954440
  H      -4.321773     -1.363455      9.216614
  H      -4.184967      0.015506      8.102274
  H      -2.878552     -0.311089      9.276763
  H      -2.454378     -1.110446      6.970966
  H      -2.773490     -3.184256      8.997335
  H      -1.274587     -2.329564      8.597358
  H      -1.816631     -3.212631      6.137874
  H      -0.911910     -4.196557      7.283407
  H      -1.354078     -6.356333      7.403075
  H      -2.970082     -7.059614      7.253008
  H      -2.223191     -7.031754      9.573444
  H      -1.863680     -5.310290      9.502068
  H      -4.369246     -6.552191     10.252480
  H      -4.010572     -4.828227     10.162026
  H      -5.899784     -5.288506      8.712616
  H      -5.045578     -6.603390      7.903411
  H      -4.403709     -3.624480      7.820733
  H      -4.995452     -4.626414      6.487199
  N      -4.802252     -2.871529      5.099589
  H      -5.153268     -2.143184      5.720813
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.246154707810
  N      -3.638375     -3.731466      1.915920
  C      -3.515815     -4.864096      1.002626
  C      -2.856385     -6.061662      1.695089
  N      -3.588873     -6.320862      2.956664
  C      -4.864528     -7.034351      2.704414
  C      -5.864682     -6.615046      3.775729
  N      -5.906363     -5.152454      3.815483
  Mo     -4.082001     -4.342389      3.854623
  N      -2.992721     -5.168213      5.386963
  C      -2.004714     -6.074082      4.806418
  C      -2.749258     -7.069170      3.921336
  H      -1.439195     -6.650769      5.550244
  H      -1.248047     -5.532753      4.201137
  H      -3.407717     -7.657753      4.573998
  H      -2.065570     -7.760650      3.396783
  H      -6.833789     -7.080902      3.551942
  H      -5.531766     -7.020559      4.753768
  H      -5.256109     -6.712542      1.731734
  H      -4.708800     -8.127439      2.678216
  H      -2.941679     -4.638552      0.093267
  H      -4.525848     -5.160549      0.664407
  H      -1.820195     -5.796788      1.950464
  H      -2.838783     -6.959286      1.046224
  C       1.254243     -1.697823      2.804859
  N      -0.033710     -1.030938      2.976535
  C      -0.972715     -1.771243      3.816930
  C      -1.682786     -2.930182      3.113002
  C      -2.598464     -2.672631      1.873516
  C      -1.714298     -2.603459      0.607857
  C      -2.445772     -2.176253     -0.673674
  C      -3.186212     -0.850241     -0.467586
  C      -4.118571     -0.981700      0.738445
  C      -3.312430     -1.303492      1.999732
  C     -10.434123     -5.814081      6.208404
  N      -9.166559     -6.391341      5.774095
  C      -7.997054     -5.584856      6.145737
  C      -7.767433     -4.331486      5.285701
  C      -7.246836     -4.507825      3.822267
  C      -8.314175     -5.266671      2.992108
  C      -8.027574     -5.355765      1.486029
  C      -7.492860     -4.020945      0.928920
  C      -7.879820     -2.877644      1.870012
  C      -7.142769     -3.060994      3.202320
  C      -3.636821     -0.785288      8.635603
  N      -3.050163     -1.658616      7.626427
  C      -2.215845     -2.728975      8.182782
  C      -1.898184     -3.756691      7.092059
  C      -2.918485     -4.932412      6.860269
  C      -2.413566     -6.186627      7.626251
  C      -2.542720     -6.077141      9.151817
  C      -3.980631     -5.758284      9.613940
  C      -4.908271     -5.620321      8.408645
  C      -4.362636     -4.614056      7.387651
  H       1.756394     -1.938682      3.765612
  H       1.919383     -1.055156      2.212344
  H       1.112018     -2.638385      2.253299
  H       0.114968     -0.111322      3.393469
  H      -0.454415     -2.192576      4.706720
  H      -1.727686     -1.060713      4.183228
  H      -0.939135     -3.691117      2.827678
  H      -2.372659     -3.365365      3.865053
  H      -1.193555     -3.563255      0.448303
  H      -0.943178     -1.852351      0.835174
  H      -1.710732     -2.084786     -1.489597
  H      -3.181615     -2.938206     -0.976575
  H      -3.756229     -0.590921     -1.373971
  H      -2.458225     -0.041849     -0.282883
  H      -4.690616     -0.053172      0.891054
  H      -4.835568     -1.799701      0.559511
  H      -3.990530     -1.339015      2.867037
  H      -2.561731     -0.514156      2.157453
  H     -10.468605     -5.593280      7.297268
  H     -10.618245     -4.873670      5.669345
  H     -11.251014     -6.507521      5.965728
  H      -9.071236     -7.321696      6.184107
  H      -8.080186     -5.244579      7.202492
  H      -7.108722     -6.228482      6.078800
  H      -7.017899     -3.717953      5.819906
  H      -8.703418     -3.751517      5.242655
  H      -8.494867     -6.261774      3.412749
  H      -9.253970     -4.715233      3.136260
  H      -8.967568     -5.621834      0.977135
  H      -7.313878     -6.168226      1.281009
  H      -7.872935     -3.845643     -0.089092
  H      -6.393024     -4.044254      0.878474
  H      -8.974021     -2.851259      2.009164
  H      -7.583533     -1.910672      1.434249
  H      -6.082779     -2.888273      3.004899
  H      -7.487463     -2.312565      3.929021
  H      -4.336129     -1.384803      9.241049
  H      -4.208807      0.010269      8.138066
  H      -2.897583     -0.313172      9.317164
  H      -2.467958     -1.106790      6.988061
  H      -2.770013     -3.190833      9.013647
  H      -1.271065     -2.329805      8.610989
  H      -1.819400     -3.209723      6.144101
  H      -0.906116     -4.197962      7.285262
  H      -1.349333     -6.359048      7.408148
  H      -2.970388     -7.065911      7.264735
  H      -2.206201     -7.029344      9.588266
  H      -1.846231     -5.303420      9.509477
  H      -4.355179     -6.545591     10.286254
  H      -3.996453     -4.816914     10.186290
  H      -5.900443     -5.281484      8.745220
  H      -5.047986     -6.604619      7.933920
  H      -4.403267     -3.614071      7.832866
  H      -5.009790     -4.618490      6.511111
  N      -4.726324     -2.901149      4.983046
  H      -5.042239     -2.142955      5.586938
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.263563641069
  N      -3.637757     -3.737109      1.933903
  C      -3.517134     -4.868295      1.007772
  C      -2.860952     -6.072464      1.684872
  N      -3.595389     -6.341516      2.949742
  C      -4.876146     -7.053099      2.697538
  C      -5.870365     -6.630222      3.770585
  N      -5.905599     -5.161922      3.807460
  Mo     -4.088587     -4.343596      3.864794
  N      -3.000162     -5.186323      5.383928
  C      -2.010258     -6.097315      4.799744
  C      -2.752610     -7.094526      3.916518
  H      -1.444496     -6.671456      5.546090
  H      -1.253533     -5.555610      4.194807
  H      -3.413817     -7.684832      4.565952
  H      -2.071758     -7.786156      3.387478
  H      -6.842883     -7.088833      3.545862
  H      -5.545204     -7.036663      4.750302
  H      -5.265762     -6.727877      1.724197
  H      -4.720879     -8.146770      2.667267
  H      -2.944411     -4.631600      0.099816
  H      -4.528195     -5.157464      0.665272
  H      -1.824029     -5.812743      1.945348
  H      -2.844313     -6.967697      1.031889
  C       1.260366     -1.671231      2.809513
  N      -0.028573     -1.007440      2.986468
  C      -0.961839     -1.755970      3.829390
  C      -1.667399     -2.918399      3.128482
  C      -2.593359     -2.668775      1.894154
  C      -1.725624     -2.608296      0.619421
  C      -2.471789     -2.182115     -0.654880
  C      -3.208589     -0.853111     -0.443281
  C      -4.126855     -0.977056      0.775471
  C      -3.308856     -1.301487      2.028653
  C     -10.416438     -5.771333      6.226112
  N      -9.157593     -6.365059      5.786097
  C      -7.979484     -5.560743      6.142700
  C      -7.754645     -4.317883      5.269539
  C      -7.247999     -4.504063      3.807382
  C      -8.311621     -5.269145      2.980652
  C      -8.024674     -5.366817      1.474830
  C      -7.492382     -4.033746      0.906992
  C      -7.882101     -2.885585      1.842046
  C      -7.144513     -3.059732      3.176099
  C      -3.653849     -0.783511      8.642176
  N      -3.076100     -1.654253      7.625774
  C      -2.231791     -2.721585      8.174466
  C      -1.918972     -3.757079      7.087621
  C      -2.930396     -4.941343      6.861950
  C      -2.408162     -6.186914      7.625406
  C      -2.528530     -6.072239      9.152040
  C      -3.969461     -5.767396      9.622264
  C      -4.905714     -5.644081      8.420733
  C      -4.377014     -4.635998      7.392366
  H       1.766123     -1.918781      3.767986
  H       1.926584     -1.026505      2.218519
  H       1.120909     -2.610180      2.252162
  H       0.115573     -0.089385      3.408806
  H      -0.441961     -2.177417      4.718879
  H      -1.720520     -1.050438      4.200114
  H      -0.926525     -3.683668      2.843125
  H      -2.346623     -3.348437      3.894539
  H      -1.207487     -3.570642      0.460606
  H      -0.947846     -1.858316      0.836136
  H      -1.747094     -2.096398     -1.481691
  H      -3.213291     -2.944050     -0.947314
  H      -3.788187     -0.593464     -1.344543
  H      -2.475388     -0.044873     -0.270863
  H      -4.697758     -0.047541      0.933511
  H      -4.849428     -1.793255      0.604236
  H      -3.973704     -1.338025      2.907275
  H      -2.554831     -0.512573      2.181495
  H     -10.440402     -5.536748      7.313564
  H     -10.600701     -4.833731      5.679979
  H     -11.244937     -6.458129      5.999370
  H      -9.067440     -7.291916      6.204924
  H      -8.049585     -5.209695      7.197419
  H      -7.094332     -6.210918      6.077811
  H      -6.997946     -3.699171      5.787248
  H      -8.689151     -3.732411      5.229611
  H      -8.496395     -6.261385      3.408837
  H      -9.252336     -4.716060      3.123824
  H      -8.964913     -5.638412      0.967491
  H      -7.311103     -6.181624      1.273580
  H      -7.871791     -3.866067     -0.113300
  H      -6.391567     -4.056089      0.854165
  H      -8.977664     -2.861022      1.979132
  H      -7.589723     -1.918092      1.402351
  H      -6.086079     -2.876608      2.975711
  H      -7.486060     -2.310040      3.904428
  H      -4.347128     -1.385049      9.254375
  H      -4.236185      0.012040      8.154173
  H      -2.912657     -0.306887      9.320812
  H      -2.505365     -1.103894      6.976408
  H      -2.777050     -3.179817      9.014695
  H      -1.283402     -2.319768      8.594179
  H      -1.847703     -3.213505      6.136557
  H      -0.922379     -4.192311      7.277365
  H      -1.342874     -6.348441      7.400191
  H      -2.956390     -7.075045      7.269030
  H      -2.176087     -7.018317      9.591403
  H      -1.837183     -5.289170      9.502815
  H      -4.329885     -6.555425     10.302759
  H      -3.993176     -4.822877     10.191288
  H      -5.902106     -5.315920      8.759097
  H      -5.037290     -6.633452      7.951310
  H      -4.425930     -3.631453      7.829138
  H      -5.032685     -4.644565      6.519596
  N      -4.652779     -2.939736      4.879055
  H      -4.925797     -2.153162      5.464649
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.271617501174
  N      -3.618695     -3.748972      1.959368
  C      -3.505150     -4.870920      1.018204
  C      -2.867324     -6.091711      1.674875
  N      -3.605329     -6.373768      2.935792
  C      -4.890518     -7.075700      2.684164
  C      -5.877605     -6.643856      3.759421
  N      -5.903778     -5.174867      3.791506
  Mo     -4.091341     -4.350879      3.879062
  N      -3.008414     -5.230056      5.379971
  C      -2.021486     -6.138919      4.787924
  C      -2.763608     -7.132994      3.900539
  H      -1.454920     -6.712404      5.533571
  H      -1.265115     -5.595101      4.183944
  H      -3.428310     -7.726307      4.543478
  H      -2.086649     -7.822652      3.363784
  H      -6.855774     -7.090139      3.535352
  H      -5.560872     -7.052435      4.740166
  H      -5.276247     -6.747123      1.710347
  H      -4.740208     -8.170310      2.650944
  H      -2.930374     -4.622623      0.115094
  H      -4.517874     -5.141936      0.666818
  H      -1.829108     -5.847755      1.945587
  H      -2.856867     -6.980019      1.012411
  C       1.266752     -1.641128      2.806343
  N      -0.020402     -0.980812      2.997720
  C      -0.941191     -1.737579      3.849323
  C      -1.640802     -2.907505      3.155417
  C      -2.583184     -2.665586      1.929862
  C      -1.736501     -2.599653      0.643297
  C      -2.504853     -2.174535     -0.617659
  C      -3.251527     -0.853968     -0.392948
  C      -4.150422     -0.982128      0.839423
  C      -3.314653     -1.309271      2.078750
  C     -10.383140     -5.704695      6.251074
  N      -9.136505     -6.318723      5.806487
  C      -7.947493     -5.520566      6.138587
  C      -7.728083     -4.292678      5.247125
  C      -7.240450     -4.498973      3.785413
  C      -8.308206     -5.269784      2.973251
  C      -8.025820     -5.385661      1.468234
  C      -7.489462     -4.062681      0.879571
  C      -7.867535     -2.900969      1.800190
  C      -7.128080     -3.065829      3.133329
  C      -3.677638     -0.780833      8.634875
  N      -3.126696     -1.657582      7.609119
  C      -2.264616     -2.716353      8.146726
  C      -1.956045     -3.764273      7.069425
  C      -2.947396     -4.967543      6.853039
  C      -2.397952     -6.189761      7.629701
  C      -2.515422     -6.048902      9.154220
  C      -3.963366     -5.766059      9.621569
  C      -4.904933     -5.684490      8.419842
  C      -4.398273     -4.684736      7.374555
  H       1.780846     -1.897792      3.757893
  H       1.929466     -0.993625      2.214809
  H       1.124904     -2.575534      2.242390
  H       0.124576     -0.064954      3.424131
  H      -0.415214     -2.154607      4.737304
  H      -1.703020     -1.039258      4.227008
  H      -0.903769     -3.676403      2.870755
  H      -2.303895     -3.335039      3.940638
  H      -1.213346     -3.557642      0.478375
  H      -0.957864     -1.846847      0.849571
  H      -1.795716     -2.083284     -1.456937
  H      -3.243565     -2.941887     -0.901126
  H      -3.844346     -0.595934     -1.285620
  H      -2.522173     -0.039795     -0.232622
  H      -4.726153     -0.057409      1.006951
  H      -4.873967     -1.799691      0.676290
  H      -3.960366     -1.356829      2.970159
  H      -2.566434     -0.514329      2.228395
  H     -10.391819     -5.448369      7.333722
  H     -10.567440     -4.775492      5.691319
  H     -11.222758     -6.385156      6.048313
  H      -9.052017     -7.238874      6.239991
  H      -7.998051     -5.156182      7.189783
  H      -7.068809     -6.179186      6.075104
  H      -6.963126     -3.669566      5.742202
  H      -8.656933     -3.697710      5.212939
  H      -8.504992     -6.253391      3.415385
  H      -9.244803     -4.708533      3.115330
  H      -8.968621     -5.660900      0.967935
  H      -7.319124     -6.207129      1.272404
  H      -7.869740     -3.907242     -0.141971
  H      -6.389079     -4.091859      0.820179
  H      -8.962253     -2.866371      1.938495
  H      -7.572552     -1.939409      1.349860
  H      -6.069520     -2.880505      2.929140
  H      -7.458844     -2.306801      3.857530
  H      -4.354607     -1.373967      9.271549
  H      -4.274190      0.012122      8.160282
  H      -2.921006     -0.299254      9.292007
  H      -2.580625     -1.112755      6.935892
  H      -2.791299     -3.167097      9.002792
  H      -1.312471     -2.306358      8.548772
  H      -1.896009     -3.229137      6.112730
  H      -0.952768     -4.183788      7.256373
  H      -1.331255     -6.333593      7.401150
  H      -2.927422     -7.095490      7.290682
  H      -2.139097     -6.976697      9.612083
  H      -1.839549     -5.245879      9.489159
  H      -4.303884     -6.546482     10.320138
  H      -4.006805     -4.811635     10.172323
  H      -5.909842     -5.375036      8.750248
  H      -5.015185     -6.684900      7.969157
  H      -4.467131     -3.671638      7.790231
  H      -5.058433     -4.710809      6.502439
  N      -4.590224     -2.947918      4.827295
  H      -4.814049     -2.136742      5.400281
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.277670054250
  N      -3.591239     -3.768117      1.984699
  C      -3.483346     -4.877690      1.030527
  C      -2.868826     -6.116064      1.669465
  N      -3.614133     -6.411646      2.920592
  C      -4.902364     -7.101420      2.666494
  C      -5.885180     -6.660178      3.741881
  N      -5.901737     -5.193022      3.770822
  Mo     -4.093594     -4.364247      3.891215
  N      -3.019356     -5.281646      5.375838
  C      -2.036198     -6.185659      4.779492
  C      -2.777184     -7.175272      3.885332
  H      -1.470021     -6.758575      5.526365
  H      -1.278840     -5.640917      4.176747
  H      -3.446420     -7.771246      4.520693
  H      -2.101745     -7.862765      3.343963
  H      -6.869078     -7.093567      3.518111
  H      -5.576243     -7.072452      4.722819
  H      -5.282059     -6.770275      1.691171
  H      -4.759163     -8.197076      2.632015
  H      -2.902670     -4.619771      0.134435
  H      -4.496923     -5.129429      0.667294
  H      -1.830048     -5.890242      1.953673
  H      -2.863921     -6.995488      0.995623
  C       1.265811     -1.602352      2.794555
  N      -0.020731     -0.949374      3.004782
  C      -0.924342     -1.716179      3.866779
  C      -1.615065     -2.897553      3.183404
  C      -2.573622     -2.665639      1.967398
  C      -1.745399     -2.585772      0.670388
  C      -2.535851     -2.164162     -0.577016
  C      -3.300180     -0.857997     -0.338422
  C      -4.180524     -0.996671      0.905198
  C      -3.327308     -1.324109      2.130370
  C     -10.349854     -5.633330      6.274061
  N      -9.115894     -6.268464      5.826710
  C      -7.915167     -5.479773      6.132499
  C      -7.696475     -4.266644      5.224158
  C      -7.228142     -4.496018      3.762451
  C      -8.307965     -5.264018      2.966682
  C      -8.032576     -5.400083      1.462683
  C      -7.480887     -4.092893      0.853843
  C      -7.834416     -2.914078      1.759621
  C      -7.094889     -3.076923      3.091473
  C      -3.699575     -0.781860      8.625551
  N      -3.181959     -1.667531      7.590691
  C      -2.302515     -2.717596      8.114740
  C      -1.995738     -3.774316      7.045533
  C      -2.965823     -4.997384      6.839072
  C      -2.389256     -6.195047      7.631042
  C      -2.502348     -6.024056      9.152357
  C      -3.955069     -5.758792      9.618327
  C      -4.903887     -5.719832      8.419690
  C      -4.418402     -4.733379      7.354310
  H       1.790962     -1.867608      3.737289
  H       1.920855     -0.948789      2.201940
  H       1.121873     -2.531387      2.223150
  H       0.125214     -0.035429      3.434759
  H      -0.388999     -2.124490      4.753164
  H      -1.691026     -1.027366      4.251316
  H      -0.879517     -3.667874      2.900611
  H      -2.258345     -3.324585      3.988693
  H      -1.211763     -3.535639      0.497419
  H      -0.970745     -1.826579      0.868584
  H      -1.841874     -2.061144     -1.426966
  H      -3.266008     -2.941000     -0.854614
  H      -3.905835     -0.603865     -1.222956
  H      -2.580510     -0.033709     -0.187643
  H      -4.764209     -0.079236      1.082207
  H      -4.901920     -1.817632      0.749276
  H      -3.954046     -1.386012      3.032977
  H      -2.589484     -0.519405      2.278462
  H     -10.342141     -5.353224      7.350414
  H     -10.533798     -4.714568      5.698161
  H     -11.199271     -6.308030      6.097005
  H      -9.036570     -7.180839      6.276736
  H      -7.944588     -5.103405      7.180151
  H      -7.045461     -6.149389      6.069184
  H      -6.920746     -3.643088      5.697447
  H      -8.616388     -3.657972      5.196406
  H      -8.524821     -6.236674      3.422716
  H      -9.235357     -4.686950      3.107690
  H      -8.980392     -5.670717      0.969979
  H      -7.339893     -6.233640      1.271534
  H      -7.861383     -3.946499     -0.168482
  H      -6.381648     -4.139378      0.787325
  H      -8.927435     -2.857882      1.899895
  H      -7.527261     -1.962117      1.298278
  H      -6.033641     -2.899770      2.886011
  H      -7.408823     -2.305140      3.809968
  H      -4.358224     -1.362722      9.290367
  H      -4.308038      0.009847      8.165178
  H      -2.922305     -0.298504      9.255693
  H      -2.662892     -1.129021      6.892402
  H      -2.809670     -3.162713      8.985280
  H      -1.347256     -2.299009      8.499376
  H      -1.947046     -3.246228      6.084364
  H      -0.985494     -4.176431      7.228819
  H      -1.322363     -6.324133      7.396003
  H      -2.902055     -7.117569      7.313980
  H      -2.104238     -6.931982      9.630488
  H      -1.840628     -5.202458      9.468274
  H      -4.276749     -6.527791     10.337294
  H      -4.014886     -4.793721     10.147847
  H      -5.914966     -5.426601      8.744507
  H      -4.996454     -6.731089      7.990139
  H      -4.503747     -3.711367      7.746675
  H      -5.083811     -4.777172      6.485470
  N      -4.554786     -2.927466      4.816165
  H      -4.736891     -2.099541      5.381183
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.281909242860
  N      -3.562773     -3.784664      2.017196
  C      -3.461543     -4.878643      1.048913
  C      -2.871630     -6.135679      1.669612
  N      -3.626963     -6.447600      2.906166
  C      -4.918835     -7.121131      2.646055
  C      -5.898600     -6.673818      3.722046
  N      -5.901373     -5.209454      3.755493
  Mo     -4.097971     -4.378265      3.906690
  N      -3.030984     -5.334019      5.372274
  C      -2.053784     -6.234071      4.773249
  C      -2.796740     -7.216182      3.871619
  H      -1.489198     -6.809049      5.521139
  H      -1.294257     -5.690617      4.170916
  H      -3.471233     -7.814154      4.499543
  H      -2.121551     -7.902414      3.328309
  H      -6.889649     -7.091817      3.497242
  H      -5.596215     -7.094839      4.700865
  H      -5.291836     -6.783735      1.669875
  H      -4.787078     -8.218160      2.607755
  H      -2.872574     -4.612557      0.160974
  H      -4.476279     -5.110672      0.673323
  H      -1.832403     -5.930075      1.968182
  H      -2.872338     -7.002344      0.979838
  C       1.266001     -1.560234      2.770908
  N      -0.019943     -0.914731      3.004285
  C      -0.904126     -1.690349      3.878137
  C      -1.590822     -2.884819      3.212583
  C      -2.562958     -2.663518      2.006823
  C      -1.746989     -2.570491      0.701821
  C      -2.552993     -2.155361     -0.536641
  C      -3.333135     -0.862070     -0.290359
  C      -4.199815     -1.008866      0.960519
  C      -3.334124     -1.333321      2.175672
  C     -10.332454     -5.585436      6.282656
  N      -9.101956     -6.231861      5.843150
  C      -7.897222     -5.443919      6.130378
  C      -7.678744     -4.243726      5.207394
  C      -7.220291     -4.493473      3.747121
  C      -8.307938     -5.260849      2.963381
  C      -8.035012     -5.414265      1.461253
  C      -7.473202     -4.119270      0.837332
  C      -7.811176     -2.927514      1.730267
  C      -7.073083     -3.086232      3.062171
  C      -3.714243     -0.781968      8.601754
  N      -3.230444     -1.682688      7.564465
  C      -2.336946     -2.722686      8.080229
  C      -2.028070     -3.784870      7.018638
  C      -2.978633     -5.026266      6.825605
  C      -2.381308     -6.204012      7.633307
  C      -2.488226     -6.007018      9.151493
  C      -3.941940     -5.749806      9.618973
  C      -4.898992     -5.743121      8.426523
  C      -4.430352     -4.771994      7.341228
  H       1.804925     -1.833560      3.703412
  H       1.911183     -0.899290      2.175767
  H       1.118305     -2.484104      2.192168
  H       0.129016     -0.002377      3.437256
  H      -0.355458     -2.087752      4.761717
  H      -1.674175     -1.009654      4.270085
  H      -0.856297     -3.656544      2.930936
  H      -2.208010     -3.309797      4.040076
  H      -1.202544     -3.512898      0.523941
  H      -0.977247     -1.804590      0.893272
  H      -1.869754     -2.042151     -1.393840
  H      -3.274083     -2.941885     -0.810819
  H      -3.947871     -0.613320     -1.170095
  H      -2.623196     -0.027768     -0.146851
  H      -4.789246     -0.096343      1.142777
  H      -4.920237     -1.832024      0.810678
  H      -3.945587     -1.403688      3.086849
  H      -2.604476     -0.520212      2.320713
  H     -10.318293     -5.280226      7.351993
  H     -10.519342     -4.679836      5.687279
  H     -11.183922     -6.262371      6.125956
  H      -9.022566     -7.135218      6.311488
  H      -7.915743     -5.056226      7.174395
  H      -7.031682     -6.119265      6.072018
  H      -6.897011     -3.615757      5.664767
  H      -8.593235     -3.626722      5.180570
  H      -8.538937     -6.224746      3.431612
  H      -9.229474     -4.672677      3.100227
  H      -8.984993     -5.684141      0.972144
  H      -7.350251     -6.255690      1.276498
  H      -7.852555     -3.982013     -0.186656
  H      -6.374406     -4.176529      0.767416
  H      -8.903417     -2.856182      1.870558
  H      -7.495490     -1.982889      1.260183
  H      -6.010972     -2.912192      2.858927
  H      -7.377109     -2.304612      3.774740
  H      -4.356262     -1.346910      9.295594
  H      -4.330615      0.008504      8.150158
  H      -2.915271     -0.297025      9.202906
  H      -2.734607     -1.153706      6.841848
  H      -2.827569     -3.163176      8.962808
  H      -1.379778     -2.293939      8.449728
  H      -1.991950     -3.262511      6.053724
  H      -1.010436     -4.169336      7.197455
  H      -1.315496     -6.325758      7.389113
  H      -2.884610     -7.139196      7.338589
  H      -2.075936     -6.899399      9.646588
  H      -1.834806     -5.172807      9.450141
  H      -4.250299     -6.507123     10.355739
  H      -4.009873     -4.775636     10.130604
  H      -5.912632     -5.459439      8.750901
  H      -4.982341     -6.763325      8.015580
  H      -4.524243     -3.741458      7.711446
  H      -5.102559     -4.831506      6.479228
  N      -4.528770     -2.907638      4.822211
  H      -4.668675     -2.069966      5.384931
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.288397991363
  N      -3.528300     -3.803207      2.040541
  C      -3.426909     -4.885535      1.062189
  C      -2.862060     -6.156945      1.675129
  N      -3.633815     -6.480375      2.895230
  C      -4.927415     -7.140511      2.623996
  C      -5.911268     -6.687811      3.694795
  N      -5.903302     -5.224774      3.733129
  Mo     -4.105620     -4.390321      3.912095
  N      -3.049604     -5.371634      5.369862
  C      -2.073337     -6.271300      4.777239
  C      -2.814736     -7.249229      3.868895
  H      -1.515274     -6.847923      5.529721
  H      -1.307727     -5.731842      4.177964
  H      -3.496854     -7.846185      4.489727
  H      -2.135552     -7.937110      3.332318
  H      -6.905946     -7.095659      3.467618
  H      -5.614770     -7.114713      4.672813
  H      -5.289895     -6.800233      1.644543
  H      -4.806310     -8.238980      2.586248
  H      -2.823654     -4.617206      0.184902
  H      -4.439773     -5.102844      0.670440
  H      -1.824113     -5.969066      1.989669
  H      -2.863889     -7.012067      0.970986
  C       1.267114     -1.513674      2.744024
  N      -0.019058     -0.873922      2.992886
  C      -0.888508     -1.654612      3.875938
  C      -1.570500     -2.864286      3.231135
  C      -2.549357     -2.660158      2.030094
  C      -1.734943     -2.556461      0.722975
  C      -2.545025     -2.154045     -0.516397
  C      -3.344403     -0.872998     -0.273891
  C      -4.208301     -1.026546      0.977194
  C      -3.339663     -1.340556      2.191918
  C     -10.312329     -5.564217      6.289792
  N      -9.085710     -6.219630      5.852682
  C      -7.876044     -5.434851      6.127981
  C      -7.660964     -4.238058      5.200960
  C      -7.218772     -4.494529      3.736826
  C      -8.321885     -5.252644      2.965478
  C      -8.064127     -5.412851      1.461816
  C      -7.494967     -4.125861      0.829256
  C      -7.809676     -2.927821      1.722113
  C      -7.064140     -3.091875      3.049051
  C      -3.707006     -0.777187      8.603871
  N      -3.254478     -1.690582      7.564203
  C      -2.361681     -2.734221      8.070613
  C      -2.053697     -3.791831      7.005079
  C      -2.994945     -5.041938      6.817235
  C      -2.386779     -6.208074      7.635418
  C      -2.487796     -5.996992      9.151715
  C      -3.940773     -5.742096      9.621859
  C      -4.903625     -5.752629      8.434567
  C      -4.446159     -4.791698      7.336099
  H       1.814325     -1.792858      3.670004
  H       1.905723     -0.846187      2.148942
  H       1.117861     -2.433641      2.159299
  H       0.132323      0.037672      3.426940
  H      -0.329697     -2.037668      4.760080
  H      -1.663569     -0.979775      4.268647
  H      -0.833248     -3.635968      2.954835
  H      -2.163266     -3.285560      4.077705
  H      -1.176582     -3.491293      0.547537
  H      -0.974335     -1.781144      0.911949
  H      -1.863464     -2.031765     -1.373851
  H      -3.253304     -2.951785     -0.792182
  H      -3.961286     -0.634365     -1.155117
  H      -2.647290     -0.027097     -0.133295
  H      -4.804906     -0.118146      1.157378
  H      -4.924837     -1.853054      0.828881
  H      -3.945489     -1.414568      3.106180
  H      -2.619884     -0.517852      2.334411
  H     -10.290832     -5.242420      7.354182
  H     -10.501253     -4.667495      5.681479
  H     -11.165917     -6.241942      6.148678
  H      -9.006983     -7.117869      6.331123
  H      -7.882755     -5.045944      7.172013
  H      -7.014071     -6.114740      6.064581
  H      -6.871959     -3.609682      5.647581
  H      -8.571941     -3.615416      5.183146
  H      -8.562860     -6.211062      3.440235
  H      -9.235487     -4.653052      3.108018
  H      -9.020496     -5.676012      0.981299
  H      -7.389436     -6.261446      1.272583
  H      -7.881811     -3.988388     -0.192021
  H      -6.397552     -4.195230      0.747444
  H      -8.899918     -2.841963      1.870832
  H      -7.487345     -1.987578      1.247823
  H      -6.002087     -2.920632      2.843202
  H      -7.356788     -2.306392      3.762441
  H      -4.347872     -1.326748      9.311224
  H      -4.315463      0.022936      8.158599
  H      -2.888905     -0.305581      9.190218
  H      -2.767277     -1.171301      6.828345
  H      -2.846927     -3.176934      8.955293
  H      -1.402329     -2.306466      8.437212
  H      -2.025262     -3.266364      6.042038
  H      -1.031901     -4.168826      7.177121
  H      -1.322736     -6.329021      7.382259
  H      -2.888285     -7.149130      7.355777
  H      -2.069162     -6.881567      9.655628
  H      -1.837297     -5.157026      9.440582
  H      -4.242309     -6.492292     10.368820
  H      -4.011156     -4.762988     10.124040
  H      -5.918219     -5.474695      8.760987
  H      -4.982121     -6.777839      8.034421
  H      -4.544158     -3.756049      7.691580
  H      -5.124211     -4.861807      6.479906
  N      -4.518001     -2.901087      4.814032
  H      -4.623507     -2.057878      5.376185
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.290309266844
  N      -3.501131     -3.806271      2.074504
  C      -3.409467     -4.874864      1.081391
  C      -2.868235     -6.163708      1.681511
  N      -3.648378     -6.498928      2.891150
  C      -4.945678     -7.144871      2.615054
  C      -5.929944     -6.689080      3.685271
  N      -5.909408     -5.226570      3.729556
  Mo     -4.115428     -4.392371      3.927679
  N      -3.064813     -5.400827      5.373537
  C      -2.090974     -6.301916      4.780759
  C      -2.836578     -7.271448      3.866394
  H      -1.539006     -6.886229      5.531594
  H      -1.319758     -5.766130      4.184846
  H      -3.523854     -7.867110      4.482883
  H      -2.156713     -7.961447      3.332972
  H      -6.928230     -7.086912      3.456030
  H      -5.636938     -7.123059      4.661472
  H      -5.302271     -6.799551      1.634841
  H      -4.837259     -8.244777      2.575808
  H      -2.794611     -4.605873      0.212572
  H      -4.423064     -5.074007      0.679061
  H      -1.829110     -5.996363      2.002925
  H      -2.877870     -7.004482      0.960087
  C       1.269669     -1.461158      2.705665
  N      -0.014772     -0.823671      2.971432
  C      -0.869076     -1.605116      3.867230
  C      -1.551322     -2.829077      3.247323
  C      -2.541948     -2.644710      2.054648
  C      -1.736044     -2.534997      0.741511
  C      -2.556747     -2.151077     -0.496244
  C      -3.375385     -0.881938     -0.257623
  C      -4.229540     -1.039655      0.999447
  C      -3.350192     -1.335977      2.210417
  C     -10.322572     -5.536166      6.269405
  N      -9.087098     -6.194735      5.862335
  C      -7.884389     -5.396949      6.131113
  C      -7.670389     -4.213255      5.187298
  C      -7.223466     -4.490007      3.727736
  C      -8.322864     -5.259833      2.963713
  C      -8.051397     -5.448740      1.465818
  C      -7.475729     -4.174228      0.813930
  C      -7.796090     -2.958846      1.681174
  C      -7.064242     -3.099389      3.018158
  C      -3.669116     -0.781550      8.609344
  N      -3.239327     -1.708072      7.571880
  C      -2.356853     -2.761026      8.076018
  C      -2.053611     -3.812761      7.003986
  C      -2.997966     -5.059985      6.818822
  C      -2.391433     -6.226516      7.640068
  C      -2.486152     -6.015070      9.156240
  C      -3.936583     -5.752063      9.629942
  C      -4.903707     -5.758638      8.446164
  C      -4.446469     -4.802707      7.343488
  H       1.825892     -1.744709      3.624982
  H       1.901595     -0.789219      2.108423
  H       1.115660     -2.378244      2.117649
  H       0.142681      0.087833      3.403553
  H      -0.297988     -1.973638      4.750317
  H      -1.646717     -0.933435      4.261130
  H      -0.811444     -3.599573      2.972300
  H      -2.117523     -3.246082      4.113038
  H      -1.165202     -3.462939      0.568188
  H      -0.984937     -1.749021      0.922280
  H      -1.880650     -2.021795     -1.357136
  H      -3.252772     -2.961385     -0.767219
  H      -3.999953     -0.658208     -1.137462
  H      -2.691976     -0.023347     -0.126303
  H      -4.832590     -0.135101      1.178546
  H      -4.941736     -1.871723      0.859695
  H      -3.947704     -1.410131      3.130111
  H      -2.640288     -0.502828      2.342559
  H     -10.311989     -5.181148      7.323352
  H     -10.513590     -4.660776      5.631284
  H     -11.168932     -6.225733      6.142923
  H      -9.006813     -7.079386      6.365380
  H      -7.898583     -4.992643      7.169243
  H      -7.018614     -6.073452      6.082599
  H      -6.886136     -3.573427      5.627440
  H      -8.583690     -3.594478      5.157338
  H      -8.568887     -6.208348      3.455892
  H      -9.236657     -4.656200      3.086852
  H      -9.002400     -5.722596      0.980607
  H      -7.373722     -6.300148      1.299776
  H      -7.853508     -4.056404     -0.213232
  H      -6.377057     -4.246132      0.741650
  H      -8.887462     -2.867311      1.818120
  H      -7.467374     -2.028173      1.192556
  H      -6.000657     -2.925903      2.822469
  H      -7.365372     -2.301707      3.714349
  H      -4.321199     -1.315151      9.318849
  H      -4.258974      0.031579      8.162907
  H      -2.837807     -0.329133      9.192494
  H      -2.749330     -1.200413      6.829582
  H      -2.846246     -3.205744      8.957147
  H      -1.395702     -2.340619      8.447581
  H      -2.027926     -3.281203      6.044398
  H      -1.031553     -4.192606      7.168581
  H      -1.330271     -6.355422      7.379107
  H      -2.901186     -7.165117      7.366361
  H      -2.071781     -6.901981      9.659660
  H      -1.830085     -5.179171      9.444508
  H      -4.240695     -6.499660     10.378602
  H      -3.999860     -4.772469     10.132427
  H      -5.916320     -5.478079      8.776552
  H      -4.987684     -6.784077      8.046937
  H      -4.538647     -3.764803      7.694033
  H      -5.129071     -4.871941      6.491048
  N      -4.510167     -2.899185      4.831233
  H      -4.580702     -2.057881      5.402196
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.292070881256
  N      -3.463313     -3.822168      2.089852
  C      -3.369236     -4.884389      1.091031
  C      -2.850165     -6.182004      1.694070
  N      -3.645859     -6.519580      2.891647
  C      -4.942260     -7.158347      2.602691
  C      -5.936979     -6.698022      3.661485
  N      -5.913802     -5.235171      3.703827
  Mo     -4.123832     -4.402846      3.922852
  N      -3.088230     -5.416296      5.377985
  C      -2.106909     -6.316600      4.795793
  C      -2.846351     -7.287182      3.878006
  H      -1.563699     -6.903279      5.550626
  H      -1.328950     -5.783000      4.206711
  H      -3.540192     -7.879126      4.490820
  H      -2.159999     -7.980895      3.357340
  H      -6.933075     -7.096421      3.427815
  H      -5.648598     -7.129661      4.640356
  H      -5.286458     -6.814543      1.617417
  H      -4.841150     -8.259384      2.569073
  H      -2.735170     -4.621143      0.234783
  H      -4.377862     -5.073895      0.671113
  H      -1.812647     -6.027823      2.026217
  H      -2.859539     -7.014700      0.963015
  C       1.273879     -1.427370      2.676293
  N      -0.010114     -0.789245      2.946333
  C      -0.857846     -1.565910      3.851617
  C      -1.536352     -2.803055      3.251716
  C      -2.530595     -2.640336      2.061766
  C      -1.725470     -2.518087      0.748606
  C      -2.548544     -2.146530     -0.491695
  C      -3.390434     -0.891853     -0.254751
  C      -4.243770     -1.063979      1.001494
  C      -3.361168     -1.345594      2.213677
  C     -10.301580     -5.534797      6.266188
  N      -9.069774     -6.202321      5.861308
  C      -7.862262     -5.408065      6.122875
  C      -7.654458     -4.220198      5.182123
  C      -7.225501     -4.493426      3.716969
  C      -8.343695     -5.247722      2.963094
  C      -8.092936     -5.437510      1.461419
  C      -7.506659     -4.170169      0.804956
  C      -7.798387     -2.950868      1.677846
  C      -7.059676     -3.101740      3.010832
  C      -3.636010     -0.776742      8.623502
  N      -3.231559     -1.715128      7.585899
  C      -2.355700     -2.777465      8.083340
  C      -2.063664     -3.821981      7.000770
  C      -3.014221     -5.063858      6.822437
  C      -2.411808     -6.229888      7.649061
  C      -2.503238     -6.016894      9.164920
  C      -3.952067     -5.746554      9.639555
  C      -4.920023     -5.751608      8.456397
  C      -4.462076     -4.800215      7.349837
  H       1.831381     -1.711207      3.594863
  H       1.904218     -0.753924      2.079012
  H       1.118657     -2.344140      2.088134
  H       0.151505      0.124208      3.372735
  H      -0.281788     -1.919169      4.738176
  H      -1.639805     -0.894416      4.238095
  H      -0.790193     -3.569809      2.980930
  H      -2.087278     -3.216334      4.125325
  H      -1.140094     -3.437375      0.575964
  H      -0.987462     -1.720457      0.931094
  H      -1.870966     -2.003273     -1.349369
  H      -3.229090     -2.967887     -0.768442
  H      -4.017475     -0.680056     -1.135880
  H      -2.723715     -0.020508     -0.122057
  H      -4.857095     -0.166234      1.181234
  H      -4.946009     -1.903602      0.860689
  H      -3.959258     -1.426520      3.132971
  H      -2.665010     -0.500467      2.344157
  H     -10.284495     -5.166351      7.315453
  H     -10.492518     -4.667714      5.616708
  H     -11.149782     -6.224467      6.152852
  H      -8.992164     -7.083735      6.370407
  H      -7.866138     -5.008455      7.162898
  H      -6.998659     -6.086799      6.061592
  H      -6.864038     -3.584725      5.618007
  H      -8.566753     -3.599549      5.163819
  H      -8.596068     -6.193332      3.457633
  H      -9.247744     -4.631669      3.096150
  H      -9.052747     -5.697819      0.986280
  H      -7.428070     -6.297042      1.286451
  H      -7.895721     -4.044665     -0.217146
  H      -6.410612     -4.259839      0.718064
  H      -8.886904     -2.842350      1.824493
  H      -7.459327     -2.025099      1.186778
  H      -5.994638     -2.935883      2.812732
  H      -7.352734     -2.302975      3.709466
  H      -4.295543     -1.296491      9.336661
  H      -4.210240      0.047651      8.177543
  H      -2.791010     -0.341885      9.200338
  H      -2.742019     -1.218434      6.835833
  H      -2.846168     -3.226707      8.961221
  H      -1.392102     -2.364514      8.457223
  H      -2.045241     -3.283742      6.044447
  H      -1.041370     -4.206892      7.151929
  H      -1.352448     -6.366364      7.384970
  H      -2.929285     -7.165554      7.379161
  H      -2.094011     -6.906488      9.667889
  H      -1.842512     -5.184420      9.453199
  H      -4.259898     -6.491742     10.389313
  H      -4.010479     -4.766104     10.141135
  H      -5.931589     -5.468254      8.788101
  H      -5.006540     -6.777475      8.058881
  H      -4.551818     -3.761078      7.696605
  H      -5.145708     -4.872678      6.498542
  N      -4.519868     -2.915268      4.830823
  H      -4.569407     -2.079631      5.412794
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.293952195407
  N      -3.430863     -3.823509      2.121052
  C      -3.346682     -4.872940      1.109034
  C      -2.848930     -6.183957      1.704570
  N      -3.651023     -6.526654      2.895395
  C      -4.948569     -7.156476      2.597951
  C      -5.948436     -6.695040      3.650787
  N      -5.921456     -5.232136      3.693620
  Mo     -4.131806     -4.410826      3.930555
  N      -3.107611     -5.434032      5.387693
  C      -2.121496     -6.330995      4.805223
  C      -2.859130     -7.296497      3.882594
  H      -1.583846     -6.925796      5.557007
  H      -1.339668     -5.795692      4.223280
  H      -3.556111     -7.887395      4.492841
  H      -2.170601     -7.991827      3.366478
  H      -6.943307     -7.092597      3.411649
  H      -5.663872     -7.127488      4.630605
  H      -5.285040     -6.809389      1.611018
  H      -4.855868     -8.258475      2.564499
  H      -2.696938     -4.613541      0.263404
  H      -4.353143     -5.045585      0.676599
  H      -1.810124     -6.047172      2.039065
  H      -2.866028     -7.004944      0.960347
  C       1.281066     -1.394607      2.646933
  N      -0.000239     -0.753694      2.926495
  C      -0.839759     -1.524226      3.844053
  C      -1.519188     -2.770823      3.262682
  C      -2.522975     -2.627469      2.080476
  C      -1.728088     -2.496022      0.762266
  C      -2.563311     -2.142072     -0.475231
  C      -3.427699     -0.902280     -0.237357
  C      -4.269736     -1.085714      1.025650
  C      -3.373687     -1.346605      2.233421
  C     -10.304280     -5.514401      6.240421
  N      -9.065459     -6.185944      5.863216
  C      -7.863876     -5.379967      6.116916
  C      -7.659256     -4.201338      5.162912
  C      -7.229892     -4.489407      3.701150
  C      -8.351612     -5.247537      2.955980
  C      -8.100555     -5.460001      1.456955
  C      -7.506996     -4.204760      0.783173
  C      -7.790521     -2.971467      1.639438
  C      -7.058895     -3.106049      2.978791
  C      -3.597414     -0.778681      8.618465
  N      -3.212522     -1.732365      7.586423
  C      -2.340791     -2.798964      8.084831
  C      -2.060793     -3.842112      6.997220
  C      -3.018518     -5.077534      6.832033
  C      -2.419633     -6.245683      7.659366
  C      -2.503723     -6.034202      9.175600
  C      -3.949435     -5.754626      9.655771
  C      -4.921795     -5.753954      8.475758
  C      -4.463295     -4.805628      7.366646
  H       1.842630     -1.679818      3.562600
  H       1.908402     -0.720163      2.047818
  H       1.121087     -2.310379      2.058814
  H       0.169066      0.161189      3.346592
  H      -0.256061     -1.866011      4.730324
  H      -1.622150     -0.851229      4.227318
  H      -0.768146     -3.532565      2.989659
  H      -2.056384     -3.183524      4.140881
  H      -1.129783     -3.406639      0.587988
  H      -1.003183     -1.685641      0.939717
  H      -1.890896     -1.986770     -1.334858
  H      -3.229465     -2.975956     -0.749543
  H      -4.064572     -0.706947     -1.115149
  H      -2.777999     -0.017514     -0.111245
  H      -4.893418     -0.195586      1.208179
  H      -4.960666     -1.935856      0.892558
  H      -3.966417     -1.432498      3.156003
  H      -2.691420     -0.488858      2.354309
  H     -10.295775     -5.114123      7.277974
  H     -10.496123     -4.669761      5.562466
  H     -11.146291     -6.214014      6.143544
  H      -8.987593     -7.054031      6.394750
  H      -7.873529     -4.967365      7.151568
  H      -6.996280     -6.054238      6.063730
  H      -6.871883     -3.560334      5.595034
  H      -8.574198     -3.585001      5.135779
  H      -8.606610     -6.185174      3.464343
  H      -9.252265     -4.624518      3.078143
  H      -9.060746     -5.722522      0.984156
  H      -7.438229     -6.324215      1.295815
  H      -7.897227     -4.089552     -0.239644
  H      -6.412166     -4.304359      0.695375
  H      -8.878449     -2.853415      1.782116
  H      -7.443403     -2.055817      1.135262
  H      -5.991338     -2.945208      2.787121
  H      -7.358167     -2.297771      3.663782
  H      -4.263787     -1.283305      9.336028
  H      -4.158028      0.051737      8.166821
  H      -2.742441     -0.355085      9.188441
  H      -2.723591     -1.249088      6.827213
  H      -2.832747     -3.248588      8.961258
  H      -1.376059     -2.389630      8.459135
  H      -2.052495     -3.301713      6.041539
  H      -1.038430     -4.231882      7.134154
  H      -1.362701     -6.390356      7.390923
  H      -2.946594     -7.176660      7.391587
  H      -2.100218     -6.928769      9.674255
  H      -1.835930     -5.207380      9.463959
  H      -4.260472     -6.498298     10.405731
  H      -3.999594     -4.774185     10.158183
  H      -5.930307     -5.464913      8.811920
  H      -5.015442     -6.779106      8.077990
  H      -4.547182     -3.766231      7.713438
  H      -5.149188     -4.878682      6.517228
  N      -4.523302     -2.947187      4.871252
  H      -4.544252     -2.128687      5.479733
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.295816025267
  N      -3.394922     -3.828575      2.147993
  C      -3.320024     -4.868538      1.125262
  C      -2.844199     -6.190571      1.716966
  N      -3.652964     -6.532332      2.903309
  C      -4.952248     -7.154668      2.595110
  C      -5.958695     -6.691229      3.640083
  N      -5.930462     -5.227560      3.681618
  Mo     -4.137532     -4.421108      3.935470
  N      -3.124649     -5.448167      5.400585
  C      -2.135550     -6.345934      4.819711
  C      -2.870463     -7.306496      3.892044
  H      -1.605584     -6.947739      5.571480
  H      -1.347949     -5.810755      4.245766
  H      -3.572158     -7.894808      4.499357
  H      -2.182088     -8.005003      3.379834
  H      -6.952089     -7.088780      3.393371
  H      -5.680908     -7.123415      4.621916
  H      -5.279735     -6.804084      1.606182
  H      -4.865596     -8.257296      2.561026
  H      -2.653621     -4.615551      0.290682
  H      -4.323000     -5.023528      0.678572
  H      -1.804281     -6.069984      2.053481
  H      -2.869414     -7.004372      0.965156
  C       1.289487     -1.359883      2.616078
  N       0.008378     -0.718803      2.898288
  C      -0.822823     -1.480693      3.830989
  C      -1.497932     -2.737984      3.267335
  C      -2.512492     -2.618194      2.092518
  C      -1.730161     -2.476217      0.768089
  C      -2.578474     -2.136877     -0.464877
  C      -3.463775     -0.912470     -0.222072
  C      -4.293381     -1.109854      1.047342
  C      -3.383505     -1.351395      2.249929
  C     -10.307734     -5.510496      6.212081
  N      -9.063512     -6.183392      5.854870
  C      -7.866943     -5.369056      6.105504
  C      -7.665433     -4.193074      5.147113
  C      -7.235057     -4.486364      3.687093
  C      -8.359486     -5.245350      2.946942
  C      -8.111807     -5.469283      1.448999
  C      -7.512937     -4.221400      0.766246
  C      -7.785726     -2.980274      1.615079
  C      -7.059398     -3.106656      2.958604
  C      -3.552081     -0.774320      8.608631
  N      -3.182121     -1.740838      7.582135
  C      -2.322799     -2.816169      8.086401
  C      -2.055997     -3.863492      6.998780
  C      -3.024471     -5.089889      6.844905
  C      -2.434370     -6.262049      7.672040
  C      -2.513156     -6.050126      9.188518
  C      -3.955022     -5.756723      9.672591
  C      -4.930158     -5.748031      8.494683
  C      -4.465435     -4.804482      7.384062
  H       1.854905     -1.638111      3.531443
  H       1.912401     -0.686724      2.011225
  H       1.129286     -2.279217      2.033979
  H       0.180895      0.200767      3.306570
  H      -0.232963     -1.808588      4.718290
  H      -1.606416     -0.805837      4.208357
  H      -0.740286     -3.492671      2.993107
  H      -2.028651     -3.151356      4.146169
  H      -1.118972     -3.377129      0.589981
  H      -1.018687     -1.653147      0.940859
  H      -1.912252     -1.967987     -1.326650
  H      -3.230863     -2.981787     -0.737958
  H      -4.110926     -0.731603     -1.095239
  H      -2.830369     -0.015635     -0.100718
  H      -4.930083     -0.230047      1.234382
  H      -4.969002     -1.972311      0.920574
  H      -3.970379     -1.445322      3.175555
  H      -2.716464     -0.480805      2.362980
  H     -10.306271     -5.088826      7.241031
  H     -10.500048     -4.681900      5.514998
  H     -11.145007     -6.217066      6.126226
  H      -8.986038     -7.042544      6.400783
  H      -7.880723     -4.950825      7.137667
  H      -6.995850     -6.038720      6.054584
  H      -6.879798     -3.551430      5.579945
  H      -8.582255     -3.579720      5.116193
  H      -8.613927     -6.179524      3.462299
  H      -9.257477     -4.617939      3.065364
  H      -9.073897     -5.730310      0.979637
  H      -7.452633     -6.336849      1.293013
  H      -7.906973     -4.108211     -0.255210
  H      -6.420172     -4.332354      0.673857
  H      -8.872740     -2.854380      1.756735
  H      -7.432189     -2.071365      1.103423
  H      -5.989301     -2.950481      2.773403
  H      -7.364372     -2.294052      3.635913
  H      -4.230753     -1.262835      9.325396
  H      -4.094430      0.064074      8.149807
  H      -2.690715     -0.364981      9.178483
  H      -2.686191     -1.270211      6.819620
  H      -2.823565     -3.260897      8.960289
  H      -1.356490     -2.415265      8.464294
  H      -2.053237     -3.325120      6.042043
  H      -1.035729     -4.261337      7.126596
  H      -1.379143     -6.416982      7.403113
  H      -2.971368     -7.187155      7.404268
  H      -2.117964     -6.950026      9.684088
  H      -1.836509     -5.230556      9.476429
  H      -4.271593     -6.497055     10.423408
  H      -3.994619     -4.775474     10.174119
  H      -5.934693     -5.448158      8.833181
  H      -5.035114     -6.772226      8.097591
  H      -4.539726     -3.764720      7.731959
  H      -5.152071     -4.874189      6.535507
  N      -4.520780     -2.989641      4.921188
  H      -4.506187     -2.194198      5.561773
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.297505610764
  N      -3.362654     -3.836649      2.176267
  C      -3.296144     -4.866846      1.142558
  C      -2.842499     -6.199166      1.729006
  N      -3.658030     -6.539274      2.911498
  C      -4.959348     -7.154336      2.590953
  C      -5.972346     -6.689793      3.628366
  N      -5.943535     -5.225279      3.669703
  Mo     -4.145594     -4.434497      3.943275
  N      -3.141375     -5.468787      5.413924
  C      -2.151876     -6.367957      4.833165
  C      -2.885222     -7.322001      3.899880
  H      -1.628807     -6.975372      5.585399
  H      -1.359141     -5.833081      4.266144
  H      -3.592759     -7.908090      4.502666
  H      -2.199559     -8.023281      3.388116
  H      -6.964097     -7.086266      3.372657
  H      -5.703633     -7.123223      4.611977
  H      -5.277070     -6.798311      1.600664
  H      -4.876709     -8.257129      2.553141
  H      -2.613548     -4.618238      0.319529
  H      -4.294999     -5.002197      0.680510
  H      -1.801771     -6.094566      2.068407
  H      -2.876071     -7.007689      0.972147
  C       1.295557     -1.329559      2.591313
  N       0.014394     -0.688288      2.873349
  C      -0.809678     -1.440539      3.821221
  C      -1.478048     -2.708179      3.274152
  C      -2.504160     -2.611688      2.106776
  C      -1.735316     -2.460091      0.775677
  C      -2.596939     -2.133187     -0.451373
  C      -3.499192     -0.922437     -0.201954
  C      -4.316043     -1.131938      1.073631
  C      -3.393528     -1.357858      2.270416
  C     -10.309799     -5.510785      6.191290
  N      -9.059261     -6.180763      5.851290
  C      -7.869602     -5.355137      6.095494
  C      -7.673941     -4.183012      5.131258
  C      -7.242125     -4.481942      3.672779
  C      -8.369824     -5.234953      2.931583
  C      -8.118610     -5.467622      1.435901
  C      -7.503704     -4.228728      0.751168
  C      -7.765043     -2.980461      1.593128
  C      -7.052490     -3.105227      2.944000
  C      -3.521033     -0.762414      8.582532
  N      -3.168079     -1.743299      7.563038
  C      -2.316152     -2.822540      8.074710
  C      -2.060625     -3.880332      6.994212
  C      -3.032080     -5.106389      6.856315
  C      -2.439975     -6.276216      7.683811
  C      -2.512188     -6.059583      9.200157
  C      -3.951078     -5.763246      9.690671
  C      -4.931916     -5.757188      8.517487
  C      -4.469886     -4.817361      7.402834
  H       1.864901     -1.598857      3.506805
  H       1.914526     -0.659628      1.979033
  H       1.135890     -2.253782      2.017080
  H       0.188445      0.236950      3.267997
  H      -0.215125     -1.754727      4.710172
  H      -1.594089     -0.763423      4.192330
  H      -0.714158     -3.456024      2.999283
  H      -2.005173     -3.123050      4.152176
  H      -1.112170     -3.351544      0.593251
  H      -1.035842     -1.625682      0.942991
  H      -1.937943     -1.952172     -1.316145
  H      -3.237576     -2.987572     -0.722799
  H      -4.156308     -0.753468     -1.069897
  H      -2.879203     -0.015774     -0.085586
  H      -4.965617     -0.262841      1.265436
  H      -4.976398     -2.005765      0.952133
  H      -3.973076     -1.460837      3.199775
  H      -2.740655     -0.476045      2.377158
  H     -10.314576     -5.068179      7.211325
  H     -10.506976     -4.698525      5.476711
  H     -11.140982     -6.225837      6.118292
  H      -8.978341     -7.030237      6.411796
  H      -7.886177     -4.930104      7.124807
  H      -6.993548     -6.018312      6.047439
  H      -6.888600     -3.540575      5.562509
  H      -8.591652     -3.571207      5.097966
  H      -8.631383     -6.165475      3.449963
  H      -9.262919     -4.599491      3.044334
  H      -9.081433     -5.721043      0.964047
  H      -7.466826     -6.341784      1.286096
  H      -7.894226     -4.113113     -0.271271
  H      -6.412813     -4.356915      0.660918
  H      -8.851407     -2.842354      1.727468
  H      -7.398636     -2.078541      1.078422
  H      -5.978405     -2.957408      2.771498
  H      -7.362006     -2.289250      3.615062
  H      -4.204369     -1.233351      9.306191
  H      -4.051911      0.079807      8.117501
  H      -2.651650     -0.361265      9.145201
  H      -2.670181     -1.285221      6.794355
  H      -2.821189     -3.257614      8.951119
  H      -1.347817     -2.425158      8.449715
  H      -2.068054     -3.350520      6.032717
  H      -1.039887     -4.278849      7.114459
  H      -1.385413     -6.432828      7.413462
  H      -2.978381     -7.201328      7.419394
  H      -2.115827     -6.959170      9.695311
  H      -1.833068     -5.240353      9.482790
  H      -4.264313     -6.500339     10.445921
  H      -3.987047     -4.779850     10.188064
  H      -5.933767     -5.452491      8.859547
  H      -5.042980     -6.782021      8.123824
  H      -4.540970     -3.777541      7.751115
  H      -5.159845     -4.887845      6.557444
  N      -4.511046     -3.036726      4.977322
  H      -4.450486     -2.267041      5.648940
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.298956561159
  N      -3.332957     -3.846010      2.203024
  C      -3.270819     -4.868619      1.161328
  C      -2.841115     -6.209181      1.745059
  N      -3.666974     -6.545220      2.921796
  C      -4.970157     -7.151865      2.586736
  C      -5.990300     -6.685383      3.615632
  N      -5.959931     -5.220859      3.656448
  Mo     -4.156817     -4.442478      3.952401
  N      -3.158877     -5.487379      5.427379
  C      -2.172743     -6.391666      4.849499
  C      -2.907207     -7.338255      3.911406
  H      -1.658246     -7.003219      5.604442
  H      -1.373130     -5.861220      4.287844
  H      -3.623627     -7.919724      4.508282
  H      -2.226099     -8.044089      3.400283
  H      -6.981146     -7.079257      3.351086
  H      -5.732219     -7.120237      4.601309
  H      -5.275909     -6.790143      1.594680
  H      -4.891325     -8.254670      2.544772
  H      -2.570965     -4.624228      0.351423
  H      -4.263814     -4.984881      0.681389
  H      -1.800914     -6.119918      2.090851
  H      -2.881339     -7.014767      0.985806
  C       1.303306     -1.312102      2.562930
  N       0.024082     -0.665782      2.841416
  C      -0.795870     -1.402852      3.805881
  C      -1.459662     -2.680888      3.279687
  C      -2.495927     -2.606243      2.119286
  C      -1.737974     -2.448686      0.782453
  C      -2.609157     -2.131666     -0.440144
  C      -3.522813     -0.930625     -0.186032
  C      -4.330469     -1.147913      1.093628
  C      -3.400116     -1.363103      2.286321
  C     -10.308813     -5.545651      6.159032
  N      -9.047550     -6.200931      5.831248
  C      -7.870344     -5.359867      6.080762
  C      -7.687432     -4.182358      5.121817
  C      -7.254410     -4.475411      3.662600
  C      -8.382478     -5.223977      2.918523
  C      -8.126213     -5.455973      1.423964
  C      -7.500829     -4.219825      0.744019
  C      -7.758330     -2.970078      1.584605
  C      -7.058665     -3.096712      2.941711
  C      -3.479505     -0.738601      8.557846
  N      -3.142678     -1.731642      7.544494
  C      -2.311564     -2.823432      8.066538
  C      -2.065274     -3.892006      6.994530
  C      -3.041207     -5.117512      6.866896
  C      -2.446610     -6.284381      7.695409
  C      -2.512572     -6.062109      9.211359
  C      -3.948652     -5.764933      9.707791
  C      -4.934649     -5.761889      8.539260
  C      -4.475177     -4.824828      7.421550
  H       1.875716     -1.571423      3.479307
  H       1.921124     -0.650318      1.940740
  H       1.141269     -2.242668      1.999753
  H       0.201363      0.266020      3.218840
  H      -0.198183     -1.701585      4.698024
  H      -1.579338     -0.720216      4.168202
  H      -0.692207     -3.425924      3.007420
  H      -1.983404     -3.093453      4.159344
  H      -1.105001     -3.332514      0.597871
  H      -1.047382     -1.605797      0.944160
  H      -1.955809     -1.942168     -1.307358
  H      -3.240968     -2.993043     -0.710346
  H      -4.186992     -0.769916     -1.050089
  H      -2.911821     -0.017310     -0.074200
  H      -4.990450     -0.287498      1.288080
  H      -4.978906     -2.029806      0.974983
  H      -3.973025     -1.473203      3.219106
  H      -2.758206     -0.472976      2.388737
  H     -10.324949     -5.094121      7.175033
  H     -10.514274     -4.742454      5.436572
  H     -11.129798     -6.272599      6.088768
  H      -8.959408     -7.046338      6.396810
  H      -7.893000     -4.938913      7.111791
  H      -6.985224     -6.010682      6.030637
  H      -6.904559     -3.537839      5.554503
  H      -8.608648     -3.575794      5.092589
  H      -8.646139     -6.154972      3.435457
  H      -9.274177     -4.586133      3.030205
  H      -9.088067     -5.704650      0.947597
  H      -7.477805     -6.332819      1.275906
  H      -7.886801     -4.099520     -0.279585
  H      -6.410871     -4.358162      0.657066
  H      -8.844891     -2.826610      1.711523
  H      -7.384590     -2.070254      1.071919
  H      -5.982284     -2.948496      2.782455
  H      -7.376124     -2.282871      3.611593
  H      -4.176223     -1.188804      9.281609
  H      -3.988610      0.113448      8.086534
  H      -2.603641     -0.355069      9.122262
  H      -2.631815     -1.285681      6.777387
  H      -2.829958     -3.245531      8.941748
  H      -1.340322     -2.438047      8.445568
  H      -2.075541     -3.371483      6.028283
  H      -1.045720     -4.293388      7.113906
  H      -1.392594     -6.441795      7.423100
  H      -2.984983     -7.210730      7.435646
  H      -2.113311     -6.959836      9.707551
  H      -1.832249     -5.241773      9.487779
  H      -4.257326     -6.498903     10.467836
  H      -3.982455     -4.779358     10.200965
  H      -5.934145     -5.453136      8.884629
  H      -5.051573     -6.787113      8.148369
  H      -4.542191     -3.785569      7.772404
  H      -5.169669     -4.892511      6.580056
  N      -4.497787     -3.067874      5.022859
  H      -4.387707     -2.319872      5.715629
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.300170104993
  N      -3.309336     -3.856447      2.228586
  C      -3.246655     -4.872869      1.180923
  C      -2.837040     -6.219219      1.762534
  N      -3.674125     -6.552381      2.932325
  C      -4.977686     -7.152207      2.582332
  C      -6.005564     -6.685678      3.602529
  N      -5.974055     -5.221547      3.643098
  Mo     -4.169058     -4.447654      3.963480
  N      -3.171355     -5.505882      5.439134
  C      -2.190165     -6.416330      4.865319
  C      -2.927659     -7.355432      3.923517
  H      -1.684138     -7.031253      5.623207
  H      -1.383260     -5.892571      4.307328
  H      -3.653476     -7.931647      4.514269
  H      -2.251106     -8.065932      3.413001
  H      -6.994864     -7.077851      3.329668
  H      -5.757535     -7.122266      4.590041
  H      -5.271244     -6.785193      1.588516
  H      -4.901286     -8.254959      2.535908
  H      -2.531156     -4.629922      0.384208
  H      -4.233045     -4.974489      0.683355
  H      -1.798313     -6.142026      2.116063
  H      -2.881114     -7.022669      1.001534
  C       1.303519     -1.286887      2.531864
  N       0.025395     -0.638222      2.808951
  C      -0.789549     -1.363670      3.786828
  C      -1.448793     -2.652267      3.282070
  C      -2.496764     -2.599399      2.130495
  C      -1.752103     -2.435198      0.786654
  C      -2.636258     -2.133478     -0.430053
  C      -3.564187     -0.944623     -0.171356
  C      -4.359607     -1.169926      1.114220
  C      -3.419453     -1.370720      2.301074
  C     -10.311200     -5.566127      6.125702
  N      -9.038699     -6.209389      5.819015
  C      -7.874192     -5.351342      6.070469
  C      -7.701420     -4.175677      5.107982
  C      -7.265100     -4.470684      3.649016
  C      -8.393380     -5.211743      2.897683
  C      -8.123580     -5.447658      1.406130
  C      -7.477814     -4.219069      0.731608
  C      -7.733691     -2.964686      1.565430
  C      -7.056260     -3.092589      2.933441
  C      -3.430454     -0.733358      8.557740
  N      -3.102496     -1.729735      7.544903
  C      -2.297396     -2.838486      8.073058
  C      -2.058618     -3.908818      7.002122
  C      -3.044725     -5.128111      6.875786
  C      -2.453560     -6.294473      7.707575
  C      -2.514758     -6.065145      9.222771
  C      -3.947897     -5.761542      9.722249
  C      -4.936673     -5.757302      8.556508
  C      -4.473941     -4.824788      7.436530
  H       1.879549     -1.539110      3.447991
  H       1.919651     -0.630669      1.901980
  H       1.140003     -2.221961      1.976385
  H       0.203709      0.298923      3.172365
  H      -0.187667     -1.646916      4.681375
  H      -1.572814     -0.677266      4.141983
  H      -0.678803     -3.395655      3.011870
  H      -1.964295     -3.060823      4.167155
  H      -1.106506     -3.309396      0.600107
  H      -1.072318     -1.582057      0.940066
  H      -1.991605     -1.935584     -1.301983
  H      -3.256961     -3.004619     -0.695490
  H      -4.237289     -0.794672     -1.030518
  H      -2.964391     -0.022870     -0.067140
  H      -5.032301     -0.320024      1.311041
  H      -4.994969     -2.061741      1.000305
  H      -3.982872     -1.488706      3.238906
  H      -2.790756     -0.470617      2.397944
  H     -10.341758     -5.097557      7.133689
  H     -10.522465     -4.777889      5.388388
  H     -11.122049     -6.305005      6.061678
  H      -8.945891     -7.046441      6.396265
  H      -7.905547     -4.927345      7.100216
  H      -6.979989     -5.989951      6.026486
  H      -6.921388     -3.525232      5.538230
  H      -8.625387     -3.573476      5.078188
  H      -8.666562     -6.140265      3.414025
  H      -9.282065     -4.568041      3.001443
  H      -9.082064     -5.688821      0.918955
  H      -7.481795     -6.330703      1.266452
  H      -7.851106     -4.096673     -0.296534
  H      -6.388337     -4.370146      0.656513
  H      -8.820790     -2.811636      1.676709
  H      -7.346445     -2.069255      1.055253
  H      -5.976759     -2.945240      2.793600
  H      -7.383106     -2.278720      3.598795
  H      -4.145100     -1.168989      9.272965
  H      -3.914436      0.131948      8.084110
  H      -2.552441     -0.372131      9.133475
  H      -2.572197     -1.289307      6.787554
  H      -2.833904     -3.252525      8.941289
  H      -1.323853     -2.471188      8.463831
  H      -2.064457     -3.391377      6.034488
  H      -1.042439     -4.317875      7.123171
  H      -1.400511     -6.457002      7.434000
  H      -2.995172     -7.220550      7.453421
  H      -2.116465     -6.961621      9.722106
  H      -1.830750     -5.245701      9.493316
  H      -4.256312     -6.491124     10.486648
  H      -3.976820     -4.773710     10.211435
  H      -5.933449     -5.441113      8.903340
  H      -5.062142     -6.782384      8.167873
  H      -4.531943     -3.785621      7.790054
  H      -5.172826     -4.884470      6.598404
  N      -4.486615     -3.083222      5.052727
  H      -4.332970     -2.349628      5.755546
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.301134992951
  N      -3.285045     -3.862916      2.254452
  C      -3.220441     -4.875053      1.202931
  C      -2.833411     -6.226099      1.785313
  N      -3.686644     -6.552964      2.945245
  C      -4.990062     -7.143684      2.576121
  C      -6.026299     -6.676052      3.586115
  N      -5.991449     -5.212765      3.626880
  Mo     -4.184210     -4.443175      3.975557
  N      -3.190028     -5.518825      5.452440
  C      -2.215621     -6.438487      4.885054
  C      -2.958336     -7.368247      3.939356
  H      -1.720885     -7.057814      5.646467
  H      -1.399041     -5.924954      4.331091
  H      -3.696231     -7.936146      4.523161
  H      -2.287638     -8.085761      3.430899
  H      -7.014550     -7.065406      3.304911
  H      -5.789396     -7.114622      4.575581
  H      -5.268591     -6.770490      1.580322
  H      -4.917771     -8.246502      2.525021
  H      -2.487917     -4.635118      0.420787
  H      -4.198759     -4.962415      0.686447
  H      -1.797714     -6.161175      2.150112
  H      -2.879691     -7.028488      1.023656
  C       1.314732     -1.285372      2.506534
  N       0.041888     -0.625612      2.779704
  C      -0.774538     -1.332296      3.770105
  C      -1.435690     -2.628364      3.288349
  C      -2.490077     -2.592501      2.142485
  C      -1.751297     -2.429088      0.794908
  C      -2.640181     -2.141515     -0.421147
  C      -3.575297     -0.957835     -0.165500
  C      -4.365800     -1.183095      1.122660
  C      -3.423883     -1.372572      2.309237
  C     -10.299345     -5.648459      6.081531
  N      -9.009284     -6.261139      5.786469
  C      -7.867212     -5.378580      6.056243
  C      -7.718723     -4.188973      5.108141
  C      -7.283181     -4.462323      3.644756
  C      -8.409241     -5.198665      2.885926
  C      -8.134407     -5.419359      1.392823
  C      -7.485224     -4.184983      0.732843
  C      -7.747831     -2.938136      1.575488
  C      -7.081017     -3.074783      2.948069
  C      -3.381493     -0.713793      8.528311
  N      -3.064686     -1.722853      7.524188
  C      -2.281464     -2.841138      8.065456
  C      -2.053621     -3.921113      7.002865
  C      -3.052715     -5.132410      6.885265
  C      -2.465501     -6.297944      7.723041
  C      -2.520673     -6.059109      9.237033
  C      -3.950814     -5.747323      9.739284
  C      -4.942270     -5.742493      8.576065
  C      -4.476588     -4.816005      7.452112
  H       1.891639     -1.532915      3.423452
  H       1.934199     -0.640012      1.868683
  H       1.143780     -2.224612      1.960176
  H       0.226037      0.316273      3.127387
  H      -0.171954     -1.601137      4.668838
  H      -1.554878     -0.637158      4.114383
  H      -0.667193     -3.375462      3.023871
  H      -1.946910     -3.027864      4.179120
  H      -1.096945     -3.297382      0.611749
  H      -1.078008     -1.569549      0.941307
  H      -1.999129     -1.942598     -1.295547
  H      -3.253910     -3.019350     -0.681170
  H      -4.252135     -0.815915     -1.023144
  H      -2.980895     -0.031737     -0.068446
  H      -5.047300     -0.339601      1.316403
  H      -4.992683     -2.080828      1.011657
  H      -3.983668     -1.492075      3.249038
  H      -2.802735     -0.466705      2.402310
  H     -10.350670     -5.181359      7.089368
  H     -10.522960     -4.864704      5.342939
  H     -11.092083     -6.406033      6.009622
  H      -8.904753     -7.099020      6.360343
  H      -7.912728     -4.968770      7.091266
  H      -6.956975     -5.993922      6.008566
  H      -6.947053     -3.530908      5.541724
  H      -8.651631     -3.600472      5.089341
  H      -8.677775     -6.133571      3.393538
  H      -9.300771     -4.559620      2.995266
  H      -9.090466     -5.656585      0.898893
  H      -7.492150     -6.301017      1.247034
  H      -7.853441     -4.053866     -0.296097
  H      -6.395335     -4.335210      0.661797
  H      -8.836220     -2.789098      1.680447
  H      -7.361244     -2.037211      1.075076
  H      -6.001688     -2.913888      2.822338
  H      -7.422711     -2.272031      3.619477
  H      -4.106932     -1.130020      9.244231
  H      -3.846909      0.157042      8.046383
  H      -2.499717     -0.364811      9.105934
  H      -2.520033     -1.294354      6.770181
  H      -2.831993     -3.239269      8.931899
  H      -1.304674     -2.488153      8.461343
  H      -2.054735     -3.412827      6.030176
  H      -1.041437     -4.338651      7.126753
  H      -1.414107     -6.467492      7.447435
  H      -3.011799     -7.223589      7.477262
  H      -2.123847     -6.953690      9.740916
  H      -1.832269     -5.240826      9.500136
  H      -4.259618     -6.471781     10.508378
  H      -3.974450     -4.757041     10.224014
  H      -5.936360     -5.418751      8.923867
  H      -5.075407     -6.767946      8.191183
  H      -4.525034     -3.776521      7.806412
  H      -5.180725     -4.868232      6.617829
  N      -4.478601     -3.079895      5.072829
  H      -4.288679     -2.357580      5.780458
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.301849183888
  N      -3.270638     -3.869433      2.278647
  C      -3.203638     -4.878532      1.224576
  C      -2.829237     -6.231895      1.807832
  N      -3.695142     -6.554539      2.959518
  C      -4.997074     -7.139110      2.573194
  C      -6.041651     -6.671488      3.573289
  N      -6.003072     -5.208302      3.615929
  Mo     -4.196526     -4.441089      3.989678
  N      -3.204116     -5.529010      5.467774
  C      -2.234853     -6.456552      4.905607
  C      -2.981516     -7.378824      3.956272
  H      -1.750108     -7.080346      5.669525
  H      -1.409806     -5.951768      4.355728
  H      -3.728518     -7.939625      4.535327
  H      -2.315088     -8.102237      3.450254
  H      -7.027874     -7.058954      3.283154
  H      -5.815089     -7.112738      4.564123
  H      -5.262382     -6.760779      1.575807
  H      -4.928071     -8.241994      2.518072
  H      -2.460503     -4.639604      0.452330
  H      -4.176526     -4.958954      0.696420
  H      -1.796150     -6.173775      2.180782
  H      -2.875505     -7.033375      1.045378
  C       1.316786     -1.287004      2.469605
  N       0.050876     -0.617008      2.748525
  C      -0.762792     -1.310213      3.750453
  C      -1.430031     -2.610228      3.287760
  C      -2.497054     -2.586205      2.154319
  C      -1.775124     -2.413722      0.798568
  C      -2.681069     -2.140751     -0.408089
  C      -3.629102     -0.969433     -0.143093
  C      -4.402111     -1.204586      1.153983
  C      -3.446001     -1.380547      2.330859
  C     -10.292801     -5.708787      6.031574
  N      -8.982767     -6.291458      5.764166
  C      -7.867484     -5.378773      6.046317
  C      -7.736541     -4.187945      5.097230
  C      -7.292969     -4.454307      3.634038
  C      -8.415281     -5.179909      2.859003
  C      -8.118934     -5.398321      1.369258
  C      -7.446075     -4.168810      0.723412
  C      -7.716516     -2.921151      1.562215
  C      -7.079657     -3.063391      2.948469
  C      -3.324756     -0.701922      8.513661
  N      -3.016188     -1.720865      7.516367
  C      -2.257570     -2.850877      8.068917
  C      -2.041554     -3.937313      7.010665
  C      -3.056644     -5.136574      6.898271
  C      -2.478041     -6.304850      7.740382
  C      -2.527535     -6.059438      9.253505
  C      -3.954628     -5.736759      9.757907
  C      -4.947208     -5.725776      8.595778
  C      -4.474762     -4.803839      7.470793
  H       1.898253     -1.535231      3.383585
  H       1.936811     -0.648891      1.824998
  H       1.135319     -2.227142      1.928026
  H       0.242861      0.327096      3.085568
  H      -0.155449     -1.570084      4.648846
  H      -1.538797     -0.608396      4.091122
  H      -0.665100     -3.360193      3.020968
  H      -1.931949     -3.003531      4.185822
  H      -1.109412     -3.271910      0.608924
  H      -1.111929     -1.545091      0.937257
  H      -2.052563     -1.934122     -1.289840
  H      -3.284908     -3.027762     -0.659910
  H      -4.317771     -0.836766     -0.992810
  H      -3.045616     -0.035545     -0.054345
  H      -5.094932     -0.371860      1.354223
  H      -5.017069     -2.112190      1.049442
  H      -3.994348     -1.507723      3.276383
  H      -2.836435     -0.466089      2.418543
  H     -10.371909     -5.230031      7.032070
  H     -10.525722     -4.940969      5.279162
  H     -11.064315     -6.487849      5.957972
  H      -8.868245     -7.122079      6.346677
  H      -7.936158     -4.968717      7.079858
  H      -6.940563     -5.969060      6.010885
  H      -6.976167     -3.517707      5.532452
  H      -8.677979     -3.613242      5.076496
  H      -8.694755     -6.114640      3.360740
  H      -9.304389     -4.535692      2.957643
  H      -9.068631     -5.624610      0.858146
  H      -7.483424     -6.286298      1.231779
  H      -7.793918     -4.033636     -0.312116
  H      -6.355892     -4.326811      0.672643
  H      -8.805917     -2.765365      1.645506
  H      -7.315381     -2.021772      1.070454
  H      -5.997999     -2.898182      2.848921
  H      -7.439225     -2.265091      3.615867
  H      -4.062143     -1.102579      9.226360
  H      -3.771784      0.174278      8.024097
  H      -2.441627     -0.364994      9.096386
  H      -2.455482     -1.303453      6.767870
  H      -2.823219     -3.235581      8.931522
  H      -1.278015     -2.514929      8.472706
  H      -2.034992     -3.434543      6.035107
  H      -1.034742     -4.366783      7.137063
  H      -1.428945     -6.484738      7.462789
  H      -3.032809     -7.227095      7.500592
  H      -2.135189     -6.954444      9.760164
  H      -1.832975     -5.244676      9.511651
  H      -4.267413     -6.458017     10.528454
  H      -3.970745     -4.745725     10.241599
  H      -5.938449     -5.393605      8.943947
  H      -5.088624     -6.750504      8.211860
  H      -4.510633     -3.764680      7.827716
  H      -5.183238     -4.845320      6.639710
  N      -4.472904     -3.075458      5.086502
  H      -4.261658     -2.361582      5.797701
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.302414916801
  N      -3.255391     -3.870467      2.296723
  C      -3.187861     -4.876924      1.240435
  C      -2.826383     -6.232289      1.825924
  N      -3.707709     -6.549048      2.967425
  C      -5.007430     -7.125994      2.559946
  C      -6.060764     -6.658728      3.550150
  N      -6.018553     -5.195276      3.596792
  Mo     -4.211256     -4.433992      3.996765
  N      -3.226966     -5.533247      5.479287
  C      -2.263027     -6.469951      4.923231
  C      -3.012323     -7.383626      3.967918
  H      -1.790720     -7.099303      5.690111
  H      -1.428053     -5.974203      4.379867
  H      -3.769949     -7.936192      4.541084
  H      -2.350451     -8.113894      3.465646
  H      -7.045152     -7.043750      3.250961
  H      -5.844529     -7.103750      4.541656
  H      -5.257954     -6.740618      1.561540
  H      -4.942206     -8.228778      2.499400
  H      -2.434445     -4.640466      0.477284
  H      -4.155662     -4.949950      0.701939
  H      -1.796913     -6.180414      2.209253
  H      -2.870963     -7.033438      1.063190
  C       1.337968     -1.314371      2.455218
  N       0.081995     -0.625461      2.731028
  C      -0.740506     -1.300239      3.738139
  C      -1.417753     -2.599795      3.288442
  C      -2.489683     -2.582267      2.160440
  C      -1.774555     -2.415712      0.800058
  C      -2.686890     -2.156845     -0.404413
  C      -3.635460     -0.984946     -0.143850
  C      -4.400673     -1.212562      1.158970
  C      -3.440217     -1.378229      2.333776
  C     -10.258763     -5.837239      5.992635
  N      -8.925827     -6.369884      5.732538
  C      -7.846852     -5.421425      6.036794
  C      -7.752145     -4.213378      5.105613
  C      -7.310869     -4.445993      3.635572
  C      -8.431015     -5.160568      2.846873
  C      -8.129536     -5.352177      1.354256
  C      -7.454367     -4.111415      0.733349
  C      -7.737109     -2.879019      1.590228
  C      -7.109975     -3.039606      2.979238
  C      -3.286713     -0.681387      8.485424
  N      -2.992736     -1.713372      7.496434
  C      -2.244103     -2.846414      8.057359
  C      -2.040549     -3.942642      7.006485
  C      -3.068984     -5.131698      6.906464
  C      -2.498727     -6.298687      7.757490
  C      -2.542278     -6.038798      9.268392
  C      -3.966334     -5.703934      9.773915
  C      -4.959927     -5.692150      8.612778
  C      -4.480456     -4.779635      7.483173
  H       1.915515     -1.567600      3.370413
  H       1.967414     -0.687633      1.808629
  H       1.143053     -2.253767      1.916969
  H       0.285812      0.319187      3.059270
  H      -0.137271     -1.555331      4.640790
  H      -1.510759     -0.587510      4.069198
  H      -0.658781     -3.356802      3.024875
  H      -1.919680     -2.983970      4.189721
  H      -1.104896     -3.271368      0.613254
  H      -1.113907     -1.543876      0.930000
  H      -2.063591     -1.956747     -1.291336
  H      -3.289343     -3.048244     -0.643918
  H      -4.329459     -0.859678     -0.990350
  H      -3.052787     -0.049568     -0.066065
  H      -5.097038     -0.382108      1.356370
  H      -5.011812     -2.123458      1.062670
  H      -3.985732     -1.500148      3.281295
  H      -2.832037     -0.462040      2.414603
  H     -10.363609     -5.368495      6.995378
  H     -10.514093     -5.073657      5.243183
  H     -11.000200     -6.643843      5.907695
  H      -8.788751     -7.202855      6.306647
  H      -7.937934     -5.029324      7.075404
  H      -6.897882     -5.974921      5.999010
  H      -7.006249     -3.531550      5.547668
  H      -8.707643     -3.661840      5.099539
  H      -8.705255     -6.105565      3.331840
  H      -9.322486     -4.521133      2.954839
  H      -9.077123     -5.568625      0.835036
  H      -7.493917     -6.237944      1.203464
  H      -7.794961     -3.960708     -0.302446
  H      -6.363159     -4.263926      0.688979
  H      -8.828010     -2.731117      1.668517
  H      -7.338958     -1.969385      1.115437
  H      -6.030108     -2.856370      2.895466
  H      -7.489842     -2.260209      3.657693
  H      -4.020855     -1.068890      9.208618
  H      -3.731262      0.192482      7.989492
  H      -2.396692     -0.344357      9.057336
  H      -2.429325     -1.307896      6.743477
  H      -2.813564     -3.218787      8.922917
  H      -1.261055     -2.518141      8.458711
  H      -2.031758     -3.448905      6.026330
  H      -1.037498     -4.380622      7.132956
  H      -1.451960     -6.489820      7.479121
  H      -3.061878     -7.218328      7.527603
  H      -2.153214     -6.931143      9.782216
  H      -1.842578     -5.225415      9.516976
  H      -4.282883     -6.419348     10.548369
  H      -3.975251     -4.710462     10.252735
  H      -5.948473     -5.350525      8.959380
  H      -5.108458     -6.717873      8.234564
  H      -4.502682     -3.739452      7.838587
  H      -5.192983     -4.813330      6.655242
  N      -4.468332     -3.065797      5.094052
  H      -4.241950     -2.362407      5.812026
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.302892077914
  N      -3.243662     -3.874132      2.307945
  C      -3.172888     -4.883462      1.254357
  C      -2.818027     -6.237184      1.846489
  N      -3.714945     -6.546664      2.977986
  C      -5.011915     -7.117331      2.551449
  C      -6.074204     -6.648907      3.531371
  N      -6.027359     -5.184566      3.582916
  Mo     -4.219722     -4.429341      4.000663
  N      -3.248008     -5.532568      5.492564
  C      -2.287616     -6.478412      4.945609
  C      -3.037351     -7.386427      3.985377
  H      -1.829138     -7.112215      5.717337
  H      -1.442318     -5.991284      4.410296
  H      -3.804914     -7.929737      4.554274
  H      -2.378680     -8.124540      3.490419
  H      -7.056624     -7.030550      3.222121
  H      -5.869193     -7.097909      4.523319
  H      -5.248255     -6.727028      1.551648
  H      -4.950791     -8.220076      2.488001
  H      -2.414132     -4.650627      0.495832
  H      -4.137701     -4.957767      0.710815
  H      -1.792619     -6.186211      2.240268
  H      -2.857307     -7.040492      1.085742
  C       1.351129     -1.349988      2.422419
  N       0.107878     -0.641503      2.705174
  C      -0.716934     -1.300345      3.720771
  C      -1.406603     -2.597228      3.282677
  C      -2.487775     -2.580317      2.164424
  C      -1.785564     -2.405121      0.797991
  C      -2.710891     -2.152489     -0.397937
  C      -3.663748     -0.986095     -0.127821
  C      -4.414028     -1.219290      1.182714
  C      -3.441517     -1.380915      2.348509
  C     -10.228973     -5.957981      5.943828
  N      -8.874993     -6.441030      5.693059
  C      -7.833695     -5.461346      6.025808
  C      -7.766622     -4.238176      5.112339
  C      -7.321705     -4.439774      3.638578
  C      -8.437449     -5.143124      2.833564
  C      -8.122450     -5.313446      1.340963
  C      -7.439005     -4.064702      0.745484
  C      -7.738324     -2.843989      1.613370
  C      -7.129517     -3.019713      3.009083
  C      -3.232529     -0.657251      8.463083
  N      -2.960460     -1.703041      7.481747
  C      -2.222023     -2.840023      8.048294
  C      -2.036202     -3.947517      7.005325
  C      -3.082169     -5.122121      6.916903
  C      -2.527451     -6.292159      7.774704
  C      -2.569424     -6.023602      9.284107
  C      -3.990953     -5.672646      9.787056
  C      -4.981875     -5.649984      8.623485
  C      -4.487180     -4.745699      7.493939
  H       1.929993     -1.611349      3.334647
  H       1.986411     -0.733510      1.771695
  H       1.138067     -2.286762      1.886440
  H       0.327085      0.302031      3.026584
  H      -0.113034     -1.553994      4.623502
  H      -1.480141     -0.578300      4.048409
  H      -0.655079     -3.360423      3.015773
  H      -1.905148     -2.975650      4.188310
  H      -1.109693     -3.254039      0.603241
  H      -1.130046     -1.528814      0.924772
  H      -2.097667     -1.949553     -1.291220
  H      -3.310209     -3.047853     -0.629473
  H      -4.367418     -0.864381     -0.966839
  H      -3.085603     -0.047417     -0.055814
  H      -5.113999     -0.393737      1.388008
  H      -5.020342     -2.134282      1.091580
  H      -3.979380     -1.505506      3.299870
  H      -2.836223     -0.462347      2.425986
  H     -10.361314     -5.505664      6.950793
  H     -10.502925     -5.194925      5.200430
  H     -10.940182     -6.789353      5.841012
  H      -8.717557     -7.277772      6.256451
  H      -7.953121     -5.086764      7.067887
  H      -6.865237     -5.979844      5.992739
  H      -7.036263     -3.547253      5.565731
  H      -8.734569     -3.708438      5.114595
  H      -8.711429     -6.096194      3.303030
  H      -9.329752     -4.505398      2.943300
  H      -9.065537     -5.518809      0.809150
  H      -7.487699     -6.198734      1.183504
  H      -7.763896     -3.902122     -0.293576
  H      -6.346720     -4.212651      0.717252
  H      -8.830776     -2.701429      1.678967
  H      -7.337999     -1.926883      1.155056
  H      -6.051542     -2.819044      2.947526
  H      -7.534367     -2.258360      3.693599
  H      -3.959194     -1.031235      9.200701
  H      -3.677355      0.213994      7.962721
  H      -2.332147     -0.320480      9.018520
  H      -2.398151     -1.312367      6.720315
  H      -2.792078     -3.198933      8.919129
  H      -1.233478     -2.520553      8.443075
  H      -2.022969     -3.462251      6.020912
  H      -1.038697     -4.397949      7.132136
  H      -1.483075     -6.498147      7.498069
  H      -3.102373     -7.205481      7.548981
  H      -2.189129     -6.916865      9.802924
  H      -1.862418     -5.215489      9.528952
  H      -4.317600     -6.384927     10.560281
  H      -3.989551     -4.679375     10.266380
  H      -5.967127     -5.295671      8.966576
  H      -5.141280     -6.674569      8.246592
  H      -4.491698     -3.705480      7.849905
  H      -5.200745     -4.766631      6.666497
  N      -4.461153     -3.052532      5.089199
  H      -4.233878     -2.356781      5.814567
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.303356770956
  N      -3.234675     -3.871385      2.316402
  C      -3.160976     -4.881145      1.263898
  C      -2.806996     -6.232917      1.860636
  N      -3.717150     -6.539849      2.982163
  C      -5.010336     -7.105416      2.537277
  C      -6.081146     -6.640115      3.508706
  N      -6.031696     -5.174509      3.570495
  Mo     -4.224598     -4.425496      4.002380
  N      -3.269627     -5.530960      5.503874
  C      -2.309098     -6.481602      4.964016
  C      -3.054786     -7.383723      3.995396
  H      -1.864189     -7.121182      5.738999
  H      -1.454470     -5.998217      4.440177
  H      -3.830568     -7.921376      4.558643
  H      -2.396702     -8.126890      3.507285
  H      -7.060807     -7.018306      3.188225
  H      -5.886464     -7.096160      4.499154
  H      -5.234340     -6.708376      1.537458
  H      -4.951864     -8.207849      2.468680
  H      -2.400288     -4.649004      0.506930
  H      -4.124803     -4.958745      0.719173
  H      -1.785821     -6.179736      2.264592
  H      -2.838266     -7.037261      1.100589
  C       1.370108     -1.388271      2.395890
  N       0.140179     -0.659093      2.684230
  C      -0.689492     -1.303316      3.705038
  C      -1.391964     -2.596038      3.275000
  C      -2.481699     -2.577946      2.165170
  C      -1.793069     -2.405705      0.791433
  C      -2.733177     -2.168209     -0.395844
  C      -3.686880     -1.002464     -0.125277
  C      -4.419702     -1.226081      1.196890
  C      -3.432717     -1.377109      2.352677
  C     -10.192555     -6.081579      5.902135
  N      -8.820625     -6.515788      5.657136
  C      -7.816161     -5.510559      6.021600
  C      -7.773081     -4.270751      5.128693
  C      -7.328809     -4.436520      3.650023
  C      -8.444049     -5.122772      2.828474
  C      -8.121264     -5.262969      1.333965
  C      -7.430051     -4.004025      0.769531
  C      -7.741879     -2.799888      1.655851
  C      -7.147253     -2.999994      3.054959
  C      -3.198480     -0.635235      8.435937
  N      -2.947465     -1.695087      7.463772
  C      -2.211327     -2.830455      8.036007
  C      -2.038806     -3.949841      7.003212
  C      -3.098471     -5.112136      6.926132
  C      -2.559132     -6.283462      7.791867
  C      -2.602880     -6.006066      9.299543
  C      -4.023325     -5.641771      9.797027
  C      -5.009289     -5.608883      8.629015
  C      -4.498076     -4.712728      7.500719
  H       1.947264     -1.660801      3.306037
  H       2.013613     -0.781434      1.744197
  H       1.138806     -2.320532      1.859642
  H       0.376045      0.281502      3.002509
  H      -0.087410     -1.557927      4.608738
  H      -1.445788     -0.572170      4.028850
  H      -0.648159     -3.365680      3.005043
  H      -1.888322     -2.969377      4.183640
  H      -1.113386     -3.251090      0.594107
  H      -1.141129     -1.525273      0.907790
  H      -2.131643     -1.973027     -1.298722
  H      -3.332204     -3.068358     -0.608874
  H      -4.401590     -0.890948     -0.956387
  H      -3.111121     -0.061206     -0.069136
  H      -5.118543     -0.400126      1.404569
  H      -5.025468     -2.143440      1.121329
  H      -3.961650     -1.493565      3.309759
  H      -2.826247     -0.458289      2.417280
  H     -10.350178     -5.654452      6.916433
  H     -10.483670     -5.313343      5.170696
  H     -10.874509     -6.933918      5.775353
  H      -8.642843     -7.358696      6.205289
  H      -7.964428     -5.156133      7.067001
  H      -6.831014     -5.996804      5.994746
  H      -7.055792     -3.575160      5.595553
  H      -8.751248     -3.760047      5.141389
  H      -8.718298     -6.085834      3.277362
  H      -9.335388     -4.485541      2.946498
  H      -9.062358     -5.451364      0.792328
  H      -7.489605     -6.147568      1.161407
  H      -7.741191     -3.823276     -0.270758
  H      -6.337146     -4.148633      0.754503
  H      -8.835262     -2.661122      1.712875
  H      -7.339406     -1.873613      1.218263
  H      -6.072046     -2.781607      3.015361
  H      -7.576026     -2.262051      3.750538
  H      -3.911099     -0.998848      9.192126
  H      -3.651881      0.229496      7.931875
  H      -2.287075     -0.292437      8.969111
  H      -2.392189     -1.319146      6.689760
  H      -2.777315     -3.178248      8.914245
  H      -1.218262     -2.512815      8.420851
  H      -2.021158     -3.473623      6.014292
  H      -1.045988     -4.409878      7.132873
  H      -1.516429     -6.502782      7.519487
  H      -3.144114     -7.190968      7.568728
  H      -2.230458     -6.899155      9.824419
  H      -1.890911     -5.201599      9.541722
  H      -4.360717     -6.352235     10.567396
  H      -4.013806     -4.649316     10.277908
  H      -5.992130     -5.243112      8.966727
  H      -5.178102     -6.632287      8.252813
  H      -4.485654     -3.672638      7.857028
  H      -5.210929     -4.721818      6.672250
  N      -4.449454     -3.041267      5.083602
  H      -4.229760     -2.356755      5.821422
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.303829669084
  N      -3.225992     -3.867558      2.316823
  C      -3.143965     -4.881877      1.269230
  C      -2.786578     -6.229055      1.873092
  N      -3.710509     -6.534493      2.984107
  C      -4.999350     -7.097323      2.523249
  C      -6.078504     -6.636976      3.487369
  N      -6.028276     -5.170112      3.559975
  Mo     -4.221576     -4.425509      3.998640
  N      -3.290957     -5.530255      5.514180
  C      -2.326713     -6.483290      4.984224
  C      -3.063029     -7.380289      4.004502
  H      -1.897161     -7.128358      5.763564
  H      -1.462158     -6.000842      4.476077
  H      -3.847124     -7.914370      4.559720
  H      -2.402851     -8.126927      3.524707
  H      -7.055229     -7.011552      3.155015
  H      -5.894272     -7.100268      4.475994
  H      -5.213027     -6.694581      1.523621
  H      -4.941513     -8.199334      2.450149
  H      -2.384314     -4.649405      0.511713
  H      -4.107288     -4.968866      0.724968
  H      -1.770825     -6.169176      2.289399
  H      -2.805499     -7.036560      1.115942
  C       1.382492     -1.423970      2.353957
  N       0.166911     -0.675897      2.654933
  C      -0.661048     -1.308063      3.684781
  C      -1.375145     -2.596619      3.262675
  C      -2.475935     -2.573402      2.163672
  C      -1.804000     -2.391973      0.782399
  C      -2.761782     -2.160865     -0.391849
  C      -3.716672     -0.998820     -0.110047
  C      -4.428144     -1.222348      1.223674
  C      -3.423451     -1.371874      2.364920
  C     -10.160995     -6.183616      5.864088
  N      -8.776714     -6.579835      5.623511
  C      -7.801288     -5.559247      6.019494
  C      -7.771337     -4.306066      5.143566
  C      -7.329800     -4.442080      3.661310
  C      -8.443853     -5.119006      2.829073
  C      -8.116363     -5.234082      1.332868
  C      -7.423306     -3.965717      0.792913
  C      -7.750620     -2.775600      1.692409
  C      -7.166441     -2.991898      3.094293
  C      -3.141942     -0.618635      8.418382
  N      -2.915139     -1.689759      7.452808
  C      -2.190600     -2.829747      8.029190
  C      -2.036363     -3.960908      7.006413
  C      -3.118484     -5.102083      6.934641
  C      -2.608048     -6.277654      7.811140
  C      -2.658985     -5.990061      9.316504
  C      -4.077731     -5.602052      9.800866
  C      -5.052257     -5.550947      8.623507
  C      -4.511682     -4.668056      7.498984
  H       1.963075     -1.707671      3.258546
  H       2.029854     -0.825897      1.698029
  H       1.131042     -2.351324      1.818365
  H       0.420592      0.261040      2.970525
  H      -0.056325     -1.564091      4.586297
  H      -1.410284     -0.569862      4.009251
  H      -0.638920     -3.370783      2.985086
  H      -1.867193     -2.968980      4.174719
  H      -1.119064     -3.230476      0.574075
  H      -1.157134     -1.507134      0.894239
  H      -2.174731     -1.966626     -1.304366
  H      -3.360305     -3.064217     -0.591163
  H      -4.444545     -0.892883     -0.930422
  H      -3.144643     -0.054624     -0.064955
  H      -5.124094     -0.396670      1.441792
  H      -5.034228     -2.140660      1.158885
  H      -3.940342     -1.486300      3.328603
  H      -2.815028     -0.453770      2.420887
  H     -10.338956     -5.785572      6.886845
  H     -10.462751     -5.404932      5.148271
  H     -10.821034     -7.048616      5.709788
  H      -8.584351     -7.430249      6.154973
  H      -7.977618     -5.221439      7.066163
  H      -6.804802     -6.022950      6.004467
  H      -7.062654     -3.609401      5.622282
  H      -8.755673     -3.807508      5.164065
  H      -8.714441     -6.090681      3.261666
  H      -9.336036     -4.484745      2.954752
  H      -9.056319     -5.410154      0.785021
  H      -7.485399     -6.116246      1.146705
  H      -7.722305     -3.772992     -0.248798
  H      -6.329428     -4.103557      0.790793
  H      -8.845248     -2.644198      1.742146
  H      -7.350541     -1.840896      1.270973
  H      -6.096111     -2.750830      3.075787
  H      -7.621495     -2.277843      3.798175
  H      -3.844406     -0.971089      9.189112
  H      -3.597838      0.244332      7.913478
  H      -2.219471     -0.277687      8.933286
  H      -2.362863     -1.329939      6.669177
  H      -2.755964     -3.163816      8.913612
  H      -1.191361     -2.521309      8.405683
  H      -2.004475     -3.493126      6.013521
  H      -1.053210     -4.438784      7.145253
  H      -1.567545     -6.518367      7.548766
  H      -3.208612     -7.174786      7.587531
  H      -2.303103     -6.884611      9.850329
  H      -1.937800     -5.193850      9.558569
  H      -4.435065     -6.308330     10.566133
  H      -4.054877     -4.610898     10.283850
  H      -6.030902     -5.165395      8.950899
  H      -5.237911     -6.571358      8.247128
  H      -4.475086     -3.628573      7.855451
  H      -5.219367     -4.659336      6.665839
  N      -4.430831     -3.028927      5.066503
  H      -4.232272     -2.357848      5.821863
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.304319455282
  N      -3.219121     -3.861001      2.318975
  C      -3.128916     -4.878001      1.274801
  C      -2.767983     -6.221893      1.882971
  N      -3.702044     -6.529877      2.984983
  C      -4.987579     -7.090165      2.512390
  C      -6.072985     -6.636592      3.471832
  N      -6.021344     -5.169061      3.556677
  Mo     -4.214120     -4.430336      3.997389
  N      -3.315709     -5.539167      5.525706
  C      -2.343380     -6.489118      5.003758
  C      -3.065776     -7.379342      4.009317
  H      -1.927805     -7.140653      5.785717
  H      -1.470679     -6.002337      4.514128
  H      -3.856443     -7.915209      4.553369
  H      -2.400886     -8.125087      3.534916
  H      -7.047111     -7.006285      3.127380
  H      -5.899136     -7.107887      4.458237
  H      -5.194213     -6.681228      1.513896
  H      -4.929606     -8.191687      2.433585
  H      -2.371089     -4.644047      0.516343
  H      -4.091905     -4.972306      0.730953
  H      -1.757524     -6.156051      2.310995
  H      -2.774851     -7.031108      1.127477
  C       1.396074     -1.452302      2.305919
  N       0.193824     -0.690214      2.625780
  C      -0.627061     -1.315880      3.665248
  C      -1.352867     -2.599568      3.250296
  C      -2.468267     -2.568427      2.165678
  C      -1.817796     -2.376225      0.775194
  C      -2.797769     -2.149887     -0.381346
  C      -3.751793     -0.991168     -0.083704
  C      -4.436269     -1.213458      1.264223
  C      -3.409284     -1.364569      2.385383
  C     -10.135371     -6.252726      5.852673
  N      -8.745731     -6.624215      5.605267
  C      -7.786804     -5.596059      6.019992
  C      -7.764224     -4.334046      5.155258
  C      -7.325037     -4.447821      3.671662
  C      -8.438458     -5.113001      2.827965
  C      -8.104016     -5.208272      1.331211
  C      -7.398380     -3.937743      0.814065
  C      -7.734844     -2.755978      1.721216
  C      -7.169956     -2.987780      3.129205
  C      -3.126440     -0.604839      8.373582
  N      -2.920058     -1.693730      7.423874
  C      -2.190256     -2.824917      8.009789
  C      -2.046129     -3.972681      7.004816
  C      -3.142015     -5.100865      6.942884
  C      -2.650505     -6.276774      7.828715
  C      -2.706894     -5.979740      9.331730
  C      -4.125092     -5.577393      9.805465
  C      -5.090920     -5.515652      8.621066
  C      -4.530775     -4.643431      7.498202
  H       1.983829     -1.748252      3.201850
  H       2.043053     -0.858962      1.645456
  H       1.125902     -2.373461      1.769030
  H       0.464401      0.241660      2.942389
  H      -0.015397     -1.575404      4.561012
  H      -1.368381     -0.572640      3.996128
  H      -0.624567     -3.376766      2.960604
  H      -1.837111     -2.973318      4.165272
  H      -1.128587     -3.207318      0.552077
  H      -1.176187     -1.486864      0.881446
  H      -2.229277     -1.956249     -1.305571
  H      -3.396932     -3.055801     -0.565396
  H      -4.496094     -0.890893     -0.889908
  H      -3.183329     -0.044259     -0.052436
  H      -5.125358     -0.385869      1.496217
  H      -5.045467     -2.130551      1.212962
  H      -3.909090     -1.476595      3.358188
  H      -2.797094     -0.448461      2.429390
  H     -10.319252     -5.879472      6.883643
  H     -10.447105     -5.462970      5.153661
  H     -10.783471     -7.123147      5.679389
  H      -8.540605     -7.480953      6.121475
  H      -7.980678     -5.267980      7.066791
  H      -6.784133     -6.047653      6.014451
  H      -7.060192     -3.638072      5.641824
  H      -8.751431     -3.841545      5.181340
  H      -8.712184     -6.089930      3.246179
  H      -9.328673     -4.477001      2.957624
  H      -9.042867     -5.366575      0.776067
  H      -7.479638     -6.092523      1.134189
  H      -7.680263     -3.734150     -0.230296
  H      -6.304986     -4.079041      0.828250
  H      -8.829693     -2.622885      1.758271
  H      -7.328033     -1.817716      1.314610
  H      -6.103177     -2.731408      3.138333
  H      -7.649669     -2.293459      3.836596
  H      -3.808963     -0.945209      9.167173
  H      -3.596978      0.247407      7.864063
  H      -2.192803     -0.252629      8.859864
  H      -2.381512     -1.352173      6.622637
  H      -2.746088     -3.144433      8.905910
  H      -1.186519     -2.510985      8.369710
  H      -2.003041     -3.518468      6.005577
  H      -1.069591     -4.459998      7.156598
  H      -1.611562     -6.532066      7.574308
  H      -3.260851     -7.167396      7.605474
  H      -2.360394     -6.872959      9.873801
  H      -1.981135     -5.187181      9.571806
  H      -4.495511     -6.281218     10.566721
  H      -4.094707     -4.587252     10.289942
  H      -6.066790     -5.116796      8.940312
  H      -5.288135     -6.533919      8.245225
  H      -4.478541     -3.604288      7.853605
  H      -5.234306     -4.624371      6.661368
  N      -4.396188     -3.023408      5.054764
  H      -4.217163     -2.373662      5.832719
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.304798696273
  N      -3.221161     -3.845066      2.317313
  C      -3.118330     -4.865423      1.277822
  C      -2.751309     -6.205002      1.890290
  N      -3.691874     -6.519589      2.984662
  C      -4.972880     -7.082354      2.503919
  C      -6.063388     -6.640069      3.461093
  N      -6.015764     -5.172983      3.557596
  Mo     -4.209297     -4.430334      3.995171
  N      -3.344769     -5.546565      5.536461
  C      -2.360059     -6.488262      5.022385
  C      -3.062503     -7.372607      4.010633
  H      -1.955462     -7.144803      5.806462
  H      -1.481394     -5.992564      4.552649
  H      -3.857556     -7.917066      4.539405
  H      -2.388315     -8.111424      3.538970
  H      -7.034618     -7.007828      3.106167
  H      -5.896732     -7.118354      4.445362
  H      -5.177315     -6.668686      1.506896
  H      -4.909276     -8.183150      2.419133
  H      -2.361412     -4.627556      0.519726
  H      -4.079251     -4.967806      0.731322
  H      -1.746352     -6.130831      2.330006
  H      -2.744407     -7.016228      1.137043
  C       1.400062     -1.450292      2.260695
  N       0.203966     -0.683035      2.592052
  C      -0.608280     -1.304451      3.641583
  C      -1.338540     -2.588553      3.237018
  C      -2.464411     -2.556053      2.162403
  C      -1.828236     -2.366004      0.764606
  C      -2.823403     -2.150432     -0.380250
  C      -3.773630     -0.989471     -0.080077
  C      -4.438657     -1.197118      1.279658
  C      -3.397309     -1.346122      2.386816
  C     -10.122499     -6.305004      5.860666
  N      -8.733337     -6.663247      5.595104
  C      -7.778292     -5.634356      6.017977
  C      -7.762149     -4.365364      5.163331
  C      -7.324226     -4.461155      3.679336
  C      -8.432834     -5.122493      2.826113
  C      -8.091490     -5.202026      1.329600
  C      -7.375849     -3.930486      0.831060
  C      -7.723806     -2.754103      1.740819
  C      -7.179962     -2.994148      3.155962
  C      -3.063312     -0.600559      8.362615
  N      -2.878440     -1.698244      7.419492
  C      -2.172080     -2.840310      8.011824
  C      -2.048240     -3.998414      7.016736
  C      -3.170506     -5.101475      6.951122
  C      -2.709627     -6.284227      7.843745
  C      -2.770611     -5.980876      9.345071
  C      -4.184744     -5.552785      9.806720
  C      -5.139151     -5.472412      8.614529
  C      -4.552537     -4.613383      7.494985
  H       1.995507     -1.748630      3.150593
  H       2.042977     -0.859832      1.593819
  H       1.120889     -2.370267      1.726673
  H       0.483481      0.246981      2.906730
  H       0.010866     -1.561025      4.532998
  H      -1.345243     -0.558861      3.976347
  H      -0.613664     -3.366595      2.941109
  H      -1.815307     -2.962477      4.155612
  H      -1.136197     -3.193393      0.537030
  H      -1.190309     -1.472970      0.860893
  H      -2.268782     -1.965737     -1.314585
  H      -3.424630     -3.058508     -0.546155
  H      -4.529816     -0.898635     -0.876294
  H      -3.205939     -0.041677     -0.067824
  H      -5.118716     -0.363021      1.514946
  H      -5.054114     -2.109967      1.245235
  H      -3.883907     -1.447915      3.367221
  H      -2.779294     -0.433515      2.414862
  H     -10.299206     -5.952479      6.900069
  H     -10.443749     -5.503021      5.180178
  H     -10.768378     -7.174643      5.675747
  H      -8.517102     -7.526419      6.095637
  H      -7.975458     -5.313773      7.066564
  H      -6.773805     -6.082209      6.013648
  H      -7.061099     -3.669450      5.654558
  H      -8.750921     -3.876550      5.195553
  H      -8.707527     -6.103464      3.233375
  H      -9.324242     -4.488494      2.958049
  H      -9.028584     -5.347673      0.768073
  H      -7.471341     -6.087230      1.124051
  H      -7.640905     -3.720204     -0.216317
  H      -6.283255     -4.075654      0.861285
  H      -8.819101     -2.621695      1.763460
  H      -7.312292     -1.813138      1.345926
  H      -6.117539     -2.721836      3.193596
  H      -7.683917     -2.316706      3.863036
  H      -3.749126     -0.924690      9.160023
  H      -3.520481      0.257347      7.850677
  H      -2.122182     -0.262896      8.844572
  H      -2.334381     -1.373446      6.615261
  H      -2.733125     -3.141481      8.911339
  H      -1.161876     -2.543091      8.367880
  H      -1.980283     -3.552612      6.014727
  H      -1.086356     -4.508231      7.186306
  H      -1.674406     -6.562165      7.598153
  H      -3.336338     -7.162749      7.617754
  H      -2.441929     -6.876497      9.894059
  H      -2.033381     -5.199127      9.585613
  H      -4.574270     -6.250815     10.563650
  H      -4.139865     -4.564030     10.292749
  H      -6.109260     -5.053489      8.925131
  H      -5.355233     -6.486161      8.237609
  H      -4.480203     -3.575612      7.850725
  H      -5.249592     -4.578997      6.653351
  N      -4.366684     -3.010298      5.039929
  H      -4.210679     -2.384418      5.842783
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305242126689
  N      -3.223325     -3.834517      2.316675
  C      -3.110724     -4.860068      1.282720
  C      -2.743099     -6.196240      1.899452
  N      -3.687949     -6.514333      2.989107
  C      -4.967729     -7.075675      2.502734
  C      -6.059907     -6.641619      3.461080
  N      -6.013092     -5.175878      3.569465
  Mo     -4.202898     -4.431438      3.997601
  N      -3.371911     -5.564436      5.548143
  C      -2.376539     -6.498402      5.038651
  C      -3.063338     -7.375704      4.012317
  H      -1.978694     -7.158899      5.822879
  H      -1.494340     -5.994978      4.583589
  H      -3.861351     -7.930108      4.525855
  H      -2.381612     -8.105735      3.538352
  H      -7.030098     -7.005572      3.098487
  H      -5.898634     -7.127457      4.442838
  H      -5.171943     -6.656198      1.507952
  H      -4.900484     -8.175784      2.410437
  H      -2.351699     -4.621929      0.527254
  H      -4.067931     -4.965827      0.730043
  H      -1.742116     -6.118015      2.347973
  H      -2.727785     -7.009605      1.148625
  C       1.405728     -1.439135      2.208723
  N       0.212947     -0.674481      2.557969
  C      -0.585188     -1.299173      3.616853
  C      -1.320677     -2.582893      3.221531
  C      -2.459991     -2.547412      2.160832
  C      -1.839405     -2.352412      0.756075
  C      -2.848519     -2.136607     -0.376026
  C      -3.793651     -0.974954     -0.063357
  C      -4.440623     -1.179979      1.305332
  C      -3.386906     -1.335093      2.398287
  C     -10.118651     -6.337695      5.859106
  N      -8.727538     -6.684073      5.590968
  C      -7.779482     -5.650728      6.020831
  C      -7.768575     -4.379681      5.171124
  C      -7.323789     -4.465867      3.688800
  C      -8.425395     -5.124181      2.825310
  C      -8.071901     -5.198350      1.331309
  C      -7.336622     -3.932941      0.847929
  C      -7.694859     -2.754640      1.750859
  C      -7.181314     -2.995640      3.176858
  C      -3.050132     -0.606126      8.332187
  N      -2.875588     -1.716511      7.402645
  C      -2.169280     -2.854328      8.003602
  C      -2.054394     -4.023581      7.021622
  C      -3.192148     -5.111841      6.958537
  C      -2.747545     -6.294360      7.860973
  C      -2.808502     -5.978838      9.359730
  C      -4.219569     -5.534429      9.814180
  C      -5.168425     -5.451022      8.618643
  C      -4.568961     -4.604813      7.495596
  H       2.013851     -1.739294      3.089294
  H       2.038775     -0.845886      1.534897
  H       1.121247     -2.357756      1.675238
  H       0.497033      0.253831      2.873794
  H       0.046593     -1.555840      4.499345
  H      -1.316483     -0.553421      3.963028
  H      -0.599621     -3.360723      2.915708
  H      -1.786405     -2.956886      4.144747
  H      -1.145574     -3.175303      0.518746
  H      -1.204264     -1.456993      0.847821
  H      -2.306756     -1.951849     -1.317876
  H      -3.452261     -3.044322     -0.534544
  H      -4.561121     -0.885603     -0.848943
  H      -3.225834     -0.027184     -0.061644
  H      -5.113098     -0.342164      1.549479
  H      -5.061144     -2.088785      1.278451
  H      -3.859775     -1.435992      3.385627
  H      -2.764748     -0.425189      2.417592
  H     -10.297429     -5.995379      6.901571
  H     -10.444110     -5.530483      5.186561
  H     -10.760523     -7.208272      5.665216
  H      -8.503173     -7.549089      6.084681
  H      -7.981450     -5.334330      7.069695
  H      -6.773311     -6.093360      6.021416
  H      -7.074146     -3.679705      5.665951
  H      -8.759780     -3.895859      5.203192
  H      -8.706650     -6.105618      3.226796
  H      -9.317254     -4.489407      2.953009
  H      -9.005227     -5.330582      0.760287
  H      -7.459667     -6.088981      1.124652
  H      -7.579268     -3.720021     -0.204334
  H      -6.246447     -4.089628      0.899468
  H      -8.790059     -2.618977      1.752517
  H      -7.273294     -1.815241      1.363728
  H      -6.122329     -2.713233      3.246101
  H      -7.708405     -2.327151      3.875673
  H      -3.730857     -0.916197      9.139609
  H      -3.507758      0.247356      7.813494
  H      -2.104039     -0.266223      8.802797
  H      -2.337001     -1.403970      6.589826
  H      -2.725276     -3.141266      8.911008
  H      -1.155494     -2.556656      8.348902
  H      -1.969883     -3.589477      6.015398
  H      -1.101737     -4.544611      7.207610
  H      -1.715029     -6.586235      7.621031
  H      -3.383310     -7.167462      7.639094
  H      -2.487897     -6.871852      9.917558
  H      -2.064613     -5.201358      9.594069
  H      -4.618071     -6.224824     10.573347
  H      -4.167120     -4.543645     10.295293
  H      -6.134624     -5.018947      8.923308
  H      -5.395697     -6.463907      8.246344
  H      -4.486045     -3.566255      7.847385
  H      -5.263240     -4.566559      6.651888
  N      -4.316666     -2.999632      5.030959
  H      -4.163209     -2.398689      5.854668
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305562016303
  N      -3.231925     -3.818861      2.320850
  C      -3.106005     -4.848276      1.291648
  C      -2.736565     -6.180626      1.913099
  N      -3.685996     -6.504292      2.996755
  C      -4.963070     -7.063933      2.500814
  C      -6.057279     -6.642458      3.461631
  N      -6.015345     -5.179166      3.583428
  Mo     -4.204704     -4.423282      4.005927
  N      -3.402376     -5.579015      5.562398
  C      -2.395562     -6.504549      5.056602
  C      -3.065637     -7.375731      4.015493
  H      -2.001607     -7.167700      5.840682
  H      -1.511395     -5.993358      4.613807
  H      -3.864809     -7.943544      4.512025
  H      -2.373478     -8.093104      3.537705
  H      -7.025661     -7.006331      3.093700
  H      -5.896481     -7.136698      4.439797
  H      -5.167553     -6.635320      1.509650
  H      -4.890755     -8.162846      2.397111
  H      -2.340722     -4.609091      0.542799
  H      -4.056446     -4.957593      0.728027
  H      -1.739190     -6.097331      2.369212
  H      -2.711767     -6.994553      1.162809
  C       1.401941     -1.408736      2.169287
  N       0.208776     -0.651568      2.533355
  C      -0.575635     -1.282502      3.598954
  C      -1.314477     -2.567510      3.212693
  C      -2.462794     -2.533487      2.162606
  C      -1.850945     -2.341396      0.753529
  C      -2.867370     -2.131786     -0.372871
  C      -3.810730     -0.969161     -0.057758
  C      -4.447910     -1.167862      1.316779
  C      -3.388566     -1.321234      2.403366
  C     -10.120983     -6.384036      5.848616
  N      -8.725485     -6.714626      5.583971
  C      -7.788643     -5.672960      6.019108
  C      -7.787086     -4.398996      5.175736
  C      -7.330396     -4.473633      3.695184
  C      -8.420544     -5.133153      2.819272
  C      -8.053508     -5.202103      1.328367
  C      -7.300505     -3.941208      0.861302
  C      -7.674255     -2.761496      1.755659
  C      -7.192239     -3.000243      3.192538
  C      -2.978296     -0.613935      8.301033
  N      -2.820132     -1.738066      7.385189
  C      -2.137301     -2.883384      7.999803
  C      -2.045150     -4.064634      7.030351
  C      -3.212234     -5.122318      6.968608
  C      -2.799840     -6.312155      7.879737
  C      -2.857664     -5.987288      9.376756
  C      -4.258988     -5.505337      9.824390
  C      -5.201716     -5.404836      8.625812
  C      -4.577974     -4.579643      7.499402
  H       2.022680     -1.706182      3.042060
  H       2.023253     -0.810791      1.488413
  H       1.117263     -2.328431      1.637322
  H       0.491791      0.277000      2.849669
  H       0.068669     -1.538970      4.472517
  H      -1.302994     -0.538294      3.956825
  H      -0.594584     -3.344494      2.901217
  H      -1.768885     -2.938323      4.141692
  H      -1.154400     -3.161620      0.514956
  H      -1.219564     -1.442658      0.839245
  H      -2.332409     -1.949069     -1.319196
  H      -3.471366     -3.040662     -0.525829
  H      -4.584799     -0.884416     -0.837612
  H      -3.243634     -0.020930     -0.066258
  H      -5.117127     -0.327292      1.561654
  H      -5.071097     -2.075107      1.296682
  H      -3.853227     -1.419997      3.394966
  H      -2.765748     -0.411424      2.415091
  H     -10.306974     -6.046226      6.891471
  H     -10.452294     -5.577486      5.177648
  H     -10.754009     -7.259815      5.648917
  H      -8.490968     -7.578231      6.075720
  H      -7.993712     -5.363953      7.069511
  H      -6.779181     -6.107080      6.019946
  H      -7.104453     -3.692172      5.677494
  H      -8.783408     -3.925256      5.205049
  H      -8.704818     -6.115943      3.216087
  H      -9.316474     -4.502230      2.941099
  H      -8.981736     -5.323717      0.746592
  H      -7.447065     -6.097124      1.121771
  H      -7.520187     -3.726244     -0.195783
  H      -6.212911     -4.106970      0.935607
  H      -8.769668     -2.627221      1.734911
  H      -7.246026     -1.822372      1.375865
  H      -6.137957     -2.705891      3.291700
  H      -7.743869     -2.339783      3.880120
  H      -3.672531     -0.898177      9.106856
  H      -3.412068      0.243891      7.769024
  H      -2.028595     -0.289645      8.775796
  H      -2.272349     -1.443083      6.571562
  H      -2.699097     -3.147467      8.910447
  H      -1.117845     -2.602566      8.342659
  H      -1.936633     -3.644192      6.020131
  H      -1.109578     -4.609718      7.233703
  H      -1.774298     -6.631142      7.644646
  H      -3.456432     -7.170540      7.660502
  H      -2.560265     -6.884593      9.940673
  H      -2.094981     -5.227307      9.608750
  H      -4.676707     -6.181352     10.586343
  H      -4.184424     -4.513414     10.300665
  H      -6.157226     -4.945806      8.925296
  H      -5.454284     -6.413560      8.257528
  H      -4.472120     -3.541478      7.846845
  H      -5.268904     -4.530339      6.653622
  N      -4.276098     -2.981431      5.027516
  H      -4.114531     -2.397042      5.863345
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305698885321
  N      -3.242294     -3.806419      2.312040
  C      -3.105463     -4.841926      1.289322
  C      -2.730578     -6.168596      1.918021
  N      -3.683322     -6.492347      2.998839
  C      -4.959014     -7.051139      2.495335
  C      -6.054244     -6.639528      3.460215
  N      -6.019488     -5.177678      3.589063
  Mo     -4.208012     -4.408483      4.005737
  N      -3.421535     -5.581927      5.566938
  C      -2.405443     -6.499876      5.064330
  C      -3.064197     -7.370145      4.014030
  H      -2.011479     -7.162086      5.849078
  H      -1.521829     -5.982439      4.627808
  H      -3.861957     -7.948988      4.499442
  H      -2.363293     -8.076202      3.532672
  H      -7.021330     -7.007821      3.093922
  H      -5.887237     -7.138102      4.435375
  H      -5.164983     -6.613676      1.508369
  H      -4.882271     -8.148633      2.381084
  H      -2.335749     -4.602198      0.545104
  H      -4.050506     -4.957646      0.718554
  H      -1.735074     -6.077471      2.376761
  H      -2.698707     -6.985573      1.171048
  C       1.397575     -1.396028      2.141395
  N       0.204383     -0.642464      2.510969
  C      -0.572041     -1.274527      3.582130
  C      -1.315057     -2.559041      3.200411
  C      -2.465212     -2.523015      2.153992
  C      -1.852663     -2.334895      0.744846
  C      -2.867007     -2.124965     -0.382923
  C      -3.804622     -0.956966     -0.069575
  C      -4.443326     -1.151119      1.305008
  C      -3.387043     -1.308101      2.393921
  C     -10.102429     -6.407094      5.858743
  N      -8.702444     -6.720857      5.597074
  C      -7.779082     -5.664838      6.026536
  C      -7.797424     -4.396380      5.176669
  C      -7.337655     -4.476133      3.696308
  C      -8.424817     -5.144246      2.823837
  C      -8.056038     -5.223464      1.334111
  C      -7.290420     -3.970971      0.865189
  C      -7.673453     -2.782198      1.742846
  C      -7.205213     -3.005484      3.186507
  C      -2.935273     -0.633129      8.341791
  N      -2.792487     -1.750966      7.415320
  C      -2.120392     -2.909622      8.016741
  C      -2.046709     -4.087475      7.040557
  C      -3.230558     -5.126608      6.973105
  C      -2.838787     -6.323404      7.886195
  C      -2.895520     -5.995961      9.382824
  C      -4.290141     -5.491994      9.827199
  C      -5.228813     -5.380954      8.626629
  C      -4.591114     -4.566115      7.499790
  H       2.027607     -1.685042      3.010395
  H       2.009873     -0.799661      1.450943
  H       1.112585     -2.320334      1.617423
  H       0.484537      0.288724      2.822045
  H       0.079888     -1.533070      4.449417
  H      -1.295399     -0.530162      3.948204
  H      -0.596274     -3.336611      2.887846
  H      -1.766646     -2.925444      4.134642
  H      -1.156116     -3.155679      0.508849
  H      -1.221243     -1.435921      0.829405
  H      -2.330396     -1.945004     -1.328918
  H      -3.474319     -3.031651     -0.536318
  H      -4.578628     -0.869158     -0.849169
  H      -3.232262     -0.011963     -0.079958
  H      -5.110416     -0.308108      1.547505
  H      -5.069721     -2.056197      1.283656
  H      -3.852834     -1.406451      3.384698
  H      -2.761136     -0.400180      2.407503
  H     -10.294447     -6.064990      6.899131
  H     -10.444081     -5.609380      5.182354
  H     -10.723361     -7.292427      5.663465
  H      -8.456602     -7.578087      6.094159
  H      -7.983948     -5.355876      7.076923
  H      -6.763629     -6.084863      6.024400
  H      -7.126953     -3.675065      5.674051
  H      -8.800941     -3.937579      5.203110
  H      -8.707308     -6.124939      3.228016
  H      -9.323678     -4.516358      2.940919
  H      -8.983665     -5.339989      0.750345
  H      -7.457098     -6.124785      1.132321
  H      -7.496179     -3.764424     -0.196479
  H      -6.204967     -4.141718      0.956133
  H      -8.769130     -2.651808      1.710405
  H      -7.244449     -1.846181      1.357090
  H      -6.153942     -2.701781      3.295342
  H      -7.771063     -2.344894      3.862187
  H      -3.633160     -0.912815      9.146004
  H      -3.356581      0.234989      7.816409
  H      -1.981220     -0.325414      8.818761
  H      -2.242978     -1.452023      6.604862
  H      -2.679386     -3.171911      8.929451
  H      -1.095778     -2.643854      8.355825
  H      -1.927315     -3.666968      6.031392
  H      -1.120730     -4.648308      7.245140
  H      -1.817476     -6.657244      7.654298
  H      -3.507507     -7.171892      7.665606
  H      -2.613027     -6.897377      9.947937
  H      -2.121772     -5.247560      9.616003
  H      -4.718968     -6.159258     10.590745
  H      -4.202525     -4.499820     10.300865
  H      -6.177763     -4.906643      8.923127
  H      -5.494311     -6.386709      8.260163
  H      -4.473965     -3.529065      7.846302
  H      -5.280117     -4.511230      6.652176
  N      -4.249580     -2.960248      5.018322
  H      -4.073543     -2.376975      5.853129
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305800766954
  N      -3.251705     -3.799840      2.323160
  C      -3.102122     -4.830885      1.297360
  C      -2.723628     -6.157999      1.924489
  N      -3.681531     -6.490780      2.997212
  C      -4.953486     -7.046696      2.481886
  C      -6.052343     -6.649016      3.448505
  N      -6.024314     -5.188854      3.589376
  Mo     -4.218530     -4.409147      4.014436
  N      -3.448213     -5.597612      5.575826
  C      -2.422074     -6.506484      5.072127
  C      -3.066378     -7.373925      4.009955
  H      -2.028011     -7.171358      5.854446
  H      -1.539767     -5.980322      4.643950
  H      -3.862500     -7.964190      4.483883
  H      -2.354722     -8.068905      3.528297
  H      -7.016934     -7.021163      3.080482
  H      -5.880390     -7.154614      4.419418
  H      -5.157963     -6.597202      1.500096
  H      -4.874537     -8.142672      2.354691
  H      -2.326261     -4.586443      0.561157
  H      -4.041258     -4.949543      0.718142
  H      -1.730675     -6.062940      2.387589
  H      -2.682533     -6.970357      1.172499
  C       1.389221     -1.380341      2.166002
  N       0.194891     -0.634118      2.546795
  C      -0.576990     -1.279915      3.612155
  C      -1.323853     -2.560281      3.220242
  C      -2.473349     -2.516404      2.174807
  C      -1.859004     -2.318204      0.768056
  C      -2.871734     -2.105284     -0.360845
  C      -3.813534     -0.941536     -0.042499
  C      -4.453656     -1.145269      1.330574
  C      -3.398085     -1.304985      2.420897
  C     -10.119651     -6.430399      5.848601
  N      -8.719551     -6.746178      5.587734
  C      -7.794902     -5.691567      6.015716
  C      -7.811766     -4.419956      5.169777
  C      -7.344753     -4.492959      3.691234
  C      -8.427162     -5.160299      2.811737
  C      -8.056616     -5.230694      1.321425
  C      -7.283159     -3.978437      0.863841
  C      -7.673397     -2.792162      1.741751
  C      -7.215167     -3.019078      3.188525
  C      -2.852077     -0.617106      8.241805
  N      -2.734258     -1.760503      7.342391
  C      -2.085948     -2.918177      7.971724
  C      -2.038041     -4.119837      7.023017
  C      -3.241533     -5.135496      6.978021
  C      -2.869500     -6.332530      7.899962
  C      -2.908423     -5.991885      9.394128
  C      -4.287715     -5.450942      9.843895
  C      -5.233769     -5.332063      8.649215
  C      -4.587825     -4.543056      7.508385
  H       2.023791     -1.673343      3.030519
  H       1.996183     -0.776052      1.477578
  H       1.105280     -2.301833      1.636412
  H       0.472137      0.294952      2.866472
  H       0.078947     -1.550141      4.472871
  H      -1.299010     -0.540375      3.991057
  H      -0.605220     -3.335758      2.901750
  H      -1.772441     -2.929625      4.153503
  H      -1.159129     -3.135153      0.528399
  H      -1.231970     -1.416776      0.859927
  H      -2.332769     -1.917509     -1.304110
  H      -3.476182     -3.012556     -0.522021
  H      -4.586968     -0.851359     -0.822460
  H      -3.243617      0.005019     -0.046174
  H      -5.122490     -0.304581      1.576811
  H      -5.078534     -2.051953      1.303408
  H      -3.866737     -1.410920      3.409516
  H      -2.775100     -0.395001      2.442148
  H     -10.311887     -6.084654      6.887805
  H     -10.460758     -5.635323      5.168808
  H     -10.740087     -7.316884      5.656318
  H      -8.474098     -7.602143      6.087679
  H      -7.996825     -5.385992      7.067555
  H      -6.779691     -6.113184      6.006907
  H      -7.146681     -3.699214      5.674851
  H      -8.817121     -3.964482      5.191163
  H      -8.705759     -6.144299      3.211393
  H      -9.329041     -4.537032      2.929920
  H      -8.983930     -5.336329      0.735064
  H      -7.462914     -6.134101      1.113222
  H      -7.478547     -3.767693     -0.199092
  H      -6.199196     -4.151507      0.965933
  H      -8.769141     -2.663611      1.702484
  H      -7.242961     -1.854648      1.360926
  H      -6.166141     -2.710249      3.306016
  H      -7.792227     -2.364849      3.861010
  H      -3.560130     -0.859373      9.049378
  H      -3.249206      0.247618      7.692289
  H      -1.892279     -0.321312      8.714819
  H      -2.177827     -1.492438      6.525258
  H      -2.648680     -3.148612      8.890768
  H      -1.055961     -2.664708      8.303982
  H      -1.910320     -3.723805      6.004669
  H      -1.123735     -4.695711      7.239066
  H      -1.857652     -6.690768      7.663813
  H      -3.559546     -7.166722      7.690751
  H      -2.644345     -6.896151      9.963845
  H      -2.115627     -5.260443      9.617057
  H      -4.726215     -6.099449     10.618228
  H      -4.173468     -4.455874     10.305865
  H      -6.169449     -4.833575      8.948262
  H      -5.523498     -6.336249      8.295496
  H      -4.447284     -3.504488      7.840917
  H      -5.282559     -4.487239      6.665494
  N      -4.249556     -2.965474      5.028251
  H      -4.066473     -2.380744      5.859965
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305900674016
  N      -3.253644     -3.801290      2.313933
  C      -3.106469     -4.833038      1.288603
  C      -2.723815     -6.159639      1.917013
  N      -3.678777     -6.489962      2.992901
  C      -4.951575     -7.047810      2.482002
  C      -6.048574     -6.647648      3.449435
  N      -6.021221     -5.186728      3.585102
  Mo     -4.216570     -4.405139      4.008850
  N      -3.442263     -5.588294      5.571660
  C      -2.416302     -6.497050      5.068686
  C      -3.061291     -7.367737      4.008402
  H      -2.021687     -7.161136      5.851586
  H      -1.534730     -5.970575      4.639730
  H      -3.855649     -7.957285      4.486107
  H      -2.348977     -8.063731      3.529301
  H      -7.014174     -7.022712      3.087148
  H      -5.871571     -7.149379      4.421398
  H      -5.157961     -6.599849      1.500236
  H      -4.873721     -8.144048      2.357060
  H      -2.333905     -4.588188      0.549116
  H      -4.048298     -4.954440      0.714718
  H      -1.729395     -6.061747      2.376014
  H      -2.684013     -6.973425      1.166562
  C       1.392536     -1.399898      2.164594
  N       0.200757     -0.649545      2.544827
  C      -0.573358     -1.293382      3.609456
  C      -1.324953     -2.570158      3.213758
  C      -2.472935     -2.520235      2.166895
  C      -1.858776     -2.321911      0.760156
  C      -2.872513     -2.109208     -0.367892
  C      -3.813084     -0.944374     -0.049814
  C      -4.451937     -1.146557      1.324058
  C      -3.394493     -1.306315      2.413423
  C     -10.106801     -6.437900      5.846866
  N      -8.707321     -6.752528      5.580340
  C      -7.781726     -5.700555      6.012362
  C      -7.802464     -4.424186      5.172651
  C      -7.340287     -4.492483      3.693083
  C      -8.425944     -5.158293      2.816165
  C      -8.061586     -5.222397      1.323515
  C      -7.291265     -3.967931      0.866672
  C      -7.679365     -2.784662      1.749828
  C      -7.212825     -3.016738      3.193649
  C      -2.864658     -0.616713      8.277676
  N      -2.749090     -1.751943      7.367325
  C      -2.094767     -2.912345      7.984797
  C      -2.043280     -4.107385      7.027566
  C      -3.242337     -5.127181      6.976579
  C      -2.871666     -6.324982      7.896507
  C      -2.912397     -5.986106      9.390939
  C      -4.291461     -5.444388      9.839828
  C      -5.237112     -5.326563      8.644362
  C      -4.590980     -4.537797      7.503772
  H       2.026505     -1.693130      3.029408
  H       2.000903     -0.798966      1.474641
  H       1.104875     -2.321581      1.637630
  H       0.479945      0.279342      2.863040
  H       0.080918     -1.568955      4.469728
  H      -1.293245     -0.552488      3.989777
  H      -0.609105     -3.347943      2.895138
  H      -1.776769     -2.939478      4.146386
  H      -1.160212     -3.139725      0.519774
  H      -1.230869     -1.421162      0.851709
  H      -2.333939     -1.923351     -1.311656
  H      -3.477851     -3.016208     -0.526348
  H      -4.586944     -0.853282     -0.829086
  H      -3.241764      0.001292     -0.053710
  H      -5.120007     -0.305588      1.570818
  H      -5.076837     -2.053375      1.299118
  H      -3.864350     -1.410889      3.401432
  H      -2.770286     -0.397378      2.435186
  H     -10.296031     -6.098047      6.888443
  H     -10.450124     -5.639836      5.171998
  H     -10.726840     -7.324128      5.652243
  H      -8.462214     -7.611511      6.075184
  H      -7.981353     -5.400876      7.066296
  H      -6.765646     -6.120665      5.996370
  H      -7.136504     -3.705769      5.679661
  H      -8.808545     -3.970754      5.197488
  H      -8.698666     -6.144830      3.213419
  H      -9.328057     -4.537109      2.940440
  H      -8.991892     -5.323902      0.741281
  H      -7.469399     -6.125065      1.108615
  H      -7.489829     -3.755064     -0.195134
  H      -6.206686     -4.137930      0.966186
  H      -8.775225     -2.656409      1.716579
  H      -7.251097     -1.845616      1.369905
  H      -6.163332     -2.708618      3.303897
  H      -7.786808     -2.365072      3.871069
  H      -3.566421     -0.868945      9.087441
  H      -3.268416      0.250965      7.737796
  H      -1.902813     -0.321700      8.746673
  H      -2.197013     -1.475489      6.550226
  H      -2.654703     -3.153974      8.902728
  H      -1.065203     -2.657332      8.317094
  H      -1.918826     -3.703967      6.011964
  H      -1.125996     -4.680584      7.237987
  H      -1.859361     -6.682475      7.661509
  H      -3.561726     -7.158181      7.684219
  H      -2.650136     -6.891539      9.959568
  H      -2.119811     -5.255255      9.616035
  H      -4.730720     -6.091801     10.614531
  H      -4.176264     -4.448921     10.300392
  H      -6.173240     -4.828619      8.942573
  H      -5.525491     -6.331289      8.291887
  H      -4.452007     -3.498671      7.834814
  H      -5.284743     -4.484514      6.659949
  N      -4.259022     -2.964056      5.026026
  H      -4.075964     -2.369364      5.849947
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305954990368
  N      -3.259492     -3.798751      2.307830
  C      -3.110069     -4.829771      1.282504
  C      -2.722126     -6.155660      1.910216
  N      -3.676335     -6.487621      2.985738
  C      -4.948478     -7.047353      2.475092
  C      -6.046284     -6.650287      3.443743
  N      -6.022481     -5.188734      3.580026
  Mo     -4.218806     -4.405607      4.003949
  N      -3.451337     -5.589322      5.569823
  C      -2.421056     -6.493169      5.067791
  C      -3.058932     -7.363337      4.002710
  H      -2.028311     -7.159011      5.850561
  H      -1.539443     -5.961893      4.644874
  H      -3.852370     -7.956225      4.477725
  H      -2.342572     -8.056680      3.526037
  H      -7.011540     -7.027838      3.083408
  H      -5.866251     -7.151791      4.415151
  H      -5.155662     -6.597084      1.494742
  H      -4.869146     -8.143168      2.347980
  H      -2.340619     -4.581100      0.541274
  H      -4.053352     -4.954733      0.712041
  H      -1.728345     -6.053680      2.369687
  H      -2.679254     -6.969959      1.160684
  C       1.393075     -1.419146      2.165296
  N       0.205593     -0.665194      2.551265
  C      -0.568230     -1.310105      3.615326
  C      -1.325113     -2.581829      3.213458
  C      -2.472860     -2.520627      2.166998
  C      -1.860051     -2.317005      0.760056
  C      -2.875774     -2.095875     -0.364425
  C      -3.808707     -0.926762     -0.040491
  C      -4.444803     -1.129754      1.334205
  C      -3.385499     -1.300921      2.420404
  C     -10.091388     -6.454042      5.846261
  N      -8.689769     -6.761117      5.582181
  C      -7.771141     -5.703994      6.017409
  C      -7.799737     -4.428517      5.175609
  C      -7.341218     -4.497170      3.695261
  C      -8.430154     -5.161661      2.820995
  C      -8.065772     -5.226849      1.328064
  C      -7.288887     -3.976656      0.872618
  C      -7.679295     -2.790494      1.751239
  C      -7.216702     -3.020971      3.197149
  C      -2.861606     -0.609231      8.267829
  N      -2.754300     -1.746584      7.359076
  C      -2.102986     -2.907549      7.978096
  C      -2.053018     -4.106005      7.025168
  C      -3.252803     -5.125095      6.974895
  C      -2.883632     -6.321881      7.894614
  C      -2.917830     -5.978656      9.388137
  C      -4.292749     -5.430016      9.840248
  C      -5.243202     -5.316624      8.648047
  C      -4.600879     -4.534676      7.500752
  H       2.029050     -1.716410      3.027147
  H       2.001209     -0.819740      1.474021
  H       1.099270     -2.338787      1.638476
  H       0.488695      0.261995      2.870791
  H       0.086002     -1.593390      4.473111
  H      -1.284752     -0.568637      4.000710
  H      -0.613257     -3.361605      2.891358
  H      -1.780527     -2.954081      4.143985
  H      -1.164718     -3.135745      0.513901
  H      -1.228497     -1.419277      0.854983
  H      -2.338952     -1.911237     -1.309277
  H      -3.486447     -2.999296     -0.521606
  H      -4.584022     -0.828303     -0.817269
  H      -3.231562      0.015328     -0.042363
  H      -5.107133     -0.286017      1.586262
  H      -5.074272     -2.032760      1.308178
  H      -3.856019     -1.405796      3.407904
  H      -2.754981     -0.396703      2.446013
  H     -10.283932     -6.116092      6.887692
  H     -10.437935     -5.657788      5.171172
  H     -10.705861     -7.343845      5.650650
  H      -8.442709     -7.619471      6.076882
  H      -7.975994     -5.404285      7.070249
  H      -6.751862     -6.116320      6.003847
  H      -7.136478     -3.706460      5.680842
  H      -8.808051     -3.980506      5.201029
  H      -8.702434     -6.147766      3.218748
  H      -9.330393     -4.538219      2.945506
  H      -8.997106     -5.319420      0.746060
  H      -7.480106     -6.133227      1.111420
  H      -7.479099     -3.766962     -0.191194
  H      -6.205485     -4.147981      0.981718
  H      -8.774770     -2.660812      1.714568
  H      -7.248715     -1.852781      1.370860
  H      -6.168811     -2.709442      3.310966
  H      -7.796455     -2.372751      3.872784
  H      -3.558745     -0.858604      9.082181
  H      -3.266603      0.258248      7.728736
  H      -1.896172     -0.316106      8.730169
  H      -2.203359     -1.474388      6.540049
  H      -2.663180     -3.146624      8.896646
  H      -1.072659     -2.654034      8.308940
  H      -1.926548     -3.706206      6.008511
  H      -1.136213     -4.678706      7.238730
  H      -1.873075     -6.683008      7.657845
  H      -3.577363     -7.152414      7.684760
  H      -2.656800     -6.883159      9.958646
  H      -2.122237     -5.249518      9.607725
  H      -4.730513     -6.071354     10.620632
  H      -4.171504     -4.432161     10.293719
  H      -6.177306     -4.815719      8.947372
  H      -5.534407     -6.322568      8.303195
  H      -4.461033     -3.493764      7.825096
  H      -5.297155     -4.486692      6.658610
  N      -4.261946     -2.966240      5.023049
  H      -4.080203     -2.369899      5.845731
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305982243104
  N      -3.269271     -3.796151      2.304215
  C      -3.117148     -4.827150      1.279408
  C      -2.724433     -6.152272      1.906502
  N      -3.675205     -6.487442      2.983269
  C      -4.947295     -7.049739      2.476243
  C      -6.043843     -6.655370      3.447383
  N      -6.023106     -5.194248      3.583101
  Mo     -4.221052     -4.405599      4.003449
  N      -3.458590     -5.592242      5.570833
  C      -2.423692     -6.490493      5.068298
  C      -3.054880     -7.360924      4.000188
  H      -2.029711     -7.156926      5.850095
  H      -1.543586     -5.954090      4.648516
  H      -3.845864     -7.959340      4.472286
  H      -2.333573     -8.049604      3.524313
  H      -7.009425     -7.034995      3.089831
  H      -5.860342     -7.155803      4.418804
  H      -5.157881     -6.599197      1.496667
  H      -4.866023     -8.145342      2.348328
  H      -2.350084     -4.575509      0.536925
  H      -4.061010     -4.954948      0.710579
  H      -1.730562     -6.046907      2.365296
  H      -2.679438     -6.966525      1.157080
  C       1.388036     -1.419672      2.161822
  N       0.201261     -0.669465      2.557155
  C      -0.568179     -1.321614      3.619622
  C      -1.328014     -2.590232      3.212996
  C      -2.476560     -2.521273      2.167936
  C      -1.865110     -2.314719      0.760594
  C      -2.882830     -2.089043     -0.361116
  C      -3.811497     -0.917847     -0.033141
  C      -4.445078     -1.121026      1.342599
  C      -3.384135     -1.298681      2.425885
  C     -10.102478     -6.461141      5.834909
  N      -8.701176     -6.770956      5.572194
  C      -7.780647     -5.717165      6.012400
  C      -7.806271     -4.438981      5.174537
  C      -7.342041     -4.503750      3.695835
  C      -8.426992     -5.167061      2.815685
  C      -8.056435     -5.227626      1.323796
  C      -7.272338     -3.979556      0.876537
  C      -7.668286     -2.793540      1.752841
  C      -7.216973     -3.026109      3.202178
  C      -2.844298     -0.607509      8.265010
  N      -2.748176     -1.747233      7.357975
  C      -2.097628     -2.909715      7.975015
  C      -2.053880     -4.109190      7.023168
  C      -3.257393     -5.124264      6.974604
  C      -2.891515     -6.319915      7.896760
  C      -2.916627     -5.970207      9.389013
  C      -4.284749     -5.407639      9.844591
  C      -5.241762     -5.299342      8.657349
  C      -4.603545     -4.529446      7.499402
  H       2.028679     -1.720322      3.018975
  H       1.991957     -0.816192      1.470451
  H       1.092813     -2.337127      1.632069
  H       0.484551      0.255985      2.881403
  H       0.089477     -1.611142      4.472758
  H      -1.282493     -0.582474      4.013357
  H      -0.618430     -3.370628      2.887412
  H      -1.783020     -2.965058      4.142416
  H      -1.171499     -3.133803      0.510892
  H      -1.231813     -1.418490      0.856943
  H      -2.347920     -1.904711     -1.307067
  H      -3.496368     -2.990691     -0.517607
  H      -4.588208     -0.815541     -0.808016
  H      -3.231379      0.022399     -0.034657
  H      -5.103620     -0.275294      1.597898
  H      -5.077629     -2.021641      1.316900
  H      -3.853640     -1.403654      3.413968
  H      -2.749929     -0.397252      2.452331
  H     -10.295293     -6.124714      6.876730
  H     -10.446174     -5.662757      5.160914
  H     -10.718825     -7.349081      5.636944
  H      -8.457523     -7.631410      6.064908
  H      -7.986029     -5.420346      7.065839
  H      -6.762220     -6.131150      5.998715
  H      -7.145014     -3.718273      5.684210
  H      -8.814586     -3.991130      5.197476
  H      -8.699416     -6.154500      3.209690
  H      -9.328153     -4.544605      2.938257
  H      -8.986102     -5.311939      0.737809
  H      -7.474870     -6.136053      1.104677
  H      -7.451518     -3.769291     -0.189040
  H      -6.190509     -4.153312      0.996822
  H      -8.763300     -2.662573      1.708089
  H      -7.233775     -1.856011      1.376856
  H      -6.170459     -2.712546      3.325673
  H      -7.803955     -2.381258      3.874711
  H      -3.536725     -0.852018      9.084817
  H      -3.249040      0.260820      7.727216
  H      -1.874150     -0.318340      8.719846
  H      -2.201441     -1.478932      6.534718
  H      -2.654789     -3.146740      8.895859
  H      -1.065236     -2.658831      8.301361
  H      -1.926022     -3.711044      6.006000
  H      -1.138929     -4.684575      7.237226
  H      -1.884165     -6.688011      7.657466
  H      -3.591310     -7.146628      7.692294
  H      -2.660312     -6.873990      9.962708
  H      -2.114234     -5.246340      9.601366
  H      -4.721895     -6.038105     10.634015
  H      -4.153382     -4.406150     10.287053
  H      -6.171650     -4.791590      8.958386
  H      -5.540053     -6.306774      8.323309
  H      -4.462099     -3.485475      7.812963
  H      -5.303080     -4.489431      6.659698
  N      -4.261767     -2.966442      5.022416
  H      -4.078031     -2.365375      5.841613
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.305999598585
  N      -3.273520     -3.792245      2.301102
  C      -3.119527     -4.822608      1.275872
  C      -2.725065     -6.147721      1.901557
  N      -3.674668     -6.485401      2.978030
  C      -4.946750     -7.048144      2.471895
  C      -6.042829     -6.655789      3.444158
  N      -6.023968     -5.195123      3.580457
  Mo     -4.222850     -4.403891      4.001041
  N      -3.465434     -5.595124      5.569268
  C      -2.428504     -6.491285      5.067352
  C      -3.054589     -7.359044      3.995110
  H      -2.036869     -7.160290      5.848301
  H      -1.547013     -5.953103      4.652370
  H      -3.845638     -7.961003      4.462739
  H      -2.330043     -8.045109      3.520340
  H      -7.008709     -7.035737      3.087235
  H      -5.858619     -7.156305      4.415465
  H      -5.158333     -6.597015      1.492701
  H      -4.864437     -8.143573      2.342967
  H      -2.353823     -4.568446      0.533072
  H      -4.063536     -4.951101      0.707235
  H      -1.731601     -6.041288      2.361460
  H      -2.678560     -6.961569      1.151794
  C       1.390747     -1.424781      2.160003
  N       0.206839     -0.676108      2.566824
  C      -0.560229     -1.335583      3.625973
  C      -1.325014     -2.599021      3.213122
  C      -2.474980     -2.520097      2.170202
  C      -1.865670     -2.307880      0.762549
  C      -2.886253     -2.075469     -0.355208
  C      -3.810254     -0.902751     -0.020136
  C      -4.440457     -1.108796      1.356696
  C      -3.377359     -1.295428      2.435826
  C     -10.082442     -6.487853      5.844812
  N      -8.679148     -6.785877      5.578333
  C      -7.766348     -5.724024      6.015625
  C      -7.804955     -4.446211      5.177674
  C      -7.343616     -4.506905      3.697289
  C      -8.427458     -5.172149      2.816919
  C      -8.057686     -5.228693      1.324566
  C      -7.272910     -3.980592      0.880052
  C      -7.672847     -2.795464      1.755685
  C      -7.224678     -3.027848      3.206228
  C      -2.834512     -0.601763      8.231642
  N      -2.738081     -1.750466      7.336246
  C      -2.102703     -2.912597      7.969937
  C      -2.056259     -4.118444      7.026803
  C      -3.266124     -5.125912      6.972868
  C      -2.912513     -6.322674      7.898894
  C      -2.935578     -5.968423      9.390315
  C      -4.296198     -5.384849      9.842509
  C      -5.253869     -5.276919      8.656042
  C      -4.611055     -4.522234      7.490306
  H       2.034880     -1.734017      3.011493
  H       1.992698     -0.816505      1.471054
  H       1.091667     -2.337197      1.623588
  H       0.493014      0.245827      2.898442
  H       0.099894     -1.633107      4.474556
  H      -1.271008     -0.597712      4.028353
  H      -0.619309     -3.381187      2.883126
  H      -1.780759     -2.977284      4.140124
  H      -1.173607     -3.126630      0.507311
  H      -1.230447     -1.413349      0.861634
  H      -2.354252     -1.889778     -1.302558
  H      -3.502777     -2.975156     -0.512068
  H      -4.588906     -0.794945     -0.792411
  H      -3.227039      0.035640     -0.020160
  H      -5.095300     -0.261729      1.617313
  H      -5.076106     -2.007175      1.329970
  H      -3.844559     -1.402384      3.425011
  H      -2.739004     -0.397053      2.463943
  H     -10.274525     -6.150565      6.886518
  H     -10.435523     -5.694017      5.170181
  H     -10.691824     -7.381522      5.651099
  H      -8.427104     -7.644106      6.070856
  H      -7.970867     -5.428562      7.069612
  H      -6.744648     -6.129126      5.999624
  H      -7.147507     -3.720245      5.685320
  H      -8.816374     -4.005789      5.204064
  H      -8.696058     -6.161228      3.209290
  H      -9.330445     -4.552584      2.941240
  H      -8.988321     -5.308903      0.739273
  H      -7.478262     -6.137620      1.101352
  H      -7.448189     -3.770993     -0.186351
  H      -6.191437     -4.153405      1.004759
  H      -8.768051     -2.666241      1.708582
  H      -7.239148     -1.857016      1.381414
  H      -6.180150     -2.708661      3.334814
  H      -7.817520     -2.387762      3.878124
  H      -3.536093     -0.833802      9.047452
  H      -3.228044      0.264777      7.682765
  H      -1.866215     -0.315941      8.692695
  H      -2.180544     -1.493779      6.516122
  H      -2.672440     -3.139004      8.885660
  H      -1.072334     -2.666503      8.306316
  H      -1.915036     -3.727800      6.008445
  H      -1.147154     -4.697852      7.254396
  H      -1.908418     -6.701177      7.662282
  H      -3.619808     -7.143262      7.695376
  H      -2.692134     -6.873426      9.967684
  H      -2.123489     -5.254872      9.600977
  H      -4.739303     -6.001687     10.639308
  H      -4.151645     -4.380331     10.274016
  H      -6.178364     -4.757713      8.954606
  H      -5.563326     -6.284323      8.331655
  H      -4.466482     -3.475475      7.793621
  H      -5.309581     -4.487834      6.649748
  N      -4.259964     -2.965887      5.021304
  H      -4.072082     -2.360588      5.836749
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306016721782
  N      -3.274241     -3.791171      2.303025
  C      -3.119909     -4.821810      1.278103
  C      -2.723763     -6.146030      1.903692
  N      -3.673282     -6.485083      2.979743
  C      -4.944683     -7.048716      2.472986
  C      -6.041822     -6.656930      3.444013
  N      -6.023496     -5.196262      3.581707
  Mo     -4.223139     -4.403844      4.002641
  N      -3.464031     -5.594300      5.570953
  C      -2.426560     -6.489817      5.068934
  C      -3.052405     -7.357919      3.996921
  H      -2.034616     -7.158982      5.849659
  H      -1.545042     -5.951468      4.654139
  H      -3.843179     -7.960499      4.464292
  H      -2.327440     -8.043691      3.522221
  H      -7.006976     -7.036347      3.084883
  H      -5.859797     -7.158296      4.415160
  H      -5.155612     -6.598867      1.493072
  H      -4.861491     -8.144198      2.344961
  H      -2.355306     -4.567005      0.534312
  H      -4.064174     -4.951466      0.710099
  H      -1.730677     -6.038794      2.364242
  H      -2.676083     -6.959664      1.153716
  C       1.388616     -1.428684      2.150334
  N       0.207479     -0.678286      2.561964
  C      -0.557128     -1.337194      3.623415
  C      -1.323196     -2.600085      3.212582
  C      -2.474490     -2.520129      2.171321
  C      -1.866742     -2.309534      0.762895
  C      -2.888980     -2.077812     -0.353467
  C      -3.811455     -0.903882     -0.018427
  C      -4.439671     -1.107476      1.359712
  C      -3.375103     -1.294400      2.437309
  C     -10.093927     -6.483943      5.832613
  N      -8.690875     -6.786210      5.569653
  C      -7.775899     -5.728858      6.012793
  C      -7.807477     -4.449318      5.177695
  C      -7.343977     -4.508148      3.697975
  C      -8.427063     -5.171709      2.815367
  C      -8.055432     -5.226734      1.323538
  C      -7.269491     -3.978431      0.881294
  C      -7.669699     -2.794254      1.757853
  C      -7.224661     -3.028681      3.208935
  C      -2.841712     -0.600004      8.234669
  N      -2.742604     -1.747947      7.338693
  C      -2.106190     -2.909773      7.971906
  C      -2.056338     -4.114835      7.027527
  C      -3.264217     -5.124648      6.973844
  C      -2.906610     -6.321622      7.898548
  C      -2.926112     -5.968527      9.390315
  C      -4.285294     -5.384009      9.845915
  C      -5.247088     -5.278761      8.662657
  C      -4.609862     -4.524527      7.493506
  H       2.034753     -1.740770      2.999281
  H       1.989695     -0.820272      1.460745
  H       1.086281     -2.339513      1.612994
  H       0.496815      0.242640      2.893688
  H       0.105075     -1.634200      4.470602
  H      -1.266671     -0.598788      4.027195
  H      -0.618697     -3.382987      2.881582
  H      -1.778125     -2.979083      4.140085
  H      -1.175353     -3.128842      0.507520
  H      -1.230764     -1.415306      0.860348
  H      -2.358844     -1.894099     -1.302246
  H      -3.506423     -2.977312     -0.507728
  H      -4.591190     -0.796504     -0.789686
  H      -3.227607      0.034102     -0.020899
  H      -5.092896     -0.259129      1.620281
  H      -5.076973     -2.004979      1.335035
  H      -3.840144     -1.399418      3.427588
  H      -2.735061     -0.396999      2.462780
  H     -10.287943     -6.148277      6.874506
  H     -10.442195     -5.687225      5.158841
  H     -10.706043     -7.374839      5.634920
  H      -8.443167     -7.646830      6.060171
  H      -7.983114     -5.435143      7.066788
  H      -6.755676     -6.137779      6.000181
  H      -7.148308     -3.726640      5.687677
  H      -8.817266     -4.005056      5.203737
  H      -8.697511     -6.160978      3.206201
  H      -9.329797     -4.551557      2.939053
  H      -8.985440     -5.306108      0.737101
  H      -7.476303     -6.135770      1.099982
  H      -7.443636     -3.767579     -0.185052
  H      -6.188276     -4.151937      1.006564
  H      -8.764699     -2.664007      1.708979
  H      -7.234600     -1.855596      1.385681
  H      -6.180813     -2.708779      3.341830
  H      -7.819696     -2.390099      3.880375
  H      -3.542874     -0.834155      9.050217
  H      -3.237164      0.266129      7.686560
  H      -1.874176     -0.312363      8.696215
  H      -2.184662     -1.490071      6.519482
  H      -2.676950     -3.137560      8.886549
  H      -1.076791     -2.662294      8.310185
  H      -1.915456     -3.723465      6.009243
  H      -1.146146     -4.692451      7.255232
  H      -1.902872     -6.699147      7.658761
  H      -3.613446     -7.143026      7.696548
  H      -2.682159     -6.874052      9.966627
  H      -2.112789     -5.255989      9.599660
  H      -4.725437     -5.999075     10.645700
  H      -4.139388     -4.378513     10.274669
  H      -6.171368     -4.760637      8.963851
  H      -5.556567     -6.287111      8.340769
  H      -4.469052     -3.476414      7.794035
  H      -5.310509     -4.494511      6.654465
  N      -4.260598     -2.965570      5.021356
  H      -4.073894     -2.359780      5.836559
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306030557897
  N      -3.275469     -3.790476      2.303858
  C      -3.120276     -4.822033      1.279677
  C      -2.722393     -6.145232      1.905724
  N      -3.672946     -6.485550      2.980747
  C      -4.943385     -7.049963      2.472260
  C      -6.042475     -6.658510      3.440938
  N      -6.024279     -5.197820      3.580764
  Mo     -4.224782     -4.404522      4.002776
  N      -3.462442     -5.592817      5.571289
  C      -2.425219     -6.488664      5.069343
  C      -3.051844     -7.357621      3.998272
  H      -2.032816     -7.157678      5.849911
  H      -1.543544     -5.951106      4.653892
  H      -3.842592     -7.960112      4.465866
  H      -2.326968     -8.043724      3.523720
  H      -7.006608     -7.036843      3.078037
  H      -5.863974     -7.161401      4.411868
  H      -5.152734     -6.601872      1.491264
  H      -4.859444     -8.145578      2.345605
  H      -2.356749     -4.566921      0.534809
  H      -4.064579     -4.953337      0.712148
  H      -1.729942     -6.037039      2.367296
  H      -2.672936     -6.958678      1.155531
  C       1.388379     -1.434911      2.145989
  N       0.210569     -0.682551      2.563599
  C      -0.553263     -1.343168      3.624778
  C      -1.321476     -2.603769      3.212163
  C      -2.474254     -2.520454      2.172646
  C      -1.868581     -2.309010      0.763557
  C      -2.892766     -2.075700     -0.350680
  C      -3.813273     -0.900860     -0.013189
  C      -4.439195     -1.104371      1.366031
  C      -3.372760     -1.293798      2.441489
  C     -10.100472     -6.485928      5.826087
  N      -8.697464     -6.789102      5.564161
  C      -7.782080     -5.733376      6.009519
  C      -7.810225     -4.453235      5.175486
  C      -7.345786     -4.510401      3.696158
  C      -8.427800     -5.173018      2.811531
  C      -8.054813     -5.226479      1.320085
  C      -7.269299     -3.977066      0.879394
  C      -7.669408     -2.794155      1.757510
  C      -7.226515     -3.030603      3.208781
  C      -2.842159     -0.597581      8.238276
  N      -2.744623     -1.744786      7.341257
  C      -2.106609     -2.907014      7.972112
  C      -2.056666     -4.110871      7.025849
  C      -3.263219     -5.122464      6.973460
  C      -2.902971     -6.318372      7.898993
  C      -2.919088     -5.964253      9.390587
  C      -4.275790     -5.375616      9.848232
  C      -5.241915     -5.275464      8.668234
  C      -4.610057     -4.525042      7.493680
  H       2.035025     -1.753692      2.992081
  H       1.990257     -0.824652      1.458707
  H       1.082311     -2.341794      1.604114
  H       0.504071      0.235861      2.898764
  H       0.110020     -1.642268      4.470356
  H      -1.261291     -0.604641      4.031226
  H      -0.618616     -3.387117      2.878571
  H      -1.776119     -2.985177      4.139048
  H      -1.178019     -3.128439      0.506314
  H      -1.231926     -1.415214      0.860765
  H      -2.364794     -1.892286     -1.300738
  H      -3.511434     -2.974513     -0.503928
  H      -4.594286     -0.792240     -0.783000
  H      -3.228521      0.036557     -0.016507
  H      -5.090381     -0.254947      1.628216
  H      -5.078615     -2.000545      1.341729
  H      -3.835187     -1.398502      3.432863
  H      -2.730763     -0.397585      2.465544
  H     -10.295207     -6.150875      6.868063
  H     -10.447458     -5.688281      5.152710
  H     -10.713277     -7.376021      5.626938
  H      -8.450637     -7.650751      6.053254
  H      -7.991056     -5.440171      7.063434
  H      -6.762435     -6.144236      5.999483
  H      -7.150167     -3.732005      5.686268
  H      -8.819220     -4.007010      5.201764
  H      -8.699512     -6.162583      3.200921
  H      -9.330678     -4.552931      2.934802
  H      -8.984221     -5.306778      0.732819
  H      -7.474759     -6.134924      1.096460
  H      -7.444121     -3.764707     -0.186560
  H      -6.187973     -4.150541      1.003407
  H      -8.764260     -2.663054      1.707645
  H      -7.233247     -1.855133      1.387236
  H      -6.183472     -2.709818      3.345192
  H      -7.823458     -2.393469      3.880012
  H      -3.540131     -0.833343      9.056081
  H      -3.240933      0.268368      7.692268
  H      -1.873583     -0.308639      8.696866
  H      -2.188553     -1.486460      6.521016
  H      -2.676278     -3.136090      8.887052
  H      -1.077184     -2.659019      8.309975
  H      -1.917767     -3.718355      6.007646
  H      -1.145383     -4.687579      7.251541
  H      -1.899806     -6.695921      7.656940
  H      -3.609890     -7.140390      7.699572
  H      -2.677013     -6.870227      9.967005
  H      -2.103182     -5.254138      9.598415
  H      -4.713456     -5.985699     10.653174
  H      -4.127086     -4.368004     10.270988
  H      -6.165524     -4.757017      8.971014
  H      -5.552211     -6.285333      8.351486
  H      -4.474287     -3.474518      7.787729
  H      -5.312663     -4.503184      6.655898
  N      -4.264799     -2.965832      5.020640
  H      -4.080697     -2.358514      5.835141
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306042242257
  N      -3.277253     -3.788084      2.303043
  C      -3.121467     -4.820886      1.279938
  C      -2.720575     -6.142642      1.906775
  N      -3.671382     -6.484060      2.981506
  C      -4.941019     -7.049693      2.471956
  C      -6.041901     -6.658888      3.438842
  N      -6.024293     -5.198162      3.580379
  Mo     -4.225570     -4.403381      4.002535
  N      -3.460200     -5.590055      5.571401
  C      -2.422659     -6.485564      5.069675
  C      -3.049425     -7.355456      3.999057
  H      -2.029809     -7.154458      5.850158
  H      -1.540970     -5.948289      4.653997
  H      -3.839635     -7.958532      4.466806
  H      -2.324208     -8.041150      3.524337
  H      -7.005019     -7.036690      3.072637
  H      -5.866119     -7.163111      4.409576
  H      -5.149463     -6.603217      1.490096
  H      -4.856096     -8.145396      2.346507
  H      -2.359669     -4.565376      0.533362
  H      -4.066151     -4.954292      0.713678
  H      -1.728496     -6.032548      2.368516
  H      -2.669246     -6.956255      1.156778
  C       1.389852     -1.446483      2.131983
  N       0.217455     -0.691201      2.559604
  C      -0.543327     -1.353861      3.622041
  C      -1.316258     -2.610501      3.207473
  C      -2.472262     -2.520673      2.172076
  C      -1.871514     -2.308110      0.761183
  C      -2.900231     -2.072220     -0.348187
  C      -3.816253     -0.895202     -0.005747
  C      -4.436424     -1.097578      1.376286
  C      -3.365619     -1.291503      2.446751
  C     -10.100917     -6.493375      5.822431
  N      -8.697958     -6.795143      5.559032
  C      -7.782791     -5.740493      6.006930
  C      -7.810742     -4.458590      5.175780
  C      -7.346569     -4.512124      3.696468
  C      -8.427543     -5.173262      2.809703
  C      -8.053079     -5.224033      1.318496
  C      -7.266383     -3.974056      0.880883
  C      -7.666735     -2.792350      1.760370
  C      -7.227802     -3.031383      3.212362
  C      -2.853737     -0.594841      8.239628
  N      -2.752396     -1.741714      7.342687
  C      -2.114796     -2.903283      7.975285
  C      -2.059816     -4.106813      7.028807
  C      -3.264325     -5.120394      6.973919
  C      -2.904197     -6.316082      7.899835
  C      -2.918338     -5.962112      9.391519
  C      -4.271375     -5.365860      9.849851
  C      -5.241064     -5.270622      8.672562
  C      -4.613040     -4.525535      7.492440
  H       2.038942     -1.773534      2.973058
  H       1.991352     -0.834437      1.445936
  H       1.077453     -2.348474      1.585635
  H       0.517096      0.224035      2.898104
  H       0.122891     -1.657292      4.463700
  H      -1.247815     -0.614949      4.034142
  H      -0.616737     -3.394738      2.868890
  H      -1.769831     -2.994951      4.133864
  H      -1.182940     -3.127939      0.500108
  H      -1.233519     -1.415083      0.857106
  H      -2.376703     -1.889795     -1.300897
  H      -3.521626     -2.969663     -0.498576
  H      -4.600574     -0.784209     -0.771865
  H      -3.229169      0.040745     -0.011534
  H      -5.083453     -0.246034      1.641910
  H      -5.079334     -1.991308      1.354044
  H      -3.823421     -1.395538      3.440211
  H      -2.720119     -0.397664      2.468330
  H     -10.295306     -6.160838      6.865284
  H     -10.448742     -5.694311      5.151137
  H     -10.713360     -7.383304      5.621401
  H      -8.450260     -7.658362      6.044819
  H      -7.992216     -5.449593      7.061520
  H      -6.763133     -6.151747      5.996840
  H      -7.150578     -3.738287      5.687809
  H      -8.819749     -4.012318      5.203634
  H      -8.700080     -6.163534      3.196932
  H      -9.330605     -4.553452      2.933230
  H      -8.981828     -5.303446      0.730093
  H      -7.473077     -6.132287      1.093881
  H      -7.440456     -3.759569     -0.184786
  H      -6.185217     -4.148499      1.005060
  H      -8.761313     -2.659834      1.708343
  H      -7.228601     -1.853196      1.392603
  H      -6.186006     -2.708886      3.353897
  H      -7.828528     -2.396901      3.882836
  H      -3.552343     -0.832286      9.056408
  H      -3.253928      0.270138      7.693058
  H      -1.886657     -0.303342      8.699771
  H      -2.194184     -1.482813      6.524144
  H      -2.687444     -3.133444      8.888099
  H      -1.087077     -2.653627      8.317176
  H      -1.919389     -3.714027      6.011003
  H      -1.147936     -4.681878      7.256490
  H      -1.901676     -6.694578      7.656730
  H      -3.611970     -7.137547      7.701108
  H      -2.681882     -6.870020      9.967272
  H      -2.098186     -5.257067      9.600018
  H      -4.708046     -5.968512     10.660895
  H      -4.117913     -4.355725     10.264788
  H      -6.163442     -4.750313      8.975997
  H      -5.553137     -6.281824      8.361779
  H      -4.482614     -3.472203      7.778639
  H      -5.316680     -4.513606      6.655180
  N      -4.264698     -2.963923      5.019046
  H      -4.081259     -2.353922      5.831485
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306052123439
  N      -3.280220     -3.785682      2.301757
  C      -3.123024     -4.819412      1.279524
  C      -2.719560     -6.140386      1.906860
  N      -3.670624     -6.483294      2.981033
  C      -4.939105     -7.050523      2.470626
  C      -6.041531     -6.660718      3.436192
  N      -6.025182     -5.199922      3.578531
  Mo     -4.227666     -4.403102      4.001322
  N      -3.460399     -5.588358      5.570255
  C      -2.422001     -6.482818      5.069101
  C      -3.048018     -7.353947      3.998704
  H      -2.028326     -7.151034      5.849829
  H      -1.540827     -5.945018      4.653090
  H      -3.837501     -7.957704      4.466770
  H      -2.322024     -8.038887      3.524090
  H      -7.003695     -7.038986      3.067925
  H      -5.866767     -7.165573      4.406805
  H      -5.147204     -6.605066      1.488275
  H      -4.853069     -8.146246      2.346013
  H      -2.362422     -4.563279      0.531984
  H      -4.067846     -4.954775      0.714094
  H      -1.727880     -6.028291      2.368840
  H      -2.666125     -6.953922      1.156880
  C       1.391025     -1.453995      2.126720
  N       0.221913     -0.698151      2.562681
  C      -0.536484     -1.364960      3.624460
  C      -1.312875     -2.617909      3.205474
  C      -2.470946     -2.520786      2.173045
  C      -1.873809     -2.305534      0.761035
  C      -2.906021     -2.065741     -0.344092
  C      -3.817625     -0.886798      0.003738
  C      -4.433089     -1.089295      1.387906
  C      -3.358899     -1.289043      2.453906
  C     -10.099540     -6.501317      5.821788
  N      -8.696286     -6.800765      5.557808
  C      -7.782361     -5.744777      6.005218
  C      -7.812525     -4.463049      5.173745
  C      -7.348513     -4.515684      3.694500
  C      -8.428449     -5.177561      2.807271
  C      -8.053587     -5.227525      1.316018
  C      -7.267869     -3.976750      0.878882
  C      -7.669038     -2.795524      1.758648
  C      -7.231529     -3.034560      3.211212
  C      -2.851537     -0.593152      8.240848
  N      -2.752686     -1.739691      7.343193
  C      -2.115857     -2.902127      7.974994
  C      -2.061707     -4.105295      7.028140
  C      -3.266435     -5.118323      6.972823
  C      -2.908853     -6.313489      7.899882
  C      -2.920316     -5.958267      9.391321
  C      -4.268567     -5.351678      9.849924
  C      -5.241548     -5.259738      8.675183
  C      -4.615406     -4.522065      7.489232
  H       2.041633     -1.788307      2.963759
  H       1.992220     -0.838952      1.443071
  H       1.074709     -2.351492      1.575329
  H       0.525442      0.214230      2.905481
  H       0.131810     -1.673620      4.462485
  H      -1.238559     -0.626993      4.042392
  H      -0.615642     -3.401997      2.861750
  H      -1.765401     -3.006031      4.130799
  H      -1.187135     -3.125562      0.495814
  H      -1.234588     -1.413415      0.857169
  H      -2.385839     -1.883167     -1.298608
  H      -3.530148     -2.961534     -0.493294
  H      -4.604694     -0.772484     -0.759079
  H      -3.227942      0.047512     -0.002982
  H      -5.075835     -0.235681      1.657391
  H      -5.079488     -1.980334      1.366506
  H      -3.813473     -1.393468      3.448792
  H      -2.709984     -0.397729      2.474906
  H     -10.294081     -6.169170      6.864737
  H     -10.448922     -5.702819      5.150606
  H     -10.710489     -7.392322      5.620907
  H      -8.446808     -7.663887      6.042793
  H      -7.991971     -5.453821      7.059785
  H      -6.762196     -6.154822      5.994975
  H      -7.153848     -3.741301      5.685648
  H      -8.822456     -4.018797      5.201658
  H      -8.700446     -6.168175      3.194020
  H      -9.332123     -4.558616      2.930825
  H      -8.982003     -5.308003      0.727286
  H      -7.472473     -6.135075      1.091399
  H      -7.442616     -3.761784     -0.186601
  H      -6.186546     -4.150521      1.002502
  H      -8.763574     -2.663091      1.705653
  H      -7.230600     -1.856317      1.391415
  H      -6.190729     -2.709789      3.354811
  H      -7.835119     -2.401797      3.880797
  H      -3.548896     -0.830489      9.058734
  H      -3.252178      0.272220      7.695163
  H      -1.883541     -0.302256      8.699467
  H      -2.194882     -1.481236      6.524179
  H      -2.688500     -3.132528      8.887766
  H      -1.087983     -2.653166      8.317050
  H      -1.921609     -3.712096      6.010514
  H      -1.149909     -4.680849      7.255192
  H      -1.907655     -6.695052      7.656109
  H      -3.619280     -7.132967      7.702475
  H      -2.691190     -6.868172      9.966938
  H      -2.094837     -5.259533      9.600021
  H      -4.705513     -5.945692     10.667161
  H      -4.108513     -4.339256     10.256700
  H      -6.161528     -4.735320      8.978868
  H      -5.557269     -6.271653      8.370692
  H      -4.486587     -3.466297      7.766874
  H      -5.320204     -4.518586      6.652791
  N      -4.268028     -2.962777      5.016725
  H      -4.087374     -2.349960      5.827466
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306063205665
  N      -3.282991     -3.782734      2.300318
  C      -3.125478     -4.817543      1.279118
  C      -2.719018     -6.137545      1.907042
  N      -3.669016     -6.481364      2.981825
  C      -4.936550     -7.050896      2.471890
  C      -6.039748     -6.661799      3.436957
  N      -6.024818     -5.200904      3.578491
  Mo     -4.228297     -4.401844      4.001073
  N      -3.458838     -5.585321      5.569540
  C      -2.419253     -6.478307      5.069003
  C      -3.044578     -7.351163      3.999235
  H      -2.024122     -7.145082      5.850262
  H      -1.539238     -5.939433      4.651960
  H      -3.832779     -7.955522      4.468627
  H      -2.318056     -8.035155      3.524176
  H      -7.001268     -7.041412      3.068263
  H      -5.864404     -7.166103      4.407777
  H      -5.145391     -6.606359      1.489282
  H      -4.849268     -8.146607      2.348206
  H      -2.366500     -4.561157      0.530082
  H      -4.070989     -4.954748      0.715425
  H      -1.727217     -6.022937      2.368107
  H      -2.664243     -6.951471      1.157609
  C       1.393368     -1.461384      2.111954
  N       0.227911     -0.705852      2.558673
  C      -0.525330     -1.377244      3.621392
  C      -1.306207     -2.626446      3.199194
  C      -2.468696     -2.521095      2.172487
  C      -1.878732     -2.303213      0.757840
  C      -2.917631     -2.059944     -0.340097
  C      -3.823506     -0.878725      0.015093
  C      -4.430075     -1.080070      1.403428
  C      -3.349459     -1.286058      2.461677
  C     -10.096910     -6.508824      5.820252
  N      -8.693136     -6.805569      5.556543
  C      -7.780931     -5.748073      6.004413
  C      -7.813823     -4.466304      5.172830
  C      -7.348860     -4.518283      3.693876
  C      -8.427249     -5.180941      2.805707
  C      -8.050352     -5.230964      1.314832
  C      -7.264608     -3.979949      0.878496
  C      -7.667145     -2.798443      1.757359
  C      -7.232879     -3.036814      3.211219
  C      -2.854157     -0.591722      8.244788
  N      -2.755087     -1.737630      7.346312
  C      -2.119258     -2.900549      7.978331
  C      -2.064381     -4.103209      7.031209
  C      -3.268838     -5.116139      6.973170
  C      -2.915193     -6.311545      7.900560
  C      -2.928039     -5.957395      9.392341
  C      -4.273018     -5.342309      9.848864
  C      -5.246291     -5.251840      8.674329
  C      -4.619050     -4.519037      7.485679
  H       2.047466     -1.802231      2.943590
  H       1.992351     -0.843113      1.429280
  H       1.072501     -2.354718      1.556517
  H       0.535341      0.204008      2.904756
  H       0.147013     -1.691725      4.453875
  H      -1.223985     -0.640566      4.047159
  H      -0.611836     -3.409953      2.848325
  H      -1.755526     -3.018375      4.124355
  H      -1.194627     -3.123372      0.486696
  H      -1.238204     -1.411888      0.852356
  H      -2.403394     -1.877641     -1.297879
  H      -3.544979     -2.954097     -0.485853
  H      -4.615707     -0.761431     -0.741941
  H      -3.230900      0.053706      0.004962
  H      -5.066960     -0.223735      1.678260
  H      -5.080567     -1.967998      1.385589
  H      -3.798346     -1.390471      3.459167
  H      -2.696685     -0.397691      2.480277
  H     -10.292513     -6.178014      6.863424
  H     -10.447422     -5.710426      5.149546
  H     -10.706028     -7.400864      5.618350
  H      -8.442151     -7.668663      6.040729
  H      -7.991106     -5.457487      7.058929
  H      -6.760093     -6.156246      5.993677
  H      -7.157670     -3.742699      5.685424
  H      -8.825091     -4.025064      5.199780
  H      -8.699025     -6.171704      3.192216
  H      -9.331431     -4.562502      2.928221
  H      -8.977685     -5.312539      0.724616
  H      -7.467914     -6.137990      1.091550
  H      -7.438745     -3.764800     -0.187058
  H      -6.183361     -4.153541      1.002940
  H      -8.761506     -2.665669      1.701912
  H      -7.227525     -1.859663      1.390447
  H      -6.193034     -2.710197      3.357248
  H      -7.839776     -2.405256      3.878924
  H      -3.552539     -0.829311      9.061726
  H      -3.253752      0.274150      7.699078
  H      -1.886520     -0.301507      8.704588
  H      -2.196282     -1.478847      6.527999
  H      -2.692755     -3.131520      8.890443
  H      -1.091700     -2.651821      8.321546
  H      -1.923916     -3.709020      6.014060
  H      -1.152652     -4.678957      7.258274
  H      -1.914309     -6.694949      7.658401
  H      -3.627113     -7.129269      7.701390
  H      -2.707276     -6.870270      9.966580
  H      -2.098372     -5.264831      9.604707
  H      -4.711868     -5.929430     10.670039
  H      -4.108272     -4.328308     10.249793
  H      -6.164792     -4.724162      8.976833
  H      -5.564208     -6.263922      8.373101
  H      -4.491247     -3.461692      7.757314
  H      -5.323257     -4.521893      6.648724
  N      -4.267151     -2.959708      5.014301
  H      -4.089104     -2.344426      5.823502
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306077916222
  N      -3.287772     -3.778917      2.298389
  C      -3.130119     -4.815002      1.278354
  C      -2.719167     -6.133754      1.906434
  N      -3.666705     -6.479250      2.982591
  C      -4.933061     -7.052629      2.474414
  C      -6.036549     -6.664464      3.439745
  N      -6.024306     -5.203399      3.578867
  Mo     -4.229226     -4.400701      4.000987
  N      -3.457878     -5.581982      5.568445
  C      -2.415688     -6.471982      5.068811
  C      -3.038915     -7.347320      3.999639
  H      -2.018049     -7.136415      5.850836
  H      -1.537805     -5.930516      4.650586
  H      -3.824996     -7.953235      4.470560
  H      -2.311057     -8.029370      3.524011
  H      -6.997612     -7.046833      3.072579
  H      -5.858718     -7.166698      4.411204
  H      -5.143841     -6.609333      1.491641
  H      -4.843584     -8.148258      2.351989
  H      -2.373818     -4.557778      0.527032
  H      -4.076882     -4.954723      0.717485
  H      -1.727059     -6.015425      2.366026
  H      -2.662820     -6.948238      1.157785
  C       1.395786     -1.470319      2.089623
  N       0.235065     -0.717387      2.553324
  C      -0.509002     -1.396684      3.617493
  C      -1.296265     -2.640638      3.190922
  C      -2.465131     -2.522439      2.172898
  C      -1.885379     -2.300258      0.754606
  C      -2.933912     -2.050104     -0.332465
  C      -3.830074     -0.864959      0.034096
  C      -4.423630     -1.064770      1.428345
  C      -3.334047     -1.282149      2.474825
  C     -10.097412     -6.517259      5.816947
  N      -8.693046     -6.811993      5.554406
  C      -7.782487     -5.753068      6.002858
  C      -7.817575     -4.471464      5.170704
  C      -7.349453     -4.522977      3.692520
  C      -8.424968     -5.187335      2.802312
  C      -8.044270     -5.237472      1.312350
  C      -7.259319     -3.985690      0.877197
  C      -7.665027     -2.804110      1.754613
  C      -7.235097     -3.041220      3.210281
  C      -2.858725     -0.589453      8.249690
  N      -2.759460     -1.734526      7.350080
  C      -2.124486     -2.898115      7.981794
  C      -2.068525     -4.099718      7.033678
  C      -3.272261     -5.112832      6.972984
  C      -2.922526     -6.308105      7.900895
  C      -2.935950     -5.954311      9.392963
  C      -4.276498     -5.328173      9.847288
  C      -5.251185     -5.240700      8.673792
  C      -4.623786     -4.514570      7.480827
  H       2.056707     -1.819204      2.912431
  H       1.989499     -0.846655      1.407286
  H       1.068954     -2.358318      1.529169
  H       0.546888      0.189300      2.903805
  H       0.170273     -1.719769      4.440895
  H      -1.202557     -0.662722      4.055938
  H      -0.606023     -3.423042      2.829460
  H      -1.740493     -3.038372      4.116078
  H      -1.205856     -3.121019      0.474162
  H      -1.241867     -1.410946      0.847327
  H      -2.428362     -1.868162     -1.294923
  H      -3.566659     -2.941249     -0.473415
  H      -4.629606     -0.742115     -0.714303
  H      -3.232315      0.064112      0.019292
  H      -5.050808     -0.203975      1.711528
  H      -5.080944     -1.947476      1.415572
  H      -3.774584     -1.386715      3.476041
  H      -2.674511     -0.398968      2.490364
  H     -10.294506     -6.187321      6.860100
  H     -10.448370     -5.719087      5.146249
  H     -10.704995     -7.410123      5.614089
  H      -8.441361     -7.674839      6.038649
  H      -7.993445     -5.462557      7.057128
  H      -6.761138     -6.159450      5.991942
  H      -7.165192     -3.745540      5.684782
  H      -8.830431     -4.033898      5.194986
  H      -8.695937     -6.178416      3.188434
  H      -9.330232     -4.570024      2.922621
  H      -8.969835     -5.321010      0.719684
  H      -7.459406     -6.143492      1.091399
  H      -7.432029     -3.770780     -0.188633
  H      -6.178172     -4.157973      1.003610
  H      -8.759242     -2.671823      1.695579
  H      -7.224581     -1.865509      1.388314
  H      -6.196340     -2.712271      3.359224
  H      -7.846066     -2.411123      3.875526
  H      -3.558846     -0.827048      9.065125
  H      -3.256151      0.277506      7.704130
  H      -1.891474     -0.301005      8.711415
  H      -2.199637     -1.475080      6.532660
  H      -2.698792     -3.130079      8.893160
  H      -1.097210     -2.649780      8.326097
  H      -1.928580     -3.703789      6.017075
  H      -1.156549     -4.675389      7.260001
  H      -1.922125     -6.693865      7.660404
  H      -3.636306     -7.123877      7.700561
  H      -2.725067     -6.870225      9.966095
  H      -2.100986     -5.269235      9.608465
  H      -4.716889     -5.905834     10.674291
  H      -4.105623     -4.311802     10.239628
  H      -6.167763     -4.709060      8.975176
  H      -5.571801     -6.253302      8.377446
  H      -4.496453     -3.455271      7.744663
  H      -5.327877     -4.524995      6.643840
  N      -4.266650     -2.956288      5.010923
  H      -4.093233     -2.337319      5.817989
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306114518898
  N      -3.295856     -3.771821      2.295363
  C      -3.139109     -4.810646      1.277740
  C      -2.718744     -6.126297      1.906304
  N      -3.661132     -6.474536      2.985687
  C      -4.925386     -7.055789      2.481435
  C      -6.028993     -6.668811      3.447444
  N      -6.022033     -5.207264      3.580934
  Mo     -4.229533     -4.397685      4.001958
  N      -3.453860     -5.573228      5.567279
  C      -2.406504     -6.457692      5.069565
  C      -3.026109     -7.338421      4.002300
  H      -2.003810     -7.117140      5.853225
  H      -1.532908     -5.911248      4.648757
  H      -3.807966     -7.947147      4.476648
  H      -2.295936     -8.017042      3.525617
  H      -6.989432     -7.056958      3.084568
  H      -5.845769     -7.166024      4.420489
  H      -5.139921     -6.615484      1.498128
  H      -4.831419     -8.151262      2.362029
  H      -2.388968     -4.551993      0.520934
  H      -4.088829     -4.955670      0.723463
  H      -1.726001     -6.000407      2.362747
  H      -2.659728     -6.942274      1.159584
  C       1.402995     -1.490431      2.038321
  N       0.253152     -0.742550      2.536750
  C      -0.472141     -1.436854      3.604006
  C      -1.273801     -2.669684      3.170618
  C      -2.457512     -2.525733      2.172864
  C      -1.902172     -2.294481      0.746150
  C      -2.973278     -2.031815     -0.315538
  C      -3.849633     -0.839777      0.075596
  C      -4.412395     -1.036534      1.483140
  C      -3.301958     -1.275987      2.502250
  C     -10.100678     -6.531730      5.803882
  N      -8.694455     -6.822714      5.547132
  C      -7.788419     -5.761308      5.999491
  C      -7.825029     -4.480001      5.166411
  C      -7.349373     -4.530940      3.690297
  C      -8.418957     -5.198732      2.795556
  C      -8.029078     -5.249974      1.308038
  C      -7.246012     -3.996204      0.875125
  C      -7.658673     -2.814468      1.749181
  C      -7.237846     -3.048935      3.208322
  C      -2.871266     -0.583047      8.263258
  N      -2.769667     -1.725858      7.360890
  C      -2.136091     -2.890817      7.991585
  C      -2.076748     -4.089383      7.040065
  C      -3.277837     -5.104509      6.973652
  C      -2.933593     -6.299692      7.902102
  C      -2.951929     -5.948233      9.395142
  C      -4.287337     -5.307251      9.843493
  C      -5.262019     -5.225424      8.669831
  C      -4.633414     -4.507177      7.472261
  H       2.078226     -1.854936      2.842441
  H       1.985530     -0.856563      1.355812
  H       1.063148     -2.367830      1.469022
  H       0.574408      0.157714      2.895181
  H       0.221342     -1.776957      4.408300
  H      -1.154132     -0.707960      4.068029
  H      -0.593167     -3.450106      2.787019
  H      -1.706308     -3.078760      4.096606
  H      -1.232335     -3.115784      0.445122
  H      -1.252963     -1.408844      0.833257
  H      -2.488693     -1.850592     -1.288850
  H      -3.615994     -2.917777     -0.443918
  H      -4.665782     -0.707067     -0.652927
  H      -3.242933      0.083204      0.048721
  H      -5.019237     -0.167293      1.784297
  H      -5.082833     -1.909231      1.483366
  H      -3.721803     -1.380834      3.512241
  H      -2.629207     -0.403095      2.508512
  H     -10.303265     -6.203669      6.846552
  H     -10.450722     -5.733758      5.132547
  H     -10.704992     -7.425971      5.597419
  H      -8.442887     -7.685057      6.032327
  H      -8.003837     -5.471233      7.052822
  H      -6.766030     -6.164421      5.991285
  H      -7.179504     -3.750516      5.684020
  H      -8.840351     -4.048187      5.184398
  H      -8.689110     -6.190154      3.181278
  H      -9.326209     -4.583254      2.910111
  H      -8.950426     -5.338506      0.709614
  H      -7.438733     -6.153878      1.093313
  H      -7.415380     -3.782295     -0.191428
  H      -6.164959     -4.165020      1.005928
  H      -8.752568     -2.683311      1.682670
  H      -7.216743     -1.876003      1.384242
  H      -6.201234     -2.715919      3.363269
  H      -7.856332     -2.421207      3.868634
  H      -3.575661     -0.821677      9.074675
  H      -3.264329      0.286198      7.718230
  H      -1.905562     -0.297833      8.730220
  H      -2.207337     -1.464239      6.545851
  H      -2.712438     -3.125459      8.900937
  H      -1.109705     -2.643051      8.338867
  H      -1.938573     -3.688829      6.024938
  H      -1.163594     -4.664065      7.264109
  H      -1.932676     -6.687000      7.666159
  H      -3.648087     -7.113794      7.697809
  H      -2.756867     -6.869139      9.965872
  H      -2.110142     -5.274246      9.618382
  H      -4.730629     -5.871139     10.678362
  H      -4.109517     -4.287218     10.223156
  H      -6.177433     -4.690044      8.968069
  H      -5.583955     -6.239187      8.379150
  H      -4.508787     -3.445123      7.725527
  H      -5.335716     -4.529037      6.633959
  N      -4.264302     -2.947910      5.004351
  H      -4.101391     -2.322341      5.807859
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306132367207
  N      -3.302740     -3.766373      2.292352
  C      -3.148504     -4.807731      1.276735
  C      -2.720659     -6.121328      1.904999
  N      -3.655797     -6.470990      2.989719
  C      -4.919227     -7.060518      2.492731
  C      -6.020369     -6.673281      3.462566
  N      -6.019147     -5.211014      3.585978
  Mo     -4.228025     -4.395384      4.003207
  N      -3.447220     -5.564491      5.564564
  C      -2.394381     -6.443014      5.068574
  C      -3.011415     -7.330459      4.005038
  H      -1.984368     -7.095088      5.854503
  H      -1.526957     -5.890851      4.642390
  H      -3.788215     -7.941347      4.484913
  H      -2.279900     -8.005684      3.526056
  H      -6.981378     -7.069509      3.109871
  H      -5.826471     -7.161891      4.437961
  H      -5.140303     -6.622706      1.509699
  H      -4.821004     -8.155768      2.376156
  H      -2.403480     -4.548695      0.515184
  H      -4.101209     -4.956149      0.728675
  H      -1.726161     -5.989150      2.356218
  H      -2.661755     -6.938968      1.160255
  C       1.407288     -1.489776      1.989483
  N       0.263131     -0.756849      2.522684
  C      -0.438801     -1.472483      3.590934
  C      -1.250339     -2.697020      3.149611
  C      -2.449168     -2.530207      2.172762
  C      -1.919244     -2.289934      0.737790
  C      -3.013545     -2.017653     -0.297451
  C      -3.871549     -0.820270      0.117267
  C      -4.401321     -1.012974      1.538352
  C      -3.269818     -1.272507      2.528574
  C     -10.106934     -6.529603      5.796206
  N      -8.699298     -6.821252      5.547789
  C      -7.795836     -5.756747      5.999101
  C      -7.833298     -4.479128      5.159907
  C      -7.347827     -4.536866      3.686781
  C      -8.411719     -5.211536      2.790366
  C      -8.012233     -5.271514      1.305949
  C      -7.232887     -4.016834      0.868588
  C      -7.651417     -2.831545      1.735235
  C      -7.236364     -3.057155      3.197743
  C      -2.876293     -0.579806      8.281656
  N      -2.773305     -1.719358      7.375050
  C      -2.142795     -2.887417      8.003224
  C      -2.082855     -4.081483      7.046326
  C      -3.281772     -5.097969      6.973743
  C      -2.943779     -6.294462      7.901051
  C      -2.973232     -5.949289      9.395998
  C      -4.307219     -5.299690      9.835554
  C      -5.276519     -5.218900      8.657635
  C      -4.641572     -4.501284      7.462581
  H       2.099189     -1.864623      2.774326
  H       1.973733     -0.840973      1.307545
  H       1.061001     -2.358818      1.411291
  H       0.586703      0.139088      2.889699
  H       0.270976     -1.828421      4.373678
  H      -1.111462     -0.753666      4.083018
  H      -0.576065     -3.471663      2.743409
  H      -1.668092     -3.118546      4.076981
  H      -1.258250     -3.110681      0.416690
  H      -1.266221     -1.406584      0.818022
  H      -2.550641     -1.836209     -1.281232
  H      -3.663971     -2.899864     -0.412628
  H      -4.704910     -0.680292     -0.590099
  H      -3.258002      0.097632      0.076084
  H      -4.987554     -0.135648      1.856370
  H      -5.083563     -1.876205      1.554305
  H      -3.668123     -1.378437      3.547141
  H      -2.585729     -0.408924      2.524634
  H     -10.315390     -6.198816      6.836843
  H     -10.453416     -5.733689      5.120698
  H     -10.709933     -7.424577      5.589129
  H      -8.450193     -7.680611      6.039560
  H      -8.013589     -5.462976      7.050678
  H      -6.773012     -6.157880      5.992946
  H      -7.195670     -3.743845      5.678905
  H      -8.851173     -4.053521      5.167656
  H      -8.681562     -6.201262      3.180564
  H      -9.320606     -4.596889      2.896001
  H      -8.928833     -5.370298      0.701950
  H      -7.414376     -6.173183      1.103312
  H      -7.401264     -3.807992     -0.199096
  H      -6.151582     -4.181158      1.002103
  H      -8.745166     -2.702536      1.662778
  H      -7.209216     -1.894517      1.366765
  H      -6.199778     -2.723527      3.351891
  H      -7.857075     -2.425755      3.852108
  H      -3.589452     -0.817400      9.085663
  H      -3.258498      0.294389      7.736933
  H      -1.912806     -0.303093      8.758261
  H      -2.207662     -1.454862      6.563131
  H      -2.720527     -3.124685      8.910967
  H      -1.116402     -2.642563      8.352384
  H      -1.948809     -3.674044      6.033259
  H      -1.168454     -4.656292      7.264685
  H      -1.940588     -6.680613      7.672694
  H      -3.656461     -7.107986      7.688550
  H      -2.792804     -6.876013      9.962073
  H      -2.127993     -5.284135      9.631653
  H      -4.755833     -5.855843     10.672743
  H      -4.127286     -4.277823     10.209454
  H      -6.192847     -4.682594      8.951195
  H      -5.596497     -6.232575      8.364852
  H      -4.516167     -3.438956      7.713667
  H      -5.339591     -4.526037      6.620866
  N      -4.258593     -2.939149      4.996947
  H      -4.106532     -2.307248      5.796959
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306172164313
  N      -3.308121     -3.756695      2.293725
  C      -3.151069     -4.799220      1.278417
  C      -2.707323     -6.105636      1.908864
  N      -3.646931     -6.463500      2.990601
  C      -4.908351     -7.055896      2.487295
  C      -6.015653     -6.673528      3.449683
  N      -6.022564     -5.210230      3.582622
  Mo     -4.233622     -4.389107      4.004704
  N      -3.450973     -5.550212      5.573825
  C      -2.391563     -6.423620      5.077330
  C      -3.000340     -7.315141      4.010903
  H      -1.980270     -7.078449      5.861062
  H      -1.524482     -5.865931      4.659156
  H      -3.773917     -7.938510      4.479773
  H      -2.258578     -7.983320      3.536237
  H      -6.972453     -7.070117      3.087235
  H      -5.832466     -7.166764      4.424829
  H      -5.121838     -6.626190      1.499819
  H      -4.803677     -8.151339      2.374610
  H      -2.415520     -4.533854      0.508605
  H      -4.103726     -4.956519      0.733616
  H      -1.717098     -5.966034      2.365473
  H      -2.637888     -6.922668      1.163266
  C       1.450999     -1.619537      1.948150
  N       0.337948     -0.849560      2.490623
  C      -0.378465     -1.543352      3.563475
  C      -1.230657     -2.736404      3.126697
  C      -2.441943     -2.531352      2.174693
  C      -1.946081     -2.277430      0.731234
  C      -3.068499     -1.968844     -0.263369
  C      -3.890305     -0.761542      0.194785
  C      -4.382153     -0.966704      1.627012
  C      -3.223943     -1.265297      2.576163
  C     -10.098409     -6.604580      5.789250
  N      -8.686548     -6.871436      5.535611
  C      -7.801955     -5.792711      5.983153
  C      -7.847784     -4.514063      5.148850
  C      -7.359839     -4.549265      3.677679
  C      -8.410482     -5.220980      2.761760
  C      -8.002276     -5.251744      1.278362
  C      -7.234613     -3.980138      0.864297
  C      -7.666597     -2.815416      1.749452
  C      -7.260236     -3.064113      3.208782
  C      -2.937352     -0.542736      8.242190
  N      -2.817023     -1.689221      7.347714
  C      -2.177858     -2.846022      7.988764
  C      -2.098162     -4.046368      7.039030
  C      -3.286857     -5.075674      6.974883
  C      -2.929957     -6.264062      7.912376
  C      -2.960006     -5.907662      9.404166
  C      -4.302991     -5.275862      9.842424
  C      -5.274758     -5.214656      8.666215
  C      -4.651581     -4.495464      7.467652
  H       2.138624     -2.015820      2.726775
  H       2.031210     -0.989466      1.259818
  H       1.072860     -2.477561      1.373580
  H       0.693176      0.032623      2.860975
  H       0.328332     -1.918054      4.340516
  H      -1.024846     -0.802640      4.060127
  H      -0.589139     -3.529587      2.703236
  H      -1.656065     -3.156045      4.053898
  H      -1.312418     -3.105025      0.375172
  H      -1.272586     -1.408397      0.804585
  H      -2.639165     -1.785682     -1.261960
  H      -3.737972     -2.839315     -0.363782
  H      -4.739772     -0.596441     -0.487709
  H      -3.262895      0.146690      0.147308
  H      -4.939875     -0.083598      1.977732
  H      -5.081392     -1.816160      1.644948
  H      -3.578766     -1.377255      3.608250
  H      -2.517811     -0.418463      2.553251
  H     -10.306676     -6.269911      6.828678
  H     -10.463187     -5.818829      5.110958
  H     -10.686840     -7.511052      5.590113
  H      -8.418190     -7.724679      6.028060
  H      -8.027706     -5.502502      7.035283
  H      -6.772929     -6.183222      5.988645
  H      -7.212014     -3.777793      5.669029
  H      -8.867321     -4.090548      5.163635
  H      -8.677201     -6.218840      3.133706
  H      -9.326954     -4.618157      2.870506
  H      -8.915269     -5.351298      0.668812
  H      -7.396806     -6.145284      1.062590
  H      -7.401034     -3.758220     -0.201143
  H      -6.151527     -4.132113      0.997615
  H      -8.761065     -2.692703      1.674896
  H      -7.230402     -1.866951      1.401687
  H      -6.231274     -2.722306      3.387638
  H      -7.892847     -2.450735      3.870174
  H      -3.643451     -0.784596      9.051290
  H      -3.339142      0.318253      7.690168
  H      -1.978981     -0.241136      8.714270
  H      -2.251302     -1.427731      6.534605
  H      -2.762034     -3.081190      8.892836
  H      -1.158063     -2.586979      8.347808
  H      -1.961486     -3.647072      6.024012
  H      -1.179416     -4.610204      7.268194
  H      -1.924580     -6.641293      7.678494
  H      -3.632730     -7.089263      7.711293
  H      -2.760671     -6.822623      9.982847
  H      -2.122712     -5.227554      9.629025
  H      -4.743259     -5.837919     10.680341
  H      -4.135691     -4.251361     10.214437
  H      -6.199278     -4.691166      8.957904
  H      -5.585195     -6.234585      8.381677
  H      -4.551972     -3.429213      7.718430
  H      -5.347352     -4.528187      6.623950
  N      -4.280679     -2.938400      5.003784
  H      -4.133281     -2.303060      5.803096
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306326498567
  N      -3.302573     -3.760710      2.293757
  C      -3.149857     -4.803401      1.279164
  C      -2.712350     -6.112190      1.909723
  N      -3.649321     -6.464295      2.992943
  C      -4.910509     -7.056702      2.493197
  C      -6.014804     -6.670801      3.458212
  N      -6.017354     -5.208018      3.584651
  Mo     -4.228781     -4.388320      4.005247
  N      -3.450850     -5.551071      5.572308
  C      -2.393997     -6.427080      5.078218
  C      -3.004631     -7.317313      4.012840
  H      -1.985750     -7.080713      5.864048
  H      -1.525848     -5.871785      4.658144
  H      -3.779739     -7.933826      4.488303
  H      -2.267079     -7.989724      3.538612
  H      -6.974121     -7.067950      3.102282
  H      -5.825286     -7.160230      4.433978
  H      -5.127035     -6.623776      1.507294
  H      -4.809371     -8.152177      2.380326
  H      -2.412808     -4.542246      0.510462
  H      -4.104997     -4.958051      0.737450
  H      -1.720168     -5.973870      2.363473
  H      -2.647632     -6.930909      1.166365
  C       1.439229     -1.593539      1.935019
  N       0.323756     -0.828216      2.481564
  C      -0.384232     -1.523433      3.559448
  C      -1.229962     -2.726475      3.127579
  C      -2.442554     -2.531088      2.172786
  C      -1.941784     -2.275578      0.730183
  C      -3.061086     -1.984934     -0.272949
  C      -3.900537     -0.786382      0.174951
  C      -4.395913     -0.990375      1.606521
  C      -3.239639     -1.269556      2.562954
  C     -10.099804     -6.586442      5.760631
  N      -8.686879     -6.859569      5.520081
  C      -7.800190     -5.789365      5.988436
  C      -7.839126     -4.505047      5.160471
  C      -7.350538     -4.542750      3.688447
  C      -8.406177     -5.212367      2.777985
  C      -7.995958     -5.251544      1.295561
  C      -7.220815     -3.986679      0.878712
  C      -7.652340     -2.814517      1.755900
  C      -7.248176     -3.056931      3.218151
  C      -2.923118     -0.550333      8.264760
  N      -2.808431     -1.693047      7.364004
  C      -2.169217     -2.852954      7.998332
  C      -2.095401     -4.050200      7.045710
  C      -3.285625     -5.077234      6.977554
  C      -2.933992     -6.267181      7.910361
  C      -2.969993     -5.915805      9.403337
  C      -4.317644     -5.292445      9.839655
  C      -5.281722     -5.220797      8.656888
  C      -4.649550     -4.492473      7.467774
  H       2.132773     -1.983350      2.711303
  H       2.012393     -0.963138      1.241435
  H       1.061314     -2.455613      1.366358
  H       0.675992      0.058636      2.844124
  H       0.325589     -1.894023      4.335402
  H      -1.034067     -0.786896      4.056330
  H      -0.581616     -3.515368      2.706837
  H      -1.647296     -3.145485      4.057559
  H      -1.295735     -3.096532      0.381077
  H      -1.279161     -1.398877      0.805232
  H      -2.625354     -1.799422     -1.268254
  H      -3.719270     -2.863332     -0.375289
  H      -4.749579     -0.634759     -0.511092
  H      -3.283226      0.128695      0.126860
  H      -4.966347     -0.112329      1.949887
  H      -5.083814     -1.849073      1.628608
  H      -3.606073     -1.378642      3.592557
  H      -2.545002     -0.414455      2.542721
  H     -10.318515     -6.264314      6.801835
  H     -10.451330     -5.790377      5.087798
  H     -10.690747     -7.487150      5.543881
  H      -8.431344     -7.720248      6.006227
  H      -8.033977     -5.505775      7.039791
  H      -6.772911     -6.180512      5.994689
  H      -7.203409     -3.773646      5.687485
  H      -8.857709     -4.080571      5.171874
  H      -8.674361     -6.208025      3.154148
  H      -9.318779     -4.603518      2.884579
  H      -8.908133     -5.346869      0.684252
  H      -7.393582     -6.148436      1.085329
  H      -7.381135     -3.768510     -0.188344
  H      -6.139235     -4.143229      1.019642
  H      -8.746075     -2.688816      1.677240
  H      -7.211957     -1.870392      1.403098
  H      -6.217532     -2.715421      3.391172
  H      -7.881260     -2.440838      3.875676
  H      -3.629082     -0.794335      9.073218
  H      -3.321306      0.315126      7.717432
  H      -1.962023     -0.256572      8.735935
  H      -2.244964     -1.428605      6.550610
  H      -2.749167     -3.091924      8.904253
  H      -1.146889     -2.597442      8.352025
  H      -1.961476     -3.646636      6.031390
  H      -1.176804     -4.615977      7.270118
  H      -1.926885     -6.643149      7.682318
  H      -3.636886     -7.090141      7.701435
  H      -2.768429     -6.833618      9.976723
  H      -2.138473     -5.231477      9.633982
  H      -4.761929     -5.863981     10.668824
  H      -4.156599     -4.271070     10.223156
  H      -6.207422     -4.698630      8.946654
  H      -5.587761     -6.237982      8.360686
  H      -4.536024     -3.430448      7.727352
  H      -5.344253     -4.513544      6.622888
  N      -4.270124     -2.932031      4.997638
  H      -4.126586     -2.299827      5.799322
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306373155842
  N      -3.304244     -3.759785      2.296286
  C      -3.153617     -4.801861      1.280590
  C      -2.714451     -6.110903      1.909607
  N      -3.649102     -6.463494      2.994820
  C      -4.911308     -7.056039      2.497239
  C      -6.014239     -6.670488      3.463656
  N      -6.019125     -5.207547      3.589428
  Mo     -4.230069     -4.386677      4.008799
  N      -3.450886     -5.548561      5.575444
  C      -2.392727     -6.422982      5.079797
  C      -3.002127     -7.314534      4.015118
  H      -1.982206     -7.075825      5.865092
  H      -1.526276     -5.865709      4.659029
  H      -3.775562     -7.933824      4.489761
  H      -2.262582     -7.985073      3.541158
  H      -6.974195     -7.069364      3.111193
  H      -5.821753     -7.158459      4.439536
  H      -5.128749     -6.623450      1.511390
  H      -4.809466     -8.151483      2.384148
  H      -2.418496     -4.539803      0.510139
  H      -4.109657     -4.956174      0.740463
  H      -1.721381     -5.973102      2.361480
  H      -2.651653     -6.929410      1.165784
  C       1.441743     -1.613041      1.916102
  N       0.334284     -0.842642      2.470728
  C      -0.371246     -1.535945      3.551184
  C      -1.225784     -2.733546      3.122746
  C      -2.441149     -2.531534      2.173411
  C      -1.944929     -2.276265      0.728979
  C      -3.066740     -1.978503     -0.269737
  C      -3.900926     -0.778359      0.184129
  C      -4.391864     -0.983647      1.617057
  C      -3.232359     -1.267435      2.567987
  C     -10.108240     -6.591196      5.750172
  N      -8.694105     -6.864420      5.515897
  C      -7.809826     -5.793820      5.987360
  C      -7.846431     -4.508843      5.161153
  C      -7.352791     -4.542970      3.690608
  C      -8.405056     -5.209749      2.773984
  C      -7.987780     -5.246946      1.293947
  C      -7.209379     -3.982139      0.883350
  C      -7.643372     -2.810700      1.760760
  C      -7.246825     -3.056497      3.224297
  C      -2.944712     -0.542126      8.261896
  N      -2.823500     -1.684742      7.362015
  C      -2.179360     -2.841681      7.996998
  C      -2.100165     -4.038448      7.043874
  C      -3.284424     -5.073268      6.979229
  C      -2.920541     -6.260437      7.912237
  C      -2.958289     -5.907449      9.404478
  C      -4.314965     -5.304202      9.841897
  C      -5.278008     -5.238114      8.657732
  C      -4.650925     -4.498371      7.473521
  H       2.139369     -2.006092      2.687176
  H       2.012594     -0.985913      1.217605
  H       1.055088     -2.473489      1.350722
  H       0.692425      0.041859      2.833164
  H       0.341590     -1.911488      4.321967
  H      -1.013905     -0.796653      4.053260
  H      -0.584470     -3.526027      2.698520
  H      -1.642091     -3.150214      4.053472
  H      -1.304700     -3.099835      0.375382
  H      -1.277140     -1.403364      0.801786
  H      -2.634130     -1.791862     -1.266201
  H      -3.727519     -2.854854     -0.372123
  H      -4.751633     -0.623032     -0.499057
  H      -3.281116      0.135018      0.135290
  H      -4.958817     -0.104986      1.964436
  H      -5.081105     -1.840764      1.639434
  H      -3.593607     -1.375502      3.599547
  H      -2.534243     -0.415109      2.543511
  H     -10.331226     -6.267662      6.790052
  H     -10.456999     -5.795875      5.074980
  H     -10.698363     -7.492074      5.531918
  H      -8.440375     -7.724138      6.004842
  H      -8.046552     -5.511592      7.038531
  H      -6.782275     -6.184364      5.996861
  H      -7.211863     -3.778485      5.691077
  H      -8.864805     -4.083705      5.170492
  H      -8.676544     -6.205883      3.146723
  H      -9.317473     -4.600002      2.877529
  H      -8.896989     -5.340947      0.677940
  H      -7.385185     -6.144177      1.085584
  H      -7.363396     -3.762367     -0.184320
  H      -6.129025     -4.140603      1.029637
  H      -8.736575     -2.683122      1.677194
  H      -7.199670     -1.866229      1.412321
  H      -6.216306     -2.717819      3.403541
  H      -7.880578     -2.439923      3.880797
  H      -3.651541     -0.788241      9.069029
  H      -3.345085      0.321601      7.713432
  H      -1.985859     -0.244384      8.735187
  H      -2.260871     -1.417882      6.548624
  H      -2.759004     -3.082757      8.902594
  H      -1.158457     -2.581625      8.351481
  H      -1.970666     -3.633932      6.029268
  H      -1.177813     -4.598733      7.266419
  H      -1.910420     -6.627188      7.682524
  H      -3.615858     -7.090428      7.705470
  H      -2.740142     -6.819835      9.980452
  H      -2.136866     -5.209508      9.630855
  H      -4.753490     -5.887241     10.666141
  H      -4.167315     -4.283390     10.232219
  H      -6.209897     -4.727159      8.947748
  H      -5.573182     -6.257330      8.356793
  H      -4.543472     -3.437923      7.742774
  H      -5.345496     -4.514090      6.628309
  N      -4.277270     -2.932475      5.003540
  H      -4.133986     -2.299917      5.805393
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306402369485
  N      -3.299971     -3.759910      2.299839
  C      -3.151112     -4.801694      1.283608
  C      -2.712717     -6.111479      1.911597
  N      -3.647045     -6.463213      2.997385
  C      -4.910103     -7.054623      2.500448
  C      -6.012406     -6.668574      3.467731
  N      -6.019156     -5.205243      3.591918
  Mo     -4.229422     -4.384917      4.011452
  N      -3.452009     -5.545339      5.578780
  C      -2.392684     -6.419578      5.083314
  C      -3.000303     -7.312560      4.019170
  H      -1.981571     -7.071091      5.869287
  H      -1.527011     -5.861458      4.662200
  H      -3.773249     -7.933276      4.492788
  H      -2.258953     -7.982276      3.546770
  H      -6.972961     -7.069072      3.118851
  H      -5.817071     -7.154584      4.443972
  H      -5.127128     -6.621633      1.514679
  H      -4.808717     -8.150093      2.386912
  H      -2.416710     -4.539867      0.512245
  H      -4.107636     -4.955232      0.744214
  H      -1.719024     -5.975605      2.362575
  H      -2.652132     -6.929705      1.167265
  C       1.453672     -1.639158      1.891082
  N       0.355089     -0.860904      2.451479
  C      -0.348667     -1.549066      3.536316
  C      -1.214309     -2.741180      3.114894
  C      -2.435172     -2.532380      2.174846
  C      -1.948863     -2.273735      0.727658
  C      -3.077227     -1.971206     -0.262495
  C      -3.909177     -0.773439      0.202115
  C      -4.389239     -0.983745      1.638151
  C      -3.221947     -1.268695      2.578861
  C     -10.114919     -6.593148      5.739109
  N      -8.699715     -6.866987      5.511051
  C      -7.817544     -5.796367      5.985774
  C      -7.850963     -4.510852      5.160953
  C      -7.353799     -4.542002      3.691394
  C      -8.403330     -5.208292      2.771086
  C      -7.982851     -5.242574      1.292275
  C      -7.207074     -3.975011      0.885144
  C      -7.643737     -2.806178      1.764814
  C      -7.248561     -3.054608      3.228288
  C      -2.972296     -0.533252      8.263955
  N      -2.842232     -1.673326      7.362194
  C      -2.190771     -2.827282      7.995042
  C      -2.105903     -4.022494      7.039998
  C      -3.282794     -5.066667      6.980456
  C      -2.904122     -6.249239      7.914606
  C      -2.948813     -5.893789      9.405584
  C      -4.320780     -5.323889      9.841447
  C      -5.277309     -5.260736      8.651339
  C      -4.651663     -4.501694      7.479293
  H       2.154982     -2.033733      2.658085
  H       2.022676     -1.018236      1.185569
  H       1.057168     -2.499285      1.332083
  H       0.720397      0.021537      2.811632
  H       0.366903     -1.929228      4.302256
  H      -0.982832     -0.805083      4.042353
  H      -0.582194     -3.538024      2.685573
  H      -1.626948     -3.154198      4.048489
  H      -1.313371     -3.097528      0.366076
  H      -1.278222     -1.402856      0.797347
  H      -2.651204     -1.779647     -1.260840
  H      -3.737540     -2.847887     -0.364895
  H      -4.764804     -0.617002     -0.474668
  H      -3.290658      0.140698      0.151261
  H      -4.954716     -0.107070      1.992704
  H      -5.076517     -1.842440      1.662765
  H      -3.574510     -1.377986      3.613384
  H      -2.522894     -0.417120      2.548684
  H     -10.342337     -6.269307      6.777926
  H     -10.460254     -5.797707      5.062337
  H     -10.704498     -7.493711      5.518202
  H      -8.448079     -7.725752      6.002912
  H      -8.057783     -5.515079      7.036430
  H      -6.789903     -6.186626      5.998681
  H      -7.216892     -3.782074      5.693654
  H      -8.868818     -4.084399      5.168418
  H      -8.674833     -6.205610      3.140942
  H      -9.316660     -4.599703      2.873849
  H      -8.890210     -5.339465      0.673950
  H      -7.376814     -6.137725      1.085079
  H      -7.359854     -3.753351     -0.182323
  H      -6.126843     -4.131770      1.032497
  H      -8.737006     -2.679855      1.680153
  H      -7.200645     -1.860282      1.419270
  H      -6.218433     -2.716064      3.410003
  H      -7.882517     -2.438951      3.885505
  H      -3.680059     -0.784765      9.068608
  H      -3.375847      0.329381      7.716147
  H      -2.016449     -0.231209      8.740578
  H      -2.281513     -1.401026      6.549344
  H      -2.768691     -3.072394      8.900729
  H      -1.171277     -2.561751      8.349426
  H      -1.983530     -3.615964      6.025229
  H      -1.178702     -4.576189      7.258565
  H      -1.889113     -6.602636      7.685429
  H      -3.587992     -7.089014      7.709026
  H      -2.705612     -6.797356      9.985392
  H      -2.145360     -5.173883      9.627791
  H      -4.753499     -5.928030     10.653492
  H      -4.195648     -4.306217     10.247399
  H      -6.218483     -4.766022      8.939327
  H      -5.555789     -6.281193      8.338492
  H      -4.547755     -3.445507      7.766988
  H      -5.344397     -4.503545      6.632323
  N      -4.282581     -2.931242      5.005770
  H      -4.142759     -2.301293      5.810683
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306414605741
  N      -3.300974     -3.759374      2.299612
  C      -3.153051     -4.801766      1.283784
  C      -2.714666     -6.112168      1.910574
  N      -3.646829     -6.463463      2.997920
  C      -4.910715     -7.055195      2.503641
  C      -6.012171     -6.668387      3.471937
  N      -6.019241     -5.205018      3.594560
  Mo     -4.229282     -4.384491      4.012013
  N      -3.448600     -5.544902      5.578401
  C      -2.390096     -6.419149      5.082159
  C      -2.998598     -7.312458      4.019023
  H      -1.978070     -7.069837      5.868297
  H      -1.524864     -5.861575      4.659200
  H      -3.770739     -7.933325      4.493784
  H      -2.257471     -7.981826      3.545896
  H      -6.973052     -7.069022      3.123999
  H      -5.815654     -7.153669      4.448315
  H      -5.129595     -6.622711      1.517990
  H      -4.809653     -8.150760      2.390602
  H      -2.419372     -4.540106      0.511749
  H      -4.110305     -4.954972      0.745451
  H      -1.719803     -5.977179      2.359477
  H      -2.656048     -6.930296      1.166031
  C       1.453085     -1.637667      1.886238
  N       0.354788     -0.859286      2.447462
  C      -0.347838     -1.547340      3.533476
  C      -1.213516     -2.740435      3.113788
  C      -2.434507     -2.532325      2.174021
  C      -1.947897     -2.275670      0.726673
  C      -3.074809     -1.972333     -0.264709
  C      -3.905805     -0.773586      0.199097
  C      -4.386941     -0.982960      1.634951
  C      -3.220936     -1.267902      2.577064
  C     -10.119985     -6.579892      5.740214
  N      -8.705551     -6.858192      5.513379
  C      -7.820303     -5.789508      5.988115
  C      -7.851522     -4.505061      5.161351
  C      -7.353446     -4.540463      3.692107
  C      -8.403041     -5.208371      2.773467
  C      -7.982493     -5.246742      1.294762
  C      -7.205298     -3.981214      0.884443
  C      -7.640832     -2.809501      1.760811
  C      -7.246501     -3.054238      3.225369
  C      -2.984221     -0.534158      8.271791
  N      -2.848007     -1.671005      7.366823
  C      -2.195503     -2.824994      7.998326
  C      -2.106248     -4.018334      7.041549
  C      -3.279282     -5.067114      6.980802
  C      -2.895131     -6.249182      7.913058
  C      -2.942731     -5.895649      9.404350
  C      -4.319767     -5.338435      9.840914
  C      -5.274198     -5.274351      8.649049
  C      -4.649714     -4.507297      7.481421
  H       2.155796     -2.031308      2.652395
  H       2.020774     -1.017440      1.179072
  H       1.055864     -2.498448      1.328781
  H       0.720795      0.023210      2.806901
  H       0.368260     -1.927027      4.299110
  H      -0.981665     -0.803275      4.039794
  H      -0.581758     -3.537949      2.685147
  H      -1.625435     -3.152109      4.048472
  H      -1.313441     -3.100882      0.366403
  H      -1.275972     -1.405758      0.795640
  H      -2.647079     -1.780626     -1.262298
  H      -3.735916     -2.848272     -0.368760
  H      -4.760919     -0.616204     -0.478133
  H      -3.285976      0.139670      0.148480
  H      -4.952840     -0.106023      1.988319
  H      -5.074412     -1.841540      1.659770
  H      -3.575728     -1.376248      3.610990
  H      -2.521391     -0.416719      2.547692
  H     -10.347433     -6.255287      6.778794
  H     -10.462158     -5.783422      5.063055
  H     -10.712183     -7.478616      5.518828
  H      -8.457089     -7.717605      6.005635
  H      -8.059803     -5.506534      7.038402
  H      -6.793674     -6.182024      6.001156
  H      -7.216964     -3.776009      5.693015
  H      -8.868775     -4.077302      5.167391
  H      -8.675463     -6.204559      3.145540
  H      -9.315992     -4.598901      2.874910
  H      -8.889792     -5.344968      0.676572
  H      -7.376812     -6.142741      1.090109
  H      -7.357789     -3.761634     -0.183499
  H      -6.125286     -4.139587      1.032430
  H      -8.733868     -2.682134      1.674966
  H      -7.196109     -1.865384      1.412861
  H      -6.215962     -2.715928      3.405926
  H      -7.880194     -2.436123      3.880414
  H      -3.694487     -0.789706      9.072956
  H      -3.387441      0.329415      7.725234
  H      -2.030776     -0.231678      8.752944
  H      -2.285401     -1.394384      6.556938
  H      -2.774974     -3.073060      8.902199
  H      -1.177307     -2.558111      8.355336
  H      -1.985945     -3.609993      6.027232
  H      -1.176843     -4.568670      7.259150
  H      -1.877970     -6.596679      7.684179
  H      -3.574292     -7.092326      7.705706
  H      -2.690758     -6.797391      9.983236
  H      -2.146133     -5.168356      9.626857
  H      -4.749898     -5.950812     10.648120
  H      -4.202681     -4.322487     10.253563
  H      -6.218175     -4.785228      8.937390
  H      -5.546745     -6.294554      8.331123
  H      -4.547593     -3.452598      7.775093
  H      -5.342141     -4.506049      6.634351
  N      -4.286135     -2.931455      5.007444
  H      -4.146745     -2.300605      5.811876
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306428225853
  N      -3.300299     -3.758265      2.300186
  C      -3.151850     -4.801629      1.285417
  C      -2.714200     -6.112200      1.912063
  N      -3.646783     -6.462957      2.998908
  C      -4.910899     -7.054005      2.504525
  C      -6.013106     -6.666651      3.472196
  N      -6.019741     -5.203251      3.594636
  Mo     -4.230247     -4.383691      4.011949
  N      -3.448325     -5.543881      5.579068
  C      -2.391094     -6.419612      5.083601
  C      -2.999916     -7.312427      4.020281
  H      -1.980793     -7.070401      5.870580
  H      -1.524466     -5.863980      4.660606
  H      -3.772779     -7.932410      4.495075
  H      -2.259135     -7.982491      3.547634
  H      -6.973572     -7.066374      3.122106
  H      -5.818230     -7.152462      4.448609
  H      -5.129621     -6.621553      1.518818
  H      -4.810966     -8.149703      2.391737
  H      -2.418272     -4.540452      0.513207
  H      -4.109226     -4.955154      0.747283
  H      -1.719083     -5.978190      2.360830
  H      -2.655934     -6.930088      1.167230
  C       1.455448     -1.645123      1.876015
  N       0.361007     -0.863285      2.440612
  C      -0.340676     -1.549795      3.528432
  C      -1.209313     -2.741733      3.111212
  C      -2.432353     -2.532219      2.174180
  C      -1.948896     -2.274933      0.726222
  C      -3.077654     -1.972701     -0.262963
  C      -3.907584     -0.773745      0.202271
  C      -4.385096     -0.982456      1.639416
  C      -3.217481     -1.267800      2.579765
  C     -10.115385     -6.582049      5.742904
  N      -8.700658     -6.857139      5.514518
  C      -7.817083     -5.786916      5.989174
  C      -7.850718     -4.502617      5.161722
  C      -7.353706     -4.538455      3.692118
  C      -8.403063     -5.206596      2.773716
  C      -7.982075     -5.245156      1.294849
  C      -7.203401     -3.980317      0.884772
  C      -7.639587     -2.807944      1.759660
  C      -7.247946     -3.052051      3.225266
  C      -2.995483     -0.533274      8.275190
  N      -2.853730     -1.667528      7.367732
  C      -2.199245     -2.820771      7.998399
  C      -2.107555     -4.013551      7.041371
  C      -3.278210     -5.065337      6.981366
  C      -2.890827     -6.246201      7.913469
  C      -2.943224     -5.892998      9.404617
  C      -4.325992     -5.348665      9.839731
  C      -5.276140     -5.281542      8.644317
  C      -4.649508     -4.507499      7.482384
  H       2.159048     -2.041549      2.639876
  H       2.023225     -1.026430      1.167568
  H       1.053754     -2.504246      1.319220
  H       0.731838      0.017234      2.800094
  H       0.375833     -1.930549      4.293110
  H      -0.972170     -0.804311      4.035592
  H      -0.580316     -3.541172      2.681898
  H      -1.619895     -3.151670      4.047513
  H      -1.314452     -3.099754      0.365008
  H      -1.277302     -1.404597      0.794048
  H      -2.651379     -1.780599     -1.261121
  H      -3.738840     -2.848775     -0.366195
  H      -4.764515     -0.616250     -0.472636
  H      -3.287502      0.139248      0.149908
  H      -4.950531     -0.105389      1.993372
  H      -5.072905     -1.841044      1.666534
  H      -3.572068     -1.376307      3.613664
  H      -2.517702     -0.416834      2.550672
  H     -10.342865     -6.259477      6.782119
  H     -10.459767     -5.785386      5.067093
  H     -10.705803     -7.481776      5.520721
  H      -8.449946     -7.716699      6.005368
  H      -8.057323     -5.503868      7.039223
  H      -6.789810     -6.177707      6.002051
  H      -7.216892     -3.772399      5.692717
  H      -8.868561     -4.076320      5.168118
  H      -8.675583     -6.202713      3.145772
  H      -9.316030     -4.597056      2.874928
  H      -8.889196     -5.342941      0.676355
  H      -7.376785     -6.141507      1.090455
  H      -7.354727     -3.760569     -0.183301
  H      -6.123529     -4.139566      1.034290
  H      -8.732341     -2.679890      1.671593
  H      -7.193262     -1.864645      1.411720
  H      -6.218805     -2.711076      3.408032
  H      -7.885367     -2.435639      3.878249
  H      -3.706059     -0.793500      9.074541
  H      -3.400980      0.330110      7.729989
  H      -2.043838     -0.228511      8.758468
  H      -2.290344     -1.387284      6.559679
  H      -2.779098     -3.070639      8.901571
  H      -1.181838     -2.552243      8.356396
  H      -1.989769     -3.604973      6.026863
  H      -1.176377     -4.561260      7.258017
  H      -1.871553     -6.589020      7.686470
  H      -3.565754     -7.092305      7.704329
  H      -2.682766     -6.792034      9.983930
  H      -2.154115     -5.157782      9.627669
  H      -4.755482     -5.970574     10.639974
  H      -4.217347     -4.335398     10.261263
  H      -6.222718     -4.796760      8.931359
  H      -5.543642     -6.301050      8.320276
  H      -4.547626     -3.454516      7.782140
  H      -5.340574     -4.502044      6.634393
  N      -4.288706     -2.930746      5.007417
  H      -4.150101     -2.300306      5.812438
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306437561805
  N      -3.299649     -3.757498      2.299585
  C      -3.149675     -4.801744      1.285763
  C      -2.712523     -6.112386      1.912891
  N      -3.645663     -6.463193      2.999263
  C      -4.909992     -7.053646      2.504805
  C      -6.012823     -6.665865      3.471591
  N      -6.019099     -5.202451      3.594347
  Mo     -4.230172     -4.383700      4.011050
  N      -3.445801     -5.542797      5.579059
  C      -2.389755     -6.419734      5.084025
  C      -2.999527     -7.312612      4.021049
  H      -1.980464     -7.070612      5.871419
  H      -1.522148     -5.865733      4.660688
  H      -3.772862     -7.931818      4.496088
  H      -2.259103     -7.983416      3.548842
  H      -6.972717     -7.064857      3.119099
  H      -5.819877     -7.152201      4.448079
  H      -5.128528     -6.621635      1.518890
  H      -4.811010     -8.149503      2.392545
  H      -2.415910     -4.540766      0.513629
  H      -4.106682     -4.955901      0.747153
  H      -1.717431     -5.979181      2.361918
  H      -2.654021     -6.929901      1.167612
  C       1.459034     -1.651753      1.870587
  N       0.366689     -0.867664      2.436574
  C      -0.335008     -1.553283      3.524940
  C      -1.206217     -2.743588      3.108860
  C      -2.430891     -2.532179      2.174100
  C      -1.950006     -2.272813      0.725800
  C      -3.080380     -1.970143     -0.261144
  C      -3.909090     -0.771282      0.206698
  C      -4.383822     -0.980983      1.644527
  C      -3.215055     -1.268342      2.583123
  C     -10.115325     -6.575473      5.749893
  N      -8.701524     -6.852072      5.518032
  C      -7.815555     -5.782734      5.990157
  C      -7.848721     -4.499293      5.161228
  C      -7.353071     -4.537433      3.691288
  C      -8.402948     -5.206775      2.774498
  C      -7.983274     -5.247169      1.295089
  C      -7.203916     -3.983429      0.882843
  C      -7.639261     -2.809498      1.755924
  C      -7.248437     -3.051686      3.222203
  C      -3.009092     -0.532640      8.276821
  N      -2.861154     -1.664784      7.367653
  C      -2.203212     -2.816368      7.997840
  C      -2.108403     -4.008486      7.040389
  C      -3.275843     -5.063902      6.981326
  C      -2.884416     -6.243450      7.913479
  C      -2.941532     -5.891126      9.404595
  C      -4.329667     -5.359566      9.838195
  C      -5.275859     -5.290410      8.639625
  C      -4.648424     -4.509513      7.482805
  H       2.162369     -2.050198      2.633594
  H       2.027595     -1.033690      1.162197
  H       1.055129     -2.509592      1.313435
  H       0.740909      0.011035      2.797158
  H       0.381460     -1.935202      4.289047
  H      -0.964827     -0.806777      4.032699
  H      -0.579674     -3.544551      2.678809
  H      -1.615552     -3.152234      4.046210
  H      -1.315472     -3.096848      0.362953
  H      -1.278890     -1.402056      0.793548
  H      -2.655499     -1.776882     -1.259708
  H      -3.741886     -2.845965     -0.364349
  H      -4.767416     -0.612596     -0.466119
  H      -3.288566      0.141397      0.154049
  H      -4.948406     -0.103988      2.000082
  H      -5.072174     -1.839059      1.672279
  H      -3.569355     -1.378743      3.616875
  H      -2.515180     -0.417468      2.555623
  H     -10.340060     -6.253030      6.789756
  H     -10.460429     -5.778191      5.075149
  H     -10.707284     -7.474484      5.528802
  H      -8.450407     -7.712050      6.007897
  H      -8.054031     -5.498069      7.040168
  H      -6.788905     -6.175208      6.001949
  H      -7.213937     -3.768765      5.690654
  H      -8.866335     -4.072383      5.168054
  H      -8.675327     -6.202424      3.147918
  H      -9.315883     -4.597158      2.875606
  H      -8.891103     -5.344919      0.677671
  H      -7.378857     -6.144197      1.090946
  H      -7.355662     -3.764954     -0.185433
  H      -6.124166     -4.143164      1.032300
  H      -8.731847     -2.680568      1.667203
  H      -7.191656     -1.867288      1.406645
  H      -6.220262     -2.708602      3.405761
  H      -7.888292     -2.436001      3.873522
  H      -3.719286     -0.797816      9.074872
  H      -3.418160      0.329689      7.732594
  H      -2.059421     -0.224139      8.761598
  H      -2.297658     -1.380984      6.560849
  H      -2.782720     -3.068422      8.900666
  H      -1.186711     -2.545103      8.356340
  H      -1.993633     -3.599457      6.025796
  H      -1.175078     -4.553057      7.255710
  H      -1.863033     -6.581157      7.688093
  H      -3.554701     -7.092882      7.702753
  H      -2.673192     -6.787590      9.984276
  H      -2.159484     -5.148648      9.628534
  H      -4.758199     -5.990863     10.631619
  H      -4.229593     -4.349043     10.268416
  H      -6.225288     -4.810647      8.925564
  H      -5.537869     -6.309525      8.309980
  H      -4.548806     -3.457781      7.787652
  H      -5.338041     -4.501622      6.633702
  N      -4.291619     -2.931713      5.007895
  H      -4.153642     -2.300671      5.812589
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306445789008
  N      -3.299991     -3.756528      2.299552
  C      -3.148294     -4.801490      1.286602
  C      -2.711854     -6.111879      1.914842
  N      -3.646124     -6.462637      3.000338
  C      -4.910234     -7.052722      2.505010
  C      -6.013752     -6.664752      3.470829
  N      -6.019684     -5.201357      3.593712
  Mo     -4.231501     -4.383296      4.010652
  N      -3.446364     -5.541647      5.579940
  C      -2.391002     -6.419525      5.085541
  C      -3.001166     -7.312241      4.022590
  H      -1.982843     -7.070703      5.873243
  H      -1.522540     -5.866536      4.662545
  H      -3.775293     -7.930473      4.497566
  H      -2.261178     -7.983916      3.550902
  H      -6.973094     -7.063537      3.116500
  H      -5.822506     -7.151147      4.447605
  H      -5.128070     -6.620764      1.518938
  H      -4.811779     -8.148648      2.392945
  H      -2.413749     -4.540709      0.515109
  H      -4.104564     -4.956129      0.746866
  H      -1.717250     -5.978980      2.364956
  H      -2.652522     -6.929344      1.169545
  C       1.461386     -1.660158      1.863522
  N       0.371549     -0.873643      2.431169
  C      -0.329469     -1.557650      3.520907
  C      -1.203820     -2.746184      3.106712
  C      -2.430100     -2.532396      2.174307
  C      -1.951685     -2.271626      0.725341
  C      -3.084126     -1.968409     -0.258978
  C      -3.910599     -0.768825      0.210995
  C      -4.382055     -0.978077      1.649901
  C      -3.211949     -1.268166      2.586147
  C     -10.111498     -6.579411      5.752448
  N      -8.697237     -6.852589      5.519569
  C      -7.813405     -5.781151      5.990259
  C      -7.848713     -4.498285      5.160560
  C      -7.353562     -4.536389      3.690509
  C      -8.403357     -5.205658      2.773479
  C      -7.983196     -5.246119      1.294073
  C      -7.201658     -3.983546      0.882553
  C      -7.637252     -2.808645      1.754240
  C      -7.249770     -3.050637      3.221492
  C      -3.017632     -0.531703      8.278872
  N      -2.865899     -1.661940      7.367885
  C      -2.205047     -2.812674      7.996739
  C      -2.109875     -4.004160      7.038498
  C      -3.275584     -5.061533      6.981584
  C      -2.880998     -6.239773      7.914194
  C      -2.941279     -5.887416      9.405100
  C      -4.333626     -5.366137      9.837512
  C      -5.276715     -5.294852      8.636501
  C      -4.648400     -4.508742      7.483941
  H       2.165010     -2.059857      2.625574
  H       2.030092     -1.043187      1.154295
  H       1.054968     -2.517233      1.307038
  H       0.748792      0.003876      2.791595
  H       0.387559     -1.940702      4.283909
  H      -0.957085     -0.809856      4.029489
  H      -0.579871     -3.548612      2.675783
  H      -1.611752     -3.153330      4.045292
  H      -1.317429     -3.095094      0.360794
  H      -1.280710     -1.400723      0.792520
  H      -2.661363     -1.775408     -1.258498
  H      -3.746519     -2.843694     -0.360457
  H      -4.770544     -0.609064     -0.459456
  H      -3.289173      0.143163      0.156880
  H      -4.944342     -0.100269      2.007037
  H      -5.071801     -1.834902      1.679094
  H      -3.565245     -1.379780      3.620106
  H      -2.511325     -0.417958      2.559343
  H     -10.336208     -6.257360      6.792437
  H     -10.459111     -5.783083      5.077859
  H     -10.701488     -7.479873      5.531999
  H      -8.443433     -7.711809      6.009395
  H      -8.052347     -5.496031      7.040040
  H      -6.786100     -6.171852      6.002176
  H      -7.214817     -3.766543      5.689369
  H      -8.867040     -4.073083      5.167379
  H      -8.675890     -6.201261      3.146948
  H      -9.316186     -4.595859      2.874114
  H      -8.891099     -5.341644      0.676428
  H      -7.380432     -6.144149      1.089495
  H      -7.351361     -3.765558     -0.186105
  H      -6.122418     -4.144127      1.034133
  H      -8.729479     -2.678307      1.663344
  H      -7.187635     -1.867229      1.405329
  H      -6.222800     -2.705815      3.408167
  H      -7.892986     -2.436695      3.871159
  H      -3.727016     -0.800883      9.076286
  H      -3.429627      0.330098      7.736027
  H      -2.069102     -0.220764      8.764267
  H      -2.302781     -1.375231      6.561800
  H      -2.783035     -3.066250      8.900153
  H      -1.188559     -2.539970      8.354103
  H      -1.998553     -3.594636      6.023753
  H      -1.175024     -4.547024      7.251423
  H      -1.858156     -6.573874      7.689963
  H      -3.547895     -7.091785      7.703011
  H      -2.666461     -6.781371      9.985607
  H      -2.164743     -5.139148      9.628987
  H      -4.761494     -6.005595     10.624791
  H      -4.240591     -4.358317     10.275599
  H      -6.228265     -4.818863      8.921557
  H      -5.534824     -6.313498      8.302034
  H      -4.549427     -3.458217      7.793172
  H      -5.337069     -4.497707      6.634091
  N      -4.294172     -2.932413      5.008972
  H      -4.156540     -2.301475      5.813827
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306453019661
  N      -3.299766     -3.755860      2.298850
  C      -3.145793     -4.801859      1.287032
  C      -2.709999     -6.111646      1.917101
  N      -3.645602     -6.462319      3.001697
  C      -4.909234     -7.052416      2.505237
  C      -6.013477     -6.664290      3.469903
  N      -6.019036     -5.200875      3.593033
  Mo     -4.231480     -4.383078      4.009866
  N      -3.445537     -5.540376      5.580567
  C      -2.390573     -6.418964      5.086844
  C      -3.001409     -7.311873      4.024425
  H      -1.982979     -7.070257      5.874706
  H      -1.521658     -5.866633      4.663955
  H      -3.776271     -7.928929      4.499683
  H      -2.262106     -7.984592      3.553107
  H      -6.972340     -7.063071      3.114220
  H      -5.823772     -7.150542      4.447026
  H      -5.126198     -6.620698      1.518868
  H      -4.810740     -8.148376      2.393476
  H      -2.410004     -4.541384      0.516593
  H      -4.100935     -4.957191      0.745578
  H      -1.716161     -5.978477      2.368708
  H      -2.649387     -6.929418      1.172201
  C       1.463431     -1.666326      1.856224
  N       0.375592     -0.878119      2.425358
  C      -0.324458     -1.560778      3.516511
  C      -1.201619     -2.748021      3.104451
  C      -2.429353     -2.532427      2.174195
  C      -1.953078     -2.269987      0.724550
  C      -3.087713     -1.966645     -0.257257
  C      -3.912858     -0.766985      0.214909
  C      -4.381306     -0.976251      1.654778
  C      -3.209763     -1.268242      2.588567
  C     -10.111647     -6.576026      5.755196
  N      -8.697778     -6.850144      5.521313
  C      -7.812854     -5.779086      5.990359
  C      -7.847531     -4.496770      5.160074
  C      -7.352940     -4.535752      3.689899
  C      -8.403370     -5.205344      2.773644
  C      -7.984133     -5.246764      1.293976
  C      -7.200401     -3.985949      0.881822
  C      -7.634907     -2.809400      1.751928
  C      -7.249587     -3.050390      3.219953
  C      -3.027327     -0.531292      8.282478
  N      -2.871295     -1.659453      7.369592
  C      -2.207071     -2.809253      7.996811
  C      -2.111007     -3.999524      7.037023
  C      -3.274551     -5.059252      6.981683
  C      -2.876398     -6.236466      7.914530
  C      -2.940596     -5.885275      9.405476
  C      -4.337365     -5.374893      9.836315
  C      -5.276943     -5.301292      8.632695
  C      -4.647954     -4.509107      7.484947
  H       2.167471     -2.066720      2.617520
  H       2.031947     -1.050136      1.146167
  H       1.055144     -2.522959      1.300437
  H       0.754829     -0.001191      2.785173
  H       0.393598     -1.944587      4.278152
  H      -0.950023     -0.811957      4.026079
  H      -0.579656     -3.551350      2.672490
  H      -1.607467     -3.153976      4.044411
  H      -1.318634     -3.092468      0.358221
  H      -1.282772     -1.398590      0.791295
  H      -2.667399     -1.773803     -1.257820
  H      -3.750423     -2.841876     -0.356835
  H      -4.774355     -0.606860     -0.453447
  H      -3.291329      0.144858      0.159422
  H      -4.941529     -0.097862      2.013654
  H      -5.071940     -1.832144      1.685023
  H      -3.561493     -1.381402      3.622948
  H      -2.509069     -0.418141      2.562016
  H     -10.335200     -6.253243      6.795215
  H     -10.459330     -5.779778      5.080535
  H     -10.702512     -7.476137      5.535717
  H      -8.443813     -7.709192      6.011324
  H      -8.050792     -5.493062      7.040153
  H      -6.785905     -6.170743      6.001991
  H      -7.213111     -3.765018      5.688195
  H      -8.865755     -4.071284      5.166950
  H      -8.675863     -6.200651      3.147995
  H      -9.315956     -4.595218      2.874268
  H      -8.892786     -5.339772      0.677033
  H      -7.383749     -6.146209      1.088637
  H      -7.348823     -3.769278     -0.187282
  H      -6.121617     -4.147604      1.034612
  H      -8.726814     -2.677203      1.659846
  H      -7.183313     -1.869124      1.402470
  H      -6.223335     -2.704576      3.408856
  H      -7.894829     -2.437213      3.868349
  H      -3.736238     -0.804570      9.078920
  H      -3.442079      0.330013      7.740967
  H      -2.080225     -0.217856      8.769010
  H      -2.308503     -1.369488      6.564420
  H      -2.783257     -3.064871      8.900783
  H      -1.190673     -2.534824      8.353030
  H      -2.003107     -3.588599      6.022492
  H      -1.174537     -4.540631      7.247198
  H      -1.851886     -6.566272      7.691560
  H      -3.539293     -7.091379      7.702334
  H      -2.659786     -6.777176      9.986275
  H      -2.169560     -5.131654      9.630391
  H      -4.764580     -6.023117     10.616829
  H      -4.252156     -4.370172     10.282993
  H      -6.230951     -4.829764      8.916866
  H      -5.530696     -6.319293      8.292848
  H      -4.550322     -3.459867      7.799024
  H      -5.335358     -4.494591      6.634080
  N      -4.295708     -2.933590      5.010104
  H      -4.159077     -2.302784      5.815220
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306460987902
  N      -3.299367     -3.755506      2.298671
  C      -3.143825     -4.802486      1.287941
  C      -2.709070     -6.111564      1.920048
  N      -3.646033     -6.461549      3.003926
  C      -4.908941     -7.052088      2.506133
  C      -6.013767     -6.663656      3.469744
  N      -6.018794     -5.200225      3.592429
  Mo     -4.231572     -4.382315      4.009570
  N      -3.445216     -5.538699      5.581331
  C      -2.390704     -6.418210      5.088306
  C      -3.002591     -7.311340      4.026902
  H      -1.983334     -7.069273      5.876426
  H      -1.521612     -5.866484      4.665068
  H      -3.778350     -7.926608      4.502997
  H      -2.264620     -7.985551      3.555633
  H      -6.972448     -7.062663      3.113854
  H      -5.824896     -7.149293      4.447333
  H      -5.124887     -6.620578      1.519438
  H      -4.809914     -8.148008      2.394679
  H      -2.406371     -4.542665      0.518845
  H      -4.097869     -4.957938      0.744670
  H      -1.716018     -5.977766      2.373124
  H      -2.647422     -6.930143      1.176134
  C       1.465276     -1.671840      1.848158
  N       0.379144     -0.881981      2.418052
  C      -0.319877     -1.562540      3.511122
  C      -1.199528     -2.749242      3.102092
  C      -2.428608     -2.532653      2.173852
  C      -1.954294     -2.269795      0.723334
  C      -3.090911     -1.966143     -0.256214
  C      -3.914501     -0.766042      0.217422
  C      -4.380410     -0.974701      1.658235
  C      -3.207535     -1.268098      2.589746
  C     -10.110978     -6.574833      5.754546
  N      -8.696940     -6.848934      5.521846
  C      -7.812466     -5.777399      5.990409
  C      -7.847123     -4.495450      5.159788
  C      -7.352634     -4.534827      3.689585
  C      -8.403571     -5.204576      2.773851
  C      -7.984911     -5.246643      1.294082
  C      -7.199164     -3.987330      0.881709
  C      -7.632840     -2.809496      1.750534
  C      -7.249265     -3.049713      3.219159
  C      -3.035542     -0.531197      8.288641
  N      -2.876049     -1.656946      7.373339
  C      -2.208325     -2.806230      7.997947
  C      -2.112070     -3.994683      7.035815
  C      -3.273692     -5.056520      6.981908
  C      -2.871918     -6.232854      7.914711
  C      -2.940149     -5.883370      9.405828
  C      -4.341308     -5.383959      9.835054
  C      -5.277365     -5.307802      8.628855
  C      -4.647500     -4.508904      7.486521
  H       2.169800     -2.072170      2.609054
  H       2.033480     -1.056932      1.136763
  H       1.055333     -2.528585      1.293765
  H       0.759353     -0.004679      2.775827
  H       0.399327     -1.946507      4.271580
  H      -0.943454     -0.812422      4.021165
  H      -0.578968     -3.553121      2.669220
  H      -1.602774     -3.153872      4.043747
  H      -1.320395     -3.091992      0.355519
  H      -1.283908     -1.398453      0.789153
  H      -2.672999     -1.774152     -1.257910
  H      -3.754167     -2.841206     -0.353502
  H      -4.777291     -0.605812     -0.449256
  H      -3.292762      0.145551      0.160269
  H      -4.938350     -0.095413      2.018390
  H      -5.072069     -1.829641      1.689635
  H      -3.557430     -1.381889      3.624749
  H      -2.506582     -0.418256      2.562478
  H     -10.335156     -6.251039      6.794121
  H     -10.458335     -5.779230      5.078969
  H     -10.701696     -7.475135      5.535551
  H      -8.443000     -7.707378      6.012924
  H      -8.050471     -5.491051      7.040107
  H      -6.785421     -6.168783      6.002496
  H      -7.212720     -3.763553      5.687688
  H      -8.865408     -4.070143      5.166387
  H      -8.675899     -6.199646      3.148938
  H      -9.315924     -4.594140      2.874506
  H      -8.894084     -5.337235      0.677511
  H      -7.386644     -6.147331      1.088024
  H      -7.346179     -3.771715     -0.187799
  H      -6.120726     -4.149849      1.035742
  H      -8.724486     -2.675761      1.657487
  H      -7.179755     -1.870119      1.400609
  H      -6.223340     -2.703680      3.409732
  H      -7.895468     -2.436712      3.866742
  H      -3.744116     -0.808241      9.084070
  H      -3.452370      0.330168      7.748851
  H      -2.089590     -0.216219      8.776377
  H      -2.313883     -1.363459      6.569017
  H      -2.782116     -3.064209      8.902731
  H      -1.191725     -2.530439      8.352462
  H      -2.007871     -3.581500      6.021793
  H      -1.174102     -4.534517      7.242414
  H      -1.845686     -6.558122      7.692940
  H      -3.530686     -7.090666      7.701273
  H      -2.653746     -6.773605      9.986457
  H      -2.174541     -5.124726      9.632278
  H      -4.767664     -6.040817     10.608867
  H      -4.264124     -4.382399     10.290165
  H      -6.233867     -4.840892      8.912220
  H      -5.526760     -6.324931      8.283172
  H      -4.550253     -3.461371      7.806459
  H      -5.333731     -4.489243      6.634795
  N      -4.296414     -2.934223      5.011850
  H      -4.161341     -2.304522      5.818083
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306467812140
  N      -3.298714     -3.755448      2.298077
  C      -3.142094     -4.803741      1.288662
  C      -2.707786     -6.111934      1.922780
  N      -3.645775     -6.460926      3.006351
  C      -4.908050     -7.052238      2.507555
  C      -6.013428     -6.663421      3.470339
  N      -6.018030     -5.199875      3.592385
  Mo     -4.230594     -4.381428      4.009078
  N      -3.444335     -5.536978      5.581946
  C      -2.389940     -6.417190      5.089775
  C      -3.002710     -7.310744      4.029537
  H      -1.982589     -7.067754      5.878275
  H      -1.520809     -5.865901      4.666123
  H      -3.779120     -7.924440      4.506619
  H      -2.265991     -7.986303      3.558256
  H      -6.972183     -7.062485      3.114848
  H      -5.824926     -7.148530      4.448281
  H      -5.123236     -6.621227      1.520460
  H      -4.808078     -8.148099      2.396615
  H      -2.403510     -4.544702      0.520388
  H      -4.095428     -4.959535      0.744319
  H      -1.715367     -5.976972      2.376868
  H      -2.645218     -6.931662      1.180231
  C       1.466475     -1.675965      1.838903
  N       0.382300     -0.884662      2.410185
  C      -0.315457     -1.563421      3.505153
  C      -1.197289     -2.749869      3.099209
  C      -2.427623     -2.532791      2.173005
  C      -1.955360     -2.269509      0.721744
  C      -3.093839     -1.965717     -0.255645
  C      -3.916539     -0.765627      0.219518
  C      -4.380094     -0.974288      1.661154
  C      -3.205645     -1.268130      2.590383
  C     -10.111813     -6.571828      5.752886
  N      -8.697881     -6.847532      5.521423
  C      -7.812766     -5.776644      5.990459
  C      -7.846404     -4.494618      5.160045
  C      -7.351861     -4.534143      3.689887
  C      -8.403239     -5.203801      2.774488
  C      -7.985216     -5.246152      1.294597
  C      -7.197592     -3.988145      0.882285
  C      -7.630534     -2.809460      1.750293
  C      -7.248071     -3.049186      3.219309
  C      -3.043098     -0.530871      8.295222
  N      -2.880851     -1.654533      7.377841
  C      -2.210200     -2.803427      8.000098
  C      -2.112990     -3.990099      7.035774
  C      -3.272745     -5.053975      6.982230
  C      -2.867935     -6.229747      7.914858
  C      -2.940621     -5.882577      9.406262
  C      -4.345815     -5.393019      9.833510
  C      -5.278288     -5.314600      8.624706
  C      -4.647288     -4.509151      7.487794
  H       2.171672     -2.076889      2.598902
  H       2.034327     -1.062143      1.126308
  H       1.054538     -2.532428      1.285531
  H       0.763283     -0.006861      2.765753
  H       0.405027     -1.947546      4.264321
  H      -0.937031     -0.812132      4.015880
  H      -0.577821     -3.554039      2.665272
  H      -1.597720     -3.153625      4.042511
  H      -1.322160     -3.091489      0.352327
  H      -1.284749     -1.398304      0.786688
  H      -2.678295     -1.774176     -1.258380
  H      -3.757209     -2.840958     -0.351105
  H      -4.780451     -0.605634     -0.445808
  H      -3.295106      0.146080      0.161096
  H      -4.936466     -0.094521      2.022550
  H      -5.072189     -1.828751      1.693406
  H      -3.553269     -1.382017      3.626180
  H      -2.504557     -0.418431      2.561501
  H     -10.336373     -6.247046      6.792074
  H     -10.457812     -5.776275      5.076562
  H     -10.703367     -7.471599      5.534026
  H      -8.445235     -7.705922      6.013257
  H      -8.050719     -5.490384      7.040200
  H      -6.785922     -6.168616      6.003031
  H      -7.211504     -3.763281      5.688086
  H      -8.864342     -4.068501      5.166571
  H      -8.675517     -6.198708      3.149992
  H      -9.315354     -4.593055      2.875457
  H      -8.894871     -5.334503      0.678370
  H      -7.388908     -6.147942      1.087602
  H      -7.343306     -3.773146     -0.187527
  H      -6.119445     -4.151685      1.037354
  H      -8.722010     -2.674610      1.656679
  H      -7.176464     -1.870689      1.400048
  H      -6.222247     -2.703339      3.411142
  H      -7.894466     -2.435865      3.866397
  H      -3.751494     -0.810818      9.089790
  H      -3.461410      0.330676      7.756882
  H      -2.098055     -0.214847      8.784048
  H      -2.319263     -1.358076      6.574258
  H      -2.782276     -3.063675      8.905268
  H      -1.193651     -2.526277      8.353686
  H      -2.011081     -3.574634      6.022408
  H      -1.173882     -4.528826      7.239938
  H      -1.840014     -6.550623      7.694428
  H      -3.522727     -7.090149      7.699524
  H      -2.649726     -6.771734      9.986322
  H      -2.180007     -5.119663      9.635028
  H      -4.771413     -6.057173     10.601541
  H      -4.275931     -4.394139     10.295589
  H      -6.237188     -4.852027      8.907099
  H      -5.523590     -6.330852      8.273692
  H      -4.550552     -3.463364      7.813684
  H      -5.332165     -4.484195      6.635119
  N      -4.295726     -2.934430      5.012938
  H      -4.163454     -2.306416      5.820948
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306480332367
  N      -3.297863     -3.749046      2.292516
  C      -3.144310     -4.798542      1.283782
  C      -2.707857     -6.105792      1.918529
  N      -3.643064     -6.454316      3.004964
  C      -4.904742     -7.049773      2.509435
  C      -6.008614     -6.660790      3.473768
  N      -6.014831     -5.197013      3.591594
  Mo     -4.227446     -4.373625      4.004335
  N      -3.440157     -5.528871      5.577108
  C      -2.383355     -6.406516      5.085523
  C      -2.995800     -7.302208      4.027172
  H      -1.973836     -7.055309      5.874315
  H      -1.515994     -5.853324      4.660760
  H      -3.770120     -7.916625      4.506768
  H      -2.259208     -7.976988      3.554610
  H      -6.967948     -7.061900      3.122357
  H      -5.816623     -7.143285      4.452377
  H      -5.122643     -6.621452      1.521756
  H      -4.801882     -8.145563      2.400807
  H      -2.407250     -4.540423      0.513696
  H      -4.099052     -4.954470      0.742019
  H      -1.714730     -5.968424      2.370373
  H      -2.645872     -6.926919      1.177545
  C       1.477634     -1.700230      1.815666
  N       0.401791     -0.900902      2.391118
  C      -0.296513     -1.573843      3.489420
  C      -1.187657     -2.755228      3.087833
  C      -2.420712     -2.530160      2.167439
  C      -1.953332     -2.266612      0.714758
  C      -3.094526     -1.953723     -0.256517
  C      -3.907339     -0.749303      0.224624
  C      -4.365945     -0.957864      1.667981
  C      -3.189245     -1.261530      2.590953
  C     -10.103782     -6.553927      5.772425
  N      -8.690553     -6.832525      5.539749
  C      -7.803707     -5.758714      5.999580
  C      -7.839698     -4.482593      5.160130
  C      -7.349815     -4.533047      3.688756
  C      -8.403638     -5.212434      2.783297
  C      -7.992179     -5.266856      1.302087
  C      -7.208411     -4.011319      0.875739
  C      -7.639659     -2.826047      1.735699
  C      -7.250201     -3.052051      3.205170
  C      -3.088685     -0.538593      8.333248
  N      -2.916917     -1.652429      7.405724
  C      -2.231516     -2.799093      8.015758
  C      -2.123995     -3.976089      7.040768
  C      -3.274417     -5.049447      6.979636
  C      -2.861492     -6.225832      7.908152
  C      -2.941965     -5.887150      9.401093
  C      -4.353087     -5.413240      9.826420
  C      -5.282181     -5.336205      8.614980
  C      -4.654375     -4.518306      7.485259
  H       2.182708     -2.106788      2.572834
  H       2.047501     -1.090884      1.100852
  H       1.056929     -2.553441      1.263826
  H       0.789682     -0.024732      2.743074
  H       0.424373     -1.962477      4.245922
  H      -0.910812     -0.817918      4.002077
  H      -0.574261     -3.561826      2.649604
  H      -1.584417     -3.158454      4.033174
  H      -1.327458     -3.091893      0.340190
  H      -1.276615     -1.400069      0.778561
  H      -2.683006     -1.763351     -1.261121
  H      -3.763811     -2.824764     -0.350038
  H      -4.772976     -0.582640     -0.436871
  H      -3.280495      0.158609      0.165200
  H      -4.914106     -0.074744      2.033788
  H      -5.063965     -1.807223      1.701514
  H      -3.532008     -1.374595      3.628448
  H      -2.482532     -0.416543      2.559411
  H     -10.325653     -6.220956      6.809590
  H     -10.450748     -5.763358      5.090785
  H     -10.696449     -7.454949      5.561876
  H      -8.437833     -7.687609      6.037278
  H      -8.038867     -5.465285      7.047941
  H      -6.776796     -6.150515      6.012395
  H      -7.203182     -3.747498      5.680997
  H      -8.857489     -4.056156      5.166708
  H      -8.672414     -6.204500      3.168601
  H      -9.316442     -4.602485      2.883104
  H      -8.904406     -5.361653      0.690592
  H      -7.395555     -6.169564      1.099877
  H      -7.358959     -3.805680     -0.195255
  H      -6.129375     -4.172296      1.027429
  H      -8.731825     -2.694103      1.645880
  H      -7.189298     -1.889410      1.375203
  H      -6.223977     -2.703190      3.389531
  H      -7.894121     -2.433469      3.849727
  H      -3.791737     -0.832814      9.127419
  H      -3.517739      0.323008      7.803504
  H      -2.145660     -0.216602      8.822129
  H      -2.361204     -1.342784      6.603224
  H      -2.798012     -3.073505      8.920222
  H      -1.217085     -2.513773      8.369002
  H      -2.026473     -3.550569      6.031096
  H      -1.180095     -4.508353      7.239640
  H      -1.829972     -6.535987      7.689031
  H      -3.507595     -7.091243      7.686640
  H      -2.644873     -6.776917      9.977079
  H      -2.189231     -5.118547      9.636597
  H      -4.774842     -6.085628     10.589395
  H      -4.294361     -4.416378     10.294341
  H      -6.246108     -4.883860      8.896909
  H      -5.517379     -6.352375      8.257272
  H      -4.565762     -3.474173      7.818812
  H      -5.337173     -4.491629      6.630995
  N      -4.291089     -2.927887      5.010164
  H      -4.161471     -2.302395      5.820557
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306520863537
  N      -3.307882     -3.741233      2.294360
  C      -3.156839     -4.791671      1.286115
  C      -2.710549     -6.096350      1.920053
  N      -3.638809     -6.448452      3.011563
  C      -4.897695     -7.054507      2.521862
  C      -6.000456     -6.669779      3.488976
  N      -6.013832     -5.206038      3.601561
  Mo     -4.230051     -4.367154      4.007826
  N      -3.433458     -5.518407      5.579093
  C      -2.372396     -6.390488      5.086563
  C      -2.982252     -7.291428      4.031701
  H      -1.956746     -7.034902      5.875632
  H      -1.509606     -5.832849      4.658287
  H      -3.750727     -7.909975      4.515455
  H      -2.243484     -7.962131      3.556797
  H      -6.959160     -7.076405      3.142615
  H      -5.801885     -7.148820      4.468093
  H      -5.121882     -6.630815      1.533604
  H      -4.786966     -8.149795      2.416424
  H      -2.425506     -4.531774      0.511144
  H      -4.114568     -4.951812      0.751041
  H      -1.716127     -5.951845      2.366892
  H      -2.647177     -6.918631      1.180585
  C       1.475984     -1.728045      1.781654
  N       0.413051     -0.919140      2.367296
  C      -0.282024     -1.586166      3.471481
  C      -1.185359     -2.760890      3.076388
  C      -2.426046     -2.525219      2.168724
  C      -1.972404     -2.256721      0.713133
  C      -3.122536     -1.934917     -0.244304
  C      -3.924942     -0.728776      0.250050
  C      -4.369412     -0.940825      1.697539
  C      -3.184209     -1.254744      2.606240
  C     -10.134620     -6.557626      5.738247
  N      -8.720876     -6.843383      5.516828
  C      -7.832358     -5.776165      5.990013
  C      -7.854786     -4.496673      5.154715
  C      -7.351519     -4.545995      3.688011
  C      -8.396916     -5.226453      2.773668
  C      -7.972986     -5.281356      1.295964
  C      -7.185338     -4.026103      0.875677
  C      -7.623267     -2.840156      1.731470
  C      -7.247450     -3.065159      3.204718
  C      -3.069701     -0.535499      8.351769
  N      -2.897735     -1.645564      7.419878
  C      -2.220288     -2.797745      8.027893
  C      -2.114044     -3.971677      7.049353
  C      -3.268686     -5.039982      6.982673
  C      -2.863485     -6.218712      7.911494
  C      -2.946999     -5.882056      9.404745
  C      -4.356043     -5.398435      9.826286
  C      -5.282256     -5.317958      8.612861
  C      -4.647698     -4.502823      7.484792
  H       2.183453     -2.143225      2.531928
  H       2.046062     -1.123493      1.062944
  H       1.042064     -2.576049      1.231956
  H       0.811574     -0.045771      2.714221
  H       0.441533     -1.981351      4.222016
  H      -0.885710     -0.825295      3.989316
  H      -0.580846     -3.568948      2.628330
  H      -1.573877     -3.166983      4.024656
  H      -1.355038     -3.083465      0.327691
  H      -1.290563     -1.393969      0.773998
  H      -2.721219     -1.742479     -1.252662
  H      -3.796477     -2.802909     -0.334130
  H      -4.796354     -0.555499     -0.402134
  H      -3.294614      0.176523      0.187913
  H      -4.908290     -0.055850      2.072653
  H      -5.072457     -1.785848      1.735465
  H      -3.515540     -1.368930      3.647239
  H      -2.472869     -0.413842      2.568948
  H     -10.363751     -6.227059      6.774579
  H     -10.471286     -5.762905      5.056287
  H     -10.730139     -7.454824      5.519451
  H      -8.478209     -7.702284      6.012816
  H      -8.075983     -5.485908      7.037206
  H      -6.807570     -6.172968      6.010747
  H      -7.220215     -3.765700      5.683833
  H      -8.870658     -4.065712      5.153066
  H      -8.668481     -6.218399      3.157105
  H      -9.310906     -4.617000      2.865697
  H      -8.879701     -5.377152      0.676460
  H      -7.374237     -6.183937      1.099472
  H      -7.327061     -3.820332     -0.196509
  H      -6.107691     -4.188715      1.035789
  H      -8.714508     -2.707779      1.631714
  H      -7.169386     -1.903796      1.374326
  H      -6.222612     -2.716650      3.397532
  H      -7.896164     -2.444831      3.842797
  H      -3.778238     -0.830145      9.140903
  H      -3.492059      0.330499      7.823783
  H      -2.127762     -0.220090      8.847046
  H      -2.336401     -1.334423      6.622202
  H      -2.791908     -3.073043      8.928855
  H      -1.206106     -2.518225      8.386580
  H      -2.010747     -3.543516      6.041251
  H      -1.173272     -4.508692      7.250329
  H      -1.832580     -6.532881      7.694918
  H      -3.512697     -7.080954      7.686627
  H      -2.658842     -6.775689      9.979303
  H      -2.189809     -5.119424      9.645012
  H      -4.782959     -6.065196     10.591259
  H      -4.291801     -4.400111     10.290400
  H      -6.244468     -4.860640      8.892651
  H      -5.521651     -6.333126      8.255586
  H      -4.554258     -3.459396      7.819287
  H      -5.328061     -4.471766      6.628815
  N      -4.297085     -2.923213      5.016125
  H      -4.174393     -2.301699      5.830640
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306538307361
  N      -3.306033     -3.742381      2.294186
  C      -3.158631     -4.794013      1.286490
  C      -2.711056     -6.098424      1.920045
  N      -3.637338     -6.449175      3.013400
  C      -4.896895     -7.056308      2.526494
  C      -5.998860     -6.669179      3.493941
  N      -6.012383     -5.205511      3.603947
  Mo     -4.228909     -4.364392      4.007918
  N      -3.433407     -5.515745      5.579107
  C      -2.370173     -6.385581      5.087798
  C      -2.978313     -7.289593      4.034153
  H      -1.952814     -7.027570      5.877976
  H      -1.508862     -5.826722      4.658191
  H      -3.744630     -7.909944      4.518999
  H      -2.237768     -7.958571      3.559635
  H      -6.958245     -7.076299      3.149863
  H      -5.798435     -7.146178      4.473695
  H      -5.122181     -6.635009      1.537507
  H      -4.786501     -8.151899      2.423682
  H      -2.430572     -4.535483      0.508094
  H      -4.118364     -4.954723      0.755665
  H      -1.715558     -5.953918      2.364467
  H      -2.649339     -6.921144      1.180946
  C       1.488446     -1.759039      1.770427
  N       0.433084     -0.944288      2.361877
  C      -0.263126     -1.609488      3.466409
  C      -1.175655     -2.776485      3.070322
  C      -2.419485     -2.530171      2.168973
  C      -1.972928     -2.256945      0.712293
  C      -3.128453     -1.932970     -0.237625
  C      -3.928474     -0.728165      0.264403
  C      -4.363506     -0.942406      1.714558
  C      -3.172415     -1.259534      2.614843
  C     -10.126374     -6.586816      5.730082
  N      -8.712809     -6.866880      5.500033
  C      -7.824768     -5.803903      5.983614
  C      -7.851533     -4.514102      5.164042
  C      -7.349189     -4.545056      3.696641
  C      -8.395533     -5.210694      2.772581
  C      -7.972181     -5.244574      1.293941
  C      -7.182936     -3.984351      0.890630
  C      -7.615674     -2.809742      1.764248
  C      -7.240868     -3.057712      3.234008
  C      -3.120209     -0.519169      8.307107
  N      -2.932093     -1.636791      7.387479
  C      -2.249585     -2.777018      8.012108
  C      -2.127045     -3.959277      7.046034
  C      -3.272741     -5.037110      6.982515
  C      -2.859430     -6.212441      7.911741
  C      -2.941066     -5.875007      9.404994
  C      -4.349421     -5.391243      9.828868
  C      -5.281084     -5.323313      8.618825
  C      -4.656206     -4.510023      7.483738
  H       2.194988     -2.182115      2.517149
  H       2.061065     -1.156071      1.052394
  H       1.047081     -2.601886      1.218701
  H       0.839669     -0.075154      2.710112
  H       0.459642     -2.012099      4.213694
  H      -0.859812     -0.845916      3.988222
  H      -0.578516     -3.586347      2.615878
  H      -1.562913     -3.185076      4.018282
  H      -1.357874     -3.082594      0.321061
  H      -1.290632     -1.394507      0.772043
  H      -2.732639     -1.737521     -1.247606
  H      -3.802481     -2.801030     -0.326210
  H      -4.803976     -0.553512     -0.381845
  H      -3.298524      0.177279      0.200207
  H      -4.898994     -0.057529      2.094691
  H      -5.067788     -1.786561      1.756281
  H      -3.497586     -1.374965      3.657620
  H      -2.459845     -0.419876      2.574599
  H     -10.352419     -6.269541      6.771213
  H     -10.467274     -5.784601      5.059079
  H     -10.720658     -7.482668      5.502544
  H      -8.466943     -7.731676      5.984044
  H      -8.066159     -5.526951      7.034883
  H      -6.799233     -6.199142      5.996270
  H      -7.217421     -3.788665      5.701304
  H      -8.868089     -4.084805      5.169175
  H      -8.668722     -6.207678      3.141442
  H      -9.308661     -4.601328      2.873727
  H      -8.878973     -5.331727      0.673326
  H      -7.373738     -6.144544      1.085182
  H      -7.326617     -3.761898     -0.177963
  H      -6.105552     -4.152183      1.045565
  H      -8.706368     -2.671663      1.666556
  H      -7.157902     -1.869944      1.420774
  H      -6.214907     -2.715021      3.431254
  H      -7.887502     -2.444098      3.880660
  H      -3.831433     -0.812406      9.094337
  H      -3.546597      0.337789      7.767737
  H      -2.184420     -0.190595      8.805515
  H      -2.367637     -1.328821      6.590720
  H      -2.825757     -3.048372      8.911333
  H      -1.240383     -2.485542      8.375404
  H      -2.021538     -3.539792      6.034328
  H      -1.182835     -4.486321      7.257279
  H      -1.827394     -6.521608      7.693435
  H      -3.504855     -7.077980      7.688683
  H      -2.651726     -6.768567      9.979072
  H      -2.184049     -5.111856      9.643985
  H      -4.770991     -6.051542     10.602287
  H      -4.285075     -4.388196     10.282829
  H      -6.244845     -4.870132      8.900023
  H      -5.515518     -6.342102      8.268551
  H      -4.572091     -3.463540      7.810783
  H      -5.338771     -4.492135      6.629124
  N      -4.293575     -2.919195      5.014725
  H      -4.171543     -2.298293      5.829428
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306574235231
  N      -3.305395     -3.738384      2.291301
  C      -3.155232     -4.789625      1.283400
  C      -2.707666     -6.094324      1.916136
  N      -3.636336     -6.446343      3.006578
  C      -4.895274     -7.051785      2.516187
  C      -5.999423     -6.666181      3.482040
  N      -6.014484     -5.202935      3.595610
  Mo     -4.232928     -4.360880      4.002949
  N      -3.439599     -5.513149      5.574583
  C      -2.375255     -6.382373      5.084912
  C      -2.979772     -7.286651      4.028899
  H      -1.959344     -7.024500      5.875777
  H      -1.513131     -5.823150      4.657473
  H      -3.746510     -7.908838      4.510635
  H      -2.236439     -7.953909      3.556306
  H      -6.958090     -7.073064      3.134754
  H      -5.800501     -7.144962      4.461074
  H      -5.118382     -6.628749      1.527452
  H      -4.785720     -8.147365      2.411899
  H      -2.427671     -4.529941      0.504928
  H      -4.114330     -4.951661      0.752155
  H      -1.712929     -5.951039      2.362499
  H      -2.644473     -6.915606      1.175481
  C       1.492384     -1.755732      1.781891
  N       0.434877     -0.943815      2.373842
  C      -0.263143     -1.613437      3.474325
  C      -1.175263     -2.777789      3.071599
  C      -2.417504     -2.527492      2.168879
  C      -1.968809     -2.251544      0.713146
  C      -3.123957     -1.931058     -0.238287
  C      -3.928726     -0.729099      0.263408
  C      -4.363115     -0.943631      1.713652
  C      -3.171623     -1.257807      2.614620
  C     -10.100143     -6.602339      5.754372
  N      -8.684272     -6.868403      5.522100
  C      -7.806683     -5.791063      5.991786
  C      -7.849901     -4.509320      5.160370
  C      -7.352811     -4.545729      3.690950
  C      -8.398857     -5.219723      2.772962
  C      -7.979513     -5.257163      1.293386
  C      -7.200807     -3.992835      0.881962
  C      -7.636299     -2.817992      1.753557
  C      -7.254436     -3.059505      3.222540
  C      -3.088005     -0.521217      8.319517
  N      -2.907052     -1.636047      7.394935
  C      -2.241484     -2.787317      8.017711
  C      -2.128421     -3.967553      7.047749
  C      -3.282531     -5.036794      6.978675
  C      -2.880942     -6.215526      7.908254
  C      -2.961488     -5.876862      9.401385
  C      -4.364681     -5.376289      9.822843
  C      -5.295771     -5.307096      8.612487
  C      -4.665542     -4.502454      7.474109
  H       2.197093     -2.181231      2.528951
  H       2.066611     -1.149127      1.068205
  H       1.053622     -2.596632      1.225140
  H       0.841411     -0.076861      2.727638
  H       0.457951     -2.018977      4.221589
  H      -0.860933     -0.851871      3.997799
  H      -0.578652     -3.586694      2.615252
  H      -1.565367     -3.189450      4.016703
  H      -1.350156     -3.074752      0.322710
  H      -1.289524     -1.386901      0.774265
  H      -2.727065     -1.733421     -1.247427
  H      -3.794703     -2.801361     -0.328385
  H      -4.804818     -0.557450     -0.382754
  H      -3.301687      0.178398      0.199035
  H      -4.901033     -0.060020      2.093216
  H      -5.065356     -1.789528      1.756196
  H      -3.498157     -1.373839      3.656852
  H      -2.460540     -0.416866      2.575401
  H     -10.326242     -6.277839      6.793258
  H     -10.452493     -5.810463      5.077001
  H     -10.684929     -7.507008      5.537412
  H      -8.426607     -7.725749      6.013138
  H      -8.047917     -5.506487      7.041107
  H      -6.776931     -6.174937      6.004852
  H      -7.221216     -3.773100      5.689131
  H      -8.870799     -4.090354      5.166318
  H      -8.665880     -6.216860      3.146129
  H      -9.314782     -4.614588      2.874509
  H      -8.887403     -5.354348      0.675947
  H      -7.374608     -6.153543      1.087630
  H      -7.351392     -3.774687     -0.186567
  H      -6.121808     -4.152683      1.032138
  H      -8.728065     -2.685796      1.659509
  H      -7.184268     -1.877102      1.405440
  H      -6.229963     -2.709939      3.414779
  H      -7.902611     -2.447840      3.869503
  H      -3.806644     -0.811257      9.101144
  H      -3.502235      0.343143      7.782523
  H      -2.151503     -0.205522      8.824745
  H      -2.334325     -1.330344      6.602926
  H      -2.824854     -3.055704      8.913195
  H      -1.230652     -2.509301      8.386801
  H      -2.017003     -3.546879      6.037145
  H      -1.189058     -4.502977      7.259771
  H      -1.851298     -6.533758      7.691972
  H      -3.533575     -7.075329      7.684121
  H      -2.683514     -6.773581      9.976130
  H      -2.196011     -5.122437      9.641502
  H      -4.792619     -6.027238     10.600644
  H      -4.289788     -4.370902     10.270076
  H      -6.256611     -4.846449      8.891549
  H      -5.536448     -6.325975      8.266294
  H      -4.579799     -3.454312      7.794852
  H      -5.346402     -4.488952      6.617947
  N      -4.300718     -2.915539      5.009147
  H      -4.180150     -2.294026      5.823934
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306562178787
  N      -3.313475     -3.735570      2.294006
  C      -3.167043     -4.785705      1.284505
  C      -2.715120     -6.090873      1.913088
  N      -3.639085     -6.444983      3.006561
  C      -4.899499     -7.050358      2.520167
  C      -6.002007     -6.666511      3.488889
  N      -6.017503     -5.203704      3.605294
  Mo     -4.236335     -4.359309      4.008316
  N      -3.436226     -5.512897      5.575519
  C      -2.371768     -6.378900      5.080704
  C      -2.977715     -7.284466      4.026265
  H      -1.950757     -7.020247      5.869467
  H      -1.512899     -5.817296      4.649863
  H      -3.741076     -7.909466      4.509681
  H      -2.233657     -7.949021      3.550982
  H      -6.961020     -7.072770      3.141475
  H      -5.801603     -7.147273      4.466556
  H      -5.125537     -6.626486      1.532447
  H      -4.790342     -8.145845      2.414496
  H      -2.444776     -4.523979      0.501596
  H      -4.129098     -4.948523      0.758798
  H      -1.718406     -5.948377      2.355123
  H      -2.654684     -6.910559      1.170361
  C       1.486114     -1.756798      1.772496
  N       0.430001     -0.948017      2.371482
  C      -0.263439     -1.622424      3.471658
  C      -1.177211     -2.784075      3.067048
  C      -2.421868     -2.527928      2.169610
  C      -1.977147     -2.252872      0.712302
  C      -3.134457     -1.929058     -0.235386
  C      -3.934475     -0.725131      0.269180
  C      -4.363226     -0.937499      1.721279
  C      -3.169239     -1.255156      2.617882
  C     -10.133063     -6.576471      5.733005
  N      -8.714881     -6.848304      5.522721
  C      -7.840905     -5.769055      5.993708
  C      -7.869615     -4.495322      5.149751
  C      -7.356155     -4.544866      3.686049
  C      -8.391964     -5.225857      2.762239
  C      -7.952188     -5.278434      1.289284
  C      -7.169014     -4.017300      0.876018
  C      -7.616271     -2.834413      1.730577
  C      -7.254074     -3.062694      3.206542
  C      -3.107475     -0.535008      8.357371
  N      -2.928155     -1.640195      7.420860
  C      -2.239546     -2.788534      8.023846
  C      -2.127958     -3.960046      7.043084
  C      -3.274417     -5.037851      6.979395
  C      -2.858584     -6.214252      7.905157
  C      -2.924704     -5.874321      9.398834
  C      -4.323630     -5.373639      9.834050
  C      -5.269521     -5.316878      8.634690
  C      -4.657875     -4.514099      7.484799
  H       2.193234     -2.185342      2.515525
  H       2.057947     -1.146307      1.060191
  H       1.046534     -2.595324      1.212799
  H       0.838114     -0.083083      2.728500
  H       0.460203     -2.031044      4.214773
  H      -0.859629     -0.862984      4.000234
  H      -0.583725     -3.591742      2.604772
  H      -1.564964     -3.199435      4.011179
  H      -1.362104     -3.077934      0.319958
  H      -1.294899     -1.390426      0.770882
  H      -2.740036     -1.731791     -1.245575
  H      -3.807490     -2.797595     -0.323781
  H      -4.812886     -0.551471     -0.373236
  H      -3.305323      0.180719      0.201840
  H      -4.896858     -0.051969      2.102418
  H      -5.067982     -1.781074      1.767621
  H      -3.493042     -1.369149      3.661018
  H      -2.455206     -0.416748      2.576042
  H     -10.372490     -6.241619      6.765615
  H     -10.473963     -5.790121      5.043427
  H     -10.717265     -7.481641      5.516582
  H      -8.465920     -7.701642      6.025107
  H      -8.095704     -5.473618      7.036810
  H      -6.812637     -6.155483      6.024331
  H      -7.245780     -3.755741      5.679507
  H      -8.889575     -4.074096      5.139876
  H      -8.665101     -6.219266      3.141226
  H      -9.308260     -4.618535      2.845864
  H      -8.851132     -5.383691      0.660265
  H      -7.343026     -6.176092      1.102233
  H      -7.306168     -3.809158     -0.196296
  H      -6.091830     -4.174690      1.041720
  H      -8.706643     -2.702936      1.620371
  H      -7.158869     -1.897020      1.380077
  H      -6.232962     -2.709689      3.409308
  H      -7.911999     -2.446902      3.839554
  H      -3.809528     -0.840533      9.148088
  H      -3.541185      0.328370      7.834374
  H      -2.166773     -0.211743      8.849803
  H      -2.372224     -1.321503      6.621858
  H      -2.806568     -3.070960      8.925553
  H      -1.226671     -2.502007      8.380522
  H      -2.032109     -3.531610      6.034216
  H      -1.181705     -4.488963      7.240453
  H      -1.829818     -6.528259      7.679117
  H      -3.509848     -7.076840      7.688022
  H      -2.640531     -6.770456      9.971441
  H      -2.157251     -5.119131      9.630599
  H      -4.740156     -6.018723     10.622808
  H      -4.245260     -4.364123     10.271302
  H      -6.229918     -4.860779      8.922541
  H      -5.507496     -6.339243      8.296689
  H      -4.579948     -3.462955      7.797705
  H      -5.347020     -4.513994      6.635271
  N      -4.301157     -2.914325      5.014887
  H      -4.178649     -2.293262      5.830115
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306610974624
  N      -3.311613     -3.734831      2.290866
  C      -3.164196     -4.786259      1.282679
  C      -2.711328     -6.090421      1.912813
  N      -3.635307     -6.444300      3.006634
  C      -4.894559     -7.052324      2.520724
  C      -5.996869     -6.669055      3.489688
  N      -6.015084     -5.206120      3.603265
  Mo     -4.234672     -4.357688      4.005108
  N      -3.434674     -5.509649      5.573445
  C      -2.368648     -6.375026      5.080602
  C      -2.973229     -7.282276      4.027106
  H      -1.947107     -7.014856      5.870170
  H      -1.510345     -5.812792      4.649536
  H      -3.736239     -7.907254      4.511144
  H      -2.228738     -7.946791      3.552456
  H      -6.955572     -7.078063      3.145435
  H      -5.793666     -7.147262      4.468169
  H      -5.121352     -6.630013      1.532544
  H      -4.783097     -8.147683      2.416439
  H      -2.441884     -4.524603      0.499730
  H      -4.126040     -4.950124      0.756900
  H      -1.714985     -5.946155      2.355094
  H      -2.649759     -6.911104      1.171305
  C       1.491825     -1.766790      1.763646
  N       0.438396     -0.956369      2.364845
  C      -0.254495     -1.629844      3.466046
  C      -1.170996     -2.789871      3.062331
  C      -2.415991     -2.529440      2.167264
  C      -1.971678     -2.254853      0.709609
  C      -3.128234     -1.922960     -0.236329
  C      -3.921056     -0.715438      0.270811
  C      -4.349677     -0.927614      1.722985
  C      -3.156705     -1.253294      2.617771
  C     -10.126431     -6.596845      5.731889
  N      -8.710679     -6.871341      5.508886
  C      -7.829658     -5.801649      5.988954
  C      -7.860409     -4.517145      5.161845
  C      -7.355297     -4.551438      3.695172
  C      -8.396101     -5.226661      2.772318
  C      -7.967292     -5.265409      1.295792
  C      -7.189201     -3.999563      0.888072
  C      -7.631673     -2.824805      1.756393
  C      -7.259003     -3.065096      3.227974
  C      -3.114135     -0.528978      8.342320
  N      -2.928991     -1.637219      7.410582
  C      -2.244943     -2.783936      8.021763
  C      -2.128342     -3.958350      7.045141
  C      -3.277013     -5.033057      6.977441
  C      -2.870322     -6.208992      7.908257
  C      -2.945027     -5.867227      9.401171
  C      -4.344322     -5.359237      9.826723
  C      -5.282847     -5.300831      8.621780
  C      -4.660862     -4.502548      7.474307
  H       2.199020     -2.197638      2.505307
  H       2.064043     -1.157019      1.051040
  H       1.049570     -2.603845      1.203825
  H       0.848048     -0.091653      2.720581
  H       0.469789     -2.040165      4.207621
  H      -0.848410     -0.869517      3.996007
  H      -0.579360     -3.597284      2.597066
  H      -1.556813     -3.206568      4.006761
  H      -1.361941     -3.082891      0.315046
  H      -1.284192     -1.396610      0.768529
  H      -2.734193     -1.726514     -1.246806
  H      -3.806013     -2.787783     -0.325086
  H      -4.799060     -0.536286     -0.370726
  H      -3.287217      0.187166      0.204070
  H      -4.877307     -0.039287      2.106036
  H      -5.059236     -1.766833      1.768624
  H      -3.479586     -1.366318      3.661306
  H      -2.438028     -0.418806      2.575559
  H     -10.357868     -6.274601      6.770331
  H     -10.468634     -5.800187      5.054920
  H     -10.715579     -7.496824      5.507400
  H      -8.461995     -7.732240      5.998309
  H      -8.076169     -5.519396      7.037724
  H      -6.802376     -6.191817      6.007198
  H      -7.232069     -3.785192      5.696944
  H      -8.879572     -4.093985      5.162619
  H      -8.664722     -6.223877      3.144492
  H      -9.313007     -4.622003      2.867857
  H      -8.870712     -5.366417      0.672484
  H      -7.358277     -6.160346      1.096087
  H      -7.334516     -3.782305     -0.181360
  H      -6.110602     -4.156916      1.044333
  H      -8.722927     -2.693527      1.655042
  H      -7.177928     -1.883882      1.410780
  H      -6.237126     -2.712119      3.427522
  H      -7.913463     -2.455745      3.870698
  H      -3.822011     -0.831350      9.129061
  H      -3.543399      0.333100      7.813536
  H      -2.176691     -0.204858      8.840418
  H      -2.367498     -1.321282      6.614614
  H      -2.818132     -3.062840      8.920590
  H      -1.234126     -2.497144      8.384060
  H      -2.025272     -3.532518      6.035918
  H      -1.184672     -4.489028      7.249955
  H      -1.841089     -6.526443      7.689338
  H      -3.522678     -7.070061      7.688407
  H      -2.669537     -6.764520      9.976227
  H      -2.175226     -5.116014      9.637759
  H      -4.768334     -6.000232     10.614830
  H      -4.264193     -4.348946     10.261758
  H      -6.243001     -4.840171      8.903156
  H      -5.523351     -6.322654      8.284225
  H      -4.579494     -3.451265      7.786393
  H      -5.344929     -4.499772      6.620572
  N      -4.300797     -2.913562      5.012766
  H      -4.182842     -2.295042      5.830457
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306624575192
  N      -3.308676     -3.736396      2.288125
  C      -3.161905     -4.789447      1.281387
  C      -2.709069     -6.092766      1.913434
  N      -3.632687     -6.444872      3.008344
  C      -4.892138     -7.053851      2.524132
  C      -5.994323     -6.668488      3.492408
  N      -6.012270     -5.205355      3.602443
  Mo     -4.232268     -4.355859      4.002884
  N      -3.433520     -5.506653      5.572856
  C      -2.366534     -6.372079      5.082594
  C      -2.970296     -7.281035      4.030148
  H      -1.945426     -7.010564      5.873628
  H      -1.508106     -5.810135      4.651480
  H      -3.733247     -7.905519      4.514907
  H      -2.225498     -7.946050      3.556677
  H      -6.953101     -7.078435      3.149620
  H      -5.790657     -7.144211      4.472046
  H      -5.118988     -6.633610      1.535103
  H      -4.780775     -8.149445      2.422114
  H      -2.440584     -4.529035      0.497327
  H      -4.124280     -4.954010      0.756817
  H      -1.712502     -5.948250      2.355101
  H      -2.648043     -6.914586      1.173142
  C       1.493994     -1.766025      1.749746
  N       0.442265     -0.957802      2.356830
  C      -0.246755     -1.634954      3.458313
  C      -1.164684     -2.793863      3.054039
  C      -2.413786     -2.530795      2.164842
  C      -1.976818     -2.249508      0.706166
  C      -3.139422     -1.918857     -0.232778
  C      -3.934441     -0.715996      0.282212
  C      -4.354383     -0.933344      1.736261
  C      -3.155248     -1.257959      2.623308
  C     -10.115749     -6.595727      5.739499
  N      -8.699688     -6.867950      5.515743
  C      -7.820218     -5.795016      5.991542
  C      -7.854603     -4.512587      5.161168
  C      -7.351491     -4.549212      3.693872
  C      -8.394408     -5.222531      2.771605
  C      -7.966081     -5.263410      1.294917
  C      -7.183557     -4.000638      0.886056
  C      -7.621265     -2.823127      1.753252
  C      -7.251255     -3.063519      3.225573
  C      -3.120612     -0.525437      8.339395
  N      -2.929164     -1.634009      7.409335
  C      -2.254215     -2.782627      8.027040
  C      -2.132734     -3.957553      7.051622
  C      -3.281217     -5.032143      6.977896
  C      -2.877193     -6.210586      7.906687
  C      -2.956785     -5.874323      9.400658
  C      -4.356656     -5.365434      9.823126
  C      -5.292030     -5.305246      8.615874
  C      -4.667521     -4.504413      7.471434
  H       2.203425     -2.199155      2.487918
  H       2.063972     -1.153808      1.037449
  H       1.050219     -2.601337      1.188535
  H       0.852684     -0.093888      2.713648
  H       0.480413     -2.047569      4.195751
  H      -0.838823     -0.876608      3.993062
  H      -0.574652     -3.599112      2.582951
  H      -1.546240     -3.214411      3.998814
  H      -1.365837     -3.073762      0.305733
  H      -1.292308     -1.388896      0.764922
  H      -2.751439     -1.717707     -1.244663
  H      -3.814160     -2.786218     -0.320651
  H      -4.816641     -0.538706     -0.354066
  H      -3.304669      0.189363      0.214280
  H      -4.881927     -0.047298      2.124670
  H      -5.061599     -1.774686      1.783847
  H      -3.472060     -1.374955      3.668466
  H      -2.439186     -0.421437      2.579391
  H     -10.346651     -6.270717      6.777192
  H     -10.460399     -5.801906      5.060466
  H     -10.703290     -7.497597      5.518472
  H      -8.448664     -7.726872      6.007446
  H      -8.065638     -5.510435      7.039975
  H      -6.792045     -6.183090      6.009456
  H      -7.226559     -3.778484      5.693678
  H      -8.874350     -4.090916      5.162459
  H      -8.665921     -6.218606      3.144539
  H      -9.309565     -4.615197      2.866794
  H      -8.869933     -5.361751      0.671779
  H      -7.360204     -6.160526      1.095714
  H      -7.328232     -3.783893     -0.183577
  H      -6.105514     -4.161761      1.042169
  H      -8.711753     -2.686637      1.650808
  H      -7.162673     -1.884684      1.407134
  H      -6.228669     -2.712969      3.426447
  H      -7.904944     -2.452196      3.867173
  H      -3.837238     -0.826052      9.118873
  H      -3.542108      0.337937      7.806502
  H      -2.187372     -0.204028      8.847014
  H      -2.358814     -1.319442      6.619211
  H      -2.835854     -3.059321      8.921014
  H      -1.245661     -2.498624      8.397653
  H      -2.023915     -3.531856      6.042931
  H      -1.190532     -4.488820      7.261636
  H      -1.847196     -6.527315      7.690012
  H      -3.528651     -7.071081      7.681995
  H      -2.685379     -6.774560      9.973064
  H      -2.186259     -5.125839      9.643182
  H      -4.783144     -6.006578     10.609779
  H      -4.276860     -4.355507     10.259056
  H      -6.253233     -4.845681      8.895523
  H      -5.531120     -6.326579      8.275786
  H      -4.588707     -3.453487      7.785115
  H      -5.349081     -4.501718      6.615647
  N      -4.297731     -2.910554      5.008712
  H      -4.182522     -2.292519      5.826950
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306638958663
  N      -3.310183     -3.735225      2.289086
  C      -3.163781     -4.788077      1.282066
  C      -2.710619     -6.091725      1.913088
  N      -3.633872     -6.444264      3.008100
  C      -4.893638     -7.052598      2.524110
  C      -5.995662     -6.667683      3.492722
  N      -6.013831     -5.204655      3.603571
  Mo     -4.234135     -4.354817      4.004030
  N      -3.434589     -5.506621      5.572884
  C      -2.367443     -6.371269      5.081815
  C      -2.971196     -7.280471      4.029573
  H      -1.945190     -7.009500      5.872449
  H      -1.509735     -5.808711      4.650129
  H      -3.733832     -7.905380      4.514256
  H      -2.226147     -7.945057      3.555862
  H      -6.954493     -7.077637      3.149844
  H      -5.791782     -7.143712      4.472143
  H      -5.120592     -6.631731      1.535363
  H      -4.782717     -8.148195      2.421408
  H      -2.443465     -4.526886      0.497252
  H      -4.126572     -4.952655      0.758292
  H      -1.713752     -5.948199      2.354354
  H      -2.650285     -6.912937      1.172037
  C       1.493953     -1.763150      1.749842
  N       0.441943     -0.958505      2.361245
  C      -0.244800     -1.640754      3.460993
  C      -1.162482     -2.798540      3.053242
  C      -2.412376     -2.531924      2.166218
  C      -1.976523     -2.251555      0.706922
  C      -3.139823     -1.919496     -0.230631
  C      -3.932286     -0.715129      0.284855
  C      -4.349842     -0.930193      1.739911
  C      -3.149910     -1.256907      2.625087
  C     -10.120450     -6.597368      5.734538
  N      -8.703822     -6.868948      5.513788
  C      -7.825792     -5.795466      5.990750
  C      -7.859247     -4.513292      5.160021
  C      -7.353717     -4.549493      3.693538
  C      -8.394352     -5.224559      2.769941
  C      -7.963398     -5.265553      1.294030
  C      -7.182296     -4.001784      0.885740
  C      -7.622604     -2.824359      1.751711
  C      -7.255744     -3.063804      3.225066
  C      -3.123701     -0.525733      8.337785
  N      -2.931327     -1.633888      7.407386
  C      -2.254292     -2.781672      8.024447
  C      -2.133312     -3.956497      7.048853
  C      -3.281039     -5.032017      6.977473
  C      -2.874714     -6.209831      7.905966
  C      -2.949884     -5.872787      9.400077
  C      -4.347236     -5.359949      9.825933
  C      -5.287019     -5.303427      8.622043
  C      -4.667010     -4.505388      7.473117
  H       2.204502     -2.198403      2.485686
  H       2.062563     -1.147377      1.039524
  H       1.050632     -2.596716      1.185682
  H       0.851863     -0.095631      2.721150
  H       0.483953     -2.055646      4.195557
  H      -0.836824     -0.885234      3.999758
  H      -0.572746     -3.601525      2.577995
  H      -1.542471     -3.223188      3.996688
  H      -1.367319     -3.076918      0.306032
  H      -1.290532     -1.392062      0.764554
  H      -2.752935     -1.719329     -1.243119
  H      -3.815818     -2.786042     -0.317085
  H      -4.815472     -0.537230     -0.349906
  H      -3.301390      0.189283      0.214747
  H      -4.874289     -0.042391      2.128506
  H      -5.058960     -1.769686      1.789762
  H      -3.465445     -1.372265      3.670756
  H      -2.431957     -0.422125      2.579395
  H     -10.353607     -6.272072      6.771644
  H     -10.464120     -5.803949      5.054542
  H     -10.707151     -7.499563      5.512634
  H      -8.453214     -7.727513      6.006315
  H      -8.073177     -5.510593      7.038659
  H      -6.797535     -6.183170      6.010749
  H      -7.232891     -3.778524      5.693553
  H      -8.879401     -4.092557      5.159331
  H      -8.665089     -6.220946      3.142709
  H      -9.310456     -4.618366      2.863323
  H      -8.865982     -5.365849      0.669378
  H      -7.355602     -6.161761      1.096592
  H      -7.325888     -3.785773     -0.184188
  H      -6.104260     -4.160996      1.043395
  H      -8.712905     -2.688292      1.646792
  H      -7.163524     -1.885958      1.406174
  H      -6.234725     -2.710613      3.429114
  H      -7.912860     -2.454283      3.864885
  H      -3.839346     -0.827689      9.117648
  H      -3.546877      0.337112      7.805375
  H      -2.190616     -0.203018      8.844843
  H      -2.362076     -1.318410      6.616787
  H      -2.834464     -3.058767      8.919220
  H      -1.245503     -2.496687      8.393605
  H      -2.027143     -3.530780      6.039834
  H      -1.190230     -4.486961      7.256948
  H      -1.845378     -6.526979      7.686834
  H      -3.526947     -7.070345      7.683607
  H      -2.679655     -6.773686      9.972014
  H      -2.176592     -5.126459      9.640535
  H      -4.771637     -5.996996     10.617025
  H      -4.264206     -4.348263     10.257152
  H      -6.247450     -4.843548      8.903795
  H      -5.526855     -6.325802      8.285557
  H      -4.589560     -3.453218      7.782862
  H      -5.350840     -4.507288      6.619157
  N      -4.298973     -2.910296      5.010773
  H      -4.185832     -2.293976      5.830617
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306653859188
  N      -3.310752     -3.737135      2.285721
  C      -3.165331     -4.791568      1.280195
  C      -2.711286     -6.094560      1.911553
  N      -3.633186     -6.445679      3.007986
  C      -4.894064     -7.053349      2.526567
  C      -5.995109     -6.667343      3.495847
  N      -6.013875     -5.204149      3.605495
  Mo     -4.234520     -4.353359      4.002987
  N      -3.433349     -5.504394      5.571617
  C      -2.365751     -6.368372      5.080620
  C      -2.969522     -7.279845      4.030264
  H      -1.941413     -7.004885      5.871397
  H      -1.509327     -5.805342      4.647023
  H      -3.731432     -7.904762      4.516038
  H      -2.224019     -7.944487      3.557259
  H      -6.954095     -7.078328      3.154479
  H      -5.789986     -7.141858      4.475692
  H      -5.121847     -6.633062      1.537754
  H      -4.784427     -8.149184      2.424428
  H      -2.447506     -4.530294      0.493057
  H      -4.129182     -4.957385      0.758760
  H      -1.713499     -5.952465      2.351136
  H      -2.652987     -6.915999      1.170526
  C       1.490557     -1.749952      1.736021
  N       0.436921     -0.956572      2.359382
  C      -0.240286     -1.652681      3.456350
  C      -1.154896     -2.810136      3.041646
  C      -2.408383     -2.537715      2.161695
  C      -1.977280     -2.257382      0.700628
  C      -3.143421     -1.921750     -0.232068
  C      -3.930550     -0.715369      0.287000
  C      -4.341101     -0.927695      1.744413
  C      -3.138128     -1.259181      2.623679
  C     -10.128139     -6.598333      5.726983
  N      -8.711438     -6.871478      5.509062
  C      -7.832857     -5.799949      5.988851
  C      -7.862969     -4.516586      5.159984
  C      -7.354576     -4.550374      3.694439
  C      -8.392857     -5.225503      2.768053
  C      -7.957940     -5.265400      1.293278
  C      -7.176328     -4.001232      0.887698
  C      -7.618320     -2.823774      1.752779
  C      -7.258920     -3.064220      3.227993
  C      -3.132522     -0.534187      8.365463
  N      -2.940774     -1.635475      7.426727
  C      -2.254525     -2.784063      8.032204
  C      -2.135345     -3.952319      7.048396
  C      -3.281668     -5.029259      6.976010
  C      -2.875507     -6.205527      7.906313
  C      -2.947807     -5.865873      9.400195
  C      -4.340950     -5.342484      9.826655
  C      -5.284957     -5.294305      8.626017
  C      -4.668794     -4.503823      7.469645
  H       2.206702     -2.187559      2.465006
  H       2.052443     -1.124692      1.028661
  H       1.049296     -2.581061      1.166664
  H       0.843795     -0.094860      2.725491
  H       0.494815     -2.071056      4.182504
  H      -0.833255     -0.905689      4.005861
  H      -0.564361     -3.605977      2.555559
  H      -1.528772     -3.245791      3.982273
  H      -1.371632     -3.084045      0.296989
  H      -1.288862     -1.399645      0.756076
  H      -2.760234     -1.722005     -1.246030
  H      -3.821612     -2.786791     -0.315879
  H      -4.816728     -0.535981     -0.343210
  H      -3.298002      0.187540      0.212580
  H      -4.858862     -0.036878      2.135081
  H      -5.053730     -1.763689      1.798944
  H      -3.449496     -1.372442      3.670780
  H      -2.416769     -0.427584      2.574202
  H     -10.363194     -6.274193      6.764037
  H     -10.469231     -5.803417      5.047435
  H     -10.715684     -7.499304      5.502394
  H      -8.462720     -7.730880      6.001069
  H      -8.081485     -5.515909      7.036746
  H      -6.805354     -6.189506      6.010311
  H      -7.237742     -3.782744      5.696105
  H      -8.883099     -4.095702      5.157444
  H      -8.664000     -6.222424      3.139197
  H      -9.309409     -4.619651      2.859408
  H      -8.858729     -5.365953      0.666107
  H      -7.349037     -6.161185      1.097372
  H      -7.317473     -3.784865     -0.182479
  H      -6.098654     -4.159782      1.047884
  H      -8.707758     -2.684887      1.642930
  H      -7.155150     -1.886505      1.409649
  H      -6.240684     -2.707551      3.439704
  H      -7.922521     -2.458614      3.864853
  H      -3.841824     -0.844877      9.147685
  H      -3.563243      0.329981      7.841324
  H      -2.197920     -0.210137      8.868825
  H      -2.378373     -1.312374      6.634239
  H      -2.827983     -3.068950      8.928821
  H      -1.244643     -2.497334      8.396881
  H      -2.035493     -3.520400      6.041341
  H      -1.190353     -4.482372      7.248669
  H      -1.846805     -6.524347      7.687007
  H      -3.528944     -7.065758      7.686447
  H      -2.684063     -6.768318      9.972754
  H      -2.168719     -5.125096      9.639502
  H      -4.764814     -5.968885     10.626462
  H      -4.251696     -4.326518     10.246378
  H      -6.244568     -4.832631      8.907611
  H      -5.525782     -6.318988      8.297120
  H      -4.595057     -3.448791      7.770345
  H      -5.353582     -4.515986      6.616461
  N      -4.296588     -2.908075      5.008048
  H      -4.187962     -2.293753      5.830258
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306661989945
  N      -3.309989     -3.737945      2.286441
  C      -3.164973     -4.792228      1.280672
  C      -2.711423     -6.095596      1.911427
  N      -3.633181     -6.446736      3.008048
  C      -4.894537     -7.053301      2.526796
  C      -5.994964     -6.667462      3.496660
  N      -6.013414     -5.204110      3.606851
  Mo     -4.233812     -4.354174      4.004044
  N      -3.432787     -5.507002      5.571467
  C      -2.365323     -6.370870      5.080112
  C      -2.969745     -7.281684      4.029751
  H      -1.940573     -7.007652      5.870436
  H      -1.509086     -5.807625      4.646474
  H      -3.732095     -7.906036      4.515579
  H      -2.224958     -7.946866      3.556358
  H      -6.954134     -7.078412      3.155840
  H      -5.789458     -7.142097      4.476317
  H      -5.122388     -6.632064      1.538393
  H      -4.785613     -8.149120      2.423597
  H      -2.447364     -4.530515      0.493515
  H      -4.128952     -4.957540      0.759248
  H      -1.713364     -5.954751      2.350794
  H      -2.654171     -6.916714      1.169949
  C       1.487758     -1.735596      1.732254
  N       0.432691     -0.951592      2.364931
  C      -0.237278     -1.659217      3.459098
  C      -1.149063     -2.816702      3.037926
  C      -2.405802     -2.539917      2.164050
  C      -1.978923     -2.254950      0.702361
  C      -3.147748     -1.914837     -0.225332
  C      -3.931677     -0.709161      0.300205
  C      -4.337139     -0.924804      1.758603
  C      -3.131578     -1.261293      2.632306
  C     -10.128962     -6.592751      5.729771
  N      -8.711985     -6.866760      5.515008
  C      -7.833927     -5.793718      5.992377
  C      -7.863267     -4.512858      5.159674
  C      -7.354333     -4.550444      3.694362
  C      -8.392627     -5.227893      2.769489
  C      -7.956900     -5.272696      1.295128
  C      -7.172844     -4.011244      0.886518
  C      -7.614036     -2.829943      1.746844
  C      -7.258951     -3.065758      3.223996
  C      -3.135990     -0.532519      8.345518
  N      -2.939946     -1.637980      7.412621
  C      -2.256726     -2.784070      8.026342
  C      -2.134639     -3.956034      7.047428
  C      -3.281524     -5.032055      6.975669
  C      -2.877535     -6.208540      7.906791
  C      -2.951107     -5.869837      9.400933
  C      -4.342743     -5.341287      9.825762
  C      -5.286255     -5.293017      8.624890
  C      -4.668432     -4.504765      7.467786
  H       2.208535     -2.174716      2.455742
  H       2.044014     -1.102934      1.027054
  H       1.048096     -2.564937      1.159131
  H       0.836415     -0.090421      2.735717
  H       0.502849     -2.080721      4.178258
  H      -0.830975     -0.919555      4.017594
  H      -0.556755     -3.605493      2.542490
  H      -1.517009     -3.262816      3.975996
  H      -1.375271     -3.080685      0.293875
  H      -1.289721     -1.397869      0.758820
  H      -2.767996     -1.712344     -1.240024
  H      -3.827034     -2.778997     -0.309329
  H      -4.820053     -0.527322     -0.326251
  H      -3.298650      0.193376      0.225635
  H      -4.850774     -0.033576      2.153757
  H      -5.051538     -1.759149      1.813494
  H      -3.439223     -1.376878      3.680300
  H      -2.408698     -0.431078      2.582301
  H     -10.365656     -6.265174      6.765374
  H     -10.468868     -5.799984      5.047127
  H     -10.716335     -7.494306      5.507114
  H      -8.463988     -7.724388      6.010459
  H      -8.083364     -5.506391      7.039201
  H      -6.806505     -6.183313      6.016333
  H      -7.238547     -3.777366      5.694076
  H      -8.883472     -4.092163      5.155246
  H      -8.664648     -6.223462      3.143515
  H      -9.308679     -4.620908      2.858417
  H      -8.857542     -5.373066      0.667700
  H      -7.349701     -6.170252      1.101928
  H      -7.312159     -3.798471     -0.184619
  H      -6.095593     -4.170615      1.048720
  H      -8.702813     -2.688365      1.634008
  H      -7.147506     -1.895230      1.401377
  H      -6.242053     -2.707101      3.439036
  H      -7.925861     -2.459774      3.857037
  H      -3.849495     -0.839465      9.125405
  H      -3.563565      0.329549      7.815389
  H      -2.203891     -0.206634      8.852339
  H      -2.373703     -1.318544      6.621445
  H      -2.833963     -3.064497      8.921857
  H      -1.248070     -2.496375      8.393643
  H      -2.032532     -3.527228      6.039219
  H      -1.190553     -4.486245      7.251420
  H      -1.848962     -6.528588      7.688660
  H      -3.531609     -7.068115      7.686223
  H      -2.692476     -6.774235      9.972773
  H      -2.169088     -5.132976      9.642556
  H      -4.768577     -5.964313     10.627161
  H      -4.250827     -4.324531     10.242931
  H      -6.245307     -4.829565      8.905495
  H      -5.528703     -6.317640      8.296961
  H      -4.593732     -3.449279      7.766765
  H      -5.352539     -4.517686      6.614007
  N      -4.293720     -2.910219      5.010806
  H      -4.189648     -2.299518      5.836047
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306670641736
  N      -3.308920     -3.739804      2.285178
  C      -3.162991     -4.795399      1.281023
  C      -2.710605     -6.098008      1.914198
  N      -3.633528     -6.447282      3.010494
  C      -4.894695     -7.053973      2.528919
  C      -5.995592     -6.666387      3.497485
  N      -6.013809     -5.202639      3.605409
  Mo     -4.234008     -4.353671      4.003067
  N      -3.434804     -5.505122      5.572826
  C      -2.367439     -6.370173      5.083597
  C      -2.971520     -7.281556      4.033653
  H      -1.944175     -7.006443      5.875287
  H      -1.510209     -5.807988      4.650488
  H      -3.734859     -7.904530      4.519727
  H      -2.227048     -7.948099      3.561693
  H      -6.954573     -7.077674      3.156656
  H      -5.790990     -7.139506      4.478067
  H      -5.121743     -6.633906      1.539851
  H      -4.786138     -8.149957      2.427110
  H      -2.443826     -4.534975      0.494829
  H      -4.126126     -4.961079      0.758174
  H      -1.712917     -5.956764      2.354322
  H      -2.652943     -6.920293      1.174051
  C       1.488058     -1.728365      1.732756
  N       0.430435     -0.947577      2.365156
  C      -0.238276     -1.658088      3.458314
  C      -1.147270     -2.817205      3.035030
  C      -2.404926     -2.541835      2.161792
  C      -1.978977     -2.258220      0.699621
  C      -3.148515     -1.919834     -0.227679
  C      -3.932087     -0.713379      0.296675
  C      -4.336682     -0.927112      1.755649
  C      -3.130688     -1.262796      2.629062
  C     -10.126348     -6.595915      5.728565
  N      -8.709481     -6.868587      5.511379
  C      -7.831450     -5.795862      5.989691
  C      -7.862327     -4.513525      5.159257
  C      -7.354676     -4.549116      3.693554
  C      -8.394119     -5.225041      2.768768
  C      -7.960866     -5.267673      1.293526
  C      -7.175109     -4.007019      0.886012
  C      -7.614015     -2.826108      1.748066
  C      -7.258884     -3.063883      3.224984
  C      -3.129817     -0.528990      8.347681
  N      -2.936318     -1.634721      7.414624
  C      -2.256469     -2.782808      8.028312
  C      -2.136191     -3.954556      7.048921
  C      -3.283562     -5.030117      6.977071
  C      -2.878413     -6.207803      7.906069
  C      -2.952350     -5.872336      9.400888
  C      -4.344975     -5.347399      9.826808
  C      -5.288024     -5.296263      8.625647
  C      -4.670390     -4.504098      7.471104
  H       2.210114     -2.165132      2.456374
  H       2.042382     -1.094196      1.027395
  H       1.050790     -2.559176      1.159977
  H       0.831377     -0.085411      2.736642
  H       0.502799     -2.079071      4.176784
  H      -0.833646     -0.920760      4.018027
  H      -0.552283     -3.603163      2.538168
  H      -1.513038     -3.267045      3.972186
  H      -1.375130     -3.084100      0.291740
  H      -1.290567     -1.400416      0.755077
  H      -2.769586     -1.718879     -1.242995
  H      -3.827837     -2.784195     -0.309818
  H      -4.820833     -0.532357     -0.329498
  H      -3.299097      0.189037      0.220503
  H      -4.849832     -0.035235      2.149973
  H      -5.051336     -1.761120      1.811985
  H      -3.437680     -1.377215      3.677371
  H      -2.407705     -0.432800      2.577596
  H     -10.361976     -6.270679      6.765143
  H     -10.467659     -5.801957      5.048007
  H     -10.713404     -7.497402      5.504760
  H      -8.460343     -7.726981      6.004938
  H      -8.079848     -5.510533      7.037285
  H      -6.803788     -6.185007      6.011803
  H      -7.237245     -3.778697      5.694153
  H      -8.882657     -4.093155      5.156471
  H      -8.665948     -6.221021      3.141742
  H      -9.309797     -4.617824      2.859932
  H      -8.862846     -5.364748      0.667483
  H      -7.355982     -6.166093      1.097093
  H      -7.314833     -3.792642     -0.184761
  H      -6.098038     -4.168390      1.047165
  H      -8.702618     -2.682721      1.635963
  H      -7.146306     -1.891725      1.403268
  H      -6.242056     -2.705493      3.440919
  H      -7.926247     -2.458901      3.858534
  H      -3.844639     -0.834024      9.127123
  H      -3.554626      0.334417      7.817493
  H      -2.197091     -0.205854      8.855105
  H      -2.368723     -1.316673      6.623857
  H      -2.834728     -3.062177      8.923500
  H      -1.247338     -2.497481      8.396169
  H      -2.034130     -3.525230      6.040914
  H      -1.192496     -4.485754      7.252118
  H      -1.849544     -6.526472      7.686935
  H      -3.531693     -7.067588      7.683915
  H      -2.692135     -6.777561      9.970701
  H      -2.171700     -5.134617      9.644100
  H      -4.770190     -5.973903     10.625826
  H      -4.254915     -4.331962     10.247595
  H      -6.247520     -4.834365      8.907282
  H      -5.529614     -6.320082      8.294574
  H      -4.595275     -3.449693      7.773632
  H      -5.354678     -4.514025      6.617479
  N      -4.293728     -2.908313      5.007752
  H      -4.192195     -2.297271      5.832930
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306677047448
  N      -3.307838     -3.741668      2.284627
  C      -3.162042     -4.797192      1.280500
  C      -2.710247     -6.099869      1.914076
  N      -3.633499     -6.448554      3.010238
  C      -4.894828     -7.054810      2.528345
  C      -5.995718     -6.666582      3.496718
  N      -6.013292     -5.202673      3.604603
  Mo     -4.232868     -4.355273      4.002581
  N      -3.434905     -5.506591      5.572966
  C      -2.367940     -6.372458      5.084028
  C      -2.972125     -7.283224      4.033528
  H      -1.945810     -7.009255      5.875805
  H      -1.509926     -5.810887      4.651586
  H      -3.735865     -7.905830      4.519472
  H      -2.227932     -7.950174      3.561733
  H      -6.954833     -7.077227      3.155479
  H      -5.791722     -7.139878      4.477318
  H      -5.121686     -6.634760      1.539228
  H      -4.786736     -8.150836      2.426629
  H      -2.441882     -4.537435      0.495010
  H      -4.124804     -4.962544      0.756887
  H      -1.712601     -5.958452      2.354279
  H      -2.652584     -6.922456      1.174272
  C       1.487562     -1.721570      1.734575
  N       0.427682     -0.943601      2.366753
  C      -0.240161     -1.656569      3.458854
  C      -1.146679     -2.816789      3.033230
  C      -2.405146     -2.542786      2.160607
  C      -1.980064     -2.258652      0.698367
  C      -3.150265     -1.921803     -0.228550
  C      -3.934767     -0.715975      0.295964
  C      -4.338849     -0.930370      1.755030
  C      -3.132271     -1.264646      2.628187
  C     -10.123571     -6.595683      5.731176
  N      -8.706890     -6.867833      5.511975
  C      -7.828588     -5.794933      5.989582
  C      -7.860399     -4.512566      5.159106
  C      -7.353673     -4.548508      3.693048
  C      -8.393979     -5.223515      2.768770
  C      -7.962067     -5.266040      1.293086
  C      -7.174593     -4.006426      0.885533
  C      -7.611952     -2.825136      1.747806
  C      -7.256434     -3.063242      3.224597
  C      -3.124298     -0.530067      8.350790
  N      -2.935115     -1.636313      7.417519
  C      -2.254398     -2.784825      8.029327
  C      -2.135611     -3.956247      7.049421
  C      -3.283821     -5.030872      6.977315
  C      -2.880750     -6.207984      7.907911
  C      -2.956839     -5.870734      9.402157
  C      -4.350473     -5.346320      9.825527
  C      -5.291160     -5.294515      8.622449
  C      -4.670497     -4.502681      7.469389
  H       2.211016     -2.156009      2.458181
  H       2.039943     -1.086147      1.028818
  H       1.052458     -2.553845      1.162302
  H       0.826407     -0.080755      2.739045
  H       0.501293     -2.077361      4.177043
  H      -0.836962     -0.921065      4.019394
  H      -0.549269     -3.600198      2.535147
  H      -1.511032     -3.270368      3.969118
  H      -1.375304     -3.083769      0.290383
  H      -1.293099     -1.399665      0.753863
  H      -2.771818     -1.720673     -1.244029
  H      -3.828946     -2.786703     -0.310416
  H      -4.823733     -0.535473     -0.330020
  H      -3.302429      0.186912      0.219964
  H      -4.853327     -0.039318      2.149496
  H      -5.052551     -1.765285      1.811393
  H      -3.438815     -1.379352      3.676573
  H      -2.410062     -0.434004      2.576379
  H     -10.358028     -6.271155      6.768230
  H     -10.466002     -5.801479      5.051464
  H     -10.710559     -7.497288      5.507617
  H      -8.456956     -7.726353      6.004919
  H      -8.076282     -5.509717      7.037351
  H      -6.800816     -6.183818      6.010700
  H      -7.234679     -3.777845      5.693442
  H      -8.880637     -4.092001      5.157264
  H      -8.666121     -6.219379      3.141790
  H      -9.309167     -4.615699      2.860896
  H      -8.864841     -5.361177      0.667876
  H      -7.358948     -6.165387      1.095332
  H      -7.314287     -3.791519     -0.185145
  H      -6.097741     -4.169604      1.046312
  H      -8.700515     -2.681007      1.636252
  H      -7.143782     -1.891076      1.402702
  H      -6.239141     -2.705847      3.439898
  H      -7.923198     -2.457598      3.858161
  H      -3.836651     -0.833941      9.132939
  H      -3.550108      0.333543      7.821723
  H      -2.189434     -0.207646      8.854762
  H      -2.369920     -1.319214      6.624640
  H      -2.831170     -3.064599      8.925432
  H      -1.244621     -2.499748      8.395700
  H      -2.033182     -3.526705      6.041545
  H      -1.192319     -4.488246      7.252385
  H      -1.851723     -6.527291      7.690597
  H      -3.534208     -7.067590      7.685556
  H      -2.696527     -6.775021      9.973402
  H      -2.177327     -5.131834      9.645444
  H      -4.777137     -5.973271     10.623407
  H      -4.261314     -4.331014     10.246899
  H      -6.250745     -4.831726      8.902317
  H      -5.532924     -6.318116      8.290887
  H      -4.593745     -3.448656      7.772856
  H      -5.353548     -4.510723      6.614720
  N      -4.291586     -2.909188      5.006411
  H      -4.189960     -2.297447      5.831057
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306681424664
  N      -3.307758     -3.743320      2.284357
  C      -3.161736     -4.798919      1.280419
  C      -2.710380     -6.101534      1.914541
  N      -3.634100     -6.449742      3.010357
  C      -4.895326     -7.055846      2.527932
  C      -5.996342     -6.667382      3.496056
  N      -6.013775     -5.203433      3.604062
  Mo     -4.233107     -4.356538      4.002248
  N      -3.436401     -5.507730      5.573388
  C      -2.369660     -6.374252      5.084953
  C      -2.973498     -7.284672      4.033901
  H      -1.948661     -7.011352      5.877071
  H      -1.510906     -5.813195      4.653244
  H      -3.737553     -7.907141      4.519551
  H      -2.229250     -7.951786      3.562469
  H      -6.955442     -7.077567      3.154254
  H      -5.792822     -7.140903      4.476618
  H      -5.121968     -6.635892      1.538731
  H      -4.787443     -8.151887      2.426365
  H      -2.440550     -4.539884      0.495650
  H      -4.124021     -4.964168      0.755951
  H      -1.712879     -5.959701      2.354960
  H      -2.652388     -6.924446      1.175139
  C       1.485619     -1.713668      1.735063
  N       0.423761     -0.941253      2.370827
  C      -0.240844     -1.660265      3.460942
  C      -1.144702     -2.820480      3.030221
  C      -2.404642     -2.544710      2.160277
  C      -1.980799     -2.258430      0.698035
  C      -3.151433     -1.919297     -0.227404
  C      -3.934304     -0.713503      0.299691
  C      -4.337239     -0.930082      1.758762
  C      -3.130213     -1.266588      2.630422
  C     -10.124095     -6.596099      5.731535
  N      -8.707421     -6.867869      5.511632
  C      -7.829219     -5.794793      5.989170
  C      -7.861102     -4.512682      5.158199
  C      -7.354157     -4.549327      3.692151
  C      -8.394308     -5.224328      2.767975
  C      -7.962386     -5.267274      1.292276
  C      -7.173614     -4.008372      0.884862
  C      -7.611074     -2.826607      1.746315
  C      -7.256530     -3.064139      3.223471
  C      -3.118877     -0.528881      8.349362
  N      -2.934315     -1.636458      7.416826
  C      -2.252773     -2.784920      8.027633
  C      -2.135561     -3.956825      7.048171
  C      -3.284351     -5.030860      6.977481
  C      -2.881865     -6.207280      7.909077
  C      -2.957827     -5.868205      9.402854
  C      -4.351693     -5.343785      9.825657
  C      -5.292041     -5.292215      8.622181
  C      -4.670464     -4.500946      7.469290
  H       2.212278     -2.146679      2.456293
  H       2.034029     -1.074643      1.029455
  H       1.052632     -2.546517      1.162042
  H       0.820138     -0.078423      2.745681
  H       0.502234     -2.082677      4.176484
  H      -0.838713     -0.928609      4.025362
  H      -0.544914     -3.598994      2.527217
  H      -1.506226     -3.282027      3.963312
  H      -1.376809     -3.083179      0.288275
  H      -1.293637     -1.399609      0.754594
  H      -2.773556     -1.716961     -1.242876
  H      -3.831106     -2.783274     -0.310173
  H      -4.823566     -0.530793     -0.325202
  H      -3.300925      0.188764      0.224947
  H      -4.851124     -0.039485      2.155056
  H      -5.051540     -1.764565      1.814397
  H      -3.435975     -1.382101      3.678905
  H      -2.406991     -0.436798      2.578851
  H     -10.358294     -6.272216      6.768839
  H     -10.466936     -5.801648      5.052313
  H     -10.710889     -7.497783      5.507729
  H      -8.457205     -7.726506      6.004237
  H      -8.077319     -5.509376      7.036761
  H      -6.801410     -6.183464      6.010427
  H      -7.235264     -3.777864      5.692303
  H      -8.881272     -4.091978      5.156345
  H      -8.666528     -6.220050      3.141315
  H      -9.309416     -4.616366      2.860013
  H      -8.865327     -5.361343      0.667139
  H      -7.360279     -6.167270      1.094230
  H      -7.312367     -3.793481     -0.185947
  H      -6.097046     -4.172560      1.046478
  H      -8.699584     -2.682536      1.634093
  H      -7.142678     -1.892763      1.400910
  H      -6.239445     -2.706535      3.439175
  H      -7.924168     -2.458399      3.856031
  H      -3.828546     -0.830902      9.134660
  H      -3.545792      0.334497      7.820797
  H      -2.181735     -0.206809      8.849349
  H      -2.371707     -1.321126      6.621415
  H      -2.828072     -3.064393      8.924860
  H      -1.242340     -2.499805      8.392277
  H      -2.033370     -3.527997      6.039947
  H      -1.192405     -4.489156      7.250960
  H      -1.852992     -6.527221      7.691987
  H      -3.535815     -7.066710      7.687504
  H      -2.696867     -6.771630      9.975146
  H      -2.178894     -5.128354      9.645076
  H      -4.778496     -5.970406     10.623701
  H      -4.262511     -4.328223     10.246478
  H      -6.251408     -4.828730      8.901651
  H      -5.534104     -6.315851      8.291018
  H      -4.592126     -3.447163      7.773233
  H      -5.353551     -4.507849      6.614623
  N      -4.290799     -2.909684      5.005168
  H      -4.190665     -2.297639      5.829755
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306684559859
  N      -3.307827     -3.743689      2.284866
  C      -3.161422     -4.799109      1.280831
  C      -2.710384     -6.101790      1.915183
  N      -3.634638     -6.449863      3.010585
  C      -4.895721     -7.055742      2.527305
  C      -5.997038     -6.667528      3.495184
  N      -6.014066     -5.203677      3.604058
  Mo     -4.233184     -4.357123      4.002578
  N      -3.437406     -5.508647      5.574087
  C      -2.370981     -6.375766      5.085837
  C      -2.974732     -7.285442      4.034076
  H      -1.951107     -7.013528      5.878005
  H      -1.511485     -5.815156      4.655008
  H      -3.739142     -7.907880      4.519205
  H      -2.230525     -7.952588      3.562655
  H      -6.956123     -7.077028      3.152553
  H      -5.794151     -7.141800      4.475517
  H      -5.121977     -6.635529      1.538127
  H      -4.787799     -8.151744      2.425521
  H      -2.439357     -4.540290      0.496722
  H      -4.123287     -4.964092      0.755549
  H      -1.713111     -5.959590      2.355982
  H      -2.651920     -6.924837      1.175979
  C       1.485276     -1.706285      1.736557
  N       0.421437     -0.938588      2.374764
  C      -0.241160     -1.662419      3.462907
  C      -1.142931     -2.822613      3.028095
  C      -2.404050     -2.545706      2.160146
  C      -1.981670     -2.259858      0.697354
  C      -3.153214     -1.920922     -0.226954
  C      -3.935106     -0.714629      0.300544
  C      -4.336208     -0.930543      1.760213
  C      -3.128226     -1.266881      2.630595
  C     -10.123762     -6.595749      5.732424
  N      -8.707028     -6.867178      5.512373
  C      -7.829110     -5.793819      5.989840
  C      -7.861148     -4.512034      5.158368
  C      -7.354250     -4.549185      3.692260
  C      -8.394510     -5.223875      2.768119
  C      -7.962455     -5.267149      1.292447
  C      -7.172521     -4.008866      0.885267
  C      -7.610084     -2.826749      1.746166
  C      -7.256134     -3.064035      3.223536
  C      -3.115490     -0.527095      8.345399
  N      -2.933712     -1.636361      7.414393
  C      -2.252010     -2.784332      8.025803
  C      -2.135409     -3.957270      7.047513
  C      -3.284466     -5.031084      6.977978
  C      -2.882002     -6.207224      7.910025
  C      -2.959267     -5.867745      9.403582
  C      -4.354620     -5.346335      9.825423
  C      -5.293351     -5.293469      8.620639
  C      -4.670293     -4.500475      7.469806
  H       2.214074     -2.138276      2.456223
  H       2.030879     -1.064081      1.031650
  H       1.054542     -2.539429      1.162291
  H       0.815695     -0.075820      2.752006
  H       0.502851     -2.085973      4.176782
  H      -0.840002     -0.933619      4.030013
  H      -0.541335     -3.597296      2.521240
  H      -1.502247     -3.290341      3.958915
  H      -1.378282     -3.084865      0.287243
  H      -1.294440     -1.401040      0.753022
  H      -2.776436     -1.719253     -1.242969
  H      -3.833288     -2.784725     -0.308536
  H      -4.825055     -0.531685     -0.323282
  H      -3.301376      0.187327      0.224827
  H      -4.849755     -0.039845      2.156754
  H      -5.050593     -1.764884      1.817094
  H      -3.432778     -1.381277      3.679497
  H      -2.404482     -0.437650      2.577375
  H     -10.357955     -6.272124      6.769807
  H     -10.466776     -5.801248      5.053346
  H     -10.710348     -7.497540      5.508492
  H      -8.456586     -7.725796      6.004897
  H      -8.077641     -5.508191      7.037263
  H      -6.801180     -6.182141      6.011340
  H      -7.235175     -3.777104      5.692172
  H      -8.881274     -4.091239      5.156564
  H      -8.667027     -6.219450      3.141670
  H      -9.309475     -4.615689      2.860052
  H      -8.865483     -5.360230      0.667275
  H      -7.361232     -6.167704      1.094209
  H      -7.310310     -3.794061     -0.185688
  H      -6.096216     -4.173878      1.047786
  H      -8.698583     -2.682849      1.633479
  H      -7.141641     -1.892956      1.400678
  H      -6.239000     -2.706685      3.439279
  H      -7.923892     -2.457957      3.855629
  H      -3.823723     -0.827171      9.132742
  H      -3.542849      0.335729      7.816288
  H      -2.177028     -0.204935      8.842881
  H      -2.372459     -1.322948      6.617271
  H      -2.826818     -3.062955      8.923634
  H      -1.241321     -2.498987      8.389635
  H      -2.032939     -3.529586      6.038838
  H      -1.192354     -4.489543      7.250980
  H      -1.852857     -6.526708      7.693586
  H      -3.535431     -7.066975      7.688190
  H      -2.696277     -6.770167      9.976512
  H      -2.182298     -5.125816      9.645716
  H      -4.781716     -5.975496     10.621312
  H      -4.267463     -4.331630     10.248704
  H      -6.253186     -4.830606      8.899535
  H      -5.534607     -6.316717      8.287768
  H      -4.590848     -3.447480      7.776251
  H      -5.352886     -4.504615      6.614722
  N      -4.290523     -2.910228      5.005650
  H      -4.191564     -2.297970      5.830182
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306686156623
  N      -3.308049     -3.744362      2.285749
  C      -3.161263     -4.799747      1.281604
  C      -2.710758     -6.102626      1.916078
  N      -3.635651     -6.450563      3.010984
  C      -4.896618     -7.056142      2.526925
  C      -5.998403     -6.667961      3.494298
  N      -6.014908     -5.204262      3.603668
  Mo     -4.233879     -4.358028      4.003022
  N      -3.438910     -5.509619      5.574954
  C      -2.372849     -6.377307      5.086861
  C      -2.976518     -7.286544      4.034689
  H      -1.953744     -7.015488      5.879116
  H      -1.512828     -5.817131      4.656526
  H      -3.741284     -7.908990      4.519226
  H      -2.232168     -7.953670      3.563463
  H      -6.957425     -7.076908      3.150791
  H      -5.796330     -7.142767      4.474573
  H      -5.122246     -6.635760      1.537681
  H      -4.788734     -8.152146      2.425120
  H      -2.438767     -4.541092      0.497882
  H      -4.122902     -4.964443      0.755819
  H      -1.713715     -5.960510      2.357412
  H      -2.651930     -6.925650      1.176882
  C       1.484880     -1.703861      1.739578
  N       0.420023     -0.938018      2.378337
  C      -0.242282     -1.663537      3.465510
  C      -1.142988     -2.823713      3.028930
  C      -2.404079     -2.546376      2.161211
  C      -1.981519     -2.259615      0.698573
  C      -3.152809     -1.920031     -0.225845
  C      -3.934856     -0.714148      0.302369
  C      -4.336118     -0.931163      1.761789
  C      -3.128230     -1.267742      2.632207
  C     -10.124882     -6.596916      5.729729
  N      -8.707974     -6.867934      5.510310
  C      -7.830568     -5.794591      5.988670
  C      -7.862346     -4.512594      5.157570
  C      -7.354962     -4.549368      3.691653
  C      -8.394869     -5.224130      2.767146
  C      -7.962448     -5.266973      1.291565
  C      -7.173383     -4.008034      0.884693
  C      -7.611910     -2.826547      1.746010
  C      -7.257133     -3.064094      3.223141
  C      -3.110921     -0.524816      8.339859
  N      -2.931510     -1.635668      7.410304
  C      -2.250003     -2.783283      8.022509
  C      -2.134748     -3.957557      7.045629
  C      -3.284291     -5.030990      6.978296
  C      -2.880914     -6.206611      7.910679
  C      -2.956918     -5.865922      9.403979
  C      -4.352667     -5.346278      9.826818
  C      -5.291859     -5.292964      8.622361
  C      -4.669285     -4.499627      7.471534
  H       2.214165     -2.135557      2.458918
  H       2.029732     -1.060283      1.035332
  H       1.055398     -2.537011      1.164384
  H       0.813451     -0.075386      2.756771
  H       0.501652     -2.087205      4.179387
  H      -0.841869     -0.935599      4.032988
  H      -0.540770     -3.597161      2.520888
  H      -1.502380     -3.293405      3.958622
  H      -1.377924     -3.084269      0.288069
  H      -1.294267     -1.400854      0.754836
  H      -2.775743     -1.717622     -1.241603
  H      -3.832820     -2.783804     -0.308238
  H      -4.824721     -0.530686     -0.321412
  H      -3.301068      0.187847      0.227476
  H      -4.850256     -0.041038      2.158865
  H      -5.050124     -1.765835      1.817959
  H      -3.433060     -1.382522      3.681000
  H      -2.404483     -0.438472      2.579554
  H     -10.359638     -6.273831      6.767156
  H     -10.467665     -5.802140      5.050860
  H     -10.711186     -7.498703      5.505059
  H      -8.457552     -7.726750      6.002498
  H      -8.079817     -5.509387      7.036032
  H      -6.802548     -6.182669      6.010561
  H      -7.236599     -3.777775      5.691781
  H      -8.882495     -4.091852      5.155477
  H      -8.667143     -6.219890      3.140458
  H      -9.310140     -4.616410      2.858977
  H      -8.865276     -5.360694      0.666201
  H      -7.360487     -6.167035      1.093411
  H      -7.311212     -3.793099     -0.186226
  H      -6.097013     -4.172371      1.047360
  H      -8.700624     -2.683944      1.633661
  H      -7.144672     -1.892062      1.400808
  H      -6.239788     -2.706899      3.438036
  H      -7.924254     -2.457917      3.855786
  H      -3.818147     -0.823115      9.128786
  H      -3.538425      0.337549      7.810123
  H      -2.171414     -0.202686      8.835389
  H      -2.371149     -1.324019      6.611843
  H      -2.824278     -3.060649      8.921085
  H      -1.238877     -2.498079      8.385254
  H      -2.032588     -3.531383      6.036294
  H      -1.191753     -4.489833      7.249395
  H      -1.851956     -6.526207      7.693488
  H      -3.534502     -7.066540      7.690023
  H      -2.691638     -6.767153      9.977719
  H      -2.180881     -5.122425      9.644336
  H      -4.779061     -5.977025     10.621839
  H      -4.266246     -4.332127     10.251541
  H      -6.251610     -4.830311      8.901861
  H      -5.533131     -6.316113      8.289213
  H      -4.588914     -3.446924      7.778802
  H      -5.352603     -4.502543      6.617066
  N      -4.291615     -2.910949      5.005944
  H      -4.192400     -2.297644      5.829655
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306686902712
  N      -3.308264     -3.744339      2.286041
  C      -3.161373     -4.799762      1.281859
  C      -2.710814     -6.102641      1.916289
  N      -3.635817     -6.450627      3.011107
  C      -4.896672     -7.056293      2.526850
  C      -5.998674     -6.668304      3.494052
  N      -6.015060     -5.204710      3.603613
  Mo     -4.234061     -4.358145      4.003224
  N      -3.439293     -5.509757      5.575243
  C      -2.373250     -6.377509      5.087216
  C      -2.976778     -7.286626      4.034911
  H      -1.954320     -7.015841      5.879462
  H      -1.513128     -5.817358      4.657071
  H      -3.741582     -7.909291      4.519092
  H      -2.232197     -7.953539      3.563737
  H      -6.957620     -7.077216      3.150342
  H      -5.796780     -7.143338      4.474279
  H      -5.122092     -6.635853      1.537584
  H      -4.788551     -8.152280      2.425050
  H      -2.439126     -4.540889      0.497981
  H      -4.123127     -4.964444      0.756255
  H      -1.713833     -5.960558      2.357782
  H      -2.651853     -6.925619      1.177060
  C       1.484481     -1.703340      1.739961
  N       0.419544     -0.937825      2.378945
  C      -0.242742     -1.663610      3.465958
  C      -1.143065     -2.823915      3.029189
  C      -2.404049     -2.546498      2.161372
  C      -1.981335     -2.260134      0.698688
  C      -3.152360     -1.920353     -0.226028
  C      -3.934416     -0.714388      0.301936
  C      -4.335909     -0.931184      1.761293
  C      -3.128130     -1.267625      2.631937
  C     -10.125100     -6.597164      5.729391
  N      -8.708179     -6.868294      5.510267
  C      -7.830776     -5.795006      5.988718
  C      -7.862381     -4.512951      5.157728
  C      -7.354966     -4.549449      3.691826
  C      -8.394987     -5.223790      2.766996
  C      -7.962203     -5.266350      1.291536
  C      -7.173518     -4.007066      0.884967
  C      -7.612229     -2.825977      1.746795
  C      -7.256827     -3.064123      3.223628
  C      -3.110192     -0.523853      8.338230
  N      -2.931008     -1.635128      7.409126
  C      -2.250051     -2.782753      8.021896
  C      -2.134787     -3.957447      7.045454
  C      -3.284380     -5.030877      6.978423
  C      -2.880559     -6.206482      7.910757
  C      -2.956544     -5.865800      9.404041
  C      -4.352754     -5.347604      9.827142
  C      -5.291744     -5.293688      8.622560
  C      -4.669227     -4.499690      7.472158
  H       2.213619     -2.135444      2.459206
  H       2.029469     -1.059320      1.036219
  H       1.055212     -2.536149      1.164101
  H       0.812895     -0.075287      2.757673
  H       0.501175     -2.086942      4.180048
  H      -0.842669     -0.935769      4.033218
  H      -0.540933     -3.597226      2.520839
  H      -1.502844     -3.293719      3.958636
  H      -1.377875     -3.085012      0.288372
  H      -1.293673     -1.401678      0.754767
  H      -2.775049     -1.718011     -1.241697
  H      -3.832341     -2.784152     -0.308516
  H      -4.824194     -0.530992     -0.321998
  H      -3.300589      0.187574      0.226961
  H      -4.850130     -0.041033      2.158199
  H      -5.049820     -1.765920      1.817436
  H      -3.433152     -1.382023      3.680724
  H      -2.404362     -0.438383      2.579208
  H     -10.359969     -6.273926      6.766751
  H     -10.467684     -5.802410      5.050399
  H     -10.711473     -7.498896      5.504711
  H      -8.457854     -7.727112      6.002492
  H      -8.080020     -5.509845      7.036097
  H      -6.802752     -6.183112      6.010674
  H      -7.236636     -3.778229      5.692067
  H      -8.882503     -4.092119      5.155566
  H      -8.667593     -6.219585      3.139967
  H      -9.310212     -4.615992      2.858739
  H      -8.864782     -5.360527      0.665884
  H      -7.359721     -6.166106      1.093651
  H      -7.311432     -3.791949     -0.185896
  H      -6.097082     -4.171138      1.047612
  H      -8.701022     -2.683714      1.634773
  H      -7.145372     -1.891149      1.402011
  H      -6.239078     -2.707617      3.437833
  H      -7.922861     -2.457567      3.857036
  H      -3.817690     -0.821626      9.127119
  H      -3.537280      0.338482      7.808112
  H      -2.170681     -0.201895      8.833861
  H      -2.370351     -1.323971      6.610685
  H      -2.824694     -3.059741      8.920347
  H      -1.238957     -2.497749      8.384866
  H      -2.032377     -3.531725      6.035955
  H      -1.191848     -4.489634      7.249699
  H      -1.851538     -6.525822      7.693463
  H      -3.533904     -7.066621      7.690180
  H      -2.690087     -6.766550      9.977994
  H      -2.181151     -5.121501      9.644036
  H      -4.778986     -5.979781     10.621129
  H      -4.267157     -4.334014     10.253340
  H      -6.251674     -4.831489      8.902188
  H      -5.532750     -6.316697      8.288793
  H      -4.588877     -3.447177      7.780118
  H      -5.352636     -4.501912      6.617767
  N      -4.292439     -2.911129      5.006197
  H      -4.192790     -2.296958      5.829187
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5661754-tP2O/orca E -5823.306687949585
  N      -3.308230     -3.744323      2.285971
  C      -3.161537     -4.799914      1.281864
  C      -2.710901     -6.102710      1.916301
  N      -3.635843     -6.450619      3.011228
  C      -4.896666     -7.056437      2.527103
  C      -5.998670     -6.668386      3.494247
  N      -6.014940     -5.204849      3.603555
  Mo     -4.233974     -4.357954      4.003232
  N      -3.439327     -5.509553      5.575321
  C      -2.373291     -6.377359      5.087402
  C      -2.976756     -7.286488      4.035140
  H      -1.954381     -7.015706      5.879654
  H      -1.513150     -5.817213      4.657289
  H      -3.741579     -7.909242      4.519167
  H      -2.232052     -7.953323      3.564034
  H      -6.957622     -7.077417      3.150684
  H      -5.796781     -7.143325      4.474536
  H      -5.122050     -6.636077      1.537796
  H      -4.788398     -8.152425      2.425425
  H      -2.439749     -4.540876      0.497632
  H      -4.123542     -4.964599      0.756705
  H      -1.713885     -5.960777      2.357773
  H      -2.652061     -6.925704      1.177082
  C       1.484755     -1.703378      1.739540
  N       0.419978     -0.938088      2.379026
  C      -0.242204     -1.664404      3.465789
  C      -1.142395     -2.824654      3.028644
  C      -2.403722     -2.546752      2.161289
  C      -1.981527     -2.260260      0.698499
  C      -3.152844     -1.920432     -0.225819
  C      -3.934919     -0.714654      0.302490
  C      -4.335832     -0.931475      1.761999
  C      -3.127647     -1.267882      2.632137
  C     -10.124978     -6.597240      5.728864
  N      -8.708068     -6.868515      5.509947
  C      -7.830604     -5.795359      5.988544
  C      -7.862127     -4.513161      5.157820
  C      -7.354756     -4.549399      3.691941
  C      -8.394854     -5.223695      2.767052
  C      -7.961979     -5.266064      1.291627
  C      -7.173847     -4.006434      0.885023
  C      -7.612576     -2.825601      1.747213
  C      -7.256566     -3.064081      3.223787
  C      -3.110540     -0.523327      8.338099
  N      -2.931080     -1.634543      7.408958
  C      -2.250303     -2.782212      8.021842
  C      -2.134878     -3.956920      7.045385
  C      -3.284414     -5.030443      6.978376
  C      -2.880350     -6.205982      7.910806
  C      -2.956751     -5.865365      9.404070
  C      -4.353439     -5.348411      9.827046
  C      -5.291956     -5.293921      8.622142
  C      -4.669241     -4.499419      7.472205
  H       2.213591     -2.136383      2.458549
  H       2.030091     -1.058877      1.036508
  H       1.055358     -2.535516      1.162806
  H       0.813399     -0.075758      2.758148
  H       0.501933     -2.087756      4.179633
  H      -0.842260     -0.936925      4.033355
  H      -0.540547     -3.597590      2.519421
  H      -1.502065     -3.294961      3.957895
  H      -1.378172     -3.085075      0.287858
  H      -1.293743     -1.401878      0.754392
  H      -2.775873     -1.717883     -1.241567
  H      -3.832598     -2.784441     -0.308170
  H      -4.824993     -0.531529     -0.321117
  H      -3.301366      0.187463      0.227134
  H      -4.849786     -0.041295      2.159163
  H      -5.049661     -1.766278      1.818376
  H      -3.432268     -1.382254      3.681057
  H      -2.403991     -0.438576      2.579132
  H     -10.359935     -6.273915      6.766180
  H     -10.467390     -5.802456      5.049818
  H     -10.711454     -7.498888      5.504131
  H      -8.457856     -7.727366      6.002164
  H      -8.079690     -5.510334      7.036006
  H      -6.802593     -6.183541      6.010442
  H      -7.236406     -3.778527      5.692302
  H      -8.882250     -4.092305      5.155621
  H      -8.667501     -6.219549      3.139835
  H      -9.310105     -4.615934      2.858803
  H      -8.864415     -5.360835      0.665864
  H      -7.358947     -6.165495      1.093977
  H      -7.312105     -3.791314     -0.185787
  H      -6.097293     -4.170099      1.047394
  H      -8.701415     -2.683441      1.635550
  H      -7.145917     -1.890594      1.402633
  H      -6.238569     -2.707920      3.437480
  H      -7.921790     -2.457286      3.857822
  H      -3.818363     -0.821144      9.126681
  H      -3.537371      0.339085      7.807903
  H      -2.171213     -0.201470      8.834139
  H      -2.370130     -1.323302      6.610763
  H      -2.825136     -3.059230      8.920154
  H      -1.239258     -2.497292      8.384999
  H      -2.032487     -3.531166      6.035890
  H      -1.191916     -4.489021      7.249701
  H      -1.851177     -6.524980      7.693704
  H      -3.533319     -7.066391      7.690132
  H      -2.689554     -6.765792      9.978191
  H      -2.181898     -5.120494      9.644060
  H      -4.779739     -5.981853     10.620001
  H      -4.268718     -4.335340     10.254637
  H      -6.252110     -4.832089      8.901607
  H      -5.532713     -6.316798      8.287781
  H      -4.589008     -3.447014      7.780590
  H      -5.352518     -4.501172      6.617703
  N      -4.292750     -2.911084      5.006270
  H      -4.192822     -2.296083      5.828591
