111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.415308431512
  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
  N      -5.291621     -2.104417      6.053304
  H      -5.007961     -1.125392      6.013105
  H      -5.962548     -2.374582      6.772636
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.450061164558
  N      -3.638914     -3.725212      1.913279
  C      -3.509133     -4.857452      1.020383
  C      -2.850660     -6.044859      1.735306
  N      -3.585154     -6.292044      2.983718
  C      -4.847494     -7.007451      2.726732
  C      -5.859542     -6.590756      3.790399
  N      -5.912861     -5.140267      3.830081
  Mo     -4.088101     -4.331003      3.854883
  N      -3.000455     -5.143951      5.400585
  C      -2.014880     -6.037438      4.833712
  C      -2.757216     -7.029813      3.945817
  H      -1.453764     -6.612284      5.580655
  H      -1.258115     -5.494902      4.234526
  H      -3.415642     -7.615676      4.595903
  H      -2.068389     -7.718152      3.431841
  H      -6.822283     -7.063493      3.567554
  H      -5.521297     -6.988880      4.767109
  H      -5.234389     -6.693652      1.753697
  H      -4.688910     -8.096912      2.709061
  H      -2.931150     -4.643866      0.114779
  H      -4.513877     -5.159623      0.683836
  H      -1.819046     -5.774379      1.990888
  H      -2.828250     -6.943967      1.095404
  C       1.219713     -1.713476      2.803110
  N      -0.065579     -1.045848      2.960468
  C      -1.004720     -1.767344      3.807902
  C      -1.712545     -2.933118      3.111509
  C      -2.610529     -2.677313      1.863959
  C      -1.705813     -2.602942      0.612136
  C      -2.417433     -2.185906     -0.679800
  C      -3.166099     -0.868152     -0.491010
  C      -4.117262     -1.002801      0.694722
  C      -3.328263     -1.311108      1.966549
  C     -10.441871     -5.857554      6.169922
  N      -9.165114     -6.410937      5.744198
  C      -8.011357     -5.611118      6.143780
  C      -7.779124     -4.343720      5.307284
  C      -7.243559     -4.509770      3.843200
  C      -8.319867     -5.255856      3.016552
  C      -8.034880     -5.339233      1.513361
  C      -7.487315     -4.010734      0.966786
  C      -7.858699     -2.869377      1.908895
  C      -7.125891     -3.068605      3.235892
  C      -3.591690     -0.794905      8.642497
  N      -3.000623     -1.667136      7.637720
  C      -2.191679     -2.752851      8.196802
  C      -1.882626     -3.768232      7.098296
  C      -2.915304     -4.931782      6.857056
  C      -2.415501     -6.196818      7.606706
  C      -2.543826     -6.108379      9.130208
  C      -3.976817     -5.792211      9.591116
  C      -4.901581     -5.637617      8.388848
  C      -4.350531     -4.621652      7.387028
  H       1.717325     -1.931359      3.765876
  H       1.877961     -1.080921      2.201757
  H       1.075815     -2.659549      2.272475
  H       0.086907     -0.120833      3.358035
  H      -0.488288     -2.175022      4.702145
  H      -1.755433     -1.050385      4.160115
  H      -0.966301     -3.688384      2.836655
  H      -2.412815     -3.370058      3.851283
  H      -1.179382     -3.555221      0.460523
  H      -0.947766     -1.848139      0.846947
  H      -1.671385     -2.090137     -1.478928
  H      -3.140288     -2.949687     -0.991298
  H      -3.720941     -0.617615     -1.403091
  H      -2.449951     -0.059012     -0.296156
  H      -4.691824     -0.078745      0.831902
  H      -4.823337     -1.822885      0.510555
  H      -4.021153     -1.341518      2.815715
  H      -2.586969     -0.521096      2.125836
  H     -10.492154     -5.662628      7.257685
  H     -10.623300     -4.913517      5.647237
  H     -11.239996     -6.554575      5.900616
  H      -9.064407     -7.345358      6.136794
  H      -8.110648     -5.292200      7.202130
  H      -7.122572     -6.244991      6.073073
  H      -7.043966     -3.742872      5.865404
  H      -8.711941     -3.770215      5.262841
  H      -8.502851     -6.249251      3.429348
  H      -9.251776     -4.700995      3.163353
  H      -8.974073     -5.592732      1.006198
  H      -7.329608     -6.151371      1.304997
  H      -7.865596     -3.825762     -0.045168
  H      -6.392604     -4.046119      0.918754
  H      -8.946200     -2.830130      2.050465
  H      -7.550095     -1.909802      1.477136
  H      -6.058399     -2.919159      3.041563
  H      -7.468754     -2.318191      3.956662
  H      -4.306108     -1.388896      9.226750
  H      -4.137695      0.010676      8.142114
  H      -2.856154     -0.347114      9.331785
  H      -2.397008     -1.116941      7.019550
  H      -2.755674     -3.216840      9.012829
  H      -1.250543     -2.367618      8.632426
  H      -1.795907     -3.211084      6.158176
  H      -0.901930     -4.221518      7.286855
  H      -1.356038     -6.370050      7.384444
  H      -2.975475     -7.064358      7.237620
  H      -2.215033     -7.065077      9.551468
  H      -1.848768     -5.345407      9.497694
  H      -4.355138     -6.584998     10.246227
  H      -3.990046     -4.862692     10.173640
  H      -5.887860     -5.300724      8.728967
  H      -5.043711     -6.609131      7.901231
  H      -4.388299     -3.636299      7.852170
  H      -4.991880     -4.622119      6.508255
  N      -4.831213     -2.841644      5.086209
  N      -5.283962     -1.943315      5.825208
  H      -4.971278     -0.973103      5.732227
  H      -5.978546     -2.149199      6.552762
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.476929182185
  N      -3.638036     -3.727743      1.928959
  C      -3.514646     -4.859983      1.013848
  C      -2.851397     -6.047354      1.713232
  N      -3.589780     -6.302934      2.974921
  C      -4.863460     -7.021020      2.715148
  C      -5.865076     -6.604505      3.781126
  N      -5.912268     -5.141294      3.822053
  Mo     -4.092817     -4.326009      3.858163
  N      -3.009063     -5.149130      5.391754
  C      -2.014532     -6.059313      4.821643
  C      -2.755308     -7.051697      3.941718
  H      -1.454230     -6.632009      5.569297
  H      -1.255904     -5.518795      4.223430
  H      -3.417045     -7.639439      4.591535
  H      -2.069906     -7.742463      3.423261
  H      -6.833056     -7.069972      3.558958
  H      -5.532118     -7.006151      4.758880
  H      -5.251036     -6.702753      1.740200
  H      -4.704516     -8.111525      2.692245
  H      -2.941258     -4.632306      0.106468
  H      -4.522662     -5.157194      0.675040
  H      -1.816409     -5.778845      1.969350
  H      -2.829913     -6.946543      1.070838
  C       1.244352     -1.708372      2.805208
  N      -0.041958     -1.033450      2.972807
  C      -0.981579     -1.758364      3.820462
  C      -1.692237     -2.919653      3.119343
  C      -2.597911     -2.667012      1.878107
  C      -1.711351     -2.605266      0.614611
  C      -2.439381     -2.183949     -0.670879
  C      -3.178626     -0.856248     -0.472691
  C      -4.116081     -0.979759      0.729787
  C      -3.312878     -1.296909      1.994518
  C     -10.442815     -5.886615      6.174992
  N      -9.160588     -6.440797      5.748285
  C      -8.007973     -5.628641      6.146286
  C      -7.792151     -4.360184      5.303143
  C      -7.262650     -4.510656      3.834916
  C      -8.317951     -5.279288      2.999997
  C      -8.031901     -5.352922      1.493473
  C      -7.516709     -4.006860      0.945722
  C      -7.918453     -2.875560      1.895685
  C      -7.180156     -3.056992      3.226038
  C      -3.577933     -0.796934      8.666032
  N      -2.975557     -1.661929      7.657476
  C      -2.176250     -2.761361      8.210763
  C      -1.870675     -3.775355      7.106517
  C      -2.919287     -4.928796      6.868167
  C      -2.428160     -6.196602      7.622644
  C      -2.551723     -6.094654      9.148463
  C      -3.984225     -5.761118      9.616440
  C      -4.914046     -5.604685      8.415672
  C      -4.357372     -4.598926      7.402492
  H       1.746736     -1.939574      3.767128
  H       1.909562     -1.074309      2.204846
  H       1.098898     -2.654189      2.263462
  H       0.111191     -0.109735      3.378914
  H      -0.467908     -2.176139      4.714635
  H      -1.733538     -1.040692      4.179665
  H      -0.951487     -3.684912      2.841530
  H      -2.386865     -3.352134      3.867515
  H      -1.190089     -3.565545      0.462198
  H      -0.941088     -1.853361      0.841102
  H      -1.701921     -2.097208     -1.483591
  H      -3.174963     -2.946408     -0.973581
  H      -3.745128     -0.599861     -1.380790
  H      -2.450178     -0.048674     -0.289118
  H      -4.686202     -0.049826      0.876556
  H      -4.834691     -1.795928      0.550784
  H      -3.995509     -1.325221      2.860091
  H      -2.561193     -0.509327      2.150238
  H     -10.493919     -5.685269      7.265960
  H     -10.634045     -4.940219      5.648797
  H     -11.245906     -6.586915      5.910092
  H      -9.058012     -7.376437      6.143906
  H      -8.104572     -5.303032      7.206411
  H      -7.110060     -6.259027      6.079503
  H      -7.060461     -3.747171      5.859759
  H      -8.735377     -3.794288      5.260418
  H      -8.484166     -6.279334      3.414364
  H      -9.264067     -4.741974      3.150723
  H      -8.968410     -5.628263      0.985441
  H      -7.307778     -6.153893      1.280635
  H      -7.900526     -3.828674     -0.069190
  H      -6.417010     -4.016585      0.892512
  H      -9.011426     -2.865930      2.037036
  H      -7.636913     -1.901385      1.467531
  H      -6.121784     -2.865726      3.025652
  H      -7.538996     -2.318540      3.956077
  H      -4.311106     -1.399901      9.228343
  H      -4.117140      0.022959      8.169824
  H      -2.855509     -0.356320      9.381590
  H      -2.359026     -1.112502      7.048508
  H      -2.749665     -3.229853      9.024006
  H      -1.232941     -2.388214      8.659717
  H      -1.772830     -3.213572      6.167883
  H      -0.891751     -4.244085      7.293820
  H      -1.367848     -6.381592      7.399926
  H      -2.998187     -7.066168      7.258516
  H      -2.226317     -7.053529      9.576025
  H      -1.844160     -5.333155      9.509523
  H      -4.367358     -6.547332     10.283179
  H      -3.986466     -4.824069     10.195643
  H      -5.900604     -5.255666      8.757011
  H      -5.067905     -6.582817      7.934205
  H      -4.382542     -3.603708      7.859800
  H      -5.009310     -4.593730      6.528574
  N      -4.756219     -2.856965      4.977757
  N      -5.191670     -1.922267      5.689410
  H      -4.857781     -0.959045      5.565284
  H      -5.888133     -2.086348      6.431586
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.496702483933
  N      -3.638422     -3.733428      1.955148
  C      -3.514841     -4.862867      1.023897
  C      -2.847098     -6.051863      1.707845
  N      -3.588747     -6.319288      2.973191
  C      -4.865460     -7.040343      2.707997
  C      -5.863140     -6.626046      3.774272
  N      -5.909377     -5.155579      3.816956
  Mo     -4.101331     -4.328177      3.868016
  N      -3.023172     -5.159731      5.384430
  C      -2.018853     -6.077464      4.818256
  C      -2.752182     -7.073818      3.942758
  H      -1.459807     -6.642672      5.572573
  H      -1.259959     -5.534521      4.224190
  H      -3.417459     -7.664623      4.587399
  H      -2.066643     -7.763454      3.422693
  H      -6.833149     -7.085760      3.551657
  H      -5.536561     -7.027768      4.753376
  H      -5.249568     -6.719130      1.731635
  H      -4.702685     -8.130327      2.680468
  H      -2.945352     -4.618483      0.118329
  H      -4.523059     -5.155849      0.681510
  H      -1.812252     -5.783971      1.968347
  H      -2.822815     -6.949340      1.063001
  C       1.248202     -1.686941      2.803631
  N      -0.038184     -1.011970      2.978600
  C      -0.971103     -1.740323      3.833457
  C      -1.679354     -2.904502      3.135447
  C      -2.594595     -2.659221      1.900893
  C      -1.726422     -2.606340      0.627187
  C      -2.470595     -2.186909     -0.650943
  C      -3.205960     -0.855934     -0.446778
  C      -4.129025     -0.971523      0.768888
  C      -3.312312     -1.290712      2.024959
  C     -10.435144     -5.867437      6.181647
  N      -9.158054     -6.435662      5.752792
  C      -7.998668     -5.627929      6.147394
  C      -7.784754     -4.364168      5.297752
  C      -7.265818     -4.514136      3.829907
  C      -8.317440     -5.285153      2.994087
  C      -8.033229     -5.359263      1.486878
  C      -7.519611     -4.012460      0.935330
  C      -7.921830     -2.881064      1.886674
  C      -7.183108     -3.059631      3.218599
  C      -3.568275     -0.792694      8.683625
  N      -2.969678     -1.651409      7.666896
  C      -2.178567     -2.761528      8.211502
  C      -1.883394     -3.779791      7.105978
  C      -2.936636     -4.930185      6.869320
  C      -2.439024     -6.195408      7.619760
  C      -2.556259     -6.087989      9.146633
  C      -3.990055     -5.757192      9.621116
  C      -4.925795     -5.606679      8.422944
  C      -4.376427     -4.601595      7.404082
  H       1.756713     -1.921396      3.762804
  H       1.913061     -1.053462      2.200115
  H       1.102956     -2.633162      2.259619
  H       0.113943     -0.088197      3.385720
  H      -0.455821     -2.158694      4.727281
  H      -1.724705     -1.025270      4.197312
  H      -0.941694     -3.674783      2.857541
  H      -2.365563     -3.334301      3.894885
  H      -1.206673     -3.568945      0.475999
  H      -0.950044     -1.854609      0.842615
  H      -1.743554     -2.105974     -1.474703
  H      -3.212087     -2.949528     -0.943252
  H      -3.782888     -0.599030     -1.349342
  H      -2.471905     -0.048573     -0.275810
  H      -4.697543     -0.040305      0.921686
  H      -4.853774     -1.785269      0.597565
  H      -3.982351     -1.317897      2.901920
  H      -2.556610     -0.503760      2.174414
  H     -10.482407     -5.660182      7.272823
  H     -10.623804     -4.920006      5.653479
  H     -11.248297     -6.560229      5.922527
  H      -9.064344     -7.371228      6.151256
  H      -8.086869     -5.295845      7.206939
  H      -7.102929     -6.264110      6.083576
  H      -7.049270     -3.748257      5.847984
  H      -8.727173     -3.793883      5.257755
  H      -8.488176     -6.284481      3.410712
  H      -9.263626     -4.746108      3.149054
  H      -8.971334     -5.636381      0.980804
  H      -7.310465     -6.162567      1.271681
  H      -7.904155     -3.835074     -0.080289
  H      -6.418937     -4.023545      0.877426
  H      -9.016098     -2.873579      2.027422
  H      -7.643928     -1.903972      1.459966
  H      -6.126309     -2.857372      3.014767
  H      -7.539679     -2.323710      3.953678
  H      -4.311355     -1.395780      9.235443
  H      -4.101842      0.038716      8.197448
  H      -2.849343     -0.362774      9.411415
  H      -2.348961     -1.104282      7.061034
  H      -2.754820     -3.226554      9.026229
  H      -1.230444     -2.400262      8.662173
  H      -1.781075     -3.217906      6.167228
  H      -0.906539     -4.256086      7.291932
  H      -1.378474     -6.378086      7.392363
  H      -3.007249     -7.069520      7.259119
  H      -2.223232     -7.044563      9.575817
  H      -1.847881     -5.323217      9.503112
  H      -4.366745     -6.542340     10.294341
  H      -3.993353     -4.817495     10.198456
  H      -5.914486     -5.260310      8.764829
  H      -5.078604     -6.588479      7.945632
  H      -4.401547     -3.601582      7.854754
  H      -5.036777     -4.596959      6.533448
  N      -4.693396     -2.898845      4.868184
  N      -5.120133     -1.927805      5.554447
  H      -4.769136     -0.976795      5.402426
  H      -5.816156     -2.055553      6.299925
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.506574144478
  N      -3.626864     -3.737393      1.990912
  C      -3.510270     -4.858472      1.043612
  C      -2.847279     -6.059451      1.705331
  N      -3.591396     -6.343307      2.966922
  C      -4.870184     -7.057914      2.693773
  C      -5.864504     -6.643115      3.761590
  N      -5.907777     -5.170858      3.809876
  Mo     -4.109159     -4.334114      3.882627
  N      -3.038338     -5.184965      5.374463
  C      -2.030469     -6.107656      4.810349
  C      -2.758187     -7.105793      3.934370
  H      -1.473565     -6.664337      5.571357
  H      -1.271150     -5.561696      4.221003
  H      -3.427412     -7.700398      4.571006
  H      -2.073871     -7.792620      3.409435
  H      -6.839895     -7.090025      3.537583
  H      -5.546820     -7.048036      4.741251
  H      -5.248071     -6.730556      1.717159
  H      -4.707959     -8.147705      2.659761
  H      -2.943677     -4.595111      0.142586
  H      -4.520029     -5.138022      0.696294
  H      -1.812124     -5.800130      1.972979
  H      -2.825190     -6.951368      1.053277
  C       1.256454     -1.664889      2.791237
  N      -0.026128     -0.989188      2.980580
  C      -0.947304     -1.719220      3.849147
  C      -1.656174     -2.888396      3.160117
  C      -2.588091     -2.648387      1.935683
  C      -1.742585     -2.598196      0.649079
  C      -2.507608     -2.180806     -0.616965
  C      -3.245290     -0.853454     -0.403412
  C      -4.149747     -0.966608      0.826005
  C      -3.316062     -1.287186      2.069183
  C     -10.422112     -5.859649      6.177724
  N      -9.149521     -6.436736      5.749209
  C      -7.986120     -5.634203      6.143534
  C      -7.775480     -4.372730      5.292468
  C      -7.265929     -4.520626      3.826290
  C      -8.309964     -5.301920      2.994400
  C      -8.026830     -5.378538      1.487803
  C      -7.522331     -4.031242      0.928788
  C      -7.928016     -2.899382      1.875666
  C      -7.187851     -3.070375      3.207381
  C      -3.536971     -0.794765      8.697975
  N      -2.949319     -1.644229      7.668315
  C      -2.174222     -2.770471      8.199668
  C      -1.895746     -3.795297      7.094513
  C      -2.957267     -4.936852      6.859819
  C      -2.464210     -6.195026      7.620320
  C      -2.579752     -6.063005      9.145598
  C      -4.012887     -5.719384      9.615701
  C      -4.948053     -5.583155      8.415448
  C      -4.394991     -4.595775      7.382324
  H       1.775678     -1.902701      3.743556
  H       1.916649     -1.033418      2.180968
  H       1.105526     -2.609659      2.246849
  H       0.130592     -0.065343      3.385258
  H      -0.425665     -2.134870      4.740455
  H      -1.699820     -1.007074      4.220402
  H      -0.923780     -3.663621      2.881533
  H      -2.329567     -3.316909      3.935502
  H      -1.220700     -3.558618      0.495310
  H      -0.963219     -1.845420      0.851920
  H      -1.795089     -2.100289     -1.452994
  H      -3.250377     -2.945595     -0.898358
  H      -3.834736     -0.597745     -1.297770
  H      -2.510945     -0.043632     -0.246506
  H      -4.718961     -0.037314      0.986197
  H      -4.878649     -1.779089      0.664430
  H      -3.968727     -1.316632      2.957359
  H      -2.561704     -0.497833      2.211646
  H     -10.468013     -5.648763      7.267955
  H     -10.608257     -4.912631      5.648688
  H     -11.240966     -6.546376      5.921404
  H      -9.064624     -7.372430      6.148192
  H      -8.067641     -5.300603      7.202758
  H      -7.092523     -6.273291      6.082239
  H      -7.040916     -3.752143      5.836670
  H      -8.716765     -3.800469      5.256957
  H      -8.482124     -6.298663      3.416426
  H      -9.257678     -4.765882      3.152375
  H      -8.964067     -5.664341      0.985260
  H      -7.302376     -6.179686      1.272005
  H      -7.908063     -3.860235     -0.087090
  H      -6.421737     -4.037689      0.865533
  H      -9.021955     -2.896004      2.016454
  H      -7.657846     -1.921077      1.447561
  H      -6.134693     -2.853757      2.999520
  H      -7.543640     -2.335485      3.943491
  H      -4.293089     -1.391336      9.237466
  H      -4.056545      0.053681      8.227105
  H      -2.816727     -0.388233      9.437725
  H      -2.324577     -1.098192      7.067960
  H      -2.756181     -3.226521      9.015235
  H      -1.218959     -2.431075      8.652073
  H      -1.783202     -3.237978      6.154263
  H      -0.925282     -4.281961      7.284145
  H      -1.405112     -6.384650      7.394936
  H      -3.033992     -7.072910      7.272180
  H      -2.247332     -7.012827      9.589597
  H      -1.867690     -5.297039      9.490953
  H      -4.390686     -6.491406     10.302679
  H      -4.013128     -4.771430     10.178850
  H      -5.937529     -5.230708      8.747903
  H      -5.102534     -6.571857      7.954407
  H      -4.414690     -3.586228      7.813180
  H      -5.059536     -4.595589      6.512253
  N      -4.635399     -2.920403      4.785198
  N      -5.045192     -1.908403      5.448282
  H      -4.670819     -0.976979      5.264410
  H      -5.731056     -2.000348      6.199820
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.513116404461
  N      -3.599453     -3.752178      2.015743
  C      -3.487076     -4.862690      1.057364
  C      -2.835156     -6.075687      1.704389
  N      -3.586664     -6.374602      2.955880
  C      -4.863983     -7.082699      2.670199
  C      -5.862634     -6.666235      3.733697
  N      -5.908264     -5.194935      3.786536
  Mo     -4.117598     -4.349751      3.886827
  N      -3.059185     -5.216977      5.365376
  C      -2.044806     -6.136792      4.808362
  C      -2.760618     -7.138570      3.926104
  H      -1.491900     -6.683048      5.579524
  H      -1.283774     -5.586398      4.225881
  H      -3.433458     -7.738459      4.553213
  H      -2.071634     -7.819905      3.400437
  H      -6.840553     -7.104035      3.506215
  H      -5.554061     -7.073716      4.714548
  H      -5.231820     -6.753508      1.690769
  H      -4.701937     -8.172454      2.635209
  H      -2.917065     -4.584888      0.163801
  H      -4.496862     -5.128589      0.700769
  H      -1.801066     -5.825470      1.983862
  H      -2.812847     -6.961427      1.044478
  C       1.256447     -1.635328      2.775514
  N      -0.023596     -0.961702      2.978307
  C      -0.931946     -1.693305      3.860547
  C      -1.635791     -2.872618      3.183574
  C      -2.580780     -2.641791      1.965701
  C      -1.748793     -2.582994      0.671365
  C      -2.528688     -2.172400     -0.586785
  C      -3.283898     -0.857871     -0.367425
  C      -4.177078     -0.978782      0.868539
  C      -3.332969     -1.295518      2.104000
  C     -10.401219     -5.852306      6.185246
  N      -9.137303     -6.441197      5.750620
  C      -7.964621     -5.649124      6.135814
  C      -7.754133     -4.388282      5.285966
  C      -7.262779     -4.534541      3.816923
  C      -8.314139     -5.312235      2.992144
  C      -8.041289     -5.388603      1.484401
  C      -7.532734     -4.045389      0.920787
  C      -7.921394     -2.910870      1.868664
  C      -7.176355     -3.089285      3.195990
  C      -3.484834     -0.803499      8.728031
  N      -2.916576     -1.640279      7.678127
  C      -2.161030     -2.788608      8.185967
  C      -1.909875     -3.815922      7.075590
  C      -2.984040     -4.945370      6.845029
  C      -2.503871     -6.197647      7.621096
  C      -2.615561     -6.034699      9.143830
  C      -4.044368     -5.665155      9.608369
  C      -4.979279     -5.542946      8.406689
  C      -4.417671     -4.583265      7.353363
  H       1.785510     -1.875357      3.721277
  H       1.910220     -1.003595      2.159586
  H       1.101152     -2.578304      2.230565
  H       0.137198     -0.036658      3.378009
  H      -0.403190     -2.099770      4.751643
  H      -1.686651     -0.985699      4.234859
  H      -0.904697     -3.649745      2.908396
  H      -2.295907     -3.303984      3.972558
  H      -1.214691     -3.535291      0.515389
  H      -0.975146     -1.822990      0.868450
  H      -1.825691     -2.082912     -1.429342
  H      -3.262004     -2.946471     -0.864755
  H      -3.881350     -0.608318     -1.257509
  H      -2.559821     -0.038039     -0.218113
  H      -4.754499     -0.055903      1.032791
  H      -4.903054     -1.794608      0.711590
  H      -3.973933     -1.333435      2.997747
  H      -2.589706     -0.496026      2.245758
  H     -10.437946     -5.635257      7.274042
  H     -10.585188     -4.907263      5.653364
  H     -11.227349     -6.532880      5.938429
  H      -9.060563     -7.376840      6.150452
  H      -8.031343     -5.317045      7.196069
  H      -7.076729     -6.294508      6.068967
  H      -7.013775     -3.769031      5.821688
  H      -8.690092     -3.807517      5.263208
  H      -8.499528     -6.304621      3.416993
  H      -9.256151     -4.768670      3.158300
  H      -8.983396     -5.669969      0.989246
  H      -7.326259     -6.194964      1.260501
  H      -7.923128     -3.872831     -0.092538
  H      -6.433134     -4.060022      0.846082
  H      -9.013869     -2.896747      2.015090
  H      -7.647867     -1.933992      1.440912
  H      -6.123474     -2.871561      2.984287
  H      -7.520939     -2.352814      3.935511
  H      -4.256095     -1.390116      9.254559
  H      -3.983301      0.068294      8.279156
  H      -2.756645     -0.433248      9.478244
  H      -2.289435     -1.092324      7.084249
  H      -2.745845     -3.235618      9.003670
  H      -1.194886     -2.479134      8.636143
  H      -1.789834     -3.261790      6.134603
  H      -0.946202     -4.315101      7.263151
  H      -1.447974     -6.403160      7.397494
  H      -3.082504     -7.075455      7.289873
  H      -2.291247     -6.977888      9.606697
  H      -1.893780     -5.272410      9.474515
  H      -4.428660     -6.417387     10.312541
  H      -4.033861     -4.706840     10.152445
  H      -5.967294     -5.178278      8.728176
  H      -5.140930     -6.539441      7.967016
  H      -4.427322     -3.562637      7.758198
  H      -5.086185     -4.588915      6.484800
  N      -4.620476     -2.901517      4.746791
  N      -5.018474     -1.861073      5.389574
  H      -4.628803     -0.944491      5.178840
  H      -5.681623     -1.933706      6.158482
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.518231313949
  N      -3.577007     -3.757073      2.062361
  C      -3.479209     -4.848838      1.084823
  C      -2.840446     -6.079699      1.704981
  N      -3.594342     -6.399553      2.945047
  C      -4.874384     -7.093991      2.652398
  C      -5.872629     -6.678344      3.717918
  N      -5.915471     -5.209611      3.778199
  Mo     -4.130961     -4.362700      3.907535
  N      -3.074182     -5.256174      5.359017
  C      -2.059066     -6.170398      4.799837
  C      -2.771737     -7.169280      3.910458
  H      -1.507176     -6.710335      5.576482
  H      -1.298702     -5.614987      4.221112
  H      -3.445289     -7.776019      4.529625
  H      -2.081689     -7.844063      3.378047
  H      -6.856163     -7.101999      3.486121
  H      -5.572181     -7.094620      4.697359
  H      -5.237278     -6.757391      1.673638
  H      -4.718533     -8.184446      2.610880
  H      -2.908028     -4.553994      0.198077
  H      -4.492346     -5.094446      0.722513
  H      -1.805291     -5.843717      1.992721
  H      -2.823947     -6.953186      1.029146
  C       1.259922     -1.602715      2.750471
  N      -0.016732     -0.930345      2.971733
  C      -0.907669     -1.659873      3.873678
  C      -1.613147     -2.851977      3.220702
  C      -2.574475     -2.630849      2.013223
  C      -1.758107     -2.569008      0.708220
  C      -2.553099     -2.166999     -0.541731
  C      -3.319927     -0.862461     -0.319056
  C      -4.198631     -0.985118      0.925541
  C      -3.341953     -1.295682      2.151894
  C     -10.404403     -5.839939      6.176285
  N      -9.136747     -6.430830      5.758296
  C      -7.968401     -5.630696      6.134094
  C      -7.758338     -4.380103      5.271399
  C      -7.267473     -4.540851      3.806780
  C      -8.310536     -5.331753      2.985254
  C      -8.024358     -5.423683      1.481736
  C      -7.515632     -4.086766      0.905600
  C      -7.912344     -2.942657      1.835343
  C      -7.177092     -3.107639      3.168705
  C      -3.454112     -0.820683      8.718338
  N      -2.905655     -1.653509      7.655439
  C      -2.150230     -2.805875      8.151312
  C      -1.915993     -3.841062      7.045108
  C      -2.994988     -4.966277      6.831835
  C      -2.526782     -6.216150      7.621668
  C      -2.626710     -6.029833      9.142908
  C      -4.045823     -5.628777      9.609896
  C      -4.986726     -5.511416      8.413103
  C      -4.419255     -4.581182      7.337463
  H       1.803783     -1.842191      3.687573
  H       1.903874     -0.971871      2.123913
  H       1.097451     -2.545651      2.208349
  H       0.151193     -0.002787      3.362601
  H      -0.365938     -2.053370      4.762835
  H      -1.661361     -0.954268      4.252704
  H      -0.885434     -3.632150      2.946301
  H      -2.250959     -3.282665      4.028923
  H      -1.215321     -3.515368      0.551455
  H      -0.987089     -1.804019      0.895563
  H      -1.860947     -2.073285     -1.392416
  H      -3.280286     -2.948823     -0.812960
  H      -3.926596     -0.619730     -1.204372
  H      -2.603438     -0.034185     -0.180982
  H      -4.779744     -0.065467      1.092230
  H      -4.925980     -1.802306      0.778688
  H      -3.968850     -1.333638      3.051855
  H      -2.605060     -0.488940      2.287371
  H     -10.446139     -5.600126      7.259752
  H     -10.592785     -4.907830      5.624322
  H     -11.225922     -6.529554      5.941061
  H      -9.059383     -7.359241      6.174445
  H      -8.035737     -5.286498      7.190179
  H      -7.079247     -6.274928      6.079776
  H      -7.022658     -3.748459      5.798427
  H      -8.693326     -3.798024      5.243409
  H      -8.505102     -6.316901      3.422492
  H      -9.254630     -4.787218      3.139234
  H      -8.961005     -5.715487      0.982419
  H      -7.306830     -6.231061      1.270962
  H      -7.897196     -3.928732     -0.113246
  H      -6.414943     -4.098693      0.836421
  H      -9.005784     -2.926061      1.972722
  H      -7.638207     -1.969576      1.400335
  H      -6.124703     -2.883752      2.962886
  H      -7.524421     -2.362919      3.898860
  H      -4.224626     -1.399452      9.253211
  H      -3.948245      0.059752      8.283165
  H      -2.712641     -0.465261      9.462182
  H      -2.289957     -1.101790      7.053826
  H      -2.728303     -3.243011      8.978408
  H      -1.175662     -2.507835      8.590820
  H      -1.800573     -3.294313      6.099268
  H      -0.951691     -4.339945      7.228026
  H      -1.475955     -6.440820      7.394889
  H      -3.118810     -7.090664      7.307434
  H      -2.313414     -6.969770      9.619517
  H      -1.889859     -5.276862      9.458970
  H      -4.437068     -6.361613     10.329978
  H      -4.015979     -4.662642     10.138677
  H      -5.969143     -5.130563      8.730946
  H      -5.164579     -6.513310      7.992698
  H      -4.411661     -3.550128      7.716789
  H      -5.097337     -4.589801      6.476803
  N      -4.606376     -2.872906      4.743356
  N      -4.984834     -1.811736      5.374080
  H      -4.574626     -0.909036      5.144623
  H      -5.629400     -1.873364      6.158602
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.521574293956
  N      -3.549293     -3.778968      2.088006
  C      -3.451769     -4.859590      1.099645
  C      -2.823005     -6.097469      1.710971
  N      -3.586367     -6.429566      2.938438
  C      -4.865284     -7.120271      2.637328
  C      -5.874050     -6.703493      3.694153
  N      -5.921947     -5.235144      3.752893
  Mo     -4.146894     -4.382249      3.909963
  N      -3.089896     -5.280118      5.353174
  C      -2.066859     -6.188048      4.803702
  C      -2.768140     -7.192167      3.911240
  H      -1.518846     -6.717875      5.590437
  H      -1.305514     -5.629730      4.228536
  H      -3.442431     -7.803611      4.525070
  H      -2.069335     -7.862215      3.383928
  H      -6.856896     -7.125148      3.456432
  H      -5.580894     -7.120327      4.675587
  H      -5.219749     -6.786534      1.654418
  H      -4.711207     -8.211431      2.599734
  H      -2.874050     -4.557185      0.220536
  H      -4.463825     -5.097311      0.728023
  H      -1.789588     -5.866934      2.009892
  H      -2.802929     -6.962985      1.024918
  C       1.251126     -1.544109      2.736225
  N      -0.030830     -0.883219      2.963238
  C      -0.908263     -1.616793      3.873853
  C      -1.603354     -2.827461      3.243205
  C      -2.570482     -2.628992      2.037312
  C      -1.754203     -2.556494      0.730279
  C      -2.550850     -2.167315     -0.522508
  C      -3.341280     -0.877403     -0.304488
  C      -4.219872     -1.010829      0.938259
  C      -3.361688     -1.308147      2.165775
  C     -10.390949     -5.820174      6.187695
  N      -9.131044     -6.423745      5.764389
  C      -7.952777     -5.632719      6.125703
  C      -7.740902     -4.385284      5.260390
  C      -7.270806     -4.553823      3.791631
  C      -8.331809     -5.331270      2.978459
  C      -8.058607     -5.426720      1.473138
  C      -7.536192     -4.097353      0.892414
  C      -7.908355     -2.947301      1.824283
  C      -7.167253     -3.123998      3.152880
  C      -3.397346     -0.840726      8.751010
  N      -2.864967     -1.665964      7.674229
  C      -2.125619     -2.835460      8.151194
  C      -1.915384     -3.863894      7.034370
  C      -3.008770     -4.974919      6.823061
  C      -2.563077     -6.227515      7.623157
  C      -2.657655     -6.028652      9.143433
  C      -4.066980     -5.594074      9.608868
  C      -5.007737     -5.471349      8.413175
  C      -4.427444     -4.565325      7.323982
  H       1.801134     -1.779708      3.670876
  H       1.887121     -0.906936      2.107580
  H       1.095538     -2.488180      2.193611
  H       0.132107      0.047507      3.349146
  H      -0.357965     -1.991819      4.766215
  H      -1.669696     -0.917228      4.249093
  H      -0.869491     -3.604547      2.975273
  H      -2.219873     -3.256102      4.065615
  H      -1.193607     -3.493157      0.577683
  H      -0.994815     -1.779883      0.917852
  H      -1.857951     -2.062360     -1.371531
  H      -3.263301     -2.961053     -0.798686
  H      -3.948658     -0.645567     -1.192487
  H      -2.640386     -0.035369     -0.166829
  H      -4.811951     -0.097518      1.102230
  H      -4.940630     -1.834391      0.792738
  H      -3.986789     -1.349280      3.065388
  H      -2.637561     -0.489104      2.300768
  H     -10.421188     -5.568594      7.269049
  H     -10.578990     -4.892703      5.627349
  H     -11.218934     -6.507161      5.967216
  H      -9.057985     -7.350448      6.185466
  H      -8.004337     -5.287484      7.182782
  H      -7.069474     -6.285263      6.063094
  H      -6.993859     -3.755584      5.776296
  H      -8.669817     -3.792300      5.244441
  H      -8.543641     -6.311079      3.420242
  H      -9.266914     -4.771845      3.138054
  H      -9.002803     -5.706492      0.980674
  H      -7.355092     -6.244507      1.255273
  H      -7.922822     -3.935616     -0.124227
  H      -6.436373     -4.123758      0.812590
  H      -9.000772     -2.913319      1.968459
  H      -7.623518     -1.977495      1.388389
  H      -6.113443     -2.907673      2.944283
  H      -7.500419     -2.374813      3.885942
  H      -4.180247     -1.411601      9.277200
  H      -3.871994      0.058000      8.331351
  H      -2.647977     -0.515369      9.500962
  H      -2.247300     -1.111462      7.076065
  H      -2.705022     -3.269857      8.979026
  H      -1.142390     -2.561181      8.587685
  H      -1.798502     -3.311371      6.092350
  H      -0.954708     -4.374246      7.206754
  H      -1.516962     -6.474877      7.396755
  H      -3.172351     -7.092916      7.316406
  H      -2.362699     -6.970542      9.628282
  H      -1.904146     -5.289469      9.453456
  H      -4.471532     -6.311240     10.337627
  H      -4.016534     -4.623775     10.128985
  H      -5.984711     -5.073040      8.726657
  H      -5.202439     -6.475145      8.003903
  H      -4.403818     -3.527978      7.685323
  H      -5.110177     -4.572768      6.467392
  N      -4.615889     -2.868138      4.714538
  N      -4.990467     -1.796046      5.328734
  H      -4.570163     -0.900838      5.085983
  H      -5.611618     -1.856332      6.132906
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.527572623640
  N      -3.525268     -3.783010      2.126197
  C      -3.444924     -4.845678      1.118191
  C      -2.834275     -6.099572      1.711919
  N      -3.601962     -6.441353      2.931115
  C      -4.885237     -7.119608      2.626629
  C      -5.896541     -6.700445      3.680646
  N      -5.937995     -5.232832      3.742195
  Mo     -4.164666     -4.387764      3.924711
  N      -3.105739     -5.302572      5.353267
  C      -2.082547     -6.206292      4.800109
  C      -2.785914     -7.206347      3.903064
  H      -1.536481     -6.737287      5.587116
  H      -1.320631     -5.646496      4.226866
  H      -3.460270     -7.820925      4.513751
  H      -2.085736     -7.873995      3.374103
  H      -6.882013     -7.113817      3.435862
  H      -5.611117     -7.123762      4.661469
  H      -5.234490     -6.781999      1.642964
  H      -4.741661     -8.212338      2.587926
  H      -2.861771     -4.537878      0.244812
  H      -4.460338     -5.063967      0.742688
  H      -1.798852     -5.885520      2.015545
  H      -2.822848     -6.952823      1.010352
  C       1.257606     -1.510546      2.720387
  N      -0.022476     -0.849053      2.957489
  C      -0.890031     -1.578585      3.879653
  C      -1.587311     -2.801409      3.273464
  C      -2.561622     -2.619153      2.070797
  C      -1.747745     -2.545314      0.760611
  C      -2.545376     -2.169007     -0.495161
  C      -3.351969     -0.888380     -0.284966
  C      -4.228687     -1.024299      0.958319
  C      -3.367298     -1.307122      2.186722
  C     -10.388507     -5.826173      6.176966
  N      -9.118262     -6.419133      5.770048
  C      -7.952606     -5.606986      6.122330
  C      -7.755983     -4.367619      5.243242
  C      -7.286595     -4.548957      3.776706
  C      -8.338671     -5.344059      2.971071
  C      -8.054116     -5.458539      1.469199
  C      -7.539482     -4.133186      0.872008
  C      -7.925109     -2.972592      1.784812
  C      -7.190453     -3.127201      3.119454
  C      -3.356735     -0.850743      8.750246
  N      -2.841158     -1.680178      7.667965
  C      -2.104049     -2.854034      8.138159
  C      -1.912377     -3.884151      7.019234
  C      -3.012791     -4.988367      6.821075
  C      -2.578560     -6.241952      7.626888
  C      -2.659542     -6.036379      9.146896
  C      -4.057955     -5.576261      9.620244
  C      -5.006633     -5.449761      8.431559
  C      -4.425273     -4.562637      7.327497
  H       1.813706     -1.747692      3.651020
  H       1.889535     -0.872430      2.088668
  H       1.098229     -2.453854      2.177598
  H       0.145721      0.082969      3.337746
  H      -0.330950     -1.940030      4.772705
  H      -1.652004     -0.878702      4.253633
  H      -0.852527     -3.578892      3.007355
  H      -2.183125     -3.225594      4.111723
  H      -1.177058     -3.476809      0.613369
  H      -0.995241     -1.761472      0.945036
  H      -1.851891     -2.059258     -1.343140
  H      -3.247679     -2.971376     -0.772460
  H      -3.960650     -0.668220     -1.175058
  H      -2.662698     -0.036107     -0.151547
  H      -4.825940     -0.113506      1.118169
  H      -4.946841     -1.851426      0.818492
  H      -3.990838     -1.344986      3.086461
  H      -2.651526     -0.479719      2.315947
  H     -10.424886     -5.550266      7.252158
  H     -10.589973     -4.915205      5.594677
  H     -11.204493     -6.531620      5.970893
  H      -9.032857     -7.336946      6.207655
  H      -8.009351     -5.250857      7.175699
  H      -7.060362     -6.248391      6.067881
  H      -7.016676     -3.722135      5.749693
  H      -8.690640     -3.783560      5.222703
  H      -8.547903     -6.318205      3.427702
  H      -9.278404     -4.788279      3.116028
  H      -8.991749     -5.754789      0.973849
  H      -7.341631     -6.272936      1.267547
  H      -7.921043     -3.990530     -0.149428
  H      -6.438747     -4.149909      0.797831
  H      -9.018606     -2.942872      1.921637
  H      -7.643825     -2.006838      1.337786
  H      -6.137598     -2.901693      2.916338
  H      -7.533281     -2.370350      3.840224
  H      -4.142850     -1.412418      9.281463
  H      -3.821034      0.055585      8.335939
  H      -2.597035     -0.538745      9.495425
  H      -2.229438     -1.127149      7.062890
  H      -2.677027     -3.282606      8.973154
  H      -1.114097     -2.587052      8.563890
  H      -1.805512     -3.329951      6.077007
  H      -0.950493     -4.397502      7.177030
  H      -1.538015     -6.506674      7.394347
  H      -3.203126     -7.099366      7.328578
  H      -2.376834     -6.980746      9.634184
  H      -1.891240     -5.309214      9.449048
  H      -4.468027     -6.281387     10.357679
  H      -3.988226     -4.603554     10.133759
  H      -5.977334     -5.039008      8.748205
  H      -5.216455     -6.454581      8.031824
  H      -4.389975     -3.520501      7.673627
  H      -5.116944     -4.573290      6.477818
  N      -4.618904     -2.866021      4.720444
  N      -4.985921     -1.792300      5.336083
  H      -4.555779     -0.901203      5.094834
  H      -5.571826     -1.862190      6.165659
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.529097033632
  N      -3.522696     -3.781266      2.136152
  C      -3.450085     -4.837465      1.122227
  C      -2.843371     -6.095389      1.710015
  N      -3.609992     -6.439940      2.927996
  C      -4.894145     -7.116278      2.625983
  C      -5.905000     -6.695020      3.679408
  N      -5.945486     -5.228440      3.734858
  Mo     -4.172652     -4.388419      3.926393
  N      -3.114799     -5.306613      5.352449
  C      -2.088891     -6.203099      4.795888
  C      -2.791667     -7.203480      3.898576
  H      -1.540025     -6.733922      5.580940
  H      -1.330053     -5.639410      4.222264
  H      -3.463679     -7.820367      4.509596
  H      -2.089989     -7.868847      3.368547
  H      -6.890882     -7.108376      3.434371
  H      -5.620213     -7.116245      4.661323
  H      -5.243753     -6.779843      1.641930
  H      -4.753223     -8.209476      2.589246
  H      -2.866905     -4.528695      0.249144
  H      -4.467360     -5.050250      0.748134
  H      -1.806943     -5.885618      2.012995
  H      -2.835235     -6.944728      1.003582
  C       1.254833     -1.506589      2.719055
  N      -0.023092     -0.842601      2.961813
  C      -0.889272     -1.571796      3.885154
  C      -1.589280     -2.795436      3.283019
  C      -2.565073     -2.613815      2.081857
  C      -1.751856     -2.535065      0.771101
  C      -2.550609     -2.160601     -0.484442
  C      -3.364310     -0.884619     -0.273252
  C      -4.239676     -1.025604      0.970459
  C      -3.376302     -1.305699      2.198163
  C     -10.376054     -5.828754      6.177595
  N      -9.094983     -6.408341      5.785434
  C      -7.943956     -5.570130      6.123064
  C      -7.765664     -4.344061      5.221941
  C      -7.293497     -4.544733      3.758825
  C      -8.338761     -5.356531      2.962106
  C      -8.045114     -5.493668      1.463699
  C      -7.534391     -4.175194      0.847373
  C      -7.929340     -3.001779      1.739609
  C      -7.200422     -3.132809      3.079801
  C      -3.310227     -0.860898      8.787755
  N      -2.820245     -1.688740      7.692099
  C      -2.083847     -2.870625      8.143558
  C      -1.911052     -3.891931      7.013319
  C      -3.017874     -4.989843      6.819283
  C      -2.592466     -6.245646      7.626787
  C      -2.670229     -6.039435      9.146777
  C      -4.063848     -5.566295      9.621515
  C      -5.013687     -5.434099      8.434355
  C      -4.427604     -4.554682      7.326521
  H       1.812110     -1.749134      3.647626
  H       1.887107     -0.867179      2.088956
  H       1.091936     -2.447210      2.172588
  H       0.149029      0.088193      3.343261
  H      -0.328167     -1.932417      4.777475
  H      -1.650310     -0.871447      4.260380
  H      -0.854910     -3.572839      3.014787
  H      -2.179189     -3.220346      4.124175
  H      -1.177297     -3.464100      0.622638
  H      -1.002385     -1.748666      0.956668
  H      -1.857163     -2.045966     -1.331857
  H      -3.248574     -2.966062     -0.764016
  H      -3.974293     -0.667286     -1.163199
  H      -2.680151     -0.028251     -0.139538
  H      -4.839249     -0.116489      1.131696
  H      -4.956291     -1.854519      0.830960
  H      -3.999409     -1.346080      3.097950
  H      -2.664203     -0.475129      2.327553
  H     -10.418406     -5.528747      7.246126
  H     -10.592814     -4.935259      5.574043
  H     -11.178986     -6.553377      5.987337
  H      -8.994056     -7.315029      6.242440
  H      -8.007584     -5.196088      7.169893
  H      -7.041231     -6.197815      6.080806
  H      -7.035486     -3.679737      5.716416
  H      -8.707975     -3.772718      5.191735
  H      -8.545594     -6.324219      3.433944
  H      -9.281654     -4.802627      3.092902
  H      -8.978099     -5.803441      0.967811
  H      -7.326680     -6.307132      1.279372
  H      -7.912072     -4.051290     -0.177985
  H      -6.433018     -4.186623      0.777997
  H      -9.023651     -2.973854      1.870567
  H      -7.649324     -2.042145      1.278736
  H      -6.147557     -2.905720      2.878913
  H      -7.549747     -2.365913      3.786718
  H      -4.092243     -1.418460      9.329296
  H      -3.772121      0.052480      8.386528
  H      -2.534695     -0.561163      9.521608
  H      -2.215223     -1.136088      7.080174
  H      -2.648205     -3.302819      8.982482
  H      -1.087131     -2.612396      8.558808
  H      -1.813936     -3.329339      6.074954
  H      -0.948878     -4.410142      7.153445
  H      -1.554477     -6.519482      7.393151
  H      -3.224763     -7.097872      7.329717
  H      -2.395895     -6.986290      9.634049
  H      -1.894818     -5.319441      9.448150
  H      -4.479069     -6.266483     10.360853
  H      -3.984673     -4.593466     10.133558
  H      -5.980718     -5.015341      8.751800
  H      -5.232744     -6.437995      8.036746
  H      -4.385837     -3.511443      7.668399
  H      -5.120666     -4.564377      6.477930
  N      -4.625292     -2.866767      4.723424
  N      -4.991899     -1.795244      5.341331
  H      -4.566668     -0.903932      5.091459
  H      -5.510697     -1.876487      6.213790
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.522776870660
  N      -3.490970     -3.776433      2.097195
  C      -3.396710     -4.868593      1.074684
  C      -2.803276     -6.139253      1.689759
  N      -3.592947     -6.481209      2.919999
  C      -4.888794     -7.174766      2.610454
  C      -5.923227     -6.748027      3.663411
  N      -5.976235     -5.242727      3.729486
  Mo     -4.184465     -4.365440      3.919873
  N      -3.119323     -5.309139      5.375226
  C      -2.071790     -6.243823      4.832585
  C      -2.775095     -7.248428      3.917330
  H      -1.539120     -6.778800      5.627946
  H      -1.298969     -5.690275      4.268568
  H      -3.460790     -7.857041      4.520723
  H      -2.069618     -7.920772      3.402087
  H      -6.899303     -7.169911      3.418682
  H      -5.635210     -7.166328      4.645492
  H      -5.228445     -6.847477      1.620813
  H      -4.741821     -8.267444      2.583082
  H      -2.798709     -4.570172      0.209683
  H      -4.406867     -5.084549      0.686536
  H      -1.771298     -5.928498      2.006667
  H      -2.786907     -6.994851      0.991608
  C       1.286981     -1.414765      2.741068
  N      -0.003267     -0.767299      2.955942
  C      -0.876849     -1.500409      3.865796
  C      -1.553194     -2.735735      3.264682
  C      -2.518894     -2.589327      2.036403
  C      -1.685864     -2.528261      0.738374
  C      -2.467646     -2.182008     -0.536246
  C      -3.296659     -0.911297     -0.361238
  C      -4.191107     -1.039499      0.870648
  C      -3.343947     -1.285375      2.118260
  C     -10.373262     -5.901784      6.219847
  N      -9.100359     -6.466616      5.782956
  C      -7.944191     -5.633445      6.113577
  C      -7.783833     -4.383637      5.243765
  C      -7.343328     -4.549858      3.767595
  C      -8.419901     -5.321661      2.963137
  C      -8.157554     -5.416954      1.453306
  C      -7.637880     -4.087077      0.866110
  C      -8.001363     -2.942170      1.803156
  C      -7.252806     -3.119797      3.125716
  C      -3.291675     -0.854256      8.761892
  N      -2.794021     -1.705925      7.688857
  C      -2.073305     -2.886452      8.171023
  C      -1.906235     -3.915500      7.049989
  C      -3.023911     -4.998800      6.856031
  C      -2.618487     -6.266094      7.653509
  C      -2.691113     -6.072083      9.175216
  C      -4.075128     -5.579394      9.657477
  C      -5.026857     -5.418817      8.475557
  C      -4.428074     -4.540967      7.374101
  H       1.828514     -1.646440      3.681343
  H       1.922854     -0.769476      2.121463
  H       1.147521     -2.358940      2.195407
  H       0.145901      0.166455      3.339443
  H      -0.329060     -1.848260      4.770707
  H      -1.652318     -0.805228      4.220594
  H      -0.808587     -3.509539      3.016839
  H      -2.157225     -3.157537      4.117181
  H      -1.102823     -3.454980      0.614981
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  H      -1.761190     -2.076183     -1.373508
  H      -3.154064     -2.996411     -0.812919
  H      -3.893849     -0.717528     -1.264599
  H      -2.624175     -0.045766     -0.231657
  H      -4.802893     -0.134947      1.005623
  H      -4.896114     -1.880925      0.734052
  H      -3.981448     -1.316029      3.009121
  H      -2.642769     -0.444877      2.243533
  H     -10.390443     -5.627586      7.295485
  H     -10.607371     -4.995361      5.643549
  H     -11.178203     -6.624279      6.032232
  H      -8.983127     -7.383338      6.216060
  H      -7.982978     -5.286341      7.170346
  H      -7.042967     -6.258278      6.032378
  H      -7.038786     -3.737957      5.743636
  H      -8.722560     -3.807249      5.248079
  H      -8.636248     -6.297257      3.408674
  H      -9.350614     -4.755582      3.126018
  H      -9.104606     -5.694776      0.966304
  H      -7.458772     -6.235128      1.229918
  H      -8.034599     -3.925371     -0.146200
  H      -6.538718     -4.106988      0.773757
  H      -9.091876     -2.910415      1.955001
  H      -7.720769     -1.970888      1.368985
  H      -6.199390     -2.891494      2.915653
  H      -7.588018     -2.373104      3.860766
  H      -4.086654     -1.395553      9.299293
  H      -3.739511      0.054761      8.337071
  H      -2.525694     -0.547229      9.502018
  H      -2.171612     -1.172026      7.071894
  H      -2.649122     -3.302722      9.009600
  H      -1.079037     -2.631114      8.592491
  H      -1.800855     -3.353621      6.113015
  H      -0.952688     -4.447268      7.190439
  H      -1.585521     -6.554708      7.416466
  H      -3.264604     -7.104663      7.349195
  H      -2.431914     -7.028024      9.652341
  H      -1.904060     -5.368368      9.481900
  H      -4.500474     -6.278220     10.391549
  H      -3.976770     -4.612946     10.177245
  H      -5.983519     -4.984008      8.801375
  H      -5.268422     -6.413690      8.067663
  H      -4.363468     -3.500029      7.724617
  H      -5.128819     -4.532411      6.533302
  N      -4.655920     -2.835660      4.711675
  N      -5.042775     -1.743819      5.333274
  H      -4.621082     -0.849530      5.085768
  H      -5.567035     -1.819826      6.202772
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.524778895514
  N      -3.486950     -3.778836      2.098845
  C      -3.396628     -4.868789      1.076101
  C      -2.806761     -6.139846      1.691605
  N      -3.597405     -6.479027      2.920422
  C      -4.893105     -7.170364      2.610692
  C      -5.927792     -6.740540      3.660692
  N      -5.979155     -5.236771      3.723054
  Mo     -4.187643     -4.363315      3.917269
  N      -3.125652     -5.305160      5.374387
  C      -2.077954     -6.237887      4.833085
  C      -2.780846     -7.243740      3.919434
  H      -1.545774     -6.772189      5.629098
  H      -1.305155     -5.684598      4.268816
  H      -3.466662     -7.851422      4.523698
  H      -2.074678     -7.916914      3.406133
  H      -6.904281     -7.162058      3.415414
  H      -5.641256     -7.157162      4.643888
  H      -5.230968     -6.844534      1.619834
  H      -4.748531     -8.263438      2.586030
  H      -2.797012     -4.572239      0.211447
  H      -4.407465     -5.082044      0.687946
  H      -1.774348     -5.931617      2.008639
  H      -2.792394     -6.995051      0.992897
  C       1.289155     -1.421768      2.731591
  N       0.000866     -0.769627      2.945139
  C      -0.874257     -1.496925      3.858193
  C      -1.552990     -2.734242      3.263508
  C      -2.518271     -2.590865      2.035532
  C      -1.684416     -2.532014      0.737723
  C      -2.464024     -2.186432     -0.538429
  C      -3.294041     -0.915920     -0.365804
  C      -4.189920     -1.043339      0.865115
  C      -3.344183     -1.287483      2.114043
  C     -10.349779     -5.935034      6.222512
  N      -9.068790     -6.482950      5.787450
  C      -7.924736     -5.632124      6.115028
  C      -7.783082     -4.381742      5.242897
  C      -7.345289     -4.545123      3.765722
  C      -8.421719     -5.317553      2.962491
  C      -8.160008     -5.412208      1.452536
  C      -7.641270     -4.081918      0.865301
  C      -8.004174     -2.936541      1.802503
  C      -7.256207     -3.114368      3.125500
  C      -3.284629     -0.853131      8.785798
  N      -2.803858     -1.705102      7.704875
  C      -2.079271     -2.887628      8.176963
  C      -1.916224     -3.911227      7.049933
  C      -3.033174     -4.994434      6.854910
  C      -2.631283     -6.262911      7.652679
  C      -2.707508     -6.072060      9.174533
  C      -4.091352     -5.576299      9.654217
  C      -5.040515     -5.412374      8.470622
  C      -4.437971     -4.535455      7.370335
  H       1.829721     -1.653332      3.672521
  H       1.927200     -0.779526      2.110964
  H       1.146803     -2.366634      2.187741
  H       0.153494      0.165098      3.324935
  H      -0.326950     -1.841213      4.764910
  H      -1.648720     -0.798751      4.209547
  H      -0.808951     -3.509275      3.017212
  H      -2.154463     -3.153009      4.117913
  H      -1.102098     -3.459520      0.615890
  H      -0.943995     -1.736783      0.921624
  H      -1.755876     -2.080563     -1.374324
  H      -3.149574     -3.001200     -0.816558
  H      -3.890227     -0.723602     -1.270208
  H      -2.622510     -0.049587     -0.236214
  H      -4.801420     -0.138285      0.998654
  H      -4.895164     -1.884417      0.728674
  H      -3.983022     -1.316954      3.004042
  H      -2.643634     -0.446350      2.239029
  H     -10.370078     -5.655378      7.296747
  H     -10.597893     -5.035300      5.641479
  H     -11.143814     -6.670731      6.039518
  H      -8.937639     -7.396112      6.224093
  H      -7.967028     -5.284013      7.171400
  H      -7.014619     -6.243994      6.033323
  H      -7.043960     -3.727128      5.738892
  H      -8.728376     -3.816058      5.249881
  H      -8.636342     -6.293680      3.408306
  H      -9.352846     -4.752254      3.125781
  H      -9.106997     -5.690667      0.965690
  H      -7.460449     -6.229795      1.228673
  H      -8.038735     -3.920493     -0.146818
  H      -6.542140     -4.101554      0.772073
  H      -9.094773     -2.903952      1.954101
  H      -7.722808     -1.965442      1.368276
  H      -6.202654     -2.884742      2.917396
  H      -7.593065     -2.368637      3.860789
  H      -4.073578     -1.392433      9.333921
  H      -3.734804      0.058066      8.368149
  H      -2.507236     -0.549882      9.515587
  H      -2.188170     -1.171229      7.081525
  H      -2.649832     -3.308167      9.017000
  H      -1.082844     -2.633006      8.593771
  H      -1.816343     -3.343925      6.115503
  H      -0.961029     -4.442343      7.182414
  H      -1.598314     -6.553231      7.417605
  H      -3.278288     -7.099820      7.345433
  H      -2.452653     -7.029938      9.650195
  H      -1.919051     -5.371519      9.485040
  H      -4.520135     -6.274648     10.386845
  H      -3.991561     -4.610577     10.175224
  H      -5.996691     -4.975437      8.795130
  H      -5.284277     -6.406243      8.061375
  H      -4.372847     -3.494540      7.720983
  H      -5.136854     -4.526402      6.527941
  N      -4.657914     -2.831955      4.706498
  N      -5.044276     -1.740468      5.326772
  H      -4.598987     -0.855819      5.085017
  H      -5.480315     -1.826725      6.243160
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.526665516961
  N      -3.483432     -3.781091      2.100939
  C      -3.397230     -4.868821      1.077705
  C      -2.810664     -6.140462      1.693197
  N      -3.601862     -6.477180      2.920915
  C      -4.897554     -7.166415      2.611402
  C      -5.932255     -6.733575      3.658858
  N      -5.981965     -5.231174      3.717633
  Mo     -4.190575     -4.361483      3.915361
  N      -3.131297     -5.301814      5.373752
  C      -2.083456     -6.232586      4.833315
  C      -2.786171     -7.239608      3.921249
  H      -1.551447     -6.766259      5.629749
  H      -1.310905     -5.679409      4.268632
  H      -3.471915     -7.846486      4.526466
  H      -2.079478     -7.913495      3.409522
  H      -6.909171     -7.154690      3.413258
  H      -5.646996     -7.148596      4.643071
  H      -5.233945     -6.842009      1.619465
  H      -4.755292     -8.259860      2.589293
  H      -2.796353     -4.573921      0.213261
  H      -4.408835     -5.079344      0.689806
  H      -1.777725     -5.934766      2.010054
  H      -2.798477     -6.995191      0.993833
  C       1.291239     -1.428467      2.722227
  N       0.004890     -0.771899      2.934860
  C      -0.871468     -1.493744      3.851070
  C      -1.552650     -2.732827      3.262517
  C      -2.518009     -2.592182      2.035165
  C      -1.683851     -2.535150      0.737273
  C      -2.461927     -2.190136     -0.539982
  C      -3.292992     -0.919952     -0.369138
  C      -4.189729     -1.046857      0.861202
  C      -3.344825     -1.289429      2.111003
  C     -10.328553     -5.964099      6.223233
  N      -9.039804     -6.496311      5.791361
  C      -7.907636     -5.628883      6.116536
  C      -7.782885     -4.378662      5.241720
  C      -7.347142     -4.540331      3.763866
  C      -8.423476     -5.313417      2.961845
  C      -8.161859     -5.408517      1.451930
  C      -7.643358     -4.078364      0.864067
  C      -8.005750     -2.931923      1.800620
  C      -7.258886     -3.109330      3.124420
  C      -3.281623     -0.853166      8.808243
  N      -2.816113     -1.704842      7.719996
  C      -2.086358     -2.888289      8.182433
  C      -1.926108     -3.906507      7.049758
  C      -3.041383     -4.990618      6.853995
  C      -2.641575     -6.259805      7.651999
  C      -2.720806     -6.071819      9.173982
  C      -4.104662     -5.574084      9.651668
  C      -5.051952     -5.407883      8.466830
  C      -4.446927     -4.531533      7.367329
  H       1.831083     -1.660054      3.663632
  H       1.931220     -0.789068      2.100584
  H       1.146017     -2.373901      2.180008
  H       0.160904      0.163678      3.311196
  H      -0.324409     -1.834761      4.759314
  H      -1.644853     -0.792759      4.199417
  H      -0.809241     -3.508998      3.017347
  H      -2.151414     -3.148848      4.118915
  H      -1.102139     -3.463297      0.616589
  H      -0.942942     -1.740332      0.921003
  H      -1.752511     -2.084029     -1.374831
  H      -3.146644     -3.005300     -0.819337
  H      -3.888600     -0.728981     -1.274271
  H      -2.622423     -0.052794     -0.239721
  H      -4.801002     -0.141419      0.993732
  H      -4.895171     -1.887662      0.725084
  H      -3.984561     -1.317936      3.000443
  H      -2.644905     -0.447644      2.235534
  H     -10.352867     -5.678669      7.295914
  H     -10.589156     -5.071237      5.636974
  H     -11.112008     -6.712113      6.044379
  H      -8.896063     -7.405662      6.232000
  H      -7.954041     -5.279329      7.172315
  H      -6.989281     -6.228472      6.035333
  H      -7.049552     -3.715503      5.734052
  H      -8.734131     -3.822941      5.250504
  H      -8.637067     -6.289655      3.408449
  H      -9.354813     -4.748351      3.124820
  H      -9.108701     -5.687553      0.965057
  H      -7.461775     -6.225920      1.228371
  H      -8.041097     -3.917670     -0.148112
  H      -6.544234     -4.098136      0.770431
  H      -9.096474     -2.898194      1.951561
  H      -7.723266     -1.961319      1.365885
  H      -6.205097     -2.878762      2.918431
  H      -7.597399     -2.364034      3.859396
  H      -4.063953     -1.391552      9.366588
  H      -3.735116      0.059520      8.397476
  H      -2.493801     -0.552539      9.527927
  H      -2.207614     -1.170255      7.090522
  H      -2.651328     -3.313549      9.023872
  H      -1.088191     -2.633080      8.594715
  H      -1.832110     -3.334012      6.117767
  H      -0.968859     -4.435994      7.174604
  H      -1.608466     -6.550953      7.418452
  H      -3.288860     -7.095672      7.342286
  H      -2.469203     -7.031281      9.648255
  H      -1.931425     -5.373708      9.487763
  H      -4.535900     -6.272167     10.383197
  H      -4.004037     -4.608897     10.173650
  H      -6.007874     -4.969621      8.790386
  H      -5.297174     -6.401026      8.056520
  H      -4.381890     -3.490559      7.718009
  H      -5.144377     -4.522556      6.523695
  N      -4.659289     -2.828786      4.702202
  N      -5.044968     -1.737450      5.321535
  H      -4.569789     -0.866925      5.084187
  H      -5.384921     -1.834464      6.277117
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.528648982982
  N      -3.478152     -3.784809      2.105564
  C      -3.399032     -4.869187      1.080973
  C      -2.816800     -6.142488      1.694531
  N      -3.607144     -6.476464      2.921743
  C      -4.903685     -7.162109      2.614144
  C      -5.936875     -6.724982      3.659760
  N      -5.983245     -5.224310      3.714559
  Mo     -4.191292     -4.360691      3.915293
  N      -3.134322     -5.300553      5.372895
  C      -2.087263     -6.228948      4.831873
  C      -2.791373     -7.236847      3.922215
  H      -1.554629     -6.762184      5.628023
  H      -1.315632     -5.675839      4.265926
  H      -3.476422     -7.842770      4.529247
  H      -2.085053     -7.911644      3.411072
  H      -6.914928     -7.144569      3.414648
  H      -5.652710     -7.138519      4.644858
  H      -5.239209     -6.839042      1.621352
  H      -4.765040     -8.256086      2.594718
  H      -2.797588     -4.575977      0.216278
  H      -4.412208     -5.075199      0.694487
  H      -1.782612     -5.941005      2.009890
  H      -2.808953     -6.996185      0.993819
  C       1.296825     -1.439942      2.706208
  N       0.013470     -0.777527      2.919885
  C      -0.863126     -1.492584      3.841261
  C      -1.548784     -2.733265      3.260837
  C      -2.516496     -2.594814      2.036146
  C      -1.684417     -2.539146      0.736614
  C      -2.462974     -2.193542     -0.540206
  C      -3.294649     -0.923694     -0.368867
  C      -4.190126     -1.050672      0.862356
  C      -3.343930     -1.292687      2.111336
  C     -10.307080     -5.983530      6.221746
  N      -9.010345     -6.501917      5.796756
  C      -7.890075     -5.618605      6.120669
  C      -7.780112     -4.369776      5.242098
  C      -7.346308     -4.532145      3.763951
  C      -8.423987     -5.304681      2.963962
  C      -8.162334     -5.402916      1.454343
  C      -7.641048     -4.074867      0.864221
  C      -8.000703     -2.925219      1.798426
  C      -7.255989     -3.101885      3.123717
  C      -3.308351     -0.857565      8.828119
  N      -2.852769     -1.706553      7.733045
  C      -2.107297     -2.884110      8.186409
  C      -1.941328     -3.896361      7.048812
  C      -3.047374     -4.988862      6.852775
  C      -2.641342     -6.256380      7.650491
  C      -2.723394     -6.072082      9.172697
  C      -4.109684     -5.580387      9.649603
  C      -5.057105     -5.417567      8.464375
  C      -4.455936     -4.538190      7.365056
  H       1.837247     -1.671911      3.647260
  H       1.938397     -0.804201      2.082370
  H       1.146885     -2.385908      2.166067
  H       0.174605      0.158944      3.291861
  H      -0.315048     -1.830155      4.750348
  H      -1.634254     -0.787937      4.187472
  H      -0.806963     -3.511088      3.015431
  H      -2.142890     -3.146045      4.120530
  H      -1.103807     -3.468051      0.615543
  H      -0.942385     -1.745133      0.919360
  H      -1.753596     -2.086639     -1.375058
  H      -3.147402     -3.008774     -0.820459
  H      -3.891200     -0.733389     -1.273588
  H      -2.624722     -0.055854     -0.240246
  H      -4.800651     -0.144739      0.995569
  H      -4.896303     -1.890774      0.727281
  H      -3.982969     -1.320473      3.001351
  H      -2.644270     -0.450434      2.234621
  H     -10.337563     -5.690394      7.292241
  H     -10.577910     -5.098573      5.628060
  H     -11.080126     -6.743275      6.046795
  H      -8.856079     -7.406771      6.243063
  H      -7.941926     -5.266660      7.175450
  H      -6.963965     -6.206519      6.041908
  H      -7.052160     -3.698164      5.730185
  H      -8.736554     -3.822925      5.251722
  H      -8.638858     -6.279915      3.412754
  H      -9.354302     -4.737487      3.125584
  H      -9.109500     -5.681205      0.967581
  H      -7.463411     -6.221948      1.232353
  H      -8.038407     -3.915466     -0.148373
  H      -6.541987     -4.097424      0.770462
  H      -9.091550     -2.887715      1.948165
  H      -7.714818     -1.956324      1.361962
  H      -6.201469     -2.872296      2.920366
  H      -7.595261     -2.355586      3.857316
  H      -4.078781     -1.400592      9.398301
  H      -3.772893      0.052484      8.423890
  H      -2.511625     -0.552473      9.536071
  H      -2.256782     -1.166942      7.096274
  H      -2.662852     -3.318253      9.029591
  H      -1.109655     -2.619261      8.593852
  H      -1.857237     -3.318509      6.119036
  H      -0.978197     -4.416974      7.166551
  H      -1.606562     -6.542146      7.417539
  H      -3.284154     -7.094996      7.338657
  H      -2.469215     -7.031829      9.645102
  H      -1.936765     -5.372068      9.489375
  H      -4.538634     -6.280660     10.380479
  H      -4.013423     -4.615129     10.172447
  H      -6.015133     -4.983762      8.787786
  H      -5.298097     -6.411430      8.053278
  H      -4.396900     -3.496813      7.715855
  H      -5.152772     -4.533318      6.520751
  N      -4.655060     -2.826773      4.699282
  N      -5.038099     -1.734498      5.318633
  H      -4.546800     -0.875825      5.067983
  H      -5.275190     -1.837555      6.305136
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.530418442290
  N      -3.473307     -3.788312      2.109757
  C      -3.401599     -4.869886      1.084220
  C      -2.823259     -6.144737      1.695961
  N      -3.611928     -6.475512      2.923487
  C      -4.909626     -7.157590      2.618785
  C      -5.940681     -6.715992      3.663246
  N      -5.983370     -5.216911      3.714267
  Mo     -4.190288     -4.359552      3.916216
  N      -3.134639     -5.298915      5.372558
  C      -2.089076     -6.225652      4.830505
  C      -2.795538     -7.234153      3.923569
  H      -1.555646     -6.758809      5.626049
  H      -1.318341     -5.673064      4.262880
  H      -3.479702     -7.838836      4.532890
  H      -2.090208     -7.910155      3.412560
  H      -6.919997     -7.133949      3.419144
  H      -5.657163     -7.128159      4.649067
  H      -5.244933     -6.835880      1.625372
  H      -4.774646     -8.252082      2.601949
  H      -2.800171     -4.578659      0.218778
  H      -4.416494     -5.071650      0.699776
  H      -1.787603     -5.947386      2.008977
  H      -2.820266     -6.997695      0.994285
  C       1.303340     -1.451120      2.688827
  N       0.022757     -0.783432      2.903670
  C      -0.853721     -1.492128      3.830096
  C      -1.543963     -2.734110      3.257468
  C      -2.514708     -2.597733      2.035887
  C      -1.685471     -2.543937      0.734232
  C      -2.465360     -2.198118     -0.541726
  C      -3.297046     -0.928238     -0.369764
  C      -4.190437     -1.054573      0.863010
  C      -3.342115     -1.295793      2.110646
  C     -10.289234     -5.998104      6.218174
  N      -8.985143     -6.504556      5.801151
  C      -7.875717     -5.607698      6.125550
  C      -7.777365     -4.360068      5.244057
  C      -7.344312     -4.523151      3.765879
  C      -8.423303     -5.294593      2.967218
  C      -8.161083     -5.395861      1.457995
  C      -7.636349     -4.070005      0.866119
  C      -7.993461     -2.917314      1.798035
  C      -7.251394     -3.093531      3.125046
  C      -3.343095     -0.863452      8.847402
  N      -2.894242     -1.709220      7.746569
  C      -2.131148     -2.878932      8.191914
  C      -1.956683     -3.884888      7.049703
  C      -3.051313     -4.987770      6.852334
  C      -2.636373     -6.253093      7.649020
  C      -2.722051     -6.073527      9.171517
  C      -4.112088     -5.591713      9.647550
  C      -5.059599     -5.433754      8.461734
  C      -4.463984     -4.548993      7.363605
  H       1.844556     -1.683196      3.629451
  H       1.946108     -0.818784      2.062702
  H       1.149020     -2.397659      2.150830
  H       0.188602      0.153874      3.271478
  H      -0.304340     -1.826601      4.739678
  H      -1.622496     -0.783999      4.174635
  H      -0.803822     -3.513480      3.011372
  H      -2.133461     -3.143678      4.120436
  H      -1.106234     -3.473730      0.612687
  H      -0.942118     -1.750753      0.915199
  H      -1.756609     -2.090981     -1.377137
  H      -3.149967     -3.013331     -0.821923
  H      -3.895141     -0.738735     -1.273685
  H      -2.627324     -0.059962     -0.242715
  H      -4.799950     -0.147996      0.996975
  H      -4.897508     -1.893952      0.729777
  H      -3.979848     -1.322411      3.001666
  H      -2.642322     -0.453305      2.231844
  H     -10.326759     -5.698238      7.286613
  H     -10.567784     -5.120214      5.617525
  H     -11.052926     -6.767841      6.045616
  H      -8.822627     -7.405362      6.252682
  H      -7.933675     -5.253955      7.179439
  H      -6.942967     -6.185445      6.049915
  H      -7.054280     -3.681469      5.729090
  H      -8.738089     -3.820682      5.253757
  H      -8.639890     -6.268820      3.417874
  H      -9.352451     -4.724984      3.127184
  H      -9.108480     -5.672968      0.970940
  H      -7.463518     -6.216691      1.237751
  H      -8.032823     -3.911541     -0.147018
  H      -6.537340     -4.095663      0.772840
  H      -9.084451     -2.875964      1.946178
  H      -7.703881     -1.950134      1.360093
  H      -6.196070     -2.865208      2.924594
  H      -7.591557     -2.346261      3.857226
  H      -4.100853     -1.412667      9.428439
  H      -3.820314      0.042542      8.448876
  H      -2.539282     -0.551589      9.544306
  H      -2.311188     -1.163717      7.103099
  H      -2.676982     -3.322870      9.036350
  H      -1.135127     -2.602151      8.595327
  H      -1.882638     -3.301754      6.122250
  H      -0.987040     -4.394801      7.161414
  H      -1.599194     -6.530784      7.416790
  H      -3.272587     -7.095751      7.334377
  H      -2.462987     -7.033152      9.641565
  H      -1.940087     -5.369776      9.491643
  H      -4.537205     -6.295765     10.377107
  H      -4.022790     -4.626551     10.171925
  H      -6.020796     -5.006918      8.785046
  H      -5.293800     -6.428595      8.049061
  H      -4.413463     -3.507555      7.715618
  H      -5.159862     -4.548997      6.518417
  N      -4.648770     -2.824468      4.698444
  N      -5.028733     -1.731274      5.318421
  H      -4.541674     -0.878867      5.036879
  H      -5.159996     -1.831891      6.325747
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.532124408775
  N      -3.467941     -3.791909      2.113636
  C      -3.404121     -4.870759      1.087203
  C      -2.829677     -6.147236      1.696952
  N      -3.616233     -6.474666      2.925124
  C      -4.915327     -7.153027      2.623886
  C      -5.943870     -6.706639      3.667472
  N      -5.982592     -5.209112      3.714584
  Mo     -4.188153     -4.358358      3.917173
  N      -3.133635     -5.297423      5.371872
  C      -2.089630     -6.222457      4.828557
  C      -2.798799     -7.231583      3.924534
  H      -1.555198     -6.755527      5.623355
  H      -1.319959     -5.670376      4.259045
  H      -3.481865     -7.835012      4.536383
  H      -2.094671     -7.908808      3.413395
  H      -6.924591     -7.122797      3.424744
  H      -5.660784     -7.117370      4.653977
  H      -5.250706     -6.832759      1.629931
  H      -4.784178     -8.248038      2.609726
  H      -2.802996     -4.581638      0.220791
  H      -4.420873     -5.068116      0.705157
  H      -1.792433     -5.954170      2.007238
  H      -2.831912     -6.999481      0.994380
  C       1.311026     -1.463513      2.669369
  N       0.033472     -0.790307      2.885907
  C      -0.842600     -1.492463      3.817714
  C      -1.537874     -2.735538      3.253159
  C      -2.512091     -2.600967      2.035056
  C      -1.686177     -2.549105      0.730979
  C      -2.467815     -2.202823     -0.543791
  C      -3.299152     -0.932740     -0.370801
  C      -4.190022     -1.058312      0.863840
  C      -3.339155     -1.299037      2.109778
  C     -10.270078     -6.008294      6.217082
  N      -8.959362     -6.503908      5.807667
  C      -7.860044     -5.594457      6.131907
  C      -7.772721     -4.348518      5.247033
  C      -7.341150     -4.513184      3.768703
  C      -8.422225     -5.283302      2.972173
  C      -8.160261     -5.388283      1.463258
  C      -7.631749     -4.065107      0.868882
  C      -7.985295     -2.908903      1.798261
  C      -7.245244     -3.084529      3.126649
  C      -3.388606     -0.872794      8.868035
  N      -2.943688     -1.713643      7.761367
  C      -2.159840     -2.873235      8.198237
  C      -1.974115     -3.871816      7.051032
  C      -3.054776     -4.987176      6.851616
  C      -2.628724     -6.249550      7.647159
  C      -2.718673     -6.075069      9.169924
  C      -4.113411     -5.605912      9.644780
  C      -5.060966     -5.454519      8.458147
  C      -4.472410     -4.563139      7.361467
  H       1.853406     -1.695788      3.609325
  H       1.954822     -0.834745      2.040658
  H       1.151898     -2.410583      2.133620
  H       0.204351      0.147754      3.249483
  H      -0.291594     -1.823976      4.727528
  H      -1.608728     -0.780726      4.160904
  H      -0.799701     -3.516633      3.006111
  H      -2.122544     -3.141764      4.119596
  H      -1.108515     -3.479867      0.608694
  H      -0.941292     -1.756901      0.909937
  H      -1.760008     -2.095570     -1.380039
  H      -3.152896     -3.017839     -0.823700
  H      -3.899078     -0.743818     -1.273677
  H      -2.629382     -0.064205     -0.245512
  H      -4.798277     -0.150973      0.998841
  H      -4.898211     -1.896797      0.732658
  H      -3.975214     -1.324432      3.002050
  H      -2.639001     -0.456485      2.228693
  H     -10.314132     -5.701582      7.283356
  H     -10.555650     -5.137447      5.609441
  H     -11.025056     -6.787247      6.047362
  H      -8.789347     -7.400615      6.264540
  H      -7.923482     -5.238613      7.184798
  H      -6.921234     -6.162706      6.059281
  H      -7.053888     -3.663258      5.728461
  H      -8.737296     -3.815961      5.257033
  H      -8.640822     -6.256230      3.425143
  H      -9.349835     -4.710772      3.130752
  H      -9.108268     -5.663932      0.976502
  H      -7.464579     -6.211319      1.244702
  H      -8.027761     -3.907755     -0.144654
  H      -6.532865     -4.094423      0.775556
  H      -9.076310     -2.863172      1.945357
  H      -7.691826     -1.943741      1.358356
  H      -6.189120     -2.858078      2.928416
  H      -7.585507     -2.335824      3.857302
  H      -4.132086     -1.430539      9.459206
  H      -3.880915      0.027739      8.475555
  H      -2.579124     -0.551987      9.554219
  H      -2.375148     -1.160442      7.111728
  H      -2.694659     -3.328699      9.043588
  H      -1.166505     -2.581934      8.597966
  H      -1.911167     -3.283043      6.126199
  H      -0.997033     -4.368767      7.156911
  H      -1.588630     -6.517106      7.415896
  H      -3.256590     -7.097365      7.329451
  H      -2.452942     -7.034059      9.637595
  H      -1.942857     -5.366136      9.493738
  H      -4.533466     -6.314611     10.372837
  H      -4.033085     -4.640796     10.170802
  H      -6.026186     -5.036593      8.781138
  H      -5.286295     -6.450688      8.043772
  H      -4.432515     -3.521677      7.714783
  H      -5.167059     -4.569194      6.515187
  N      -4.640765     -2.821969      4.697619
  N      -5.017082     -1.727689      5.318155
  H      -4.540378     -0.880858      5.001580
  H      -5.045636     -1.820570      6.335379
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.533864250471
  N      -3.462349     -3.795726      2.118843
  C      -3.407113     -4.871310      1.091193
  C      -2.836868     -6.149751      1.698260
  N      -3.621010     -6.474001      2.927055
  C      -4.921605     -7.148187      2.629474
  C      -5.947270     -6.696913      3.672344
  N      -5.981647     -5.201126      3.715649
  Mo     -4.185808     -4.357539      3.919089
  N      -3.132368     -5.296796      5.371431
  C      -2.090240     -6.219963      4.826385
  C      -2.802446     -7.229469      3.925376
  H      -1.554605     -6.753073      5.620202
  H      -1.321813     -5.668324      4.254826
  H      -3.484300     -7.831677      4.539831
  H      -2.099743     -7.907896      3.413776
  H      -6.929543     -7.110953      3.431043
  H      -5.664642     -7.106389      4.659454
  H      -5.257135     -6.829163      1.635066
  H      -4.794603     -8.243733      2.617851
  H      -2.806432     -4.584147      0.223775
  H      -4.425882     -5.063726      0.711773
  H      -1.797908     -5.961461      2.005586
  H      -2.844830     -7.000981      0.994473
  C       1.319028     -1.477051      2.648956
  N       0.044821     -0.798006      2.867863
  C      -0.830464     -1.493389      3.805510
  C      -1.531281     -2.737424      3.249504
  C      -2.509508     -2.604363      2.035446
  C      -1.687516     -2.554102      0.728585
  C      -2.471409     -2.206934     -0.544569
  C      -3.302375     -0.936733     -0.369824
  C      -4.190193     -1.061903      0.867016
  C      -3.336267     -1.302523      2.110800
  C     -10.250977     -6.017284      6.214414
  N      -8.933263     -6.501855      5.814134
  C      -7.844700     -5.579534      6.138800
  C      -7.767958     -4.335707      5.250196
  C      -7.337504     -4.502566      3.771936
  C      -8.420832     -5.271063      2.977516
  C      -8.158737     -5.380507      1.469065
  C      -7.625526     -4.060574      0.871867
  C      -7.975116     -2.900274      1.798129
  C      -7.237706     -3.075174      3.128273
  C      -3.438352     -0.881509      8.884413
  N      -2.995779     -1.718165      7.773104
  C      -2.191188     -2.866540      8.203169
  C      -1.992609     -3.858442      7.052028
  C      -3.057815     -4.987399      6.851015
  C      -2.618868     -6.246184      7.645255
  C      -2.712651     -6.077043      9.168305
  C      -4.112342     -5.622213      9.642455
  C      -5.060493     -5.478549      8.455337
  C      -4.480581     -4.579885      7.359894
  H       1.862964     -1.709780      3.587954
  H       1.963701     -0.851967      2.017418
  H       1.154589     -2.424531      2.115445
  H       0.221186      0.140728      3.227074
  H      -0.277411     -1.821991      4.715273
  H      -1.593625     -0.777888      4.147673
  H      -0.795345     -3.520358      3.001072
  H      -2.110541     -3.140281      4.119651
  H      -1.111512     -3.485813      0.605062
  H      -0.940985     -1.762969      0.905430
  H      -1.764872     -2.099268     -1.381892
  H      -3.157043     -3.021677     -0.824233
  H      -3.904510     -0.748141     -1.271347
  H      -2.632546     -0.067943     -0.246330
  H      -4.797105     -0.153826      1.003581
  H      -4.899588     -1.899394      0.737944
  H      -3.970249     -1.326939      3.004597
  H      -2.635740     -0.459913      2.227376
  H     -10.302752     -5.703222      7.278229
  H     -10.543066     -5.154014      5.599031
  H     -10.996805     -6.805611      6.047326
  H      -8.756083     -7.394109      6.276942
  H      -7.914566     -5.221324      7.190503
  H      -6.899736     -6.137973      6.070135
  H      -7.053514     -3.643703      5.727938
  H      -8.736282     -3.809898      5.260041
  H      -8.642149     -6.242370      3.433144
  H      -9.346618     -4.695019      3.134182
  H      -9.107347     -5.654374      0.982411
  H      -7.465331     -6.206214      1.252732
  H      -8.020664     -3.904521     -0.142257
  H      -6.526783     -4.094264      0.778840
  H      -9.066166     -2.849449      1.943738
  H      -7.677045     -1.937495      1.355994
  H      -6.180597     -2.851092      2.932701
  H      -7.578037     -2.324650      3.857018
  H      -4.167812     -1.447415      9.485101
  H      -3.945470      0.012907      8.496869
  H      -2.624343     -0.550920      9.560471
  H      -2.441392     -1.157605      7.117790
  H      -2.715354     -3.332900      9.049249
  H      -1.201404     -2.559733      8.599962
  H      -1.940992     -3.264978      6.129345
  H      -1.007812     -4.341135      7.153045
  H      -1.575744     -6.502350      7.414543
  H      -3.237457     -7.099780      7.324690
  H      -2.439006     -7.035069      9.633435
  H      -1.943698     -5.362169      9.495608
  H      -4.526179     -6.335975     10.369196
  H      -4.041945     -4.657122     10.170062
  H      -6.030034     -5.070757      8.778346
  H      -5.275893     -6.476242      8.039362
  H      -4.452487     -3.538548      7.714553
  H      -5.174229     -4.592722      6.512740
  N      -4.631738     -2.819877      4.697750
  N      -5.003686     -1.724264      5.318871
  H      -4.542438     -0.882784      4.964791
  H      -4.931330     -1.804526      6.336366
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.535746943442
  N      -3.455554     -3.800383      2.127661
  C      -3.410162     -4.870694      1.097345
  C      -2.845589     -6.152439      1.699684
  N      -3.627539     -6.474405      2.928308
  C      -4.929848     -7.142861      2.633675
  C      -5.952160     -6.686799      3.675904
  N      -5.981038     -5.193264      3.716306
  Mo     -4.183644     -4.358845      3.922705
  N      -3.132161     -5.299905      5.371294
  C      -2.092784     -6.220970      4.823606
  C      -2.808544     -7.229637      3.924883
  H      -1.556120     -6.754944      5.615985
  H      -1.325474     -5.669687      4.250276
  H      -3.489496     -7.830801      4.541431
  H      -2.107618     -7.909214      3.412252
  H      -6.936349     -7.097684      3.435555
  H      -5.670531     -7.095976      4.663368
  H      -5.265111     -6.824002      1.638999
  H      -4.808000     -8.239034      2.623748
  H      -2.809555     -4.584741      0.229439
  H      -4.431133     -5.056442      0.720247
  H      -1.804715     -5.970592      2.004265
  H      -2.860265     -7.001494      0.993345
  C       1.327800     -1.493230      2.629988
  N       0.057569     -0.807741      2.852930
  C      -0.816410     -1.496528      3.796734
  C      -1.523682     -2.740987      3.249277
  C      -2.506746     -2.608143      2.040321
  C      -1.689657     -2.557616      0.730114
  C      -2.476689     -2.207937     -0.540434
  C      -3.307761     -0.938231     -0.361658
  C      -4.191601     -1.064924      0.877843
  C      -3.333659     -1.306867      2.118493
  C     -10.229654     -6.027511      6.210128
  N      -8.904085     -6.499719      5.820889
  C      -7.827855     -5.563060      6.146070
  C      -7.762523     -4.321808      5.253208
  C      -7.333463     -4.491214      3.775053
  C      -8.419619     -5.257309      2.982870
  C      -8.157394     -5.371786      1.474972
  C      -7.618325     -4.055709      0.874732
  C      -7.962889     -2.890720      1.797554
  C      -7.228667     -3.065245      3.129742
  C      -3.492860     -0.881463      8.880629
  N      -3.048687     -1.718700      7.769721
  C      -2.227853     -2.855775      8.201020
  C      -2.013069     -3.845802      7.050797
  C      -3.060965     -4.990176      6.850307
  C      -2.606136     -6.243648      7.643941
  C      -2.702305     -6.078632      9.167204
  C      -4.107141     -5.640318      9.641643
  C      -5.057312     -5.507614      8.454863
  C      -4.489077     -4.601654      7.359193
  H       1.873828     -1.727786      3.567386
  H       1.973281     -0.871561      1.995828
  H       1.157079     -2.440432      2.097828
  H       0.240390      0.131284      3.208186
  H      -0.260667     -1.822864      4.705834
  H      -1.576065     -0.777163      4.138830
  H      -0.790446     -3.525826      2.998250
  H      -2.096492     -3.141002      4.123224
  H      -1.115230     -3.490019      0.603729
  H      -0.941459     -1.767696      0.905399
  H      -1.771924     -2.098317     -1.379069
  H      -3.162685     -3.022279     -0.820789
  H      -3.912806     -0.749045     -1.261174
  H      -2.638208     -0.069004     -0.239313
  H      -4.797244     -0.156397      1.017646
  H      -4.902193     -1.901325      0.750323
  H      -3.964843     -1.331595      3.014283
  H      -2.632989     -0.464077      2.233306
  H     -10.290683     -5.704788      7.270899
  H     -10.528644     -5.173195      5.585525
  H     -10.965045     -6.826297      6.046177
  H      -8.719189     -7.386681      6.290791
  H      -7.905186     -5.202135      7.196361
  H      -6.876157     -6.110495      6.082173
  H      -7.052813     -3.622447      5.726666
  H      -8.734802     -3.803207      5.262921
  H      -8.644576     -6.226662      3.441458
  H      -9.343049     -4.676841      3.137364
  H      -9.106781     -5.643220      0.988373
  H      -7.466931     -6.200790      1.261084
  H      -8.012417     -3.900865     -0.140047
  H      -6.519774     -4.094835      0.781986
  H      -9.053945     -2.833602      1.941400
  H      -7.659173     -1.930751      1.353016
  H      -6.170401     -2.844046      2.937373
  H      -7.568888     -2.312658      3.856419
  H      -4.212657     -1.451523      9.488866
  H      -4.010391      0.006713      8.492509
  H      -2.677154     -0.540976      9.549591
  H      -2.503766     -1.154132      7.110152
  H      -2.745805     -3.328530      9.047396
  H      -1.243113     -2.533555      8.597935
  H      -1.971194     -3.251639      6.127897
  H      -1.020554     -4.312747      7.151223
  H      -1.559934     -6.486827      7.412818
  H      -3.214308     -7.104253      7.322003
  H      -2.418542     -7.034693      9.630386
  H      -1.941174     -5.356223      9.496570
  H      -4.512555     -6.359006     10.368370
  H      -4.047986     -4.674604     10.169644
  H      -6.031583     -5.111688      8.778442
  H      -5.261199     -6.507610      8.038524
  H      -4.474902     -3.560310      7.714225
  H      -5.182443     -4.623421      6.511862
  N      -4.621308     -2.820700      4.700548
  N      -4.987944     -1.724125      5.323394
  H      -4.545995     -0.887950      4.931505
  H      -4.815194     -1.789112      6.331953
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.538227210242
  N      -3.449976     -3.808454      2.146133
  C      -3.416852     -4.868553      1.110338
  C      -2.860451     -6.156186      1.703409
  N      -3.640437     -6.477530      2.929981
  C      -4.944069     -7.137028      2.635935
  C      -5.962253     -6.676927      3.676862
  N      -5.983153     -5.187389      3.716824
  Mo     -4.184498     -4.366180      3.931549
  N      -3.135451     -5.309926      5.373009
  C      -2.102842     -6.230069      4.820664
  C      -2.823703     -7.235164      3.923703
  H      -1.565536     -6.766623      5.610684
  H      -1.336106     -5.680235      4.245330
  H      -3.504942     -7.834734      4.541597
  H      -2.125849     -7.916670      3.409292
  H      -6.948943     -7.082366      3.435448
  H      -5.683817     -7.088277      4.664240
  H      -5.277555     -6.815827      1.641214
  H      -4.829324     -8.233998      2.625646
  H      -2.815503     -4.581784      0.243181
  H      -4.440322     -5.044230      0.734815
  H      -1.817141     -5.984306      2.005269
  H      -2.884206     -7.000649      0.991788
  C       1.333407     -1.513913      2.613430
  N       0.068096     -0.820726      2.841914
  C      -0.803728     -1.502029      3.793473
  C      -1.518420     -2.746930      3.255709
  C      -2.509331     -2.613500      2.055231
  C      -1.700597     -2.559142      0.739707
  C      -2.493996     -2.204850     -0.525603
  C      -3.327011     -0.937493     -0.337931
  C      -4.203629     -1.069752      0.906088
  C      -3.338264     -1.314410      2.140819
  C     -10.219821     -6.049061      6.172561
  N      -8.880357     -6.504424      5.811379
  C      -7.824266     -5.548441      6.146573
  C      -7.766444     -4.309914      5.249736
  C      -7.331122     -4.481414      3.773907
  C      -8.417187     -5.243426      2.978596
  C      -8.147061     -5.364340      1.472942
  C      -7.596672     -4.053380      0.872347
  C      -7.939335     -2.882482      1.789267
  C      -7.216993     -3.056832      3.128332
  C      -3.519286     -0.867150      8.868646
  N      -3.084393     -1.710212      7.757223
  C      -2.255077     -2.841951      8.189540
  C      -2.029781     -3.833620      7.041951
  C      -3.061411     -4.993402      6.849507
  C      -2.587304     -6.237448      7.645907
  C      -2.677511     -6.068377      9.168988
  C      -4.084466     -5.642610      9.648814
  C      -5.043041     -5.527435      8.466931
  C      -4.491886     -4.620776      7.363052
  H       1.881969     -1.751604      3.548662
  H       1.979891     -0.895842      1.976661
  H       1.155102     -2.460265      2.082045
  H       0.258981      0.118568      3.192302
  H      -0.244347     -1.825911      4.701439
  H      -1.559223     -0.778377      4.136059
  H      -0.788073     -3.533006      2.999366
  H      -2.081645     -3.145293      4.133849
  H      -1.127329     -3.491513      0.607080
  H      -0.950949     -1.770184      0.913350
  H      -1.792735     -2.089756     -1.366546
  H      -3.179447     -3.019281     -0.807734
  H      -3.937543     -0.746935     -1.233535
  H      -2.659011     -0.066836     -0.216569
  H      -4.808924     -0.161941      1.052708
  H      -4.914521     -1.905680      0.780092
  H      -3.964295     -1.342165      3.040165
  H      -2.638538     -0.470514      2.253785
  H     -10.303719     -5.713872      7.227946
  H     -10.521848     -5.207716      5.531870
  H     -10.939334     -6.861939      6.006920
  H      -8.689627     -7.383680      6.293373
  H      -7.920609     -5.184768      7.194362
  H      -6.863367     -6.080732      6.096633
  H      -7.065262     -3.601922      5.722444
  H      -8.743377     -3.799889      5.253709
  H      -8.649715     -6.210208      3.439624
  H      -9.337860     -4.656495      3.125579
  H      -9.094992     -5.632064      0.981306
  H      -7.459638     -6.197851      1.265659
  H      -7.983919     -3.899506     -0.145306
  H      -6.497960     -4.100318      0.785814
  H      -9.031127     -2.816867      1.924718
  H      -7.625614     -1.926181      1.343551
  H      -6.156501     -2.838262      2.946572
  H      -7.561872     -2.302576      3.851057
  H      -4.232474     -1.433737      9.487517
  H      -4.039930      0.019395      8.480937
  H      -2.696325     -0.524295      9.527138
  H      -2.544516     -1.146675      7.092854
  H      -2.769511     -3.316493      9.037166
  H      -1.273585     -2.509458      8.585546
  H      -2.000102     -3.241992      6.116733
  H      -1.029933     -4.285325      7.140018
  H      -1.539566     -6.469352      7.409675
  H      -3.187323     -7.106144      7.330209
  H      -2.382314     -7.020331      9.633593
  H      -1.921672     -5.337631      9.492785
  H      -4.477902     -6.361217     10.382293
  H      -4.033002     -4.673096     10.170829
  H      -6.019839     -5.140866      8.794197
  H      -5.238520     -6.531861      8.056932
  H      -4.489570     -3.577728      7.712829
  H      -5.188787     -4.655585      6.519048
  N      -4.611287     -2.831763      4.711573
  N      -4.972919     -1.736179      5.341161
  H      -4.562044     -0.900191      4.912171
  H      -4.703027     -1.785957      6.333727
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.540636433466
  N      -3.443695     -3.816235      2.165699
  C      -3.421693     -4.865693      1.125085
  C      -2.874563     -6.159344      1.709488
  N      -3.654073     -6.478780      2.933206
  C      -4.958420     -7.128708      2.637532
  C      -5.972926     -6.664132      3.675698
  N      -5.985131     -5.179105      3.714480
  Mo     -4.185152     -4.372697      3.941140
  N      -3.139590     -5.317889      5.376344
  C      -2.116590     -6.240513      4.821094
  C      -2.842972     -7.240147      3.925205
  H      -1.581514     -6.781426      5.609603
  H      -1.347683     -5.694638      4.244971
  H      -3.526875     -7.836371      4.543510
  H      -2.149033     -7.925386      3.410333
  H      -6.962042     -7.063856      3.432700
  H      -5.699061     -7.077367      4.663507
  H      -5.288509     -6.804849      1.642337
  H      -4.851109     -8.226475      2.626722
  H      -2.818336     -4.578148      0.259597
  H      -4.447000     -5.031059      0.749589
  H      -1.828885     -5.998454      2.009041
  H      -2.907806     -6.999463      0.993076
  C       1.337944     -1.528986      2.600352
  N       0.076553     -0.829055      2.831247
  C      -0.794087     -1.502658      3.789771
  C      -1.514235     -2.748750      3.261015
  C      -2.514185     -2.617009      2.070025
  C      -1.715179     -2.557833      0.748559
  C      -2.517214     -2.202061     -0.510855
  C      -3.355290     -0.939166     -0.314335
  C      -4.222722     -1.078044      0.935418
  C      -3.347703     -1.321808      2.163293
  C     -10.195237     -6.090643      6.123043
  N      -8.836542     -6.517397      5.800207
  C      -7.812324     -5.531084      6.147337
  C      -7.770216     -4.296942      5.243749
  C      -7.329166     -4.471157      3.769834
  C      -8.414672     -5.231974      2.973343
  C      -8.137462     -5.361887      1.470130
  C      -7.578077     -4.056245      0.866898
  C      -7.920779     -2.878581      1.775841
  C      -7.210100     -3.048353      3.122133
  C      -3.502304     -0.843561      8.859856
  N      -3.082845     -1.696219      7.748352
  C      -2.266533     -2.837034      8.184924
  C      -2.038281     -3.830567      7.039113
  C      -3.064253     -4.995605      6.850429
  C      -2.583665     -6.234368      7.649991
  C      -2.673247     -6.062411      9.172729
  C      -4.081035     -5.639153      9.652594
  C      -5.041951     -5.531596      8.471860
  C      -4.495317     -4.626706      7.364234
  H       1.887192     -1.768849      3.534721
  H       1.986260     -0.914317      1.962067
  H       1.154085     -2.474874      2.069866
  H       0.273916      0.111019      3.176030
  H      -0.232334     -1.823134      4.697655
  H      -1.546406     -0.774972      4.130966
  H      -0.785588     -3.534782      2.999199
  H      -2.068009     -3.146156      4.142442
  H      -1.141208     -3.488932      0.609822
  H      -0.965815     -1.767877      0.919126
  H      -1.820483     -2.080018     -1.354673
  H      -3.200079     -3.018738     -0.793528
  H      -3.973066     -0.749953     -1.205315
  H      -2.690956     -0.065265     -0.195722
  H      -4.830159     -0.172675      1.088722
  H      -4.931397     -1.915965      0.812650
  H      -3.967214     -1.353409      3.067038
  H      -2.650851     -0.475047      2.272541
  H     -10.311986     -5.739892      7.170237
  H     -10.503342     -5.268275      5.460860
  H     -10.889876     -6.924581      5.955477
  H      -8.635364     -7.384737      6.299284
  H      -7.935866     -5.163535      7.190929
  H      -6.837423     -6.038376      6.116503
  H      -7.081598     -3.574891      5.713668
  H      -8.754838     -3.801813      5.241414
  H      -8.652456     -6.195768      3.438596
  H      -9.333041     -4.639377      3.112375
  H      -9.083755     -5.628264      0.974460
  H      -7.451881     -6.199137      1.270760
  H      -7.959119     -3.905568     -0.153655
  H      -6.479218     -4.109484      0.786414
  H      -9.013314     -2.806416      1.902877
  H      -7.599044     -1.926338      1.326971
  H      -6.148492     -2.829090      2.950842
  H      -7.562516     -2.292841      3.839811
  H      -4.221959     -1.396922      9.482743
  H      -4.009020      0.050748      8.471629
  H      -2.670868     -0.514006      9.513989
  H      -2.531972     -1.140762      7.086000
  H      -2.791195     -3.307430      9.028615
  H      -1.286375     -2.509781      8.587842
  H      -2.012062     -3.240820      6.112415
  H      -1.036274     -4.277346      7.137320
  H      -1.535212     -6.462339      7.412563
  H      -3.180575     -7.106290      7.337047
  H      -2.376180     -7.013290      9.638418
  H      -1.918482     -5.329796      9.495462
  H      -4.471158     -6.355656     10.389957
  H      -4.032083     -4.667145     10.170381
  H      -6.019113     -5.146326      8.799690
  H      -5.235978     -6.537762      8.065397
  H      -4.496414     -3.583244      7.712247
  H      -5.192406     -4.665737      6.520646
  N      -4.602293     -2.844441      4.725519
  N      -4.961632     -1.750813      5.364933
  H      -4.593033     -0.907842      4.907017
  H      -4.618628     -1.783495      6.341578
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.542412889588
  N      -3.440903     -3.826922      2.190776
  C      -3.427662     -4.865792      1.144779
  C      -2.889218     -6.165378      1.720609
  N      -3.669618     -6.484785      2.940752
  C      -4.974133     -7.126198      2.640992
  C      -5.987135     -6.658525      3.675203
  N      -5.990983     -5.177449      3.714333
  Mo     -4.190161     -4.384701      3.956462
  N      -3.146542     -5.331765      5.385023
  C      -2.132815     -6.256755      4.826093
  C      -2.864686     -7.250709      3.931209
  H      -1.599098     -6.801930      5.612578
  H      -1.362370     -5.714365      4.248693
  H      -3.551628     -7.843568      4.549527
  H      -2.174607     -7.939576      3.415835
  H      -6.978087     -7.052510      3.428755
  H      -5.719748     -7.074553      4.663563
  H      -5.299524     -6.799260      1.645071
  H      -4.873350     -8.224632      2.628813
  H      -2.821607     -4.576622      0.281749
  H      -4.454076     -5.021931      0.767955
  H      -1.841763     -6.014581      2.019081
  H      -2.930202     -7.000732      0.998998
  C       1.333779     -1.536903      2.594501
  N       0.074987     -0.833339      2.829611
  C      -0.792862     -1.502737      3.793896
  C      -1.515645     -2.750657      3.272324
  C      -2.524464     -2.621511      2.090773
  C      -1.734605     -2.554596      0.763856
  C      -2.545370     -2.198345     -0.489857
  C      -3.391381     -0.942071     -0.284019
  C      -4.249791     -1.090345      0.970916
  C      -3.365144     -1.331939      2.192206
  C     -10.202083     -6.134825      6.043196
  N      -8.827487     -6.541036      5.763288
  C      -7.830125     -5.536117      6.134288
  C      -7.787200     -4.299718      5.233831
  C      -7.331269     -4.467563      3.763508
  C      -8.411262     -5.221367      2.953429
  C      -8.117569     -5.349682      1.453494
  C      -7.544584     -4.045486      0.860242
  C      -7.892063     -2.867173      1.767095
  C      -7.202239     -3.042254      3.123914
  C      -3.451254     -0.810956      8.830920
  N      -3.055754     -1.681022      7.722745
  C      -2.250636     -2.828596      8.165573
  C      -2.032752     -3.831936      7.026255
  C      -3.060339     -4.998011      6.854691
  C      -2.573927     -6.229804      7.660410
  C      -2.653022     -6.046693      9.182371
  C      -4.057172     -5.617927      9.668455
  C      -5.026922     -5.519408      8.494004
  C      -4.487320     -4.623715      7.375495
  H       1.884473     -1.779760      3.527343
  H       1.982471     -0.923014      1.955757
  H       1.146126     -2.481577      2.063006
  H       0.276743      0.107211      3.170620
  H      -0.228050     -1.820058      4.701153
  H      -1.543621     -0.773214      4.134751
  H      -0.787263     -3.535078      3.004562
  H      -2.060089     -3.149115      4.156002
  H      -1.157532     -3.482834      0.618657
  H      -0.987500     -1.761993      0.932409
  H      -1.853082     -2.067138     -1.336047
  H      -3.223589     -3.018577     -0.774043
  H      -4.016315     -0.754972     -1.170521
  H      -2.732743     -0.063583     -0.167130
  H      -4.861610     -0.189027      1.131101
  H      -4.954103     -1.931984      0.850512
  H      -3.978084     -1.369250      3.100168
  H      -2.673025     -0.480929      2.298498
  H     -10.354721     -5.775992      7.083021
  H     -10.504919     -5.324356      5.364031
  H     -10.877299     -6.982410      5.864623
  H      -8.626208     -7.401263      6.274717
  H      -7.984351     -5.172014      7.175018
  H      -6.846263     -6.026458      6.124919
  H      -7.109035     -3.573246      5.711758
  H      -8.775422     -3.811729      5.221951
  H      -8.657169     -6.185465      3.414460
  H      -9.327910     -4.623928      3.082936
  H      -9.059157     -5.610664      0.945994
  H      -7.433262     -6.189696      1.260444
  H      -7.912897     -3.890581     -0.164417
  H      -6.445262     -4.105105      0.792178
  H      -8.985911     -2.788419      1.879019
  H      -7.558639     -1.916206      1.323919
  H      -6.138206     -2.821697      2.971962
  H      -7.566858     -2.290187      3.839121
  H      -4.172452     -1.346488      9.467114
  H      -3.946963      0.087942      8.439197
  H      -2.606735     -0.490072      9.472096
  H      -2.499033     -1.139142      7.053901
  H      -2.779385     -3.287612      9.012973
  H      -1.267572     -2.506120      8.564743
  H      -2.014409     -3.249713      6.094451
  H      -1.029963     -4.278012      7.119560
  H      -1.527227     -6.459567      7.416547
  H      -3.173377     -7.103946      7.358391
  H      -2.354954     -6.995207      9.652314
  H      -1.894635     -5.313455      9.495657
  H      -4.442582     -6.327245     10.415262
  H      -4.003726     -4.641279     10.177156
  H      -6.001030     -5.130010      8.826166
  H      -5.225885     -6.528388      8.096532
  H      -4.485310     -3.578280      7.717027
  H      -5.189788     -4.667497      6.536715
  N      -4.600483     -2.862722      4.747894
  N      -4.959795     -1.773744      5.398643
  H      -4.634322     -0.923211      4.919869
  H      -4.565634     -1.793368      6.360956
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.543790772886
  N      -3.428761     -3.832824      2.203276
  C      -3.424226     -4.864703      1.154581
  C      -2.895088     -6.168944      1.725870
  N      -3.676593     -6.484575      2.944023
  C      -4.981960     -7.118714      2.642019
  C      -5.993100     -6.645181      3.672152
  N      -5.988827     -5.166979      3.707153
  Mo     -4.185895     -4.387948      3.962737
  N      -3.146227     -5.335712      5.388272
  C      -2.140091     -6.264386      4.829384
  C      -2.877195     -7.253378      3.934758
  H      -1.610709     -6.814392      5.615505
  H      -1.365772     -5.726699      4.252638
  H      -3.567854     -7.841836      4.553224
  H      -2.190793     -7.946809      3.420492
  H      -6.985955     -7.034824      3.425314
  H      -5.730417     -7.060715      4.661931
  H      -5.303162     -6.791086      1.644838
  H      -4.887405     -8.217760      2.630987
  H      -2.815092     -4.576811      0.293275
  H      -4.451545     -5.012430      0.776555
  H      -1.845913     -6.027720      2.022767
  H      -2.943980     -7.001707      1.001752
  C       1.341291     -1.541469      2.574889
  N       0.085031     -0.833684      2.811359
  C      -0.781288     -1.496718      3.781552
  C      -1.506542     -2.746933      3.268591
  C      -2.523325     -2.622749      2.095371
  C      -1.741803     -2.553100      0.763401
  C      -2.560509     -2.200600     -0.486170
  C      -3.413250     -0.949525     -0.275815
  C      -4.263059     -1.101976      0.984468
  C      -3.369464     -1.337353      2.200421
  C     -10.156287     -6.164542      6.024981
  N      -8.769800     -6.545618      5.768726
  C      -7.798899     -5.515078      6.140815
  C      -7.776529     -4.283948      5.232432
  C      -7.325372     -4.455157      3.760524
  C      -8.410061     -5.208304      2.956380
  C      -8.120124     -5.344383      1.456646
  C      -7.543230     -4.044871      0.857235
  C      -7.884598     -2.860841      1.759128
  C      -7.196541     -3.031462      3.117745
  C      -3.452123     -0.803458      8.833625
  N      -3.060375     -1.677552      7.726206
  C      -2.266821     -2.832447      8.174339
  C      -2.042807     -3.832266      7.033474
  C      -3.066552     -5.000877      6.856933
  C      -2.580829     -6.230327      7.665662
  C      -2.671009     -6.048315      9.187085
  C      -4.079946     -5.624710      9.663664
  C      -5.042267     -5.528951      8.482895
  C      -4.497637     -4.630229      7.369300
  H       1.892354     -1.785440      3.507265
  H       1.991066     -0.929794      1.935133
  H       1.150228     -2.485920      2.044173
  H       0.290661      0.107901      3.147107
  H      -0.214485     -1.809529      4.689232
  H      -1.530526     -0.764399      4.119768
  H      -0.778555     -3.530479      2.997121
  H      -2.043813     -3.144605      4.154533
  H      -1.162225     -3.479280      0.615260
  H      -0.996691     -1.757668      0.927472
  H      -1.872357     -2.063872     -1.334887
  H      -3.234576     -3.024894     -0.768885
  H      -4.044877     -0.767317     -1.158601
  H      -2.759572     -0.066762     -0.163534
  H      -4.878947     -0.203986      1.147911
  H      -4.962961     -1.947689      0.869146
  H      -3.975959     -1.376627      3.112500
  H      -2.681292     -0.482488      2.300818
  H     -10.329752     -5.792393      7.056775
  H     -10.467282     -5.371764      5.328857
  H     -10.810979     -7.029249      5.852090
  H      -8.557650     -7.394187      6.294916
  H      -7.969869     -5.147500      7.177755
  H      -6.804057     -5.982807      6.142065
  H      -7.105776     -3.545412      5.702468
  H      -8.771194     -3.809051      5.221708
  H      -8.656291     -6.170133      3.422310
  H      -9.323765     -4.606306      3.085200
  H      -9.063535     -5.604305      0.951956
  H      -7.438816     -6.187518      1.266138
  H      -7.912957     -3.892600     -0.167327
  H      -6.444436     -4.109911      0.787204
  H      -8.978131     -2.776509      1.870631
  H      -7.547093     -1.913641      1.310987
  H      -6.132635     -2.809941      2.968800
  H      -7.564504     -2.278435      3.830216
  H      -4.180091     -1.332167      9.467442
  H      -3.937143      0.100392      8.440164
  H      -2.605649     -0.492236      9.476486
  H      -2.491347     -1.140259      7.063771
  H      -2.807617     -3.291079      9.014256
  H      -1.287208     -2.514602      8.584857
  H      -2.024418     -3.248068      6.102982
  H      -1.038865     -4.275328      7.127903
  H      -1.531733     -6.455891      7.428017
  H      -3.175229     -7.106561      7.359601
  H      -2.373797     -6.996718      9.657791
  H      -1.916993     -5.313231      9.506873
  H      -4.467755     -6.335122     10.408181
  H      -4.033530     -4.647746     10.172505
  H      -6.019457     -5.142123      8.809185
  H      -5.236141     -6.537812      8.082980
  H      -4.501288     -3.586157      7.714342
  H      -5.193889     -4.673506      6.525315
  N      -4.590165     -2.870084      4.760051
  N      -4.949416     -1.784951      5.420286
  H      -4.663159     -0.930293      4.922618
  H      -4.503505     -1.788788      6.364635
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.545162602139
  N      -3.420441     -3.843903      2.229337
  C      -3.422784     -4.865849      1.175891
  C      -2.903402     -6.175722      1.740071
  N      -3.687790     -6.490832      2.953821
  C      -4.992325     -7.117240      2.644739
  C      -6.003970     -6.640333      3.668301
  N      -5.991124     -5.165702      3.702472
  Mo     -4.187809     -4.400073      3.979436
  N      -3.150392     -5.348472      5.399299
  C      -2.153976     -6.281635      4.838988
  C      -2.896578     -7.264362      3.944683
  H      -1.628569     -6.836814      5.624223
  H      -1.376089     -5.749013      4.262288
  H      -3.592195     -7.847816      4.562461
  H      -2.214392     -7.962806      3.431463
  H      -6.998085     -7.024584      3.417058
  H      -5.750049     -7.057695      4.659476
  H      -5.306324     -6.787055      1.645936
  H      -4.903684     -8.216801      2.632743
  H      -2.809028     -4.576777      0.318302
  H      -4.450235     -5.004618      0.794350
  H      -1.853006     -6.044760      2.037137
  H      -2.959149     -7.004065      1.011412
  C       1.336803     -1.538996      2.558060
  N       0.082446     -0.829495      2.799779
  C      -0.778660     -1.488642      3.777555
  C      -1.504299     -2.742602      3.274041
  C      -2.532994     -2.624806      2.113365
  C      -1.764232     -2.545148      0.774218
  C      -2.595671     -2.195623     -0.467772
  C      -3.460593     -0.954785     -0.246151
  C      -4.297303     -1.119631      1.021322
  C      -3.390071     -1.347993      2.228399
  C     -10.156738     -6.195916      5.954915
  N      -8.759162     -6.561179      5.737815
  C      -7.811965     -5.515163      6.127598
  C      -7.787376     -4.284011      5.219347
  C      -7.323938     -4.452190      3.750373
  C      -8.404840     -5.199273      2.935822
  C      -8.100325     -5.337613      1.439535
  C      -7.509555     -4.041451      0.846843
  C      -7.854055     -2.854662      1.744218
  C      -7.186229     -3.027404      3.113010
  C      -3.386578     -0.772760      8.815692
  N      -3.019455     -1.663334      7.711561
  C      -2.247337     -2.831500      8.166533
  C      -2.035673     -3.838101      7.029294
  C      -3.064644     -5.003856      6.863898
  C      -2.579569     -6.228935      7.678493
  C      -2.667582     -6.039158      9.199011
  C      -4.075193     -5.609804      9.674740
  C      -5.039190     -5.517692      8.494880
  C      -4.493002     -4.625028      7.377279
  H       1.890532     -1.784981      3.488398
  H       1.985412     -0.927268      1.917159
  H       1.142884     -2.482536      2.026681
  H       0.291087      0.113230      3.130401
  H      -0.207293     -1.796090      4.684343
  H      -1.527376     -0.755422      4.114976
  H      -0.775441     -3.522899      2.995491
  H      -2.030756     -3.142434      4.162151
  H      -1.178717     -3.466317      0.618532
  H      -1.023876     -1.744426      0.934377
  H      -1.914442     -2.046786     -1.320086
  H      -3.262169     -3.026114     -0.750767
  H      -4.102251     -0.777671     -1.122747
  H      -2.815964     -0.064964     -0.137329
  H      -4.921419     -0.228773      1.192663
  H      -4.988561     -1.972692      0.910449
  H      -3.986572     -1.394600      3.146747
  H      -2.709603     -0.486376      2.323166
  H     -10.360661     -5.813194      6.977168
  H     -10.460552     -5.416248      5.241095
  H     -10.795368     -7.071647      5.777296
  H      -8.549700     -7.401750      6.277968
  H      -8.009901     -5.149021      7.160253
  H      -6.810845     -5.968393      6.149394
  H      -7.124197     -3.542371      5.694844
  H      -8.784245     -3.813835      5.199920
  H      -8.658562     -6.160361      3.399649
  H      -9.315861     -4.591370      3.055143
  H      -9.039649     -5.592631      0.924752
  H      -7.421242     -6.184382      1.256667
  H      -7.867435     -3.886808     -0.181593
  H      -6.410631     -4.114062      0.788291
  H      -8.948455     -2.763035      1.841343
  H      -7.504985     -1.910076      1.299408
  H      -6.120416     -2.804414      2.982997
  H      -7.567147     -2.276906      3.821353
  H      -4.120925     -1.281164      9.458208
  H      -3.854041      0.138595      8.418518
  H      -2.528409     -0.476740      9.449638
  H      -2.437538     -1.142391      7.047112
  H      -2.799220     -3.277744      9.005867
  H      -1.265045     -2.525938      8.579224
  H      -2.021637     -3.258645      6.095664
  H      -1.032941     -4.284747      7.118927
  H      -1.531296     -6.457255      7.439482
  H      -3.176066     -7.105835      7.378304
  H      -2.373134     -6.986685      9.673242
  H      -1.911060     -5.305098      9.515474
  H      -4.463537     -6.314737     10.424180
  H      -4.026063     -4.629875     10.177692
  H      -6.014530     -5.125937      8.820937
  H      -5.237372     -6.527462      8.099139
  H      -4.492647     -3.580640      7.720819
  H      -5.190172     -4.667118      6.534020
  N      -4.586427     -2.889212      4.783744
  N      -4.947628     -1.810327      5.456808
  H      -4.707558     -0.947326      4.947736
  H      -4.470937     -1.802830      6.391042
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.546220463161
  N      -3.402842     -3.855690      2.252292
  C      -3.412909     -4.868522      1.194361
  C      -2.905998     -6.184366      1.753033
  N      -3.695076     -6.497652      2.961873
  C      -4.999150     -7.116201      2.645092
  C      -6.012163     -6.634296      3.661171
  N      -5.989872     -5.162681      3.692875
  Mo     -4.185492     -4.411485      3.992466
  N      -3.151617     -5.360577      5.408361
  C      -2.163933     -6.298530      4.848379
  C      -2.912598     -7.275207      3.954276
  H      -1.643882     -6.859148      5.633396
  H      -1.381635     -5.771614      4.272297
  H      -3.613965     -7.852442      4.571528
  H      -2.234749     -7.979635      3.443340
  H      -7.007628     -7.013171      3.405945
  H      -5.767401     -7.052543      4.654194
  H      -5.304944     -6.784492      1.644095
  H      -4.916968     -8.216310      2.633365
  H      -2.792770     -4.580242      0.341063
  H      -4.440177     -4.997096      0.808160
  H      -1.854697     -6.064700      2.051386
  H      -2.968551     -7.008383      1.020069
  C       1.339578     -1.535647      2.531317
  N       0.087753     -0.824025      2.779864
  C      -0.767154     -1.478605      3.766317
  C      -1.493258     -2.736956      3.274380
  C      -2.533991     -2.627439      2.126179
  C      -1.778352     -2.539174      0.779700
  C      -2.623191     -2.196797     -0.455188
  C      -3.501991     -0.967261     -0.224614
  C      -4.324186     -1.142507      1.050946
  C      -3.402253     -1.359467      2.248945
  C     -10.152215     -6.208529      5.918432
  N      -8.750940     -6.569534      5.717075
  C      -7.812511     -5.518927      6.115616
  C      -7.785224     -4.284784      5.211558
  C      -7.318195     -4.446822      3.742417
  C      -8.399447     -5.185988      2.921491
  C      -8.088405     -5.322041      1.426516
  C      -7.487038     -4.027647      0.840730
  C      -7.828928     -2.840422      1.738640
  C      -7.174129     -3.019303      3.113306
  C      -3.368801     -0.758087      8.807374
  N      -3.014380     -1.657553      7.704998
  C      -2.248528     -2.830014      8.163672
  C      -2.039897     -3.836826      7.026346
  C      -3.064746     -5.007061      6.869131
  C      -2.574233     -6.224983      7.690286
  C      -2.665788     -6.028691      9.209652
  C      -4.076675     -5.604494      9.680579
  C      -5.039311     -5.522011      8.498731
  C      -4.494437     -4.630135      7.379967
  H       1.896783     -1.784205      3.458943
  H       1.986570     -0.923840      1.888888
  H       1.141802     -2.477955      1.999142
  H       0.299995      0.119811      3.104815
  H      -0.190201     -1.779633      4.671856
  H      -1.515166     -0.744296      4.102838
  H      -0.763636     -3.514202      2.989289
  H      -2.008859     -3.138505      4.164991
  H      -1.185516     -3.454572      0.618136
  H      -1.044112     -1.731745      0.934286
  H      -1.949508     -2.036449     -1.311433
  H      -3.280664     -3.035106     -0.736723
  H      -4.154382     -0.798502     -1.094929
  H      -2.867955     -0.069212     -0.121658
  H      -4.957511     -0.259361      1.228503
  H      -5.005389     -2.004199      0.947197
  H      -3.987417     -1.411350      3.174151
  H      -2.730175     -0.490471      2.335195
  H     -10.366808     -5.818186      6.935516
  H     -10.452489     -5.436136      5.195394
  H     -10.785425     -7.088541      5.742617
  H      -8.544176     -7.406509      6.263992
  H      -8.020969     -5.156217      7.147451
  H      -6.809437     -5.967391      6.143931
  H      -7.122296     -3.545951      5.691011
  H      -8.781758     -3.813670      5.191625
  H      -8.656903     -6.148126      3.381486
  H      -9.307425     -4.573277      3.038244
  H      -9.026278     -5.570854      0.906081
  H      -7.412506     -6.171770      1.245194
  H      -7.838964     -3.867734     -0.188951
  H      -6.388466     -4.107784      0.786985
  H      -8.923378     -2.741172      1.827684
  H      -7.470334     -1.897590      1.297830
  H      -6.106966     -2.795038      2.997888
  H      -7.564619     -2.272922      3.820900
  H      -4.101901     -1.257741      9.457699
  H      -3.831441      0.154656      8.408088
  H      -2.503044     -0.466745      9.432538
  H      -2.427042     -1.144115      7.039442
  H      -2.805178     -3.272740      9.001586
  H      -1.266899     -2.526111      8.578352
  H      -2.036959     -3.258576      6.091768
  H      -1.034340     -4.278464      7.108153
  H      -1.524586     -6.448683      7.452654
  H      -3.166017     -7.106440      7.394077
  H      -2.368253     -6.973192      9.687969
  H      -1.913409     -5.289870      9.525079
  H      -4.462647     -6.307435     10.433101
  H      -4.033637     -4.621728     10.178551
  H      -6.016724     -5.132930      8.821841
  H      -5.232962     -6.533729      8.105393
  H      -4.498833     -3.585908      7.723211
  H      -5.189718     -4.674677      6.535292
  N      -4.578494     -2.904651      4.803497
  N      -4.940026     -1.831927      5.487628
  H      -4.749804     -0.966325      4.962433
  H      -4.414594     -1.803705      6.399790
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.547200541906
  N      -3.380736     -3.865058      2.274657
  C      -3.394697     -4.867895      1.211313
  C      -2.903029     -6.190596      1.764547
  N      -3.701702     -6.503123      2.965030
  C      -5.003715     -7.113721      2.634086
  C      -6.020714     -6.629276      3.641273
  N      -5.990406     -5.160312      3.673304
  Mo     -4.185812     -4.423198      4.000793
  N      -3.158281     -5.373546      5.414380
  C      -2.180148     -6.318833      4.857404
  C      -2.933308     -7.287206      3.960587
  H      -1.669557     -6.886623      5.643594
  H      -1.390262     -5.799185      4.285134
  H      -3.643920     -7.856876      4.574435
  H      -2.259851     -7.998826      3.453694
  H      -7.016547     -7.003275      3.379832
  H      -5.786659     -7.050134      4.635626
  H      -5.298000     -6.778377      1.630710
  H      -4.926913     -8.214216      2.620321
  H      -2.763947     -4.579792      0.365794
  H      -4.419864     -4.984974      0.815401
  H      -1.852030     -6.083275      2.068375
  H      -2.970020     -7.009448      1.026295
  C       1.344178     -1.526655      2.517743
  N       0.093961     -0.813126      2.768540
  C      -0.757601     -1.462883      3.761569
  C      -1.480751     -2.726322      3.278538
  C      -2.531773     -2.626281      2.141066
  C      -1.787183     -2.527722      0.788767
  C      -2.642856     -2.190659     -0.440072
  C      -3.535663     -0.972896     -0.199978
  C      -4.345382     -1.160626      1.081744
  C      -3.411132     -1.367290      2.272032
  C     -10.127376     -6.222843      5.906663
  N      -8.721943     -6.573581      5.714047
  C      -7.795422     -5.510666      6.109261
  C      -7.778052     -4.280210      5.200194
  C      -7.315527     -4.443957      3.729061
  C      -8.402028     -5.179747      2.912040
  C      -8.092338     -5.322509      1.417719
  C      -7.483569     -4.033243      0.828970
  C      -7.819946     -2.840997      1.722380
  C      -7.171166     -3.016762      3.100738
  C      -3.324232     -0.736338      8.791526
  N      -2.987291     -1.648556      7.692854
  C      -2.245378     -2.834788      8.159340
  C      -2.044061     -3.843202      7.022290
  C      -3.071587     -5.011589      6.871666
  C      -2.582779     -6.225204      7.699229
  C      -2.680923     -6.024261      9.217486
  C      -4.094205     -5.599282      9.680634
  C      -5.051966     -5.519078      8.494582
  C      -4.500711     -4.628186      7.378294
  H       1.901603     -1.777642      3.444642
  H       1.991793     -0.914776      1.876051
  H       1.144639     -2.467787      1.984116
  H       0.308301      0.132196      3.087621
  H      -0.178042     -1.756723      4.667895
  H      -1.506491     -0.727762      4.094100
  H      -0.748435     -3.498972      2.987928
  H      -1.988223     -3.131433      4.169260
  H      -1.186773     -3.436955      0.621048
  H      -1.059400     -1.713871      0.940299
  H      -1.975022     -2.017099     -1.298353
  H      -3.290461     -3.036239     -0.723207
  H      -4.197188     -0.811298     -1.064735
  H      -2.912432     -0.067005     -0.100222
  H      -4.989140     -0.286380      1.265712
  H      -5.014777     -2.031514      0.982120
  H      -3.986001     -1.425348      3.203277
  H      -2.747516     -0.491273      2.351836
  H     -10.347910     -5.819998      6.917500
  H     -10.432696     -5.463649      5.171965
  H     -10.751912     -7.111186      5.742206
  H      -8.510623     -7.402627      6.271326
  H      -8.010392     -5.145216      7.138726
  H      -6.787634     -5.947897      6.141542
  H      -7.116131     -3.537158      5.674253
  H      -8.776901     -3.813839      5.182672
  H      -8.661010     -6.140166      3.374830
  H      -9.306071     -4.561186      3.027693
  H      -9.031401     -5.568038      0.897880
  H      -7.420465     -6.176147      1.239523
  H      -7.834240     -3.873799     -0.201209
  H      -6.385633     -4.121185      0.775821
  H      -8.914075     -2.735402      1.808415
  H      -7.455815     -1.902040      1.278133
  H      -6.104031     -2.789279      2.993902
  H      -7.570129     -2.272222      3.805600
  H      -4.065013     -1.218830      9.445581
  H      -3.769622      0.182820      8.387665
  H      -2.451076     -0.459665      9.412407
  H      -2.383492     -1.150416      7.030339
  H      -2.817850     -3.267841      8.991534
  H      -1.263942     -2.544023      8.582868
  H      -2.047290     -3.266474      6.086622
  H      -1.038901     -4.286576      7.097974
  H      -1.532118     -6.448144      7.465135
  H      -3.172541     -7.108511      7.404525
  H      -2.386186     -6.968034      9.698963
  H      -1.929966     -5.285005      9.535241
  H      -4.483097     -6.299671     10.433992
  H      -4.053798     -4.614752     10.175367
  H      -6.029938     -5.127722      8.813220
  H      -5.245660     -6.530635      8.101104
  H      -4.502885     -3.585233      7.725065
  H      -5.193003     -4.667521      6.530869
  N      -4.575853     -2.923850      4.818937
  N      -4.941967     -1.859875      5.517161
  H      -4.809863     -0.987498      4.984615
  H      -4.391418     -1.814814      6.419027
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.547846415801
  N      -3.363525     -3.873930      2.293955
  C      -3.381224     -4.870093      1.226891
  C      -2.902185     -6.198038      1.777008
  N      -3.708073     -6.509328      2.971574
  C      -5.008620     -7.114945      2.630974
  C      -6.028799     -6.628578      3.632120
  N      -5.993069     -5.161306      3.663887
  Mo     -4.187864     -4.433685      4.008956
  N      -3.162027     -5.382849      5.421310
  C      -2.191536     -6.334327      4.866624
  C      -2.949530     -7.297208      3.969609
  H      -1.687630     -6.907078      5.653576
  H      -1.396355     -5.821017      4.295940
  H      -3.666602     -7.860013      4.582397
  H      -2.280193     -8.015158      3.466075
  H      -7.024777     -6.999617      3.366526
  H      -5.802111     -7.051170      4.627384
  H      -5.295001     -6.777720      1.625853
  H      -4.935287     -8.215675      2.616311
  H      -2.741677     -4.583681      0.387372
  H      -4.404649     -4.977847      0.823250
  H      -1.851474     -6.100272      2.084771
  H      -2.972752     -7.013127      1.035024
  C       1.343088     -1.514096      2.501952
  N       0.093692     -0.800238      2.755431
  C      -0.753239     -1.446066      3.755363
  C      -1.472053     -2.715469      3.281960
  C      -2.531215     -2.626239      2.152443
  C      -1.795086     -2.520893      0.795604
  C      -2.659064     -2.191027     -0.429280
  C      -3.563712     -0.982884     -0.183926
  C      -4.363607     -1.178833      1.102671
  C      -3.420035     -1.374710      2.287530
  C     -10.140790     -6.225763      5.876909
  N      -8.735088     -6.580343      5.691614
  C      -7.808615     -5.520718      6.096113
  C      -7.782442     -4.286459      5.192603
  C      -7.315759     -4.444938      3.721728
  C      -8.402256     -5.174517      2.899408
  C      -8.085188     -5.316879      1.406711
  C      -7.465879     -4.030035      0.824027
  C      -7.802073     -2.836592      1.715999
  C      -7.166838     -3.015495      3.100546
  C      -3.281513     -0.720917      8.790124
  N      -2.963181     -1.640290      7.690863
  C      -2.233479     -2.835750      8.156314
  C      -2.043415     -3.843136      7.016363
  C      -3.071129     -5.012494      6.875361
  C      -2.578046     -6.221080      7.707256
  C      -2.677019     -6.015768      9.224761
  C      -4.092076     -5.594435      9.685881
  C      -5.049638     -5.518966      8.499231
  C      -4.498959     -4.627170      7.383511
  H       1.901998     -1.765669      3.427818
  H       1.989751     -0.901909      1.859668
  H       1.142489     -2.454886      1.968149
  H       0.309016      0.146822      3.068464
  H      -0.170148     -1.731769      4.662074
  H      -1.503818     -0.711153      4.084333
  H      -0.736383     -3.483612      2.987929
  H      -1.972328     -3.123228      4.173572
  H      -1.187589     -3.424700      0.624577
  H      -1.073449     -1.700993      0.943640
  H      -1.995849     -2.007899     -1.289155
  H      -3.297979     -3.043237     -0.712532
  H      -4.232236     -0.829002     -1.044673
  H      -2.949836     -0.070290     -0.087991
  H      -5.016109     -0.311855      1.290117
  H      -5.022850     -2.057393      1.007231
  H      -3.986828     -1.436031      3.223443
  H      -2.763618     -0.492826      2.360799
  H     -10.364716     -5.820244      6.885872
  H     -10.440718     -5.467400      5.139243
  H     -10.766612     -7.113012      5.711766
  H      -8.529653     -7.410187      6.250107
  H      -8.029222     -5.158942      7.125639
  H      -6.801995     -5.960178      6.132121
  H      -7.118020     -3.549658      5.672084
  H      -8.779102     -3.815433      5.174075
  H      -8.664976     -6.135422      3.359271
  H      -9.303699     -4.551780      3.011627
  H      -9.022298     -5.557036      0.880931
  H      -7.416090     -6.173357      1.231602
  H      -7.809132     -3.866923     -0.208043
  H      -6.368297     -4.124943      0.777743
  H      -8.896258     -2.725226      1.793343
  H      -7.429871     -1.899581      1.274575
  H      -6.098814     -2.785728      3.008411
  H      -7.576915     -2.274895      3.803258
  H      -4.021300     -1.193375      9.452166
  H      -3.719714      0.201826      8.386901
  H      -2.399100     -0.453377      9.401297
  H      -2.353426     -1.151455      7.026989
  H      -2.811158     -3.263750      8.987341
  H      -1.250078     -2.553297      8.580109
  H      -2.059875     -3.266107      6.081090
  H      -1.036925     -4.285298      7.079150
  H      -1.526862     -6.441007      7.472592
  H      -3.165087     -7.107458      7.416450
  H      -2.379976     -6.957654      9.708461
  H      -1.928634     -5.273440      9.541321
  H      -4.478990     -6.293927     10.441039
  H      -4.055230     -4.608366     10.177801
  H      -6.028283     -5.128766      8.817148
  H      -5.241474     -6.530998      8.105958
  H      -4.500964     -3.585414      7.733151
  H      -5.191403     -4.663726      6.536149
  N      -4.576646     -2.937996      4.832993
  N      -4.945376     -1.881536      5.541057
  H      -4.878168     -1.010536      4.994800
  H      -4.350538     -1.806318      6.416374
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.548517670258
  N      -3.332885     -3.886979      2.319501
  C      -3.354517     -4.871510      1.243888
  C      -2.899941     -6.209987      1.786662
  N      -3.721020     -6.521280      2.969438
  C      -5.021269     -7.115254      2.611711
  C      -6.045601     -6.626240      3.606099
  N      -6.000316     -5.160710      3.641210
  Mo     -4.192903     -4.451900      4.012419
  N      -3.176197     -5.406833      5.423070
  C      -2.215517     -6.366961      4.871978
  C      -2.979988     -7.318887      3.970662
  H      -1.723534     -6.948165      5.660253
  H      -1.411238     -5.862220      4.306393
  H      -3.708295     -7.872448      4.578829
  H      -2.316832     -8.045467      3.471128
  H      -7.042560     -6.990305      3.333975
  H      -5.829381     -7.054141      4.601357
  H      -5.294914     -6.771609      1.605107
  H      -4.955422     -8.216425      2.592622
  H      -2.698816     -4.587096      0.416158
  H      -4.373986     -4.961300      0.825314
  H      -1.850746     -6.129729      2.104334
  H      -2.974900     -7.017093      1.036547
  C       1.350431     -1.500561      2.509692
  N       0.101507     -0.786786      2.765455
  C      -0.743257     -1.431611      3.768417
  C      -1.454513     -2.707031      3.300298
  C      -2.519164     -2.627888      2.176019
  C      -1.787987     -2.510876      0.816892
  C      -2.656930     -2.185565     -0.405572
  C      -3.576004     -0.989359     -0.153738
  C      -4.369073     -1.198231      1.135049
  C      -3.419387     -1.385689      2.316559
  C     -10.120806     -6.238969      5.883633
  N      -8.715055     -6.589082      5.687876
  C      -7.790036     -5.526411      6.088481
  C      -7.773894     -4.289671      5.188252
  C      -7.318382     -4.441521      3.712882
  C      -8.413712     -5.161807      2.894233
  C      -8.103212     -5.301773      1.399887
  C      -7.475930     -4.017796      0.819543
  C      -7.801020     -2.823744      1.714798
  C      -7.168134     -3.009003      3.099996
  C      -3.271201     -0.689938      8.720728
  N      -2.964887     -1.632008      7.636296
  C      -2.242690     -2.825901      8.120891
  C      -2.055806     -3.845720      6.991692
  C      -3.077791     -5.022095      6.872109
  C      -2.572632     -6.218868      7.713436
  C      -2.669818     -6.001630      9.229333
  C      -4.087584     -5.588348      9.689673
  C      -5.048030     -5.527859      8.504360
  C      -4.504326     -4.637865      7.383887
  H       1.907857     -1.757614      3.435024
  H       1.998602     -0.885357      1.871804
  H       1.149951     -2.438322      1.970434
  H       0.317427      0.161041      3.075719
  H      -0.159290     -1.710087      4.676902
  H      -1.497395     -0.698374      4.092902
  H      -0.713868     -3.469386      3.003453
  H      -1.948910     -3.119929      4.190292
  H      -1.171276     -3.407575      0.641637
  H      -1.074008     -1.684497      0.966088
  H      -1.996030     -1.988793     -1.264280
  H      -3.284635     -3.044432     -0.694216
  H      -4.249396     -0.841793     -1.011829
  H      -2.973324     -0.069373     -0.057470
  H      -5.032103     -0.340175      1.326782
  H      -5.016604     -2.084890      1.038921
  H      -3.979653     -1.452807      3.256066
  H      -2.771210     -0.497605      2.387238
  H     -10.337239     -5.829750      6.892735
  H     -10.430045     -5.485098      5.145208
  H     -10.744518     -7.129461      5.728283
  H      -8.503417     -7.417593      6.246210
  H      -8.005641     -5.167998      7.120242
  H      -6.781170     -5.961695      6.116705
  H      -7.105967     -3.554436      5.664416
  H      -8.771267     -3.819720      5.179628
  H      -8.677895     -6.123350      3.352179
  H      -9.310301     -4.533381      3.012412
  H      -9.043636     -5.533790      0.876356
  H      -7.440376     -6.162205      1.220147
  H      -7.820729     -3.848597     -0.211047
  H      -6.379442     -4.122126      0.769738
  H      -8.894278     -2.704215      1.793242
  H      -7.422838     -1.888873      1.274119
  H      -6.099860     -2.777240      3.015277
  H      -7.583774     -2.273371      3.804903
  H      -4.008244     -1.145392      9.397370
  H      -3.706628      0.227426      8.302663
  H      -2.381847     -0.417243      9.319055
  H      -2.350811     -1.160089      6.964422
  H      -2.826943     -3.240021      8.954222
  H      -1.260221     -2.541185      8.544711
  H      -2.089077     -3.279647      6.050353
  H      -1.045455     -4.280026      7.046605
  H      -1.520489     -6.431953      7.476509
  H      -3.153408     -7.112743      7.433037
  H      -2.364734     -6.937612      9.719488
  H      -1.926812     -5.251071      9.539110
  H      -4.467382     -6.284828     10.451222
  H      -4.057843     -4.598067     10.173665
  H      -6.028527     -5.141830      8.821840
  H      -5.234258     -6.543102      8.116522
  H      -4.508835     -3.595808      7.732037
  H      -5.199617     -4.676963      6.538938
  N      -4.576335     -2.960594      4.843116
  N      -4.946393     -1.914321      5.564617
  H      -4.934812     -1.043937      5.014824
  H      -4.325906     -1.822391      6.423628
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.549146863505
  N      -3.307528     -3.896239      2.337567
  C      -3.328825     -4.874232      1.257042
  C      -2.895267     -6.220204      1.797485
  N      -3.730279     -6.529253      2.970503
  C      -5.029548     -7.115613      2.597950
  C      -6.058246     -6.626228      3.587660
  N      -6.007960     -5.161426      3.626402
  Mo     -4.197937     -4.464715      4.012620
  N      -3.184936     -5.419627      5.424574
  C      -2.234468     -6.391130      4.879081
  C      -3.005249     -7.334213      3.975519
  H      -1.754657     -6.979270      5.669695
  H      -1.420746     -5.896806      4.317820
  H      -3.743801     -7.877551      4.580676
  H      -2.348651     -8.070051      3.480779
  H      -7.055154     -6.986500      3.310290
  H      -5.849472     -7.058699      4.582477
  H      -5.292921     -6.766493      1.590468
  H      -4.967750     -8.216917      2.574672
  H      -2.657271     -4.593480      0.440650
  H      -4.343171     -4.949898      0.822942
  H      -1.848092     -6.153485      2.124542
  H      -2.972521     -7.022395      1.042542
  C       1.347765     -1.468571      2.513369
  N       0.095472     -0.759614      2.765219
  C      -0.746558     -1.403105      3.771997
  C      -1.443934     -2.688312      3.310891
  C      -2.511909     -2.626251      2.188614
  C      -1.783678     -2.503835      0.828090
  C      -2.656400     -2.191150     -0.394719
  C      -3.590472     -1.006024     -0.144180
  C      -4.378367     -1.221515      1.146618
  C      -3.424466     -1.393329      2.327234
  C     -10.122802     -6.241170      5.876003
  N      -8.717261     -6.592025      5.678507
  C      -7.792190     -5.529511      6.080531
  C      -7.776201     -4.292057      5.181338
  C      -7.323751     -4.442038      3.704458
  C      -8.423378     -5.157457      2.887391
  C      -8.112596     -5.300299      1.393315
  C      -7.476422     -4.020670      0.813533
  C      -7.797166     -2.823517      1.706097
  C      -7.172199     -3.008567      3.095242
  C      -3.210303     -0.673124      8.716505
  N      -2.932215     -1.624501      7.631782
  C      -2.227678     -2.831274      8.113671
  C      -2.056927     -3.849748      6.980333
  C      -3.081283     -5.025291      6.870853
  C      -2.572501     -6.216486      7.717300
  C      -2.670998     -5.992928      9.232074
  C      -4.090959     -5.584060      9.689486
  C      -5.050169     -5.528369      8.502840
  C      -4.505486     -4.636691      7.384448
  H       1.903221     -1.723456      3.440466
  H       1.995559     -0.850683      1.877811
  H       1.152862     -2.407007      1.973333
  H       0.306768      0.191259      3.069099
  H      -0.162552     -1.669432      4.684069
  H      -1.507590     -0.673502      4.088275
  H      -0.694724     -3.442718      3.015272
  H      -1.934303     -3.105377      4.200040
  H      -1.156537     -3.393417      0.654195
  H      -1.078968     -1.669161      0.974841
  H      -1.997314     -1.985494     -1.252717
  H      -3.271940     -3.058657     -0.683793
  H      -4.267575     -0.869918     -1.001180
  H      -2.999503     -0.078178     -0.051754
  H      -5.053269     -0.372528      1.337008
  H      -5.012423     -2.117613      1.052930
  H      -3.979784     -1.461787      3.269517
  H      -2.785236     -0.498474      2.391609
  H     -10.336824     -5.828923      6.884311
  H     -10.433532     -5.489581      5.135999
  H     -10.746770     -7.132139      5.724999
  H      -8.506226     -7.420247      6.237521
  H      -8.008538     -5.172058      7.112341
  H      -6.783080     -5.964176      6.108738
  H      -7.105689     -3.559270      5.657124
  H      -8.773001     -3.820978      5.175249
  H      -8.689680     -6.118246      3.345656
  H      -9.316629     -4.524464      3.005402
  H      -9.053650     -5.527160      0.868752
  H      -7.454090     -6.164339      1.215243
  H      -7.817952     -3.849726     -0.217802
  H      -6.380699     -4.132845      0.766327
  H      -8.890012     -2.698324      1.780526
  H      -7.413272     -1.891657      1.264313
  H      -6.103836     -2.774013      3.020858
  H      -7.597432     -2.276013      3.797752
  H      -3.944278     -1.114408      9.405313
  H      -3.637200      0.248715      8.299789
  H      -2.308126     -0.412416      9.300178
  H      -2.313019     -1.166458      6.955211
  H      -2.818639     -3.238309      8.945631
  H      -1.241897     -2.559810      8.537591
  H      -2.104923     -3.283151      6.040480
  H      -1.046292     -4.284729      7.019196
  H      -1.519856     -6.426816      7.480139
  H      -3.150487     -7.113677      7.442022
  H      -2.362871     -6.926060      9.725662
  H      -1.931399     -5.238252      9.539821
  H      -4.468873     -6.279724     10.452623
  H      -4.065564     -4.592199     10.170418
  H      -6.031444     -5.143279      8.818928
  H      -5.234203     -6.543843      8.114876
  H      -4.507265     -3.596687      7.737865
  H      -5.201138     -4.669072      6.539512
  N      -4.579903     -2.976990      4.848188
  N      -4.952900     -1.939969      5.580973
  H      -5.006967     -1.072752      5.029519
  H      -4.309986     -1.824316      6.424818
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.549747317272
  N      -3.279853     -3.907079      2.358376
  C      -3.299232     -4.878718      1.272186
  C      -2.890211     -6.232637      1.810392
  N      -3.740839     -6.539243      2.972703
  C      -5.040131     -7.115638      2.584390
  C      -6.072734     -6.626755      3.570404
  N      -6.016417     -5.162426      3.615652
  Mo     -4.202498     -4.479304      4.014524
  N      -3.193388     -5.437244      5.427406
  C      -2.253749     -6.421016      4.887437
  C      -3.032336     -7.353459      3.980697
  H      -1.787530     -7.016872      5.680388
  H      -1.429692     -5.938098      4.331211
  H      -3.781271     -7.886402      4.582491
  H      -2.383423     -8.098665      3.489689
  H      -7.069673     -6.981976      3.286622
  H      -5.871636     -7.065767      4.563926
  H      -5.292765     -6.758357      1.577009
  H      -4.983756     -8.217068      2.554650
  H      -2.609522     -4.602976      0.469127
  H      -4.306923     -4.938264      0.819880
  H      -1.845745     -6.180964      2.148452
  H      -2.969563     -7.029249      1.049981
  C       1.342870     -1.429553      2.519727
  N       0.085992     -0.728601      2.770878
  C      -0.751122     -1.374793      3.780291
  C      -1.433023     -2.669903      3.325053
  C      -2.503872     -2.625175      2.204447
  C      -1.778563     -2.494430      0.842790
  C      -2.655382     -2.194171     -0.380142
  C      -3.606915     -1.022720     -0.129547
  C      -4.389591     -1.248176      1.162742
  C      -3.431524     -1.403880      2.342252
  C     -10.128828     -6.238745      5.873604
  N      -8.724372     -6.591861      5.670990
  C      -7.796747     -5.531587      6.073591
  C      -7.779792     -4.293007      5.175878
  C      -7.329167     -4.440550      3.697959
  C      -8.432071     -5.149295      2.879623
  C      -8.118601     -5.292953      1.385885
  C      -7.471374     -4.017556      0.808997
  C      -7.788045     -2.818140      1.699868
  C      -7.173342     -3.005719      3.093508
  C      -3.162655     -0.649316      8.676046
  N      -2.903812     -1.618530      7.601953
  C      -2.217902     -2.832144      8.095978
  C      -2.057535     -3.858039      6.967768
  C      -3.082646     -5.034290      6.871310
  C      -2.568325     -6.219851      7.722210
  C      -2.666488     -5.990490      9.236023
  C      -4.088729     -5.588309      9.692400
  C      -5.048011     -5.537617      8.505369
  C      -4.504314     -4.643169      7.388962
  H       1.897970     -1.683554      3.447288
  H       1.988292     -0.805981      1.887346
  H       1.154893     -2.367647      1.976661
  H       0.290997      0.224764      3.071100
  H      -0.165738     -1.629734      4.694745
  H      -1.519965     -0.650956      4.090807
  H      -0.674752     -3.415701      3.030456
  H      -1.918177     -3.091478      4.213558
  H      -1.139161     -3.375238      0.669008
  H      -1.084888     -1.650418      0.988435
  H      -1.998660     -1.977330     -1.237221
  H      -3.256918     -3.070822     -0.670913
  H      -4.287545     -0.898320     -0.985521
  H      -3.029800     -0.085992     -0.039625
  H      -5.077893     -0.409940      1.352686
  H      -5.008654     -2.154627      1.070087
  H      -3.981918     -1.475316      3.287219
  H      -2.803019     -0.501186      2.401230
  H     -10.338072     -5.825386      6.882449
  H     -10.441539     -5.487409      5.134189
  H     -10.754528     -7.129052      5.726126
  H      -8.513724     -7.421138      6.228664
  H      -8.011799     -5.175182      7.106002
  H      -6.788146     -5.967786      6.100545
  H      -7.106803     -3.563212      5.652281
  H      -8.775745     -3.820130      5.171804
  H      -8.702532     -6.109527      3.336672
  H      -9.321957     -4.511566      2.996782
  H      -9.059682     -5.512928      0.858489
  H      -7.465189     -6.161071      1.209102
  H      -7.807911     -3.843514     -0.223442
  H      -6.376334     -4.137974      0.765780
  H      -8.880459     -2.686330      1.768750
  H      -7.396794     -1.889005      1.258958
  H      -6.104493     -2.770087      3.030887
  H      -7.607721     -2.275960      3.793521
  H      -3.897101     -1.071602      9.376008
  H      -3.580264      0.272203      8.249446
  H      -2.252555     -0.393362      9.249103
  H      -2.277532     -1.179093      6.919501
  H      -2.818698     -3.225466      8.927393
  H      -1.230842     -2.569818      8.522129
  H      -2.117288     -3.297319      6.025721
  H      -1.046374     -4.292359      6.997240
  H      -1.515370     -6.426908      7.483335
  H      -3.143355     -7.120723      7.452938
  H      -2.353110     -6.920207      9.732719
  H      -1.931046     -5.230563      9.540653
  H      -4.463147     -6.284432     10.456816
  H      -4.068369     -4.595333     10.171305
  H      -6.030339     -5.154979      8.821246
  H      -5.229038     -6.553425      8.116889
  H      -4.503637     -3.605337      7.748056
  H      -5.201493     -4.668777      6.545112
  N      -4.580896     -2.993001      4.855178
  N      -4.952615     -1.964470      5.597727
  H      -5.068225     -1.104395      5.046136
  H      -4.284505     -1.823561      6.420322
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.550340411455
  N      -3.253292     -3.915778      2.378068
  C      -3.269605     -4.881856      1.286168
  C      -2.886590     -6.243551      1.822657
  N      -3.753667     -6.547346      2.973831
  C      -5.053010     -7.113391      2.568936
  C      -6.089546     -6.626550      3.552179
  N      -6.027918     -5.162399      3.605719
  Mo     -4.209377     -4.492232      4.015029
  N      -3.204932     -5.454806      5.429696
  C      -2.276165     -6.451612      4.895701
  C      -3.062239     -7.372266      3.984209
  H      -1.824817     -7.055571      5.691048
  H      -1.441017     -5.980489      4.345737
  H      -3.821678     -7.895193      4.581718
  H      -2.421332     -8.126397      3.496164
  H      -7.086132     -6.976950      3.261438
  H      -5.895612     -7.072854      4.543932
  H      -5.294848     -6.745863      1.562639
  H      -5.001765     -8.214804      2.530696
  H      -2.560448     -4.612488      0.497682
  H      -4.269295     -4.924141      0.814118
  H      -1.845532     -6.207228      2.172770
  H      -2.967460     -7.034586      1.056824
  C       1.336767     -1.386084      2.533596
  N       0.073737     -0.694642      2.779951
  C      -0.760151     -1.343496      3.790534
  C      -1.424314     -2.649242      3.340692
  C      -2.493718     -2.623748      2.217829
  C      -1.765990     -2.490452      0.857469
  C      -2.641521     -2.205395     -0.369858
  C      -3.608283     -1.044597     -0.127018
  C      -4.391137     -1.273753      1.164479
  C      -3.434351     -1.411786      2.347223
  C     -10.131862     -6.245984      5.872360
  N      -8.728186     -6.597530      5.660942
  C      -7.799320     -5.539076      6.065546
  C      -7.785645     -4.297083      5.172573
  C      -7.338419     -4.438676      3.693086
  C      -8.444447     -5.141262      2.873687
  C      -8.131286     -5.281465      1.379174
  C      -7.476542     -4.007933      0.806808
  C      -7.790223     -2.809190      1.699484
  C      -7.181971     -3.001157      3.095566
  C      -3.108292     -0.627091      8.640906
  N      -2.874203     -1.612841      7.576079
  C      -2.206232     -2.833914      8.078339
  C      -2.059731     -3.866417      6.953978
  C      -3.085926     -5.043193      6.871501
  C      -2.565011     -6.222313      7.727122
  C      -2.659778     -5.983839      9.239625
  C      -4.083790     -5.588918      9.697094
  C      -5.045148     -5.545569      8.511185
  C      -4.504435     -4.649585      7.394912
  H       1.889871     -1.636668      3.463264
  H       1.980176     -0.757022      1.904660
  H       1.158330     -2.325014      1.988809
  H       0.270336      0.261733      3.076073
  H      -0.175255     -1.585860      4.708757
  H      -1.537912     -0.625904      4.093185
  H      -0.655773     -3.386519      3.051158
  H      -1.906992     -3.073863      4.228205
  H      -1.115147     -3.363848      0.689058
  H      -1.082783     -1.637782      1.001758
  H      -1.983808     -1.982401     -1.224602
  H      -3.229932     -3.090788     -0.660747
  H      -4.288700     -0.933302     -0.984942
  H      -3.043157     -0.100286     -0.040818
  H      -5.091599     -0.444359      1.348423
  H      -4.996786     -2.189139      1.073036
  H      -3.984010     -1.481490      3.292640
  H      -2.814650     -0.502706      2.400255
  H     -10.335774     -5.836685      6.883939
  H     -10.449168     -5.492093      5.137522
  H     -10.757708     -7.136175      5.725052
  H      -8.514971     -7.429679      6.213395
  H      -8.011739     -5.186965      7.099946
  H      -6.790386     -5.974999      6.088078
  H      -7.111383     -3.569647      5.650567
  H      -8.781923     -3.824950      5.172673
  H      -8.716511     -6.102428      3.327858
  H      -9.332325     -4.501291      2.993360
  H      -9.073220     -5.494604      0.850562
  H      -7.482175     -6.152160      1.199846
  H      -7.810376     -3.829242     -0.225691
  H      -6.382005     -4.133971      0.765338
  H      -8.882350     -2.673914      1.765707
  H      -7.395108     -1.880711      1.260870
  H      -6.113302     -2.762876      3.042082
  H      -7.624755     -2.276098      3.795366
  H      -3.840387     -1.030286      9.354359
  H      -3.517978      0.294530      8.206957
  H      -2.188217     -0.376871      9.200173
  H      -2.244625     -1.192283      6.884877
  H      -2.813992     -3.214290      8.910737
  H      -1.216398     -2.582239      8.504056
  H      -2.132586     -3.311059      6.010345
  H      -1.048358     -4.300646      6.971799
  H      -1.512352     -6.426999      7.484822
  H      -3.138001     -7.127017      7.466707
  H      -2.338871     -6.908428      9.741018
  H      -1.928815     -5.216976      9.537547
  H      -4.452827     -6.284916     10.464200
  H      -4.068326     -4.594249     10.172645
  H      -6.028276     -5.165609      8.827836
  H      -5.223094     -6.562415      8.124013
  H      -4.500791     -3.613570      7.758719
  H      -5.204476     -4.669363      6.553335
  N      -4.584445     -3.007876      4.862056
  N      -4.953822     -1.988794      5.614918
  H      -5.130135     -1.136857      5.068064
  H      -4.265507     -1.825913      6.418238
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.550983394101
  N      -3.219276     -3.927876      2.399042
  C      -3.233771     -4.890865      1.302443
  C      -2.879675     -6.259863      1.837991
  N      -3.762694     -6.558405      2.979286
  C      -5.063720     -7.112875      2.559705
  C      -6.102904     -6.627301      3.541569
  N      -6.034436     -5.162962      3.604270
  Mo     -4.209246     -4.506059      4.017096
  N      -3.207216     -5.473996      5.432912
  C      -2.291178     -6.486735      4.906729
  C      -3.087278     -7.394512      3.991118
  H      -1.857676     -7.099011      5.705480
  H      -1.443193     -6.030206      4.363867
  H      -3.856779     -7.906229      4.585523
  H      -2.456572     -8.158454      3.504906
  H      -7.099475     -6.971638      3.243943
  H      -5.916048     -7.081409      4.531175
  H      -5.295419     -6.733793      1.555371
  H      -5.018529     -8.214182      2.511954
  H      -2.504679     -4.630961      0.528802
  H      -4.224825     -4.914488      0.810674
  H      -1.842104     -6.240659      2.199286
  H      -2.964088     -7.045770      1.067530
  C       1.324282     -1.323390      2.517251
  N       0.053385     -0.647193      2.765347
  C      -0.767661     -1.300371      3.783762
  C      -1.410609     -2.620554      3.346812
  C      -2.484010     -2.621674      2.226815
  C      -1.761877     -2.481043      0.863983
  C      -2.644076     -2.214849     -0.362831
  C      -3.631542     -1.071054     -0.121618
  C      -4.406746     -1.309579      1.172852
  C      -3.444607     -1.425435      2.353433
  C     -10.146848     -6.213650      5.877160
  N      -8.746295     -6.574816      5.661039
  C      -7.809054     -5.522811      6.063629
  C      -7.788994     -4.283739      5.166699
  C      -7.340550     -4.431850      3.688280
  C      -8.449110     -5.128307      2.867314
  C      -8.128560     -5.277347      1.374678
  C      -7.453981     -4.014473      0.801532
  C      -7.763919     -2.807531      1.684282
  C      -7.173261     -2.996667      3.088409
  C      -3.076079     -0.620144      8.628451
  N      -2.856463     -1.615293      7.569707
  C      -2.203738     -2.843219      8.076620
  C      -2.063795     -3.876138      6.951436
  C      -3.085297     -5.057751      6.874855
  C      -2.555676     -6.231249      7.732879
  C      -2.654191     -5.988870      9.244394
  C      -4.084237     -5.612190      9.698772
  C      -5.042459     -5.575492      8.509773
  C      -4.504017     -4.669966      7.400543
  H       1.882533     -1.565839      3.445989
  H       1.958521     -0.687087      1.886308
  H       1.156625     -2.265078      1.973840
  H       0.238750      0.313603      3.054146
  H      -0.176205     -1.525367      4.702310
  H      -1.555410     -0.592017      4.082366
  H      -0.630465     -3.347021      3.060931
  H      -1.884267     -3.047536      4.237593
  H      -1.095285     -3.342672      0.696593
  H      -1.093629     -1.615965      1.004160
  H      -1.991427     -1.981142     -1.218616
  H      -3.215485     -3.111806     -0.651610
  H      -4.316531     -0.976096     -0.977863
  H      -3.083735     -0.116088     -0.041428
  H      -5.123198     -0.493614      1.355009
  H      -4.994302     -2.237061      1.084713
  H      -3.987992     -1.496682      3.302470
  H      -2.838726     -0.506597      2.397615
  H     -10.344390     -5.802884      6.889416
  H     -10.461919     -5.457838      5.143290
  H     -10.779147     -7.099650      5.732313
  H      -8.537813     -7.409111      6.211946
  H      -8.018538     -5.166797      7.097331
  H      -6.802901     -5.965458      6.087411
  H      -7.111845     -3.558430      5.643734
  H      -8.783273     -3.807398      5.164343
  H      -8.731020     -6.085395      3.324128
  H      -9.332369     -4.480789      2.980296
  H      -9.069688     -5.480709      0.840855
  H      -7.489018     -6.156396      1.202421
  H      -7.776567     -3.837366     -0.234792
  H      -6.360369     -4.153142      0.770486
  H      -8.855378     -2.662272      1.739123
  H      -7.356786     -1.885256      1.243684
  H      -6.103322     -2.760549      3.049857
  H      -7.626218     -2.269327      3.779506
  H      -3.807154     -1.011642      9.349470
  H      -3.480894      0.301396      8.189738
  H      -2.150605     -0.373240      9.180171
  H      -2.224011     -1.207233      6.873852
  H      -2.819914     -3.217103      8.905821
  H      -1.213566     -2.601633      8.507153
  H      -2.150738     -3.322184      6.009074
  H      -1.050241     -4.305428      6.957253
  H      -1.501567     -6.428151      7.490365
  H      -3.121491     -7.141564      7.476585
  H      -2.321305     -6.907382      9.749108
  H      -1.934042     -5.211136      9.540412
  H      -4.447082     -6.314324     10.463216
  H      -4.081643     -4.618358     10.176316
  H      -6.029887     -5.204988      8.824385
  H      -5.210003     -6.592416      8.118557
  H      -4.502836     -3.637685      7.774660
  H      -5.203639     -4.681492      6.558384
  N      -4.576504     -3.020268      4.867758
  N      -4.936743     -2.008978      5.629537
  H      -5.166712     -1.164874      5.092900
  H      -4.238799     -1.834003      6.422363
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.551549889139
  N      -3.188546     -3.934225      2.417842
  C      -3.201718     -4.895396      1.316846
  C      -2.875530     -6.270962      1.852344
  N      -3.775190     -6.564188      2.983526
  C      -5.077286     -7.107452      2.547846
  C      -6.119868     -6.625192      3.528773
  N      -6.046485     -5.160404      3.601703
  Mo     -4.214235     -4.514703      4.016992
  N      -3.217543     -5.490718      5.435964
  C      -2.313346     -6.519024      4.918194
  C      -3.117113     -7.413157      3.996348
  H      -1.898030     -7.139323      5.720346
  H      -1.452696     -6.076068      4.383763
  H      -3.896915     -7.914799      4.585906
  H      -2.495772     -8.185499      3.511281
  H      -7.115796     -6.964606      3.223589
  H      -5.939297     -7.086959      4.516157
  H      -5.298968     -6.714802      1.546531
  H      -5.037028     -8.208377      2.488532
  H      -2.453826     -4.646103      0.557206
  H      -4.184002     -4.900754      0.807055
  H      -1.842240     -6.267953      2.225793
  H      -2.962151     -7.052031      1.077450
  C       1.315884     -1.259167      2.522677
  N       0.035213     -0.598957      2.763490
  C      -0.779438     -1.256044      3.784465
  C      -1.399716     -2.589993      3.357256
  C      -2.468046     -2.619127      2.231871
  C      -1.740554     -2.485413      0.871139
  C      -2.618458     -2.242402     -0.363394
  C      -3.618901     -1.106266     -0.140042
  C      -4.397828     -1.338547      1.153273
  C      -3.441167     -1.431384      2.340069
  C     -10.154151     -6.221971      5.882985
  N      -8.756117     -6.582271      5.650211
  C      -7.813514     -5.536802      6.056287
  C      -7.796768     -4.290268      5.169534
  C      -7.351564     -4.427461      3.689291
  C      -8.460990     -5.119023      2.865238
  C      -8.142394     -5.258025      1.370589
  C      -7.461829     -3.994739      0.805934
  C      -7.773117     -2.791914      1.693639
  C      -7.187951     -2.987651      3.099291
  C      -3.030357     -0.610384      8.606205
  N      -2.823999     -1.614272      7.553813
  C      -2.192381     -2.850769      8.066431
  C      -2.065527     -3.887582      6.942824
  C      -3.088438     -5.068790      6.877321
  C      -2.554901     -6.238085      7.738806
  C      -2.652125     -5.987997      9.249027
  C      -4.085051     -5.620890      9.703250
  C      -5.043228     -5.586279      8.513578
  C      -4.503831     -4.677194      7.408200
  H       1.873991     -1.490643      3.454267
  H       1.943914     -0.616664      1.891805
  H       1.162955     -2.204911      1.982000
  H       0.206614      0.366291      3.045940
  H      -0.187180     -1.463964      4.706539
  H      -1.578045     -0.556528      4.074839
  H      -0.606746     -3.306927      3.083047
  H      -1.871418     -3.015570      4.249494
  H      -1.062451     -3.340341      0.715938
  H      -1.083519     -1.610981      1.005651
  H      -1.963445     -2.010635     -1.217916
  H      -3.177718     -3.148960     -0.645528
  H      -4.301172     -1.028949     -1.000237
  H      -3.081599     -0.144619     -0.069271
  H      -5.125138     -0.529461      1.322241
  H      -4.973848     -2.273760      1.070395
  H      -3.986937     -1.493988      3.288230
  H      -2.842961     -0.507059      2.374258
  H     -10.342451     -5.824078      6.902143
  H     -10.474754     -5.456471      5.161605
  H     -10.788914     -7.105208      5.732189
  H      -8.544101     -7.424045      6.188265
  H      -8.015610     -5.189474      7.094440
  H      -6.808336     -5.982249      6.070216
  H      -7.118797     -3.568877      5.651502
  H      -8.791532     -3.815040      5.173203
  H      -8.741388     -6.079307      3.316260
  H      -9.345089     -4.473634      2.984180
  H      -9.084962     -5.452331      0.835974
  H      -7.507549     -6.138765      1.190765
  H      -7.780781     -3.811249     -0.230410
  H      -6.368319     -4.136372      0.777688
  H      -8.864828     -2.647810      1.746404
  H      -7.365820     -1.867422      1.258164
  H      -6.119216     -2.745640      3.069481
  H      -7.650928     -2.267800      3.791794
  H      -3.764652     -0.988895      9.330993
  H      -3.425983      0.312631      8.162127
  H      -2.101468     -0.369760      9.154921
  H      -2.186083     -1.220178      6.854812
  H      -2.817767     -3.213552      8.893738
  H      -1.200330     -2.624045      8.500579
  H      -2.164025     -3.337284      5.999734
  H      -1.052373     -4.317609      6.937379
  H      -1.501189     -6.434296      7.493669
  H      -3.119774     -7.151024      7.490283
  H      -2.310696     -6.900653      9.758599
  H      -1.938053     -5.202576      9.539235
  H      -4.443983     -6.326555     10.466264
  H      -4.088169     -4.627702     10.182089
  H      -6.031517     -5.218066      8.828214
  H      -5.208630     -6.603051      8.120747
  H      -4.497011     -3.647865      7.790415
  H      -5.205077     -4.677870      6.567545
  N      -4.575459     -3.027841      4.873707
  N      -4.925319     -2.024239      5.644006
  H      -5.212870     -1.190202      5.121397
  H      -4.217605     -1.833976      6.424632
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.552016235873
  N      -3.154153     -3.942656      2.433063
  C      -3.164679     -4.906024      1.329463
  C      -2.863875     -6.286404      1.866486
  N      -3.778956     -6.573421      2.989742
  C      -5.083155     -7.106076      2.539721
  C      -6.129833     -6.627106      3.519253
  N      -6.050644     -5.161162      3.605048
  Mo     -4.210985     -4.523691      4.016919
  N      -3.219546     -5.509114      5.439497
  C      -2.325078     -6.552610      4.931344
  C      -3.135332     -7.434737      4.002999
  H      -1.927468     -7.179029      5.737540
  H      -1.452414     -6.122156      4.405713
  H      -3.923745     -7.928053      4.588058
  H      -2.522496     -8.213637      3.517607
  H      -7.124527     -6.960526      3.204197
  H      -5.956954     -7.097379      4.504042
  H      -5.295635     -6.699193      1.542148
  H      -5.047455     -8.206410      2.467959
  H      -2.401198     -4.667445      0.581562
  H      -4.139082     -4.896965      0.805025
  H      -1.834850     -6.297901      2.251012
  H      -2.952454     -7.064062      1.088533
  C       1.298638     -1.181268      2.494360
  N       0.007106     -0.542964      2.736508
  C      -0.789814     -1.205924      3.767580
  C      -1.386536     -2.555259      3.356022
  C      -2.454525     -2.616202      2.230461
  C      -1.729265     -2.482774      0.868547
  C      -2.610376     -2.263016     -0.368341
  C      -3.628138     -1.140710     -0.154233
  C      -4.404040     -1.374902      1.140656
  C      -3.446847     -1.443225      2.328161
  C     -10.169901     -6.177936      5.899396
  N      -8.777076     -6.551794      5.658474
  C      -7.821052     -5.516196      6.057714
  C      -7.796993     -4.273408      5.165613
  C      -7.352747     -4.419586      3.686064
  C      -8.465762     -5.106433      2.862658
  C      -8.146572     -5.252281      1.368237
  C      -7.446799     -4.000424      0.801962
  C      -7.754072     -2.789919      1.680617
  C      -7.180867     -2.982378      3.091703
  C      -3.021788     -0.630046      8.629623
  N      -2.811383     -1.625345      7.571228
  C      -2.189344     -2.869621      8.074827
  C      -2.070599     -3.899717      6.943427
  C      -3.089128     -5.085019      6.882329
  C      -2.549090     -6.250273      7.745714
  C      -2.648780     -5.995562      9.254914
  C      -4.087231     -5.647034      9.707291
  C      -5.042774     -5.614922      8.514834
  C      -4.504704     -4.697762      7.415844
  H       1.866151     -1.394185      3.424715
  H       1.911188     -0.532559      1.854590
  H       1.160587     -2.134312      1.962488
  H       0.161844      0.427773      3.009679
  H      -0.188251     -1.394791      4.687812
  H      -1.598801     -0.518127      4.057368
  H      -0.580629     -3.261039      3.091013
  H      -1.850303     -2.978495      4.254309
  H      -1.036600     -3.327206      0.719572
  H      -1.087187     -1.596279      0.996735
  H      -1.958763     -2.027952     -1.224608
  H      -3.154970     -3.180378     -0.643289
  H      -4.311755     -1.081227     -1.014858
  H      -3.105804     -0.170199     -0.092217
  H      -5.145116     -0.576850      1.302149
  H      -4.965074     -2.320227      1.063561
  H      -3.990786     -1.503409      3.277830
  H      -2.861489     -0.510203      2.352523
  H     -10.349327     -5.781517      6.920807
  H     -10.486624     -5.406909      5.182030
  H     -10.814512     -7.054075      5.748651
  H      -8.570444     -7.397239      6.192693
  H      -8.014785     -5.163285      7.095713
  H      -6.820540     -5.972394      6.069704
  H      -7.114851     -3.554151      5.645367
  H      -8.789144     -3.792605      5.167754
  H      -8.754377     -6.062755      3.316847
  H      -9.346488     -4.455720      2.978901
  H      -9.091107     -5.433059      0.832322
  H      -7.524906     -6.142698      1.190298
  H      -7.755362     -3.819374     -0.237994
  H      -6.354495     -4.154108      0.783451
  H      -8.845198     -2.638583      1.725516
  H      -7.338058     -1.870552      1.242641
  H      -6.111304     -2.742115      3.070737
  H      -7.649818     -2.259414      3.777164
  H      -3.759978     -1.014248      9.347789
  H      -3.416062      0.296260      8.190959
  H      -2.096139     -0.392344      9.185270
  H      -2.171567     -1.228155      6.875878
  H      -2.818472     -3.234344      8.898526
  H      -1.196157     -2.655404      8.512808
  H      -2.183218     -3.346403      6.003666
  H      -1.055749     -4.325323      6.923367
  H      -1.494702     -6.441954      7.499694
  H      -3.109508     -7.167286      7.502277
  H      -2.294130     -6.900708      9.768857
  H      -1.945927     -5.198759      9.541372
  H      -4.440334     -6.361542     10.464813
  H      -4.102098     -4.656785     10.191952
  H      -6.034433     -5.254677      8.828221
  H      -5.200166     -6.631502      8.118151
  H      -4.498502     -3.671413      7.806711
  H      -5.205921     -4.690467      6.575246
  N      -4.563709     -3.032894      4.876447
  N      -4.896356     -2.033875      5.651673
  H      -5.224584     -1.206093      5.145665
  H      -4.191149     -1.844617      6.433453
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.552305847492
  N      -3.126326     -3.945521      2.447455
  C      -3.128015     -4.913780      1.342638
  C      -2.846668     -6.297086      1.883427
  N      -3.779844     -6.580136      2.996761
  C      -5.084201     -7.101170      2.527018
  C      -6.138360     -6.630168      3.502505
  N      -6.053900     -5.163599      3.607460
  Mo     -4.209250     -4.529283      4.020682
  N      -3.228528     -5.529063      5.448254
  C      -2.342129     -6.587288      4.950089
  C      -3.154129     -7.456563      4.010926
  H      -1.962310     -7.219079      5.760645
  H      -1.457519     -6.168105      4.435143
  H      -3.952720     -7.943966      4.587028
  H      -2.546892     -8.239232      3.524772
  H      -7.130097     -6.956139      3.171111
  H      -5.977151     -7.111762      4.483978
  H      -5.285402     -6.675671      1.534700
  H      -5.051993     -8.200338      2.438062
  H      -2.351680     -4.682437      0.605443
  H      -4.094621     -4.896815      0.804766
  H      -1.823231     -6.318310      2.282229
  H      -2.931659     -7.072627      1.102991
  C       1.280332     -1.092762      2.484186
  N      -0.024559     -0.483272      2.729665
  C      -0.803239     -1.161961      3.763506
  C      -1.378837     -2.522618      3.358066
  C      -2.442900     -2.610614      2.230168
  C      -1.716284     -2.479370      0.868811
  C      -2.597462     -2.283023     -0.372318
  C      -3.629462     -1.171902     -0.170831
  C      -4.406544     -1.405101      1.123663
  C      -3.452828     -1.450773      2.314392
  C     -10.181425     -6.161989      5.914371
  N      -8.794389     -6.545299      5.657887
  C      -7.824674     -5.521762      6.052741
  C      -7.796737     -4.275057      5.165853
  C      -7.356094     -4.417717      3.684860
  C      -8.470207     -5.101899      2.860549
  C      -8.157636     -5.240753      1.363624
  C      -7.447854     -3.992481      0.802819
  C      -7.756465     -2.782641      1.682213
  C      -7.185834     -2.978248      3.093943
  C      -2.981762     -0.637112      8.601414
  N      -2.755890     -1.635538      7.550597
  C      -2.167079     -2.888669      8.068409
  C      -2.061400     -3.928312      6.944370
  C      -3.093082     -5.103017      6.891973
  C      -2.565359     -6.271518      7.759617
  C      -2.664320     -6.011097      9.267828
  C      -4.102832     -5.658512      9.718045
  C      -5.055030     -5.611460      8.522675
  C      -4.503421     -4.697948      7.427722
  H       1.858437     -1.285746      3.412451
  H       1.873794     -0.434424      1.836073
  H       1.161307     -2.052605      1.959756
  H       0.108534      0.490890      3.002309
  H      -0.192595     -1.340463      4.679831
  H      -1.621910     -0.488524      4.059987
  H      -0.560959     -3.217889      3.102241
  H      -1.837128     -2.942866      4.260288
  H      -1.010362     -3.314465      0.728445
  H      -1.088838     -1.581596      0.991564
  H      -1.947278     -2.048682     -1.229958
  H      -3.129996     -3.209893     -0.638494
  H      -4.311626     -1.128283     -1.033758
  H      -3.119441     -0.194284     -0.116331
  H      -5.158860     -0.615530      1.275075
  H      -4.956115     -2.358327      1.052589
  H      -3.999201     -1.509531      3.263114
  H      -2.879638     -0.509764      2.331993
  H     -10.350112     -5.777053      6.942180
  H     -10.496895     -5.378985      5.209244
  H     -10.835406     -7.030126      5.756874
  H      -8.589169     -7.398027      6.180895
  H      -8.005212     -5.171591      7.094306
  H      -6.828798     -5.988675      6.054008
  H      -7.110365     -3.561016      5.648205
  H      -8.786820     -3.789797      5.172487
  H      -8.758437     -6.059624      3.312218
  H      -9.352110     -4.453544      2.983067
  H      -9.106283     -5.406869      0.830049
  H      -7.546926     -6.136877      1.175991
  H      -7.749144     -3.809121     -0.238974
  H      -6.356037     -4.151221      0.791063
  H      -8.847994     -2.632689      1.725400
  H      -7.340200     -1.862112      1.246968
  H      -6.116868     -2.734792      3.075060
  H      -7.657821     -2.257948      3.780357
  H      -3.745362     -1.011669      9.298437
  H      -3.352684      0.293910      8.152000
  H      -2.069968     -0.408928      9.183706
  H      -2.096786     -1.248069      6.866916
  H      -2.812661     -3.234798      8.887420
  H      -1.173921     -2.696485      8.516867
  H      -2.167862     -3.380979      5.999951
  H      -1.051757     -4.366518      6.926638
  H      -1.513285     -6.476092      7.513607
  H      -3.135965     -7.183623      7.521166
  H      -2.310729     -6.913911      9.786699
  H      -1.960263     -5.214138      9.550711
  H      -4.462441     -6.378261     10.467638
  H      -4.113302     -4.672550     10.211577
  H      -6.043720     -5.241902      8.834919
  H      -5.222696     -6.625621      8.123059
  H      -4.481660     -3.673145      7.822973
  H      -5.204319     -4.676117      6.587635
  N      -4.554875     -3.034615      4.883487
  N      -4.866875     -2.036033      5.659883
  H      -5.236305     -1.217685      5.168407
  H      -4.157138     -1.840569      6.434709
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.552424081361
  N      -3.113394     -3.946115      2.447852
  C      -3.108371     -4.919249      1.344030
  C      -2.835321     -6.303185      1.888970
  N      -3.779762     -6.584165      2.995335
  C      -5.084216     -7.097664      2.514250
  C      -6.143842     -6.630466      3.487113
  N      -6.054754     -5.163766      3.604018
  Mo     -4.208416     -4.530190      4.017064
  N      -3.239630     -5.540232      5.449523
  C      -2.354665     -6.604932      4.957614
  C      -3.164999     -7.468449      4.010971
  H      -1.983729     -7.238035      5.771008
  H      -1.464196     -6.190557      4.448977
  H      -3.969796     -7.953694      4.580063
  H      -2.558789     -8.251715      3.524767
  H      -7.133454     -6.949871      3.144096
  H      -5.991622     -7.118888      4.466691
  H      -5.279329     -6.661503      1.525144
  H      -5.054395     -8.196018      2.415092
  H      -2.326367     -4.690851      0.611888
  H      -4.070963     -4.900799      0.799471
  H      -1.815983     -6.327020      2.298090
  H      -2.915027     -7.078877      1.108129
  C       1.268809     -1.050056      2.465105
  N      -0.043948     -0.456236      2.706076
  C      -0.811110     -1.135827      3.748355
  C      -1.374472     -2.505495      3.354443
  C      -2.430840     -2.610912      2.221017
  C      -1.694639     -2.492252      0.863609
  C      -2.567091     -2.313528     -0.386165
  C      -3.601100     -1.201239     -0.205391
  C      -4.387898     -1.420623      1.085532
  C      -3.444521     -1.452457      2.284712
  C     -10.180558     -6.137464      5.932432
  N      -8.799616     -6.532150      5.663542
  C      -7.816458     -5.519898      6.052606
  C      -7.785765     -4.270538      5.169814
  C      -7.355615     -4.412466      3.686005
  C      -8.477283     -5.092746      2.869124
  C      -8.181042     -5.227173      1.368379
  C      -7.465083     -3.983255      0.806951
  C      -7.766456     -2.773370      1.688677
  C      -7.185814     -2.972739      3.095675
  C      -3.018849     -0.676158      8.664940
  N      -2.785821     -1.647771      7.591461
  C      -2.170839     -2.900636      8.075698
  C      -2.075921     -3.926307      6.936828
  C      -3.100127     -5.108076      6.892174
  C      -2.560613     -6.269890      7.761473
  C      -2.651895     -6.001120      9.268605
  C      -4.091778     -5.663412      9.726300
  C      -5.050053     -5.623674      8.535297
  C      -4.510790     -4.710775      7.433917
  H       1.855234     -1.215471      3.393482
  H       1.848321     -0.396069      1.800151
  H       1.161113     -2.022017      1.960979
  H       0.075723      0.522707      2.967931
  H      -0.195059     -1.302531      4.663387
  H      -1.635630     -0.469512      4.045333
  H      -0.549573     -3.196826      3.110599
  H      -1.832759     -2.919195      4.262200
  H      -0.983965     -3.325658      0.738217
  H      -1.072758     -1.589907      0.981384
  H      -1.911563     -2.090294     -1.242666
  H      -3.097155     -3.244380     -0.642996
  H      -4.276605     -1.167240     -1.074035
  H      -3.092233     -0.222654     -0.157733
  H      -5.141591     -0.629570      1.221672
  H      -4.937848     -2.374283      1.021069
  H      -3.999592     -1.503717      3.228385
  H      -2.873514     -0.509818      2.298810
  H     -10.339442     -5.759832      6.964587
  H     -10.492773     -5.345239      5.236167
  H     -10.844362     -6.997428      5.771131
  H      -8.597521     -7.390041      6.179014
  H      -7.983069     -5.171447      7.097195
  H      -6.825208     -5.996758      6.042597
  H      -7.091870     -3.562321      5.649971
  H      -8.772511     -3.778564      5.184870
  H      -8.764608     -6.050498      3.321489
  H      -9.357410     -4.443899      3.002387
  H      -9.137101     -5.379435      0.843939
  H      -7.582697     -6.129006      1.168266
  H      -7.766389     -3.798296     -0.234551
  H      -6.374160     -4.147807      0.794268
  H      -8.857580     -2.622568      1.739000
  H      -7.351595     -1.852692      1.252656
  H      -6.116279     -2.731583      3.067764
  H      -7.649198     -2.251639      3.787158
  H      -3.771801     -1.077845      9.358614
  H      -3.407885      0.258559      8.239028
  H      -2.107303     -0.445036      9.246526
  H      -2.145087     -1.233919      6.907019
  H      -2.794266     -3.265865      8.903476
  H      -1.170731     -2.705310      8.507007
  H      -2.200096     -3.371192      5.999011
  H      -1.063359     -4.356691      6.899125
  H      -1.509184     -6.470770      7.510037
  H      -3.128243     -7.186156      7.531839
  H      -2.282696     -6.895082      9.791868
  H      -1.956177     -5.193096      9.540640
  H      -4.441116     -6.389577     10.474588
  H      -4.109277     -4.679479     10.223456
  H      -6.039879     -5.260726      8.851489
  H      -5.212754     -6.640291      8.139728
  H      -4.494581     -3.683393      7.822956
  H      -5.216595     -4.698436      6.597495
  N      -4.548760     -3.033192      4.880586
  N      -4.844670     -2.031169      5.655309
  H      -5.210613     -1.208071      5.169682
  H      -4.144432     -1.853704      6.442984
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.552608498087
  N      -3.113547     -3.949507      2.447516
  C      -3.095116     -4.926181      1.346051
  C      -2.821163     -6.308548      1.894912
  N      -3.774994     -6.590540      2.993468
  C      -5.077575     -7.098853      2.501910
  C      -6.143651     -6.635347      3.470141
  N      -6.051792     -5.169500      3.598395
  Mo     -4.207522     -4.535732      4.017438
  N      -3.248020     -5.551689      5.453194
  C      -2.364276     -6.619904      4.964966
  C      -3.170728     -7.479351      4.011711
  H      -1.999613     -7.254251      5.780166
  H      -1.469450     -6.208954      4.461313
  H      -3.981326     -7.963706      4.573232
  H      -2.562931     -8.262636      3.527613
  H      -7.130795     -6.948869      3.115283
  H      -6.001385     -7.130653      4.447723
  H      -5.266968     -6.656749      1.514195
  H      -5.049016     -8.196693      2.396302
  H      -2.310230     -4.694552      0.618438
  H      -4.054229     -4.914461      0.795164
  H      -1.805439     -6.328639      2.313291
  H      -2.891746     -7.085612      1.114440
  C       1.254147     -1.017894      2.477288
  N      -0.065287     -0.439626      2.719361
  C      -0.824752     -1.131042      3.758914
  C      -1.381440     -2.502707      3.360464
  C      -2.435502     -2.611077      2.224932
  C      -1.696372     -2.483893      0.869546
  C      -2.566500     -2.308492     -0.382342
  C      -3.607880     -1.203177     -0.201673
  C      -4.397020     -1.430796      1.086430
  C      -3.457178     -1.459162      2.288562
  C     -10.173820     -6.133390      5.938923
  N      -8.793866     -6.531049      5.670434
  C      -7.808522     -5.518530      6.053064
  C      -7.778218     -4.271146      5.167245
  C      -7.352038     -4.415149      3.682142
  C      -8.477459     -5.092047      2.867760
  C      -8.189553     -5.223391      1.365018
  C      -7.469412     -3.981657      0.804408
  C      -7.766529     -2.772247      1.688139
  C      -7.179428     -2.975481      3.091827
  C      -2.993280     -0.675507      8.630494
  N      -2.754201     -1.654469      7.564756
  C      -2.155085     -2.909213      8.063486
  C      -2.065289     -3.946952      6.935352
  C      -3.103974     -5.116318      6.894914
  C      -2.578245     -6.281859      7.767998
  C      -2.664398     -6.008498      9.274547
  C      -4.099482     -5.653251      9.733552
  C      -5.058150     -5.601770      8.543465
  C      -4.509572     -4.700644      7.437089
  H       1.845813     -1.170667      3.404540
  H       1.823153     -0.360707      1.806340
  H       1.156574     -1.994154      1.979394
  H       0.042628      0.539796      2.984561
  H      -0.205589     -1.298841      4.671673
  H      -1.653589     -0.472760      4.062089
  H      -0.553313     -3.190425      3.116894
  H      -1.837977     -2.917750      4.268490
  H      -0.978995     -3.311611      0.744778
  H      -1.082166     -1.576864      0.991497
  H      -1.910240     -2.079973     -1.236913
  H      -3.090604     -3.241976     -0.641931
  H      -4.280863     -1.170194     -1.072361
  H      -3.105187     -0.221598     -0.149026
  H      -5.155604     -0.644200      1.222096
  H      -4.941674     -2.387389      1.019321
  H      -4.016220     -1.519361      3.229473
  H      -2.893630     -0.512114      2.309014
  H     -10.332089     -5.752904      6.970199
  H     -10.484789     -5.342223      5.240833
  H     -10.839355     -6.992466      5.779669
  H      -8.591857     -7.387040      6.189021
  H      -7.971360     -5.166625      7.097140
  H      -6.817826     -5.996731      6.041448
  H      -7.081844     -3.563013      5.644052
  H      -8.763880     -3.776925      5.184614
  H      -8.765313     -6.049715      3.319990
  H      -9.355757     -4.441695      3.006144
  H      -9.149733     -5.366608      0.845431
  H      -7.598922     -6.128736      1.157125
  H      -7.769602     -3.795265     -0.237191
  H      -6.378977     -4.149537      0.792322
  H      -8.857307     -2.619955      1.742609
  H      -7.351345     -1.851423      1.252478
  H      -6.109083     -2.738897      3.056358
  H      -7.633865     -2.252408      3.787203
  H      -3.761858     -1.065806      9.313536
  H      -3.364703      0.261923      8.194827
  H      -2.088654     -0.452012      9.225699
  H      -2.102293     -1.248521      6.885688
  H      -2.785685     -3.259734      8.892215
  H      -1.154760     -2.720676      8.497299
  H      -2.173510     -3.398472      5.991716
  H      -1.058264     -4.391215      6.910222
  H      -1.529535     -6.496880      7.516854
  H      -3.157665     -7.191388      7.540613
  H      -2.304207     -6.904862      9.800024
  H      -1.959167     -5.207610      9.543273
  H      -4.457589     -6.376529     10.480575
  H      -4.104358     -4.670194     10.232735
  H      -6.042562     -5.224702      8.860096
  H      -5.235575     -6.617213      8.151098
  H      -4.481124     -3.671072      7.819607
  H      -5.216558     -4.686275      6.601840
  N      -4.547943     -3.039099      4.880639
  N      -4.837871     -2.032547      5.652841
  H      -5.206613     -1.211449      5.165507
  H      -4.130239     -1.851758      6.434645
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.552854411369
  N      -3.112888     -3.953200      2.452353
  C      -3.070693     -4.932820      1.354164
  C      -2.798088     -6.313651      1.908849
  N      -3.769426     -6.598656      2.990402
  C      -5.066985     -7.094529      2.476552
  C      -6.145214     -6.638715      3.434179
  N      -6.045648     -5.176149      3.586137
  Mo     -4.205774     -4.545427      4.022825
  N      -3.264802     -5.574023      5.463067
  C      -2.387183     -6.650565      4.981013
  C      -3.187795     -7.497917      4.012720
  H      -2.039008     -7.290766      5.798747
  H      -1.481297     -6.248769      4.489739
  H      -4.011164     -7.978846      4.558155
  H      -2.578686     -8.282715      3.532717
  H      -7.126706     -6.937951      3.053276
  H      -6.026492     -7.149341      4.406844
  H      -5.243696     -6.639780      1.492124
  H      -5.041958     -8.191118      2.356957
  H      -2.277394     -4.695574      0.637924
  H      -4.021491     -4.929544      0.788644
  H      -1.790090     -6.328497      2.345665
  H      -2.851589     -7.091947      1.128095
  C       1.225571     -0.952870      2.497616
  N      -0.106361     -0.403291      2.736896
  C      -0.852983     -1.113047      3.772153
  C      -1.394075     -2.490907      3.369907
  C      -2.442950     -2.610524      2.231613
  C      -1.696487     -2.478675      0.880124
  C      -2.560243     -2.319086     -0.377939
  C      -3.613336     -1.223472     -0.207974
  C      -4.408823     -1.454432      1.075575
  C      -3.477997     -1.469229      2.285293
  C     -10.158372     -6.133792      5.939812
  N      -8.780219     -6.535715      5.670174
  C      -7.791127     -5.525734      6.049075
  C      -7.760681     -4.276151      5.166577
  C      -7.343779     -4.416633      3.678343
  C      -8.477507     -5.086371      2.869919
  C      -8.209509     -5.207112      1.362312
  C      -7.482451     -3.968202      0.805385
  C      -7.770470     -2.762018      1.696277
  C      -7.168226     -2.975488      3.091903
  C      -2.947293     -0.675454      8.573162
  N      -2.704592     -1.669667      7.521684
  C      -2.127712     -2.925211      8.044989
  C      -2.049027     -3.983860      6.936209
  C      -3.111646     -5.131862      6.902532
  C      -2.608616     -6.302089      7.783157
  C      -2.685805     -6.018265      9.287988
  C      -4.113025     -5.635482      9.748531
  C      -5.071471     -5.566422      8.559406
  C      -4.507999     -4.685624      7.444527
  H       1.825045     -1.076930      3.424081
  H       1.775643     -0.293679      1.812924
  H       1.148071     -1.939226      2.016497
  H      -0.021426      0.577682      3.004439
  H      -0.229776     -1.277983      4.682700
  H      -1.691354     -0.469911      4.081973
  H      -0.558850     -3.171190      3.129487
  H      -1.845893     -2.906408      4.278447
  H      -0.967202     -3.297218      0.764163
  H      -1.096101     -1.562754      1.003398
  H      -1.901202     -2.088708     -1.229846
  H      -3.074039     -3.258934     -0.635507
  H      -4.280387     -1.198144     -1.083436
  H      -3.120364     -0.237035     -0.153461
  H      -5.175100     -0.673792      1.202952
  H      -4.945140     -2.415867      1.009884
  H      -4.045651     -1.538680      3.220386
  H      -2.927467     -0.514890      2.311705
  H     -10.315671     -5.754107      6.971599
  H     -10.466558     -5.340464      5.242971
  H     -10.827178     -6.990103      5.779232
  H      -8.579046     -7.391299      6.189755
  H      -7.947743     -5.174740      7.094379
  H      -6.801397     -6.006301      6.031489
  H      -7.058406     -3.572231      5.641056
  H      -8.743585     -3.776808      5.191735
  H      -8.763472     -6.045700      3.319977
  H      -9.352406     -4.434496      3.021972
  H      -9.178859     -5.330555      0.854628
  H      -7.635158     -6.118297      1.134386
  H      -7.781991     -3.776642     -0.235442
  H      -6.392983     -4.142277      0.792474
  H      -8.860413     -2.607758      1.761376
  H      -7.356488     -1.839731      1.262430
  H      -6.096839     -2.747030      3.040967
  H      -7.605368     -2.251278      3.797139
  H      -3.737502     -1.043991      9.243394
  H      -3.290519      0.264839      8.120943
  H      -2.050925     -0.463830      9.184693
  H      -2.037835     -1.278081      6.847670
  H      -2.765797     -3.250629      8.878201
  H      -1.125818     -2.744363      8.478182
  H      -2.132249     -3.447367      5.983708
  H      -1.051810     -4.450394      6.931124
  H      -1.564779     -6.540545      7.532986
  H      -3.207265     -7.200453      7.560912
  H      -2.338901     -6.916745      9.818747
  H      -1.966039     -5.227839      9.549240
  H      -4.485224     -6.353934     10.493381
  H      -4.098410     -4.654168     10.250837
  H      -6.046903     -5.166393      8.875623
  H      -5.272461     -6.579750      8.172766
  H      -4.459952     -3.652757      7.815461
  H      -5.216623     -4.668567      6.611004
  N      -4.542674     -3.051632      4.889822
  N      -4.816842     -2.038331      5.661746
  H      -5.197231     -1.221252      5.176129
  H      -4.089146     -1.853558      6.428042
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553066651253
  N      -3.110284     -3.963751      2.454560
  C      -3.040198     -4.948395      1.362655
  C      -2.776319     -6.327977      1.925970
  N      -3.769220     -6.611547      2.987214
  C      -5.062630     -7.093617      2.452222
  C      -6.153180     -6.640055      3.400121
  N      -6.044614     -5.180628      3.571871
  Mo     -4.206536     -4.559666      4.020773
  N      -3.287818     -5.597550      5.470838
  C      -2.420801     -6.687084      4.999533
  C      -3.216051     -7.520189      4.015982
  H      -2.095840     -7.334653      5.821047
  H      -1.499982     -6.299798      4.524219
  H      -4.055126     -7.992641      4.544338
  H      -2.608058     -8.310873      3.544130
  H      -7.129275     -6.923916      2.995121
  H      -6.059223     -7.163940      4.368187
  H      -5.226332     -6.629970      1.469668
  H      -5.042997     -8.189292      2.322543
  H      -2.233102     -4.709406      0.663170
  H      -3.978331     -4.951987      0.776112
  H      -1.778133     -6.339860      2.384752
  H      -2.811767     -7.108445      1.146199
  C       1.188050     -0.890458      2.532336
  N      -0.156957     -0.367019      2.754497
  C      -0.897633     -1.085459      3.787647
  C      -1.414106     -2.474268      3.387878
  C      -2.450644     -2.613650      2.239616
  C      -1.687092     -2.473371      0.897583
  C      -2.533106     -2.325579     -0.373392
  C      -3.598727     -1.240104     -0.219321
  C      -4.411296     -1.479644      1.051637
  C      -3.501083     -1.485023      2.277560
  C     -10.136835     -6.153389      5.932623
  N      -8.758285     -6.551546      5.660403
  C      -7.771106     -5.540937      6.043015
  C      -7.746045     -4.284929      5.169858
  C      -7.339612     -4.415775      3.677957
  C      -8.483342     -5.076399      2.875967
  C      -8.238092     -5.181779      1.362942
  C      -7.504877     -3.944441      0.812207
  C      -7.782094     -2.744218      1.714103
  C      -7.162790     -2.971427      3.099943
  C      -2.880876     -0.672302      8.518349
  N      -2.654752     -1.683356      7.478114
  C      -2.095017     -2.940176      8.018799
  C      -2.035079     -4.019379      6.928861
  C      -3.121694     -5.145009      6.906400
  C      -2.637737     -6.317303      7.795067
  C      -2.702016     -6.018347      9.297237
  C      -4.120537     -5.609389      9.761319
  C      -5.081104     -5.528992      8.574865
  C      -4.507176     -4.668702      7.449510
  H       1.787443     -0.977918      3.462864
  H       1.724817     -0.236741      1.832123
  H       1.133497     -1.890177      2.076653
  H      -0.096307      0.617843      3.014027
  H      -0.277514     -1.237028      4.702730
  H      -1.749688     -0.457129      4.090474
  H      -0.567267     -3.143572      3.158030
  H      -1.865066     -2.889615      4.297934
  H      -0.944217     -3.281184      0.794498
  H      -1.102129     -1.548741      1.029019
  H      -1.863902     -2.089671     -1.215733
  H      -3.033843     -3.270542     -0.636996
  H      -4.252396     -1.219428     -1.104781
  H      -3.115880     -0.249287     -0.155489
  H      -5.186692     -0.706266      1.166895
  H      -4.937445     -2.445994      0.977955
  H      -4.085716     -1.567264      3.201354
  H      -2.965177     -0.523192      2.317821
  H     -10.294986     -5.779810      6.966422
  H     -10.445997     -5.356565      5.240471
  H     -10.804455     -7.009603      5.767171
  H      -8.554908     -7.408171      6.177329
  H      -7.925229     -5.197194      7.090913
  H      -6.779629     -6.017972      6.018401
  H      -7.039939     -3.584937      5.644305
  H      -8.727874     -3.784398      5.205384
  H      -8.765253     -6.039135      3.321136
  H      -9.354324     -4.423621      3.044947
  H      -9.217136     -5.283579      0.869144
  H      -7.680886     -6.097317      1.110861
  H      -7.805747     -3.744433     -0.226549
  H      -6.416565     -4.125092      0.796004
  H      -8.870870     -2.588287      1.792324
  H      -7.370422     -1.819448      1.283656
  H      -6.090808     -2.750870      3.033435
  H      -7.582863     -2.249172      3.817349
  H      -3.680705     -1.016486      9.189639
  H      -3.201676      0.269988      8.054369
  H      -1.981743     -0.474028      9.129658
  H      -1.981856     -1.309127      6.800292
  H      -2.732984     -3.241048      8.861175
  H      -1.088374     -2.765264      8.442576
  H      -2.098592     -3.496196      5.967653
  H      -1.048321     -4.507151      6.939052
  H      -1.599655     -6.578323      7.543690
  H      -3.254862     -7.205238      7.582083
  H      -2.365516     -6.916662      9.834801
  H      -1.968628     -5.236645      9.546622
  H      -4.503345     -6.320430     10.507848
  H      -4.087535     -4.628111     10.262501
  H      -6.047518     -5.107946      8.891207
  H      -5.302853     -6.540870      8.196377
  H      -4.440757     -3.633124      7.808873
  H      -5.218793     -4.649867      6.618740
  N      -4.538171     -3.067002      4.887776
  N      -4.796157     -2.045277      5.658551
  H      -5.193158     -1.234141      5.175367
  H      -4.046887     -1.854343      6.408151
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553274417965
  N      -3.112899     -3.967864      2.463406
  C      -3.020026     -4.951199      1.374335
  C      -2.766554     -6.331890      1.940948
  N      -3.775381     -6.617244      2.984144
  C      -5.063709     -7.086028      2.429305
  C      -6.163858     -6.636725      3.367435
  N      -6.046798     -5.181574      3.560114
  Mo     -4.210481     -4.573054      4.025746
  N      -3.309103     -5.620172      5.481735
  C      -2.455965     -6.722133      5.016274
  C      -3.247160     -7.536727      4.015313
  H      -2.156658     -7.382125      5.837720
  H      -1.519449     -6.349411      4.559526
  H      -4.100079     -8.001983      4.527337
  H      -2.641774     -8.332710      3.548711
  H      -7.134275     -6.906261      2.940159
  H      -6.093951     -7.174428      4.329503
  H      -5.215438     -6.613189      1.449291
  H      -5.048833     -8.180550      2.288973
  H      -2.197261     -4.710897      0.693422
  H      -3.944447     -4.954926      0.765880
  H      -1.776703     -6.343958      2.417554
  H      -2.787743     -7.111435      1.159680
  C       1.150098     -0.830694      2.577929
  N      -0.206087     -0.326412      2.772812
  C      -0.951694     -1.047344      3.800470
  C      -1.441239     -2.447849      3.405318
  C      -2.463283     -2.612788      2.247456
  C      -1.681301     -2.480099      0.914950
  C      -2.508469     -2.358565     -0.370265
  C      -3.583710     -1.278997     -0.246065
  C      -4.414971     -1.509340      1.014340
  C      -3.527023     -1.495278      2.256770
  C     -10.120546     -6.181263      5.921815
  N      -8.739577     -6.569853      5.647369
  C      -7.759288     -5.554945      6.037290
  C      -7.740283     -4.292696      5.172871
  C      -7.337647     -4.411749      3.678779
  C      -8.488856     -5.058375      2.874953
  C      -8.255151     -5.146927      1.358582
  C      -7.508858     -3.912620      0.820661
  C      -7.777029     -2.718917      1.733546
  C      -7.152962     -2.963548      3.114243
  C      -2.812032     -0.664592      8.462028
  N      -2.613344     -1.697046      7.436141
  C      -2.065595     -2.952736      7.994998
  C      -2.023200     -4.052650      6.925241
  C      -3.128448     -5.160102      6.913789
  C      -2.655083     -6.332468      7.808112
  C      -2.705254     -6.017858      9.307339
  C      -4.117154     -5.592922      9.776654
  C      -5.081942     -5.509656      8.593924
  C      -4.504134     -4.662831      7.460217
  H       1.739553     -0.888024      3.516853
  H       1.684126     -0.184196      1.869171
  H       1.116531     -1.840975      2.144496
  H      -0.166150      0.662109      3.021917
  H      -0.342656     -1.182197      4.725844
  H      -1.817823     -0.430738      4.086057
  H      -0.581670     -3.105073      3.189471
  H      -1.891935     -2.862156      4.315336
  H      -0.926735     -3.279496      0.834863
  H      -1.110108     -1.546616      1.043394
  H      -1.828423     -2.128414     -1.205394
  H      -2.997513     -3.311082     -0.628063
  H      -4.223541     -1.272485     -1.141597
  H      -3.108176     -0.284547     -0.185759
  H      -5.196597     -0.739599      1.108130
  H      -4.934009     -2.479541      0.942808
  H      -4.128912     -1.578286      3.169355
  H      -3.004104     -0.526938      2.299650
  H     -10.280642     -5.813828      6.957312
  H     -10.434360     -5.382947      5.233847
  H     -10.783013     -7.040568      5.752490
  H      -8.531822     -7.426774      6.162119
  H      -7.916872     -5.219072      7.086938
  H      -6.764178     -6.024365      6.010428
  H      -7.034371     -3.594824      5.650790
  H      -8.722522     -3.793876      5.214480
  H      -8.772070     -6.024476      3.311197
  H      -9.354790     -4.402191      3.055186
  H      -9.239755     -5.225015      0.871468
  H      -7.714629     -6.066643      1.086124
  H      -7.804587     -3.701183     -0.217200
  H      -6.422417     -4.103462      0.806755
  H      -8.864501     -2.557641      1.817303
  H      -7.361699     -1.792610      1.310402
  H      -6.079356     -2.752624      3.043069
  H      -7.562358     -2.245198      3.841519
  H      -3.612177     -0.982286      9.145270
  H      -3.117738      0.275793      7.984660
  H      -1.903145     -0.475705      9.061044
  H      -1.939813     -1.344446      6.747265
  H      -2.700419     -3.229574      8.847943
  H      -1.054069     -2.779006      8.406587
  H      -2.071503     -3.544629      5.955306
  H      -1.045035     -4.556295      6.949580
  H      -1.622161     -6.609539      7.553039
  H      -3.285640     -7.213295      7.606575
  H      -2.371888     -6.913407      9.851307
  H      -1.963553     -5.239778      9.543084
  H      -4.503541     -6.297512     10.527349
  H      -4.072541     -4.610408     10.274135
  H      -6.042277     -5.075721      8.911026
  H      -5.315594     -6.521175      8.222493
  H      -4.425142     -3.626268      7.813084
  H      -5.219278     -4.641497      6.632668
  N      -4.534276     -3.084138      4.899088
  N      -4.773301     -2.058777      5.674506
  H      -5.190716     -1.252231      5.200787
  H      -4.002439     -1.867369      6.407558
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553457376957
  N      -3.107296     -3.971323      2.465261
  C      -3.000123     -4.955663      1.379451
  C      -2.762493     -6.338144      1.949261
  N      -3.782152     -6.620335      2.982211
  C      -5.068575     -7.080856      2.416518
  C      -6.172077     -6.631823      3.350875
  N      -6.050537     -5.178433      3.552427
  Mo     -4.210721     -4.582361      4.021741
  N      -3.318550     -5.631304      5.485475
  C      -2.479619     -6.746372      5.026522
  C      -3.270619     -7.546700      4.014918
  H      -2.203255     -7.416829      5.847868
  H      -1.529968     -6.388137      4.584758
  H      -4.132491     -8.004370      4.518709
  H      -2.670416     -8.348918      3.552170
  H      -7.140713     -6.896175      2.916046
  H      -6.112619     -7.175106      4.310376
  H      -5.212751     -6.603587      1.437576
  H      -5.057327     -8.174854      2.271933
  H      -2.161854     -4.721595      0.714991
  H      -3.911735     -4.953953      0.751527
  H      -1.777721     -6.355616      2.436526
  H      -2.778439     -7.116882      1.167100
  C       1.130425     -0.804846      2.610004
  N      -0.230446     -0.303511      2.777481
  C      -0.989779     -1.015464      3.801623
  C      -1.460199     -2.424442      3.414688
  C      -2.468197     -2.610602      2.247756
  C      -1.670995     -2.480272      0.924026
  C      -2.481515     -2.368026     -0.372306
  C      -3.560444     -1.290233     -0.266177
  C      -4.409205     -1.518330      0.982981
  C      -3.540302     -1.500808      2.238654
  C     -10.115360     -6.183494      5.923078
  N      -8.736235     -6.571636      5.636935
  C      -7.753343     -5.561233      6.033375
  C      -7.735217     -4.293739      5.176623
  C      -7.339034     -4.407688      3.680736
  C      -8.496429     -5.052271      2.882966
  C      -8.272000     -5.139519      1.365040
  C      -7.522161     -3.908646      0.826141
  C      -7.785142     -2.714084      1.739565
  C      -7.156762     -2.958656      3.118455
  C      -2.784938     -0.668568      8.447637
  N      -2.599712     -1.706755      7.424826
  C      -2.051043     -2.962096      7.985535
  C      -2.014929     -4.068815      6.922505
  C      -3.128161     -5.168109      6.915930
  C      -2.656839     -6.340162      7.811629
  C      -2.698405     -6.014639      9.308812
  C      -4.108140     -5.586008      9.781560
  C      -5.076623     -5.506227      8.601399
  C      -4.498161     -4.661967      7.465635
  H       1.704716     -0.849594      3.558816
  H       1.673400     -0.164634      1.902513
  H       1.106897     -1.819867      2.187436
  H      -0.197988      0.688118      3.014761
  H      -0.394917     -1.134325      4.738726
  H      -1.864148     -0.401078      4.064514
  H      -0.590748     -3.072770      3.213287
  H      -1.914912     -2.836777      4.324020
  H      -0.910933     -3.275632      0.858264
  H      -1.106106     -1.543189      1.054600
  H      -1.791282     -2.138687     -1.199216
  H      -2.964008     -3.322784     -0.632494
  H      -4.188488     -1.287864     -1.169937
  H      -3.086841     -0.295126     -0.203156
  H      -5.192230     -0.748944      1.064149
  H      -4.926607     -2.488509      0.904799
  H      -4.155848     -1.585452      3.142393
  H      -3.024266     -0.529236      2.287400
  H     -10.267986     -5.824745      6.962565
  H     -10.432343     -5.379084      5.243901
  H     -10.779783     -7.040641      5.751000
  H      -8.528354     -7.433111      6.144122
  H      -7.909136     -5.233034      7.085559
  H      -6.758665     -6.030948      6.001169
  H      -7.026131     -3.599918      5.656267
  H      -8.716429     -3.793728      5.223822
  H      -8.775819     -6.019361      3.319148
  H      -9.360561     -4.395379      3.068419
  H      -9.259776     -5.210760      0.883344
  H      -7.737341     -6.060880      1.087223
  H      -7.818662     -3.696119     -0.211230
  H      -6.436845     -4.104340      0.811237
  H      -8.872093     -2.552192      1.827835
  H      -7.371433     -1.788439      1.313980
  H      -6.083232     -2.748555      3.044994
  H      -7.565690     -2.242092      3.847657
  H      -3.577401     -0.982338      9.141182
  H      -3.094895      0.269358      7.968466
  H      -1.868253     -0.479357      9.034076
  H      -1.930138     -1.360884      6.728936
  H      -2.682253     -3.232707      8.843347
  H      -1.037530     -2.785414      8.390436
  H      -2.056640     -3.568344      5.948086
  H      -1.040045     -4.577858      6.953896
  H      -1.626857     -6.623750      7.552160
  H      -3.293082     -7.218603      7.619359
  H      -2.362682     -6.906640      9.857084
  H      -1.955216     -5.235192      9.535041
  H      -4.492275     -6.286432     10.537204
  H      -4.060801     -4.601091     10.273797
  H      -6.035161     -5.069036      8.919168
  H      -5.311826     -6.518279      8.233296
  H      -4.413102     -3.626794      7.821233
  H      -5.214724     -4.634278      6.639654
  N      -4.526442     -3.092435      4.896293
  N      -4.750429     -2.065072      5.672970
  H      -5.187559     -1.263715      5.208619
  H      -3.967697     -1.871696      6.396339
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553633713956
  N      -3.097176     -3.976378      2.475002
  C      -2.972962     -4.961685      1.390872
  C      -2.758127     -6.347228      1.962220
  N      -3.793782     -6.624935      2.981377
  C      -5.077496     -7.073031      2.397162
  C      -6.186240     -6.627487      3.326250
  N      -6.059664     -5.175776      3.543654
  Mo     -4.214975     -4.595360      4.019970
  N      -3.335138     -5.649806      5.492352
  C      -2.513924     -6.782504      5.041383
  C      -3.304211     -7.563462      4.014384
  H      -2.267962     -7.465965      5.862089
  H      -1.548013     -6.443050      4.619823
  H      -4.177038     -8.012598      4.507006
  H      -2.710963     -8.372103      3.553882
  H      -7.152157     -6.885524      2.881808
  H      -6.138622     -7.180277      4.281189
  H      -5.208370     -6.584684      1.421736
  H      -5.070396     -8.165621      2.242163
  H      -2.114822     -4.737016      0.747889
  H      -3.867328     -4.949881      0.738393
  H      -1.780208     -6.374743      2.463242
  H      -2.769021     -7.123381      1.177466
  C       1.097490     -0.754031      2.656019
  N      -0.271225     -0.264543      2.792424
  C      -1.043578     -0.971379      3.810306
  C      -1.487298     -2.391032      3.433139
  C      -2.474602     -2.608170      2.253027
  C      -1.658831     -2.482284      0.940796
  C      -2.450989     -2.396814     -0.368659
  C      -3.543858     -1.330564     -0.291502
  C      -4.410432     -1.553419      0.946723
  C      -3.562175     -1.514891      2.215699
  C     -10.108030     -6.201623      5.925392
  N      -8.729581     -6.581611      5.623334
  C      -7.747485     -5.571995      6.024011
  C      -7.735854     -4.298096      5.176278
  C      -7.344567     -4.401455      3.678592
  C      -8.506871     -5.035513      2.877899
  C      -8.286012     -5.110252      1.358108
  C      -7.524873     -3.882024      0.829178
  C      -7.781894     -2.691638      1.749445
  C      -7.159413     -2.947882      3.128760
  C      -2.729015     -0.675008      8.420029
  N      -2.564527     -1.721418      7.402378
  C      -2.019468     -2.977960      7.964966
  C      -2.001860     -4.094556      6.911920
  C      -3.129122     -5.180877      6.919539
  C      -2.661849     -6.350805      7.820053
  C      -2.688289     -6.006131      9.313539
  C      -4.093295     -5.567521      9.792427
  C      -5.069901     -5.493797      8.618044
  C      -4.490480     -4.659053      7.475248
  H       1.651991     -0.787972      3.617015
  H       1.648844     -0.112147      1.956647
  H       1.092695     -1.771155      2.238051
  H      -0.252622      0.729961      3.019131
  H      -0.465348     -1.070595      4.760518
  H      -1.928686     -0.362332      4.047000
  H      -0.604208     -3.026713      3.252517
  H      -1.949692     -2.800099      4.340925
  H      -0.887063     -3.267668      0.897170
  H      -1.108420     -1.535944      1.067763
  H      -1.751363     -2.168535     -1.187924
  H      -2.917522     -3.360611     -0.623730
  H      -4.158556     -1.346216     -1.204281
  H      -3.081480     -0.329861     -0.234254
  H      -5.200971     -0.790068      1.007817
  H      -4.918919     -2.528995      0.869126
  H      -4.191049     -1.597325      3.110724
  H      -3.059921     -0.535851      2.261558
  H     -10.252135     -5.854363      6.969891
  H     -10.434093     -5.391538      5.257318
  H     -10.770481     -7.059717      5.750481
  H      -8.515526     -7.447862      6.119991
  H      -7.900724     -5.253040      7.079317
  H      -6.751574     -6.038521      5.984398
  H      -7.026412     -3.606677      5.659681
  H      -8.718015     -3.800708      5.229599
  H      -8.786193     -6.006127      3.305964
  H      -9.368931     -4.378097      3.070694
  H      -9.274857     -5.167973      0.876831
  H      -7.759251     -6.033197      1.071485
  H      -7.817158     -3.659913     -0.207407
  H      -6.441021     -4.086777      0.815917
  H      -8.868221     -2.525134      1.837197
  H      -7.363624     -1.765523      1.329588
  H      -6.085331     -2.738665      3.062629
  H      -7.572905     -2.238011      3.861921
  H      -3.511316     -0.982478      9.127735
  H      -3.044734      0.259888      7.938745
  H      -1.802140     -0.484983      8.989653
  H      -1.901001     -1.387753      6.694624
  H      -2.643500     -3.237117      8.831727
  H      -1.000906     -2.804131      8.357966
  H      -2.037424     -3.606264      5.930661
  H      -1.033003     -4.614354      6.948921
  H      -1.637501     -6.647131      7.552972
  H      -3.308565     -7.224955      7.645151
  H      -2.350304     -6.892048      9.870234
  H      -1.941104     -5.225848      9.523124
  H      -4.473955     -6.258521     10.558412
  H      -4.038606     -4.577509     10.273565
  H      -6.024048     -5.048732      8.937820
  H      -5.311557     -6.507526      8.259047
  H      -4.393744     -3.624681      7.830523
  H      -5.211065     -4.623715      6.653273
  N      -4.522154     -3.101464      4.892528
  N      -4.728508     -2.071795      5.667969
  H      -5.187676     -1.275174      5.216979
  H      -3.942906     -1.881319      6.392564
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553775297516
  N      -3.090974     -3.976449      2.483877
  C      -2.951125     -4.962578      1.401780
  C      -2.753462     -6.349874      1.974428
  N      -3.802367     -6.624723      2.981322
  C      -5.081578     -7.061556      2.377082
  C      -6.195846     -6.622453      3.298647
  N      -6.066101     -5.173065      3.533360
  Mo     -4.217647     -4.604855      4.023038
  N      -3.347788     -5.666117      5.500318
  C      -2.541435     -6.812355      5.054273
  C      -3.330315     -7.575162      4.012624
  H      -2.323340     -7.507678      5.873435
  H      -1.561889     -6.489239      4.651569
  H      -4.211390     -8.019515      4.494943
  H      -2.741738     -8.386745      3.551501
  H      -7.158776     -6.875287      2.844909
  H      -6.158745     -7.185453      4.248296
  H      -5.197415     -6.560673      1.406035
  H      -5.076560     -8.152381      2.210211
  H      -2.076795     -4.746246      0.777017
  H      -3.829749     -4.942985      0.728470
  H      -1.781308     -6.385289      2.486523
  H      -2.759822     -7.123762      1.187413
  C       1.071437     -0.715727      2.700850
  N      -0.302914     -0.235153      2.811534
  C      -1.089010     -0.939448      3.820302
  C      -1.514136     -2.365467      3.448275
  C      -2.481077     -2.602833      2.256940
  C      -1.646547     -2.480366      0.956406
  C      -2.419381     -2.408303     -0.365550
  C      -3.519678     -1.348120     -0.312105
  C      -4.404966     -1.566562      0.913829
  C      -3.576144     -1.518959      2.195137
  C     -10.101223     -6.204838      5.936061
  N      -8.724271     -6.583000      5.623590
  C      -7.740066     -5.574397      6.021920
  C      -7.732873     -4.299074      5.175961
  C      -7.350045     -4.399113      3.675597
  C      -8.518050     -5.029901      2.879454
  C      -8.305209     -5.102692      1.358192
  C      -7.539665     -3.877938      0.828260
  C      -7.789704     -2.686627      1.749440
  C      -7.168908     -2.943835      3.129520
  C      -2.695976     -0.682043      8.374869
  N      -2.536698     -1.739694      7.368529
  C      -1.993228     -2.991926      7.942709
  C      -1.985403     -4.122832      6.905540
  C      -3.127850     -5.194834      6.924475
  C      -2.668464     -6.366439      7.826953
  C      -2.679813     -6.010747      9.318420
  C      -4.077420     -5.555141      9.803998
  C      -5.062277     -5.480416      8.636057
  C      -4.480193     -4.656070      7.486566
  H       1.605847     -0.750646      3.673317
  H       1.632644     -0.065764      2.016893
  H       1.083006     -1.730265      2.276675
  H      -0.294588      0.760626      3.033541
  H      -0.527123     -1.025633      4.782057
  H      -1.981721     -0.333053      4.033955
  H      -0.621887     -2.993091      3.285568
  H      -1.987682     -2.771657      4.350165
  H      -0.870320     -3.262081      0.930637
  H      -1.102327     -1.530420      1.084038
  H      -1.709051     -2.180611     -1.175761
  H      -2.875879     -3.376452     -0.621087
  H      -4.120536     -1.373642     -1.233931
  H      -3.062989     -0.344696     -0.255566
  H      -5.196518     -0.803218      0.958994
  H      -4.912315     -2.542098      0.832562
  H      -4.217522     -1.597326      3.081626
  H      -3.080530     -0.536158      2.240699
  H     -10.237691     -5.860728      6.982647
  H     -10.432309     -5.393049      5.272320
  H     -10.764078     -7.063113      5.763233
  H      -8.506986     -7.451478      6.115096
  H      -7.889031     -5.257958      7.078620
  H      -6.744284     -6.040823      5.977002
  H      -7.020914     -3.608765      5.657684
  H      -8.714979     -3.802002      5.235175
  H      -8.794716     -6.001665      3.306713
  H      -9.378590     -4.372300      3.078322
  H      -9.295934     -5.155920      0.880403
  H      -7.782339     -6.027139      1.069472
  H      -7.833404     -3.653179     -0.207418
  H      -6.457410     -4.089032      0.812389
  H      -8.875624     -2.517076      1.838407
  H      -7.369562     -1.761775      1.328546
  H      -6.095442     -2.731419      3.067939
  H      -7.588237     -2.237653      3.862967
  H      -3.472832     -0.985032      9.090670
  H      -3.019030      0.246086      7.885175
  H      -1.765808     -0.482631      8.935815
  H      -1.874434     -1.417507      6.653772
  H      -2.612938     -3.238168      8.816419
  H      -0.972097     -2.816454      8.328410
  H      -2.005372     -3.652231      5.915174
  H      -1.023689     -4.654518      6.959348
  H      -1.650825     -6.677967      7.551674
  H      -3.328086     -7.233319      7.664882
  H      -2.346369     -6.895652      9.879507
  H      -1.923980     -5.236034      9.516964
  H      -4.457865     -6.235500     10.579601
  H      -4.009936     -4.560983     10.275230
  H      -6.009972     -5.024409      8.959453
  H      -5.315118     -6.494119      8.284906
  H      -4.369591     -3.622703      7.841437
  H      -5.204650     -4.611982      6.668578
  N      -4.518291     -3.107951      4.896290
  N      -4.708964     -2.077591      5.670335
  H      -5.186868     -1.284962      5.232458
  H      -3.917285     -1.888596      6.391082
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553912815569
  N      -3.085632     -3.981476      2.485834
  C      -2.927028     -4.971049      1.408748
  C      -2.742852     -6.358155      1.986050
  N      -3.806259     -6.627955      2.979762
  C      -5.082892     -7.052604      2.358363
  C      -6.203470     -6.616101      3.274260
  N      -6.068190     -5.169046      3.524174
  Mo     -4.215883     -4.614455      4.020582
  N      -3.357294     -5.681611      5.503465
  C      -2.564838     -6.840796      5.064324
  C      -3.352304     -7.587981      4.010536
  H      -2.374338     -7.544197      5.883802
  H      -1.572674     -6.535396      4.679162
  H      -4.241574     -8.026923      4.482732
  H      -2.767575     -8.402442      3.549792
  H      -7.164586     -6.860906      2.812425
  H      -6.177170     -7.188594      4.218924
  H      -5.184102     -6.541119      1.391175
  H      -5.081195     -8.141855      2.181467
  H      -2.039644     -4.760928      0.799616
  H      -3.791104     -4.949293      0.717217
  H      -1.777302     -6.397981      2.510364
  H      -2.742437     -7.132279      1.199139
  C       1.031867     -0.663375      2.753897
  N      -0.350360     -0.198628      2.830465
  C      -1.151000     -0.900973      3.828964
  C      -1.551183     -2.336663      3.466199
  C      -2.491431     -2.601644      2.256947
  C      -1.634067     -2.482761      0.970900
  C      -2.383729     -2.437010     -0.365687
  C      -3.502008     -1.394234     -0.345192
  C      -4.406481     -1.609176      0.867572
  C      -3.599968     -1.535277      2.162144
  C     -10.089609     -6.204788      5.942590
  N      -8.715508     -6.585211      5.620438
  C      -7.725540     -5.582213      6.018668
  C      -7.720994     -4.301321      5.181280
  C      -7.348809     -4.392184      3.677545
  C      -8.523594     -5.013970      2.884222
  C      -8.322099     -5.073755      1.360188
  C      -7.551244     -3.849808      0.834907
  C      -7.789020     -2.663137      1.764565
  C      -7.167951     -2.932892      3.141871
  C      -2.670947     -0.700693      8.347868
  N      -2.508518     -1.760488      7.344253
  C      -1.964866     -3.010298      7.923525
  C      -1.962876     -4.154288      6.900938
  C      -3.124047     -5.207789      6.924884
  C      -2.680845     -6.384247      7.829721
  C      -2.676664     -6.023530      9.320288
  C      -4.062118     -5.538057      9.811792
  C      -5.053941     -5.453774      8.650287
  C      -4.465465     -4.646209      7.491830
  H       1.541557     -0.692952      3.739884
  H       1.602141     -0.004580      2.085995
  H       1.067611     -1.676660      2.327895
  H      -0.358074      0.799254      3.043201
  H      -0.609625     -0.967805      4.804480
  H      -2.054756     -0.301361      4.013733
  H      -0.647889     -2.954616      3.329109
  H      -2.040713     -2.736780      4.363340
  H      -0.848846     -3.255871      0.969525
  H      -1.103132     -1.525181      1.096186
  H      -1.662657     -2.207399     -1.165829
  H      -2.820354     -3.415048     -0.617934
  H      -4.085533     -1.441189     -1.277312
  H      -3.062092     -0.382963     -0.294133
  H      -5.205536     -0.852541      0.889954
  H      -4.904499     -2.590387      0.789571
  H      -4.255880     -1.608825      3.038551
  H      -3.118414     -0.545009      2.202033
  H     -10.218782     -5.865610      6.991765
  H     -10.421750     -5.388658      5.284569
  H     -10.755778     -7.060370      5.768921
  H      -8.497934     -7.457986      6.103967
  H      -7.866237     -5.272681      7.078642
  H      -6.731397     -6.051540      5.963246
  H      -7.004159     -3.615869      5.662418
  H      -8.701487     -3.802089      5.251014
  H      -8.797892     -5.989386      3.305091
  H      -9.381669     -4.357014      3.095692
  H      -9.315889     -5.117711      0.887998
  H      -7.805857     -5.998746      1.061360
  H      -7.848626     -3.615520     -0.197671
  H      -6.470407     -4.067998      0.812010
  H      -8.873676     -2.486521      1.857448
  H      -7.363569     -1.738535      1.348079
  H      -6.094612     -2.719777      3.083117
  H      -7.587949     -2.232884      3.880868
  H      -3.446163     -1.006156      9.064582
  H      -2.999339      0.224721      7.856343
  H      -1.741569     -0.495314      8.907867
  H      -1.845049     -1.440186      6.629651
  H      -2.579251     -3.247481      8.803474
  H      -0.941380     -2.833511      8.302594
  H      -1.955635     -3.702240      5.901694
  H      -1.011423     -4.701346      6.980768
  H      -1.671776     -6.717000      7.548020
  H      -3.358379     -7.238877      7.676116
  H      -2.358119     -6.912696      9.883326
  H      -1.904656     -5.263413      9.512543
  H      -4.448905     -6.204472     10.596336
  H      -3.972819     -4.541036     10.273700
  H      -5.991448     -4.979705      8.977347
  H      -5.326324     -6.465471      8.308237
  H      -4.336654     -3.612928      7.841519
  H      -5.193787     -4.594672      6.677864
  N      -4.510832     -3.111990      4.888220
  N      -4.686323     -2.076959      5.656154
  H      -5.175030     -1.286188      5.226933
  H      -3.888352     -1.893146      6.374031
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554053516188
  N      -3.090756     -3.984419      2.484690
  C      -2.924393     -4.975466      1.410724
  C      -2.738979     -6.361123      1.991244
  N      -3.806901     -6.629669      2.980419
  C      -5.081094     -7.049559      2.349821
  C      -6.205705     -6.613488      3.259315
  N      -6.067127     -5.168109      3.515634
  Mo     -4.214829     -4.618166      4.024611
  N      -3.360586     -5.687810      5.506937
  C      -2.572229     -6.850526      5.068502
  C      -3.359149     -7.593142      4.010923
  H      -2.391194     -7.554872      5.889137
  H      -1.576370     -6.551834      4.688237
  H      -4.250778     -8.031654      4.479056
  H      -2.774020     -8.406702      3.549083
  H      -7.165727     -6.853140      2.792802
  H      -6.185783     -7.190626      4.201632
  H      -5.172036     -6.533717      1.384156
  H      -5.080002     -8.138110      2.168912
  H      -2.036340     -4.764679      0.802808
  H      -3.786267     -4.957269      0.716886
  H      -1.775190     -6.399567      2.518589
  H      -2.735654     -7.136710      1.205638
  C       1.007789     -0.656177      2.774535
  N      -0.376149     -0.194558      2.838933
  C      -1.183747     -0.893803      3.833744
  C      -1.578631     -2.332307      3.475441
  C      -2.502087     -2.602938      2.256097
  C      -1.630803     -2.483888      0.978764
  C      -2.366328     -2.437922     -0.366209
  C      -3.492815     -1.403541     -0.358112
  C      -4.408356     -1.621229      0.845662
  C      -3.612584     -1.540584      2.146583
  C     -10.081272     -6.210902      5.941287
  N      -8.708290     -6.592478      5.617206
  C      -7.715796     -5.590879      6.011654
  C      -7.714581     -4.307047      5.179210
  C      -7.347408     -4.391089      3.673612
  C      -8.525161     -5.007719      2.880863
  C      -8.331408     -5.060498      1.355756
  C      -7.560010     -3.836500      0.832176
  C      -7.787268     -2.652625      1.767848
  C      -7.167090     -2.929903      3.144274
  C      -2.665168     -0.715714      8.345449
  N      -2.499872     -1.772323      7.338621
  C      -1.946540     -3.018589      7.915595
  C      -1.946236     -4.170574      6.902604
  C      -3.120834     -5.211367      6.926100
  C      -2.690009     -6.389921      7.834369
  C      -2.673278     -6.028180      9.324476
  C      -4.045404     -5.511403      9.820856
  C      -5.044674     -5.423440      8.666482
  C      -4.456206     -4.635343      7.494833
  H       1.506087     -0.692337      3.766259
  H       1.584039      0.010556      2.119700
  H       1.052427     -1.665593      2.340007
  H      -0.387621      0.804271      3.047342
  H      -0.651338     -0.952345      4.814913
  H      -2.090662     -0.294818      4.005379
  H      -0.673995     -2.951571      3.353158
  H      -2.085079     -2.727498      4.364397
  H      -0.847889     -3.259433      0.985463
  H      -1.099165     -1.527670      1.109332
  H      -1.638033     -2.202322     -1.158009
  H      -2.793792     -3.418005     -0.625894
  H      -4.065199     -1.456085     -1.296802
  H      -3.061834     -0.388537     -0.303505
  H      -5.208417     -0.865274      0.859176
  H      -4.904881     -2.602374      0.766208
  H      -4.276199     -1.609398      3.017957
  H      -3.133344     -0.548989      2.184967
  H     -10.208533     -5.869611      6.990093
  H     -10.413993     -5.395892      5.282173
  H     -10.748151     -7.066448      5.770157
  H      -8.489472     -7.465915      6.098742
  H      -7.849380     -5.284124      7.073444
  H      -6.722559     -6.061579      5.948217
  H      -6.995824     -3.623144      5.659140
  H      -8.694652     -3.807709      5.255664
  H      -8.799097     -5.984998      3.297920
  H      -9.381347     -4.350744      3.100427
  H      -9.327023     -5.102491      0.887395
  H      -7.817230     -5.985080      1.052030
  H      -7.862832     -3.595834     -0.197374
  H      -6.480846     -4.059322      0.801107
  H      -8.870682     -2.468471      1.861988
  H      -7.355067     -1.729559      1.354455
  H      -6.093912     -2.714949      3.089123
  H      -7.588352     -2.233245      3.885814
  H      -3.435241     -1.027900      9.064949
  H      -3.002137      0.208858      7.857940
  H      -1.735372     -0.504438      8.902523
  H      -1.839670     -1.445955      6.623736
  H      -2.549669     -3.255118      8.803340
  H      -0.919848     -2.836887      8.283893
  H      -1.912385     -3.731891      5.897614
  H      -1.003824     -4.729483      7.006649
  H      -1.687310     -6.738322      7.549106
  H      -3.380875     -7.234953      7.684820
  H      -2.372716     -6.923566      9.887542
  H      -1.884071     -5.284991      9.514139
  H      -4.437801     -6.160552     10.616973
  H      -3.934164     -4.510331     10.269326
  H      -5.972804     -4.933352      8.996903
  H      -5.334841     -6.434764      8.337373
  H      -4.317493     -3.598923      7.830543
  H      -5.189575     -4.589737      6.685035
  N      -4.508636     -3.113139      4.887867
  N      -4.678802     -2.074002      5.650609
  H      -5.155736     -1.277110      5.219453
  H      -3.882792     -1.903529      6.374521
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554154537019
  N      -3.088410     -3.988421      2.488341
  C      -2.915189     -4.977802      1.414073
  C      -2.730200     -6.363834      1.994491
  N      -3.805629     -6.633583      2.975351
  C      -5.077267     -7.047251      2.334674
  C      -6.208187     -6.612114      3.240117
  N      -6.067205     -5.168552      3.505033
  Mo     -4.216279     -4.623021      4.022541
  N      -3.367938     -5.699060      5.502246
  C      -2.581992     -6.863493      5.064800
  C      -3.368042     -7.602262      4.004623
  H      -2.405718     -7.566397      5.887385
  H      -1.584305     -6.568865      4.686448
  H      -4.263877     -8.038445      4.466796
  H      -2.783033     -8.415887      3.542519
  H      -7.165771     -6.844006      2.765100
  H      -6.196351     -7.195901      4.178456
  H      -5.159986     -6.526015      1.371338
  H      -5.076642     -8.134809      2.147921
  H      -2.027014     -4.762970      0.808424
  H      -3.776493     -4.961480      0.719233
  H      -1.770342     -6.401674      2.528644
  H      -2.721090     -7.139006      1.208425
  C       0.976279     -0.626847      2.816883
  N      -0.411795     -0.175907      2.864410
  C      -1.224255     -0.876788      3.853497
  C      -1.606116     -2.320341      3.499150
  C      -2.506946     -2.603304      2.263935
  C      -1.617079     -2.484106      0.999003
  C      -2.332873     -2.444265     -0.357073
  C      -3.470073     -1.421491     -0.368907
  C      -4.400736     -1.642350      0.822563
  C      -3.622774     -1.548328      2.133721
  C     -10.073755     -6.194535      5.952919
  N      -8.704723     -6.586081      5.626373
  C      -7.703480     -5.590238      6.012878
  C      -7.702782     -4.306114      5.181446
  C      -7.346522     -4.390365      3.672953
  C      -8.531659     -5.003120      2.889198
  C      -8.351021     -5.055960      1.362682
  C      -7.577428     -3.835796      0.833529
  C      -7.791952     -2.650209      1.769848
  C      -7.166470     -2.930037      3.143442
  C      -2.655081     -0.730198      8.311298
  N      -2.485362     -1.790725      7.308824
  C      -1.927199     -3.031116      7.892495
  C      -1.934602     -4.193998      6.893432
  C      -3.122277     -5.220733      6.919932
  C      -2.701693     -6.400718      7.831214
  C      -2.669784     -6.037508      9.320173
  C      -4.027208     -5.491103      9.824311
  C      -5.035242     -5.399455      8.678583
  C      -4.451079     -4.631206      7.491982
  H       1.463118     -0.658941      3.814474
  H       1.555365      0.044670      2.169371
  H       1.034548     -1.636126      2.383344
  H      -0.433909      0.823981      3.066443
  H      -0.701597     -0.925256      4.840319
  H      -2.137989     -0.284671      4.012827
  H      -0.697612     -2.937922      3.398012
  H      -2.132070     -2.709348      4.380364
  H      -0.832897     -3.258353      1.018155
  H      -1.090794     -1.526075      1.135684
  H      -1.594617     -2.202446     -1.137728
  H      -2.746924     -3.428635     -0.623331
  H      -4.026854     -1.483579     -1.316380
  H      -3.051971     -0.401200     -0.311277
  H      -5.206046     -0.891711      0.820967
  H      -4.890463     -2.627233      0.742613
  H      -4.298669     -1.614841      2.996368
  H      -3.149544     -0.553869      2.172778
  H     -10.196821     -5.848285      7.000733
  H     -10.403186     -5.380003      5.291536
  H     -10.746745     -7.046309      5.786693
  H      -8.489314     -7.460003      6.108264
  H      -7.825256     -5.282505      7.075943
  H      -6.713601     -6.067007      5.940358
  H      -6.977828     -3.624629      5.655093
  H      -8.680115     -3.802628      5.266804
  H      -8.807281     -5.978960      3.308800
  H      -9.383494     -4.342758      3.116445
  H      -9.350860     -5.092635      0.902841
  H      -7.844931     -5.983504      1.053791
  H      -7.886582     -3.594102     -0.193943
  H      -6.499300     -4.063775      0.794186
  H      -8.873525     -2.457624      1.868573
  H      -7.354168     -1.730929      1.353873
  H      -6.093272     -2.715007      3.084872
  H      -7.583587     -2.233084      3.887300
  H      -3.426199     -1.039422      9.031011
  H      -2.991545      0.192437      7.819623
  H      -1.727009     -0.514974      8.869738
  H      -1.826007     -1.462960      6.593647
  H      -2.519851     -3.259875      8.789254
  H      -0.896189     -2.846891      8.247453
  H      -1.880766     -3.768614      5.883381
  H      -1.001363     -4.764622      7.016409
  H      -1.705051     -6.763307      7.542207
  H      -3.405052     -7.236580      7.685836
  H      -2.384710     -6.938421      9.882526
  H      -1.863874     -5.310644      9.504687
  H      -4.423835     -6.124423     10.631018
  H      -3.893770     -4.487491     10.260854
  H      -5.953379     -4.893640      9.013765
  H      -5.343575     -6.410067      8.363627
  H      -4.304505     -3.590902      7.810450
  H      -5.191454     -4.595471      6.687972
  N      -4.510731     -3.117831      4.884177
  N      -4.675611     -2.076635      5.644900
  H      -5.156343     -1.280779      5.216863
  H      -3.868677     -1.906212      6.357646
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554201029927
  N      -3.087470     -3.984667      2.489764
  C      -2.928021     -4.970657      1.411107
  C      -2.734576     -6.356652      1.988410
  N      -3.801903     -6.629125      2.976408
  C      -5.074882     -7.047678      2.342822
  C      -6.203438     -6.610339      3.249879
  N      -6.063820     -5.166081      3.507149
  Mo     -4.214780     -4.614482      4.025522
  N      -3.357930     -5.688739      5.498686
  C      -2.566331     -6.847246      5.057676
  C      -3.355880     -7.593718      4.005460
  H      -2.375593     -7.543814      5.882172
  H      -1.575357     -6.544864      4.668044
  H      -4.248087     -8.031014      4.473372
  H      -2.770300     -8.406388      3.542233
  H      -7.161764     -6.843466      2.776829
  H      -6.188046     -7.190929      4.190014
  H      -5.162457     -6.530627      1.377788
  H      -5.072874     -8.135905      2.160426
  H      -2.049126     -4.751678      0.794564
  H      -3.800236     -4.954700      0.729658
  H      -1.770852     -6.392176      2.515392
  H      -2.729936     -7.131487      1.202048
  C       0.990263     -0.659760      2.788522
  N      -0.391797     -0.191694      2.840983
  C      -1.206316     -0.878434      3.838218
  C      -1.602595     -2.320456      3.493272
  C      -2.504917     -2.601221      2.260365
  C      -1.619139     -2.486873      0.992112
  C      -2.339509     -2.443659     -0.361708
  C      -3.476959     -1.421320     -0.370222
  C      -4.402674     -1.640325      0.825250
  C      -3.618573     -1.542859      2.132162
  C     -10.075190     -6.195220      5.948161
  N      -8.706164     -6.587326      5.623890
  C      -7.704541     -5.592421      6.011397
  C      -7.704415     -4.307208      5.181871
  C      -7.344917     -4.389802      3.674092
  C      -8.527879     -5.004664      2.888904
  C      -8.346619     -5.058571      1.362861
  C      -7.574962     -3.838118      0.832792
  C      -7.788875     -2.651953      1.768724
  C      -7.165306     -2.930340      3.143991
  C      -2.692359     -0.740929      8.354308
  N      -2.507251     -1.788363      7.340729
  C      -1.938221     -3.028804      7.912695
  C      -1.936726     -4.183239      6.904109
  C      -3.119932     -5.214406      6.918921
  C      -2.698742     -6.397009      7.826582
  C      -2.669430     -6.041809      9.317127
  C      -4.024373     -5.490209      9.821910
  C      -5.033023     -5.400399      8.677096
  C      -4.453019     -4.632559      7.488348
  H       1.481820     -0.694353      3.783634
  H       1.574770      0.001795      2.135736
  H       1.033655     -1.671588      2.359215
  H      -0.400930      0.809638      3.035855
  H      -0.677815     -0.925921      4.821722
  H      -2.114076     -0.278155      4.000622
  H      -0.700569     -2.948087      3.396645
  H      -2.136221     -2.701524      4.373313
  H      -0.839346     -3.265648      1.007079
  H      -1.088302     -1.531315      1.127285
  H      -1.603179     -2.200640     -1.143810
  H      -2.754189     -3.427539     -0.629201
  H      -4.036334     -1.485306     -1.315997
  H      -3.060473     -0.400292     -0.315117
  H      -5.208929     -0.890732      0.824626
  H      -4.891554     -2.625637      0.751104
  H      -4.290363     -1.603356      2.998603
  H      -3.141282     -0.550283      2.165235
  H     -10.200645     -5.848128      6.995431
  H     -10.403960     -5.381273      5.285817
  H     -10.748198     -7.046905      5.781687
  H      -8.491736     -7.461449      6.105712
  H      -7.824586     -5.285855      7.074995
  H      -6.715096     -6.069615      5.937366
  H      -6.981576     -3.624462      5.656899
  H      -8.682703     -3.805709      5.266643
  H      -8.804355     -5.980115      3.308937
  H      -9.380162     -4.344450      3.115222
  H      -9.346562     -5.097270      0.903300
  H      -7.840043     -5.985720      1.053907
  H      -7.886323     -3.596939     -0.194122
  H      -6.496943     -4.065438      0.790731
  H      -8.870040     -2.456913      1.865378
  H      -7.348165     -1.734256      1.352558
  H      -6.092370     -2.712922      3.088565
  H      -7.585237     -2.233099      3.886121
  H      -3.465378     -1.063134      9.066097
  H      -3.031805      0.185042      7.871089
  H      -1.769451     -0.525123      8.921094
  H      -1.848763     -1.443336      6.633542
  H      -2.527195     -3.271311      8.808212
  H      -0.907816     -2.839779      8.266845
  H      -1.880699     -3.748567      5.898286
  H      -1.001878     -4.751430      7.025871
  H      -1.699911     -6.755285      7.539684
  H      -3.399558     -7.233753      7.673429
  H      -2.390539     -6.947903      9.874243
  H      -1.859743     -5.320567      9.507495
  H      -4.422180     -6.119366     10.631198
  H      -3.887293     -4.485637     10.254711
  H      -5.951090     -4.894770      9.013151
  H      -5.342117     -6.411550      8.364396
  H      -4.313643     -3.589803      7.801065
  H      -5.193797     -4.606747      6.683955
  N      -4.510195     -3.110028      4.886858
  N      -4.676620     -2.068723      5.648414
  H      -5.150614     -1.270365      5.217658
  H      -3.870812     -1.902437      6.362013
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554265445609
  N      -3.081245     -3.987446      2.499778
  C      -2.918262     -4.971734      1.419575
  C      -2.733815     -6.360236      1.994388
  N      -3.807475     -6.632959      2.975361
  C      -5.078257     -7.046304      2.334915
  C      -6.209628     -6.610189      3.239057
  N      -6.067449     -5.167681      3.502924
  Mo     -4.219174     -4.620043      4.026919
  N      -3.367000     -5.698145      5.500370
  C      -2.582606     -6.862401      5.061839
  C      -3.372157     -7.602077      4.004696
  H      -2.398754     -7.561103      5.886055
  H      -1.588028     -6.565736      4.676310
  H      -4.269955     -8.033294      4.467276
  H      -2.790503     -8.418856      3.543675
  H      -7.164836     -6.837745      2.757054
  H      -6.203094     -7.195112      4.176355
  H      -5.162652     -6.525690      1.371487
  H      -5.077857     -8.133805      2.148385
  H      -2.033478     -4.753484      0.811620
  H      -3.785117     -4.951123      0.731157
  H      -1.773885     -6.399271      2.528124
  H      -2.725507     -7.133114      1.206220
  C       0.974474     -0.637715      2.816956
  N      -0.409614     -0.174800      2.851633
  C      -1.231227     -0.858828      3.844299
  C      -1.617906     -2.304506      3.504865
  C      -2.508454     -2.599524      2.267043
  C      -1.614465     -2.483340      1.004809
  C      -2.324014     -2.443634     -0.355005
  C      -3.466012     -1.426912     -0.372949
  C      -4.400830     -1.650728      0.814523
  C      -3.629013     -1.548897      2.128150
  C     -10.073549     -6.208526      5.946301
  N      -8.704707     -6.596428      5.616356
  C      -7.704185     -5.601528      6.006186
  C      -7.706747     -4.313452      5.180923
  C      -7.347859     -4.390959      3.672905
  C      -8.531695     -5.004591      2.887337
  C      -8.353970     -5.053345      1.360524
  C      -7.577709     -3.834753      0.834129
  C      -7.791581     -2.649626      1.771295
  C      -7.168745     -2.930322      3.146627
  C      -2.643423     -0.736785      8.323493
  N      -2.475712     -1.794435      7.317221
  C      -1.917112     -3.036912      7.896661
  C      -1.931039     -4.200660      6.898483
  C      -3.123743     -5.220937      6.919151
  C      -2.709563     -6.402742      7.831231
  C      -2.671925     -6.036748      9.318934
  C      -4.020839     -5.471861      9.825197
  C      -5.032807     -5.384894      8.683128
  C      -4.451708     -4.628218      7.487620
  H       1.457157     -0.659572      3.816668
  H       1.562741      0.017848      2.161712
  H       1.024391     -1.654316      2.400170
  H      -0.425691      0.827783      3.038640
  H      -0.710545     -0.899072      4.832446
  H      -2.142765     -0.261985      3.996501
  H      -0.712837     -2.929274      3.421730
  H      -2.159240     -2.680604      4.382163
  H      -0.831194     -3.258298      1.026198
  H      -1.089721     -1.524848      1.142974
  H      -1.582040     -2.195951     -1.130256
  H      -2.731203     -3.429007     -0.627052
  H      -4.017079     -1.493745     -1.323311
  H      -3.055136     -0.403922     -0.314360
  H      -5.211727     -0.906502      0.806336
  H      -4.883075     -2.639144      0.736533
  H      -4.307878     -1.613669      2.988700
  H      -3.158290     -0.553454      2.165292
  H     -10.197106     -5.866451      6.995346
  H     -10.406402     -5.392468      5.288755
  H     -10.745280     -7.060852      5.778267
  H      -8.487751     -7.471835      6.094878
  H      -7.823232     -5.298927      7.070882
  H      -6.714054     -6.076691      5.929330
  H      -6.984877     -3.631192      5.658572
  H      -8.685778     -3.814122      5.267291
  H      -8.806626     -5.981454      3.304839
  H      -9.383789     -4.345268      3.116576
  H      -9.355520     -5.083598      0.903723
  H      -7.854090     -5.981524      1.044457
  H      -7.886096     -3.591605     -0.193175
  H      -6.500134     -4.064673      0.794355
  H      -8.872470     -2.453885      1.867772
  H      -7.349959     -1.732066      1.356239
  H      -6.096048     -2.712192      3.092506
  H      -7.590254     -2.235458      3.890078
  H      -3.418612     -1.042533      9.039875
  H      -2.970773      0.190043      7.833839
  H      -1.715459     -0.530361      8.885236
  H      -1.816777     -1.461730      6.604353
  H      -2.503106     -3.265419      8.797849
  H      -0.882910     -2.854039      8.242194
  H      -1.871044     -3.774237      5.889540
  H      -1.001971     -4.776992      7.024355
  H      -1.713864     -6.769502      7.544456
  H      -3.416846     -7.234990      7.684956
  H      -2.396955     -6.941185      9.880657
  H      -1.856334     -5.319949      9.500275
  H      -4.419869     -6.091329     10.641223
  H      -3.874976     -4.464796     10.248777
  H      -5.946459     -4.870653      9.018173
  H      -5.349361     -6.396256      8.378831
  H      -4.307240     -3.584095      7.792603
  H      -5.194211     -4.604834      6.684742
  N      -4.510939     -3.116510      4.890113
  N      -4.666917     -2.074921      5.654331
  H      -5.152598     -1.278875      5.232370
  H      -3.853701     -1.911098      6.361798
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554299243155
  N      -3.080442     -3.985044      2.501105
  C      -2.919311     -4.967616      1.418905
  C      -2.736274     -6.357038      1.991084
  N      -3.809187     -6.631037      2.972408
  C      -5.080223     -7.045851      2.333380
  C      -6.211749     -6.611446      3.238753
  N      -6.071507     -5.168810      3.503944
  Mo     -4.223019     -4.619401      4.023995
  N      -3.368131     -5.696419      5.498132
  C      -2.583155     -6.859864      5.058644
  C      -3.372125     -7.599486      4.001347
  H      -2.397172     -7.559850      5.881286
  H      -1.589295     -6.560939      4.672765
  H      -4.269360     -8.030945      4.464924
  H      -2.790860     -8.416613      3.540573
  H      -7.166325     -6.840491      2.756010
  H      -6.205076     -7.196895      4.175612
  H      -5.167200     -6.525760      1.369797
  H      -5.079048     -8.133448      2.147213
  H      -2.033031     -4.749940      0.812290
  H      -3.785027     -4.944190      0.729555
  H      -1.776069     -6.397258      2.524477
  H      -2.728028     -7.128294      1.201385
  C       0.978814     -0.643520      2.832507
  N      -0.403558     -0.174919      2.853629
  C      -1.235868     -0.850945      3.843403
  C      -1.623262     -2.297212      3.507849
  C      -2.508916     -2.596798      2.267287
  C      -1.611428     -2.483771      1.007611
  C      -2.316675     -2.446016     -0.354589
  C      -3.456718     -1.427169     -0.377501
  C      -4.396292     -1.648773      0.806718
  C      -3.629669     -1.547161      2.123282
  C     -10.079109     -6.200872      5.953477
  N      -8.710720     -6.590206      5.622241
  C      -7.709528     -5.594999      6.010868
  C      -7.711490     -4.309788      5.180677
  C      -7.352141     -4.392448      3.673083
  C      -8.536356     -5.007964      2.888964
  C      -8.357388     -5.061224      1.362290
  C      -7.578357     -3.845408      0.833393
  C      -7.793639     -2.656891      1.765974
  C      -7.172706     -2.933067      3.143073
  C      -2.644874     -0.738942      8.328375
  N      -2.477334     -1.794563      7.320099
  C      -1.916707     -3.037990      7.895467
  C      -1.930511     -4.198757      6.893424
  C      -3.121356     -5.220981      6.917053
  C      -2.703101     -6.404163      7.825741
  C      -2.662210     -6.038074      9.313850
  C      -4.010981     -5.476676      9.824293
  C      -5.026193     -5.390840      8.684885
  C      -4.448193     -4.630419      7.489757
  H       1.454225     -0.659226      3.835913
  H       1.574460      0.003846      2.175816
  H       1.026967     -1.663761      2.424567
  H      -0.417216      0.828887      3.035004
  H      -0.722917     -0.888279      4.835925
  H      -2.146249     -0.250102      3.985963
  H      -0.718461     -2.923294      3.432118
  H      -2.169473     -2.669404      4.384668
  H      -0.828509     -3.258913      1.032957
  H      -1.086424     -1.525112      1.144806
  H      -1.571661     -2.200430     -1.127618
  H      -2.724488     -3.431138     -0.626300
  H      -4.005074     -1.493990     -1.329459
  H      -3.043628     -0.405081     -0.318763
  H      -5.207101     -0.904564      0.794929
  H      -4.878268     -2.637333      0.726986
  H      -4.311362     -1.612232      2.981376
  H      -3.159269     -0.551532      2.161965
  H     -10.200844     -5.857892      7.002412
  H     -10.412258     -5.385063      5.295700
  H     -10.751704     -7.052883      5.787176
  H      -8.494761     -7.465064      6.102280
  H      -7.830139     -5.289361      7.074478
  H      -6.719323     -6.070396      5.937255
  H      -6.990314     -3.625729      5.657078
  H      -8.690876     -3.810651      5.264120
  H      -8.811082     -5.983699      3.308991
  H      -9.388485     -4.347792      3.115270
  H      -9.358643     -5.090314      0.904721
  H      -7.858930     -5.991111      1.048961
  H      -7.883921     -3.605515     -0.195551
  H      -6.500969     -4.076432      0.797445
  H      -8.874716     -2.461327      1.860791
  H      -7.351992     -1.740591      1.348019
  H      -6.099951     -2.715543      3.089551
  H      -7.595627     -2.236311      3.883821
  H      -3.419882     -1.046873      9.044069
  H      -2.972847      0.188433      7.840214
  H      -1.716585     -0.533473      8.889986
  H      -1.819968     -1.460556      6.606781
  H      -2.502592     -3.269398      8.795949
  H      -0.882666     -2.854304      8.240950
  H      -1.877384     -3.768975      5.885110
  H      -0.999009     -4.772418      7.013008
  H      -1.707295     -6.768389      7.536235
  H      -3.408856     -7.237718      7.680853
  H      -2.383259     -6.942090      9.874347
  H      -1.847974     -5.319249      9.492459
  H      -4.405932     -6.097080     10.641592
  H      -3.866248     -4.469198     10.247384
  H      -5.940093     -4.878738      9.022472
  H      -5.340630     -6.402266      8.379715
  H      -4.304373     -3.587029      7.798050
  H      -5.191980     -4.604800      6.688103
  N      -4.515675     -3.116007      4.888705
  N      -4.670717     -2.075251      5.653675
  H      -5.160593     -1.280936      5.233359
  H      -3.859320     -1.909575      6.362732
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554322107337
  N      -3.077793     -3.984100      2.504125
  C      -2.918952     -4.965978      1.420679
  C      -2.737732     -6.356055      1.991309
  N      -3.810824     -6.629781      2.972412
  C      -5.081627     -7.044299      2.333215
  C      -6.213754     -6.610346      3.237488
  N      -6.073416     -5.168059      3.504642
  Mo     -4.225429     -4.617831      4.024390
  N      -3.369703     -5.694738      5.499029
  C      -2.584626     -6.857841      5.058660
  C      -3.373656     -7.597407      4.001882
  H      -2.396824     -7.558738      5.880038
  H      -1.591455     -6.557656      4.671781
  H      -4.270936     -8.027934      4.466525
  H      -2.793223     -8.415564      3.541980
  H      -7.167259     -6.839155      2.752286
  H      -6.209421     -7.196479      4.173978
  H      -5.168934     -6.524357      1.369444
  H      -5.081052     -8.131970      2.147159
  H      -2.031841     -4.749616      0.814485
  H      -3.783956     -4.940491      0.730890
  H      -1.777411     -6.397782      2.524504
  H      -2.729877     -7.126184      1.200517
  C       0.983517     -0.651497      2.835958
  N      -0.396659     -0.176504      2.851891
  C      -1.235187     -0.846147      3.840725
  C      -1.627540     -2.291983      3.509064
  C      -2.510004     -2.595160      2.267439
  C      -1.611085     -2.482075      1.008902
  C      -2.314289     -2.446890     -0.354743
  C      -3.456723     -1.430627     -0.379873
  C      -4.398130     -1.654804      0.802467
  C      -3.634381     -1.549932      2.120260
  C     -10.078672     -6.209905      5.954451
  N      -8.709649     -6.595307      5.620197
  C      -7.710555     -5.598487      6.010120
  C      -7.714405     -4.312291      5.181128
  C      -7.354011     -4.392063      3.673639
  C      -8.537040     -5.006563      2.886661
  C      -8.356146     -5.055942      1.359803
  C      -7.574306     -3.839935      0.835264
  C      -7.792713     -2.652750      1.768888
  C      -7.174811     -2.930999      3.146901
  C      -2.646596     -0.738696      8.324793
  N      -2.478756     -1.795675      7.318021
  C      -1.916071     -3.037992      7.893979
  C      -1.929928     -4.198264      6.891341
  C      -3.120654     -5.220585      6.917852
  C      -2.702551     -6.404741      7.825684
  C      -2.660520     -6.038527      9.314230
  C      -4.008155     -5.475545      9.825798
  C      -5.024875     -5.389409      8.687579
  C      -4.446612     -4.629186      7.492100
  H       1.457132     -0.663313      3.840387
  H       1.583326     -0.011314      2.175983
  H       1.027112     -1.674550      2.434529
  H      -0.406798      0.827882      3.030674
  H      -0.725723     -0.882589      4.835235
  H      -2.142874     -0.240277      3.978783
  H      -0.724818     -2.921932      3.439501
  H      -2.178466     -2.658464      4.384761
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  H      -1.087659     -1.522278      1.145038
  H      -1.568281     -2.199590     -1.126295
  H      -2.719479     -3.432984     -0.626965
  H      -4.003557     -1.498774     -1.332661
  H      -3.045691     -0.407702     -0.320565
  H      -5.211984     -0.913896      0.788719
  H      -4.875835     -2.645573      0.722034
  H      -4.317054     -1.617548      2.977406
  H      -3.167837     -0.552403      2.159059
  H     -10.199279     -5.869842      7.004486
  H     -10.414731     -5.393183      5.299195
  H     -10.749535     -7.063136      5.787180
  H      -8.491160     -7.470515      6.098661
  H      -7.832594     -5.294543      7.074047
  H      -6.719294     -6.071729      5.936523
  H      -6.994842     -3.627964      5.659655
  H      -8.694910     -3.815169      5.263879
  H      -8.810546     -5.983763      3.304067
  H      -9.390126     -4.347747      3.113070
  H      -9.356881     -5.081447      0.900846
  H      -7.858956     -5.985873      1.044330
  H      -7.875833     -3.598455     -0.194541
  H      -6.496852     -4.071274      0.803493
  H      -8.874248     -2.458399      1.861800
  H      -7.350866     -1.735400      1.353194
  H      -6.102137     -2.713005      3.095650
  H      -7.599905     -2.235987      3.887942
  H      -3.422531     -1.045869      9.039939
  H      -2.973877      0.187947      7.834769
  H      -1.718584     -0.532901      8.886817
  H      -1.822317     -1.462564      6.603147
  H      -2.501750     -3.269584      8.794475
  H      -0.882095     -2.852755      8.238899
  H      -1.880848     -3.767452      5.883059
  H      -0.997282     -4.770707      7.007974
  H      -1.706877     -6.769008      7.535822
  H      -3.408466     -7.238103      7.681247
  H      -2.382225     -6.942947      9.874465
  H      -1.845288     -5.320678      9.491793
  H      -4.402238     -6.094379     10.644728
  H      -3.861922     -4.467466     10.247163
  H      -5.937957     -4.876331      9.025827
  H      -5.340179     -6.400622      8.382473
  H      -4.302277     -3.586006      7.801177
  H      -5.190708     -4.602559      6.690818
  N      -4.516637     -3.114912      4.891518
  N      -4.667642     -2.074835      5.657322
  H      -5.159594     -1.280799      5.238813
  H      -3.854560     -1.908612      6.364328
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554342423789
  N      -3.079477     -3.981576      2.502516
  C      -2.924296     -4.962398      1.417670
  C      -2.739206     -6.352395      1.986812
  N      -3.809417     -6.627279      2.970430
  C      -5.080771     -7.044236      2.334629
  C      -6.212653     -6.610886      3.239289
  N      -6.073714     -5.168522      3.505996
  Mo     -4.226881     -4.614254      4.023699
  N      -3.367867     -5.688939      5.497869
  C      -2.578887     -6.848482      5.054858
  C      -3.367882     -7.591783      4.000714
  H      -2.384763     -7.548708      5.875275
  H      -1.588515     -6.543605      4.664396
  H      -4.263131     -8.023778      4.468174
  H      -2.786298     -8.409382      3.541265
  H      -7.165972     -6.841026      2.754327
  H      -6.207679     -7.196434      4.176197
  H      -5.170511     -6.526282      1.369987
  H      -5.079637     -8.132262      2.150391
  H      -2.040032     -4.744666      0.807801
  H      -3.791872     -4.937635      0.731224
  H      -1.777237     -6.393086      2.517031
  H      -2.732444     -7.122067      1.195549
  C       0.991007     -0.669929      2.837346
  N      -0.385550     -0.184736      2.849164
  C      -1.231530     -0.846338      3.837148
  C      -1.632936     -2.290576      3.508808
  C      -2.512312     -2.592924      2.265441
  C      -1.611697     -2.481014      1.008065
  C      -2.313101     -2.444209     -0.356735
  C      -3.454848     -1.427064     -0.382654
  C      -4.398537     -1.652274      0.797620
  C      -3.636930     -1.548132      2.116630
  C     -10.077566     -6.211437      5.954858
  N      -8.708320     -6.596217      5.620289
  C      -7.709793     -5.599006      6.010989
  C      -7.714240     -4.312866      5.182093
  C      -7.354880     -4.393344      3.674637
  C      -8.538019     -5.009411      2.889159
  C      -8.358263     -5.060070      1.362132
  C      -7.576053     -3.844916      0.836316
  C      -7.795516     -2.656382      1.768095
  C      -7.177364     -2.932382      3.146470
  C      -2.650022     -0.738598      8.335716
  N      -2.480892     -1.792789      7.326167
  C      -1.918395     -3.036375      7.899450
  C      -1.930279     -4.193662      6.893265
  C      -3.119952     -5.217284      6.917603
  C      -2.702007     -6.403064      7.823397
  C      -2.661529     -6.041208      9.313369
  C      -4.008209     -5.476539      9.824977
  C      -5.025071     -5.389354      8.687055
  C      -4.446938     -4.627941      7.492049
  H       1.463323     -0.680377      3.842434
  H       1.596386     -0.037711      2.174737
  H       1.027205     -1.695302      2.441096
  H      -0.389081      0.820010      3.026209
  H      -0.725862     -0.883180      4.833601
  H      -2.135112     -0.233284      3.970768
  H      -0.734499     -2.927432      3.445426
  H      -2.191013     -2.650219      4.382554
  H      -0.828921     -3.256318      1.036256
  H      -1.086058     -1.522464      1.144387
  H      -1.565624     -2.196734     -1.126784
  H      -2.718934     -3.429692     -0.630605
  H      -4.000144     -1.493425     -1.336464
  H      -3.042969     -0.404580     -0.321159
  H      -5.212662     -0.911649      0.782999
  H      -4.875675     -2.643068      0.715591
  H      -4.320663     -1.617109      2.972869
  H      -3.171255     -0.550159      2.156836
  H     -10.197943     -5.872311      7.005231
  H     -10.413632     -5.394171      5.300268
  H     -10.748211     -7.064691      5.786827
  H      -8.489576     -7.471591      6.098347
  H      -7.832520     -5.295455      7.074963
  H      -6.718205     -6.071703      5.937501
  H      -6.994643     -3.628411      5.660162
  H      -8.694959     -3.816067      5.264874
  H      -8.809846     -5.986641      3.307727
  H      -9.391521     -4.351182      3.115597
  H      -9.359278     -5.085129      0.903804
  H      -7.861733     -5.990593      1.047183
  H      -7.876343     -3.605150     -0.194251
  H      -6.498613     -4.076196      0.806583
  H      -8.877290     -2.462961      1.860701
  H      -7.354329     -1.739187      1.351262
  H      -6.104833     -2.713649      3.094256
  H      -7.602606     -2.236757      3.886789
  H      -3.428601     -1.046870      9.047567
  H      -2.974440      0.189933      7.847380
  H      -1.723388     -0.535892      8.901154
  H      -1.823437     -1.457984      6.612927
  H      -2.505407     -3.270759      8.798253
  H      -0.884983     -2.851512      8.246455
  H      -1.881940     -3.759772      5.886375
  H      -0.996869     -4.765194      7.008587
  H      -1.705581     -6.765833      7.534300
  H      -3.407043     -7.236599      7.675740
  H      -2.386226     -6.947983      9.871274
  H      -1.844714     -5.325922      9.493887
  H      -4.402474     -6.094290     10.644634
  H      -3.860782     -4.468250     10.245603
  H      -5.938094     -4.876543      9.025729
  H      -5.340168     -6.400369      8.380974
  H      -4.304224     -3.584722      7.801785
  H      -5.190864     -4.602096      6.690485
  N      -4.519177     -3.111986      4.891323
  N      -4.670619     -2.071283      5.656178
  H      -5.154592     -1.274815      5.233003
  H      -3.860783     -1.907410      6.366677
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554382756145
  N      -3.081836     -3.979689      2.501187
  C      -2.928738     -4.957772      1.414518
  C      -2.739785     -6.347805      1.981448
  N      -3.807199     -6.624805      2.966521
  C      -5.078555     -7.043700      2.333319
  C      -6.210793     -6.611609      3.237963
  N      -6.073864     -5.169672      3.504220
  Mo     -4.229121     -4.612497      4.022357
  N      -3.369321     -5.686001      5.495770
  C      -2.574101     -6.839511      5.049325
  C      -3.361668     -7.586722      3.996981
  H      -2.373543     -7.539246      5.868527
  H      -1.586798     -6.528231      4.656296
  H      -4.254791     -8.021583      4.465924
  H      -2.777474     -8.402564      3.537598
  H      -7.163970     -6.843020      2.753107
  H      -6.204880     -7.196515      4.175242
  H      -5.169791     -6.526894      1.368196
  H      -5.076650     -8.131904      2.150002
  H      -2.046953     -4.737707      0.802168
  H      -3.798503     -4.933363      0.730545
  H      -1.776584     -6.387736      2.509278
  H      -2.733778     -7.116505      1.189235
  C       1.001200     -0.694717      2.839994
  N      -0.370894     -0.197134      2.850092
  C      -1.223983     -0.850762      3.837271
  C      -1.636682     -2.292446      3.511634
  C      -2.515022     -2.590629      2.267370
  C      -1.614994     -2.476046      1.009858
  C      -2.317164     -2.431247     -0.354529
  C      -3.457154     -1.411894     -0.375180
  C      -4.401250     -1.641564      0.803886
  C      -3.639136     -1.544496      2.123207
  C     -10.066134     -6.211477      5.970296
  N      -8.696451     -6.593450      5.634232
  C      -7.700553     -5.590129      6.015914
  C      -7.711934     -4.308743      5.179811
  C      -7.355359     -4.395506      3.672002
  C      -8.538424     -5.016210      2.890692
  C      -8.359997     -5.073372      1.363698
  C      -7.577667     -3.860939      0.832144
  C      -7.798205     -2.667698      1.757838
  C      -7.179578     -2.936753      3.137414
  C      -2.651730     -0.737839      8.338557
  N      -2.486834     -1.792383      7.328695
  C      -1.922561     -3.035734      7.900571
  C      -1.934969     -4.191640      6.892827
  C      -3.123935     -5.215818      6.915806
  C      -2.707095     -6.401573      7.821733
  C      -2.669750     -6.042395      9.312382
  C      -4.016433     -5.476031      9.821656
  C      -5.031620     -5.389274      8.682367
  C      -4.452483     -4.627833      7.487919
  H       1.473413     -0.706634      3.845067
  H       1.612366     -0.070033      2.175489
  H       1.027931     -1.721516      2.446695
  H      -0.365811      0.807515      3.027257
  H      -0.721391     -0.889440      4.835159
  H      -2.122981     -0.230037      3.967584
  H      -0.743992     -2.937814      3.452502
  H      -2.201354     -2.644297      4.383593
  H      -0.834818     -3.254228      1.034314
  H      -1.085716     -1.520089      1.149512
  H      -1.569528     -2.181567     -1.123686
  H      -2.725347     -3.414483     -0.633154
  H      -4.002443     -1.471937     -1.329412
  H      -3.043378     -0.390508     -0.307997
  H      -5.214036     -0.899388      0.792962
  H      -4.880357     -2.630854      0.717216
  H      -4.322684     -1.617414      2.979483
  H      -3.173336     -0.546710      2.168296
  H     -10.184540     -5.866450      7.018969
  H     -10.406545     -5.399257      5.311710
  H     -10.734235     -7.068022      5.809097
  H      -8.472965     -7.465039      6.116935
  H      -7.821431     -5.280802      7.078483
  H      -6.707376     -6.059638      5.942247
  H      -6.993482     -3.619466      5.652087
  H      -8.694060     -3.814603      5.262566
  H      -8.808389     -5.992042      3.313883
  H      -9.392449     -4.358082      3.115394
  H      -9.361353     -5.099840      0.906211
  H      -7.864044     -6.005516      1.052535
  H      -7.876703     -3.626848     -0.200067
  H      -6.500100     -4.092222      0.805307
  H      -8.880196     -2.474820      1.849372
  H      -7.357689     -1.752117      1.336832
  H      -6.107110     -2.717398      3.083488
  H      -7.604627     -2.238006      3.874896
  H      -3.428511     -1.044792      9.052980
  H      -2.976307      0.191098      7.851054
  H      -1.723286     -0.536048      8.901485
  H      -1.832314     -1.458073      6.612745
  H      -2.508447     -3.271321      8.799830
  H      -0.888777     -2.850957      8.246788
  H      -1.887788     -3.755945      5.886865
  H      -1.001269     -4.763179      7.006502
  H      -1.709808     -6.763671      7.534821
  H      -3.411520     -7.235267      7.671325
  H      -2.397816     -6.950771      9.869304
  H      -1.851779     -5.329090      9.496105
  H      -4.412090     -6.092433     10.641674
  H      -3.868863     -4.467317     10.241305
  H      -5.945488     -4.877033      9.019645
  H      -5.345556     -6.400543      8.375603
  H      -4.311642     -3.584101      7.796810
  H      -5.195327     -4.604185      6.685142
  N      -4.520340     -3.110336      4.889635
  N      -4.672701     -2.069200      5.652082
  H      -5.140535     -1.268920      5.219019
  H      -3.864528     -1.907944      6.362459
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554070929664
  N      -3.096298     -3.974391      2.501066
  C      -2.940437     -4.949262      1.414567
  C      -2.737605     -6.335990      1.981961
  N      -3.797958     -6.618246      2.971289
  C      -5.067355     -7.046490      2.341218
  C      -6.200967     -6.620929      3.245699
  N      -6.075829     -5.177884      3.506688
  Mo     -4.236160     -4.610508      4.026963
  N      -3.372010     -5.677876      5.500981
  C      -2.558565     -6.815338      5.048961
  C      -3.338292     -7.573647      4.000685
  H      -2.346037     -7.513504      5.866502
  H      -1.577971     -6.488571      4.653299
  H      -4.222855     -8.022127      4.473316
  H      -2.742781     -8.379927      3.538982
  H      -7.155767     -6.864548      2.769310
  H      -6.182717     -7.200799      4.186348
  H      -5.160408     -6.531031      1.375305
  H      -5.058964     -8.135055      2.159762
  H      -2.063733     -4.725156      0.795814
  H      -3.813698     -4.930839      0.734961
  H      -1.770923     -6.370634      2.503550
  H      -2.732234     -7.104413      1.189362
  C       1.022385     -0.740668      2.813729
  N      -0.343057     -0.224850      2.852014
  C      -1.190495     -0.877756      3.845114
  C      -1.626001     -2.311694      3.514331
  C      -2.523191     -2.587558      2.278449
  C      -1.639317     -2.462633      1.010581
  C      -2.361491     -2.406874     -0.342794
  C      -3.499868     -1.384629     -0.339274
  C      -4.427099     -1.621153      0.851984
  C      -3.644186     -1.536454      2.160452
  C     -10.078718     -6.243006      5.962851
  N      -8.706043     -6.619890      5.632450
  C      -7.715902     -5.610135      6.011515
  C      -7.729528     -4.329786      5.173230
  C      -7.360841     -4.411012      3.666938
  C      -8.531886     -5.030717      2.868770
  C      -8.332996     -5.078635      1.343724
  C      -7.551131     -3.858610      0.826878
  C      -7.785802     -2.671570      1.757587
  C      -7.182195     -2.948510      3.141841
  C      -2.616583     -0.730380      8.308330
  N      -2.452692     -1.795294      7.310382
  C      -1.905245     -3.038673      7.895462
  C      -1.925338     -4.193786      6.888179
  C      -3.124662     -5.204746      6.917319
  C      -2.726818     -6.391227      7.830079
  C      -2.697386     -6.033035      9.320970
  C      -4.042576     -5.452116      9.818540
  C      -5.047070     -5.348289      8.670844
  C      -4.446886     -4.594391      7.482559
  H       1.509041     -0.774937      3.811562
  H       1.631614     -0.111787      2.150940
  H       1.031129     -1.760839      2.402068
  H      -0.320274      0.777040      3.044141
  H      -0.678363     -0.929535      4.837395
  H      -2.080624     -0.246414      3.988448
  H      -0.742098     -2.967818      3.436769
  H      -2.180468     -2.662849      4.390674
  H      -0.860249     -3.242687      1.018311
  H      -1.104881     -1.509609      1.150762
  H      -1.625490     -2.155236     -1.122587
  H      -2.777231     -3.387869     -0.620331
  H      -4.059320     -1.435447     -1.286004
  H      -3.082232     -0.364672     -0.270077
  H      -5.236199     -0.874236      0.860217
  H      -4.912556     -2.607354      0.763974
  H      -4.315256     -1.614575      3.026548
  H      -3.175552     -0.539828      2.206770
  H     -10.200829     -5.893912      7.009961
  H     -10.419834     -5.434780      5.299362
  H     -10.742312     -7.103402      5.802673
  H      -8.478121     -7.488684      6.118117
  H      -7.841327     -5.298598      7.073241
  H      -6.720613     -6.076107      5.941432
  H      -7.017185     -3.637644      5.649380
  H      -8.714486     -3.839595      5.250991
  H      -8.803021     -6.010256      3.283211
  H      -9.391576     -4.377907      3.087719
  H      -9.327378     -5.111481      0.871682
  H      -7.824773     -6.006397      1.038085
  H      -7.840259     -3.619768     -0.207163
  H      -6.471902     -4.085097      0.810443
  H      -8.869865     -2.483260      1.838028
  H      -7.344033     -1.750898      1.348301
  H      -6.109142     -2.727704      3.100740
  H      -7.614992     -2.254048      3.878889
  H      -3.397365     -1.027488      9.023307
  H      -2.936690      0.195202      7.810972
  H      -1.690144     -0.524992      8.874202
  H      -1.791932     -1.474760      6.594289
  H      -2.504424     -3.264974      8.788572
  H      -0.873113     -2.867099      8.254642
  H      -1.879356     -3.758868      5.881256
  H      -0.996213     -4.774460      6.997750
  H      -1.733184     -6.767737      7.548560
  H      -3.441320     -7.216608      7.677914
  H      -2.440811     -6.943787      9.881377
  H      -1.873141     -5.328559      9.512387
  H      -4.452964     -6.067113     10.632663
  H      -3.887261     -4.446537     10.243875
  H      -5.957339     -4.825440      9.001833
  H      -5.371434     -6.354676      8.357583
  H      -4.287814     -3.553697      7.794999
  H      -5.183654     -4.554928      6.675107
  N      -4.532150     -3.107633      4.894053
  N      -4.705759     -2.070994      5.650618
  H      -5.125793     -1.261128      5.189132
  H      -3.916234     -1.910705      6.374496
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554407157550
  N      -3.089567     -3.977772      2.498421
  C      -2.937053     -4.954951      1.412637
  C      -2.740686     -6.342665      1.981468
  N      -3.802148     -6.620977      2.971178
  C      -5.073810     -7.046609      2.344245
  C      -6.204290     -6.615646      3.251137
  N      -6.073889     -5.172318      3.507838
  Mo     -4.231912     -4.609171      4.023928
  N      -3.369614     -5.677066      5.498556
  C      -2.564195     -6.822064      5.050752
  C      -3.348486     -7.577707      4.002436
  H      -2.356111     -7.518843      5.870835
  H      -1.580775     -6.502604      4.655078
  H      -4.237184     -8.018440      4.473983
  H      -2.758764     -8.389817      3.543309
  H      -7.159009     -6.855199      2.773290
  H      -6.189493     -7.194255      4.192314
  H      -5.169651     -6.533121      1.377719
  H      -5.068712     -8.135410      2.164576
  H      -2.058763     -4.732812      0.796296
  H      -3.809881     -4.934255      0.731800
  H      -1.775059     -6.378702      2.504934
  H      -2.736265     -7.112840      1.190617
  C       1.014296     -0.721436      2.827156
  N      -0.352793     -0.209850      2.840836
  C      -1.210258     -0.856096      3.828880
  C      -1.635531     -2.295063      3.507323
  C      -2.520084     -2.589129      2.266349
  C      -1.625026     -2.475140      1.005434
  C      -2.333376     -2.429758     -0.355367
  C      -3.470217     -1.406860     -0.371616
  C      -4.409831     -1.632902      0.811787
  C      -3.641456     -1.539343      2.128057
  C     -10.077065     -6.237111      5.949943
  N      -8.706841     -6.617539      5.614820
  C      -7.711132     -5.618528      6.007097
  C      -7.719909     -4.329434      5.183356
  C      -7.357425     -4.403158      3.676308
  C      -8.535373     -5.021137      2.886072
  C      -8.351880     -5.064671      1.359045
  C      -7.569286     -3.847101      0.839924
  C      -7.795433     -2.661221      1.773908
  C      -7.181616     -2.940310      3.153570
  C      -2.629241     -0.730082      8.343952
  N      -2.473185     -1.786989      7.335678
  C      -1.915488     -3.032862      7.907652
  C      -1.934335     -4.186551      6.897528
  C      -3.127051     -5.205889      6.917936
  C      -2.716105     -6.392583      7.824586
  C      -2.683308     -6.036367      9.315467
  C      -4.031202     -5.468754      9.820461
  C      -5.040881     -5.376530      8.676841
  C      -4.454861     -4.613818      7.487083
  H       1.488461     -0.740548      3.831060
  H       1.630411     -0.101125      2.163075
  H       1.029915     -1.747353      2.431028
  H      -0.336657      0.794048      3.021123
  H      -0.707867     -0.897163      4.826679
  H      -2.104784     -0.228546      3.958183
  H      -0.749103     -2.948814      3.446988
  H      -2.199822     -2.638088      4.382094
  H      -0.846092     -3.254670      1.026555
  H      -1.093348     -1.520388      1.143308
  H      -1.589017     -2.183604     -1.128810
  H      -2.746199     -3.412123     -0.630542
  H      -4.019463     -1.465129     -1.323651
  H      -3.053067     -0.386719     -0.306192
  H      -5.218538     -0.886143      0.805031
  H      -4.894996     -2.619334      0.726869
  H      -4.322013     -1.611102      2.986729
  H      -3.173311     -0.542743      2.172592
  H     -10.198198     -5.900563      7.001080
  H     -10.414289     -5.419061      5.296965
  H     -10.745458     -7.091583      5.779368
  H      -8.484535     -7.493258      6.090473
  H      -7.833317     -5.318827      7.072317
  H      -6.718448     -6.088583      5.930049
  H      -7.002710     -3.644556      5.663550
  H      -8.702152     -3.835837      5.267885
  H      -8.803985     -6.001408      3.300270
  H      -9.392351     -4.367972      3.114098
  H      -9.351627     -5.088680      0.897928
  H      -7.853721     -5.993468      1.041716
  H      -7.864235     -3.606031     -0.191802
  H      -6.491028     -4.076971      0.816128
  H      -8.878137     -2.470969      1.862530
  H      -7.355164     -1.741415      1.362281
  H      -6.109060     -2.719330      3.105757
  H      -7.609874     -2.247729      3.895068
  H      -3.403729     -1.032068      9.063029
  H      -2.952319      0.199584      7.856689
  H      -1.697724     -0.530454      8.902937
  H      -1.819789     -1.457283      6.616827
  H      -2.503829     -3.266432      8.806108
  H      -0.881048     -2.855558      8.256176
  H      -1.887232     -3.748352      5.892886
  H      -1.003157     -4.763089      7.007570
  H      -1.719110     -6.757564      7.540407
  H      -3.422559     -7.224239      7.670753
  H      -2.415293     -6.946231      9.871810
  H      -1.864766     -5.324699      9.503909
  H      -4.432039     -6.087247     10.636435
  H      -3.883650     -4.461854     10.244398
  H      -5.955421     -4.863675      9.011487
  H      -5.355579     -6.386199      8.364991
  H      -4.309947     -3.571472      7.798871
  H      -5.194915     -4.585259      6.682206
  N      -4.519559     -3.103236      4.885252
  N      -4.677259     -2.059243      5.640908
  H      -5.116716     -1.254178      5.187568
  H      -3.870307     -1.896418      6.347476
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.553759502817
  N      -3.089007     -3.973235      2.502022
  C      -2.943842     -4.945190      1.408972
  C      -2.747601     -6.337377      1.968102
  N      -3.806729     -6.619221      2.960617
  C      -5.082747     -7.039354      2.336697
  C      -6.210073     -6.608174      3.249410
  N      -6.073755     -5.165126      3.512847
  Mo     -4.228087     -4.610416      4.027079
  N      -3.364366     -5.689362      5.492667
  C      -2.562113     -6.834644      5.036897
  C      -3.351299     -7.583149      3.985589
  H      -2.351850     -7.535724      5.852821
  H      -1.579352     -6.514606      4.639449
  H      -4.239812     -8.024407      4.457036
  H      -2.765184     -8.394244      3.520175
  H      -7.166050     -6.840907      2.770997
  H      -6.196956     -7.192603      4.186809
  H      -5.181333     -6.522503      1.372490
  H      -5.081133     -8.127417      2.152603
  H      -2.068690     -4.720051      0.789327
  H      -3.820225     -4.919302      0.733255
  H      -1.780076     -6.377648      2.487826
  H      -2.747226     -7.103429      1.173206
  C       1.020992     -0.730631      2.849271
  N      -0.344200     -0.214651      2.862388
  C      -1.204860     -0.861567      3.847359
  C      -1.632784     -2.298486      3.518889
  C      -2.515092     -2.585587      2.274356
  C      -1.616102     -2.473308      1.015943
  C      -2.320212     -2.425053     -0.346847
  C      -3.453432     -1.398539     -0.365848
  C      -4.396949     -1.621395      0.814862
  C      -3.632196     -1.531199      2.133289
  C     -10.072807     -6.163692      5.966662
  N      -8.700833     -6.553074      5.649976
  C      -7.706432     -5.547002      6.028676
  C      -7.712339     -4.276971      5.176739
  C      -7.355228     -4.387490      3.671451
  C      -8.539132     -5.022241      2.903517
  C      -8.360601     -5.108608      1.378303
  C      -7.581501     -3.904413      0.824410
  C      -7.804887     -2.695564      1.728797
  C      -7.182731     -2.938296      3.111661
  C      -2.721545     -0.722650      8.313007
  N      -2.543013     -1.781096      7.309594
  C      -1.963212     -3.012782      7.890875
  C      -1.951049     -4.175008      6.890060
  C      -3.119130     -5.222931      6.914241
  C      -2.672682     -6.405596      7.810163
  C      -2.631821     -6.055915      9.302721
  C      -3.984873     -5.517873      9.825204
  C      -5.009147     -5.443945      8.693670
  C      -4.454508     -4.664322      7.499366
  H       1.493459     -0.754215      3.853837
  H       1.640272     -0.110830      2.187854
  H       1.033557     -1.755508      2.450603
  H      -0.325183      0.788843      3.044788
  H      -0.703301     -0.907769      4.845342
  H      -2.097686     -0.232372      3.978716
  H      -0.747532     -2.953641      3.457826
  H      -2.201023     -2.645428      4.392283
  H      -0.839509     -3.254926      1.038617
  H      -1.082297     -1.519965      1.155837
  H      -1.572704     -2.180589     -1.117698
  H      -2.735047     -3.405907     -0.624020
  H      -4.000231     -1.455031     -1.319306
  H      -3.033201     -0.379841     -0.299231
  H      -5.203279     -0.872356      0.805783
  H      -4.884847     -2.606265      0.728805
  H      -4.315684     -1.600824      2.989231
  H      -3.160262     -0.536553      2.179748
  H     -10.201607     -5.804976      7.009441
  H     -10.404053     -5.359203      5.294222
  H     -10.741313     -7.020504      5.809211
  H      -8.484199     -7.419034      6.145487
  H      -7.834034     -5.224373      7.086402
  H      -6.713311     -6.018259      5.967370
  H      -6.993062     -3.582083      5.639367
  H      -8.693426     -3.779761      5.251149
  H      -8.809610     -5.989779      3.345126
  H      -9.393047     -4.360037      3.116676
  H      -9.361882     -5.145930      0.921558
  H      -7.862675     -6.045462      1.085088
  H      -7.881485     -3.690227     -0.211756
  H      -6.503337     -4.133027      0.801582
  H      -8.887247     -2.504648      1.818435
  H      -7.368121     -1.786233      1.291251
  H      -6.110944     -2.717846      3.051407
  H      -7.607186     -2.227382      3.837774
  H      -3.492475     -1.034711      9.031214
  H      -3.059302      0.198861      7.820554
  H      -1.795430     -0.504290      8.873634
  H      -1.891150     -1.441909      6.593537
  H      -2.549888     -3.252696      8.788486
  H      -0.934223     -2.810450      8.241640
  H      -1.910320     -3.742838      5.882728
  H      -1.006844     -4.727886      7.007875
  H      -1.670158     -6.745542      7.515047
  H      -3.360903     -7.252409      7.657555
  H      -2.339139     -6.962797      9.851406
  H      -1.826119     -5.328838      9.485949
  H      -4.363166     -6.146566     10.643986
  H      -3.853273     -4.509263     10.250014
  H      -5.930421     -4.951968      9.040558
  H      -5.305474     -6.459201      8.383287
  H      -4.330719     -3.619895      7.812720
  H      -5.204528     -4.651161      6.702926
  N      -4.508880     -3.110966      4.900631
  N      -4.660658     -2.068770      5.668188
  H      -5.073053     -1.244862      5.220483
  H      -3.879972     -1.942335      6.413010
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554427127398
  N      -3.087800     -3.974196      2.497906
  C      -2.935514     -4.949738      1.409134
  C      -2.738611     -6.339382      1.974071
  N      -3.799250     -6.620624      2.964914
  C      -5.072856     -7.044976      2.338688
  C      -6.202219     -6.615942      3.248999
  N      -6.071003     -5.172013      3.509051
  Mo     -4.227445     -4.611558      4.023271
  N      -3.362028     -5.684450      5.493607
  C      -2.558940     -6.831069      5.043193
  C      -3.344363     -7.581989      3.992160
  H      -2.351784     -7.530758      5.860970
  H      -1.574877     -6.512253      4.648351
  H      -4.232923     -8.023927      4.462852
  H      -2.756031     -8.392914      3.529370
  H      -7.157383     -6.854097      2.771150
  H      -6.186692     -7.197540      4.188219
  H      -5.171252     -6.528995      1.373746
  H      -5.067928     -8.133267      2.155924
  H      -2.057458     -4.726189      0.793004
  H      -3.808438     -4.927870      0.728947
  H      -1.772294     -6.376271      2.496496
  H      -2.734674     -7.107707      1.181403
  C       1.007213     -0.708840      2.831482
  N      -0.360710     -0.199733      2.849916
  C      -1.215152     -0.852350      3.836296
  C      -1.636723     -2.290935      3.508136
  C      -2.522622     -2.583151      2.267147
  C      -1.628803     -2.460830      1.005762
  C      -2.337566     -2.413274     -0.354839
  C      -3.478979     -1.395578     -0.366652
  C      -4.416790     -1.630341      0.816439
  C      -3.648406     -1.537674      2.132514
  C     -10.073103     -6.179372      5.978857
  N      -8.703385     -6.569032      5.652175
  C      -7.705842     -5.563818      6.024371
  C      -7.712284     -4.292422      5.173129
  C      -7.353443     -4.397879      3.666795
  C      -8.533622     -5.030350      2.890893
  C      -8.349944     -5.107564      1.365429
  C      -7.568496     -3.900552      0.820307
  C      -7.795102     -2.696008      1.729773
  C      -7.178747     -2.945872      3.113862
  C      -2.647931     -0.748426      8.355971
  N      -2.474279     -1.799667      7.344830
  C      -1.920162     -3.046648      7.917093
  C      -1.929626     -4.197203      6.903302
  C      -3.121401     -5.218036      6.915738
  C      -2.711702     -6.407178      7.820698
  C      -2.680598     -6.051008      9.311966
  C      -4.029367     -5.484598      9.816368
  C      -5.037971     -5.391774      8.671829
  C      -4.450528     -4.627320      7.483580
  H       1.482599     -0.732807      3.834804
  H       1.621427     -0.083797      2.170165
  H       1.023971     -1.732488      2.429610
  H      -0.346076      0.803436      3.034960
  H      -0.710617     -0.897344      4.832931
  H      -2.110919     -0.227954      3.970474
  H      -0.748216     -2.941398      3.443282
  H      -2.197930     -2.639561      4.383762
  H      -0.845516     -3.235942      1.023726
  H      -1.102159     -1.503551      1.147018
  H      -1.594452     -2.160382     -1.127343
  H      -2.745743     -3.396202     -0.634186
  H      -4.028752     -1.453328     -1.318406
  H      -3.066525     -0.373748     -0.298158
  H      -5.229488     -0.887909      0.812664
  H      -4.896535     -2.619368      0.728519
  H      -4.328829     -1.615152      2.990618
  H      -3.184368     -0.539354      2.180023
  H     -10.194277     -5.821197      7.022788
  H     -10.409010     -5.374373      5.309201
  H     -10.742939     -7.036029      5.825728
  H      -8.483545     -7.435378      6.145855
  H      -7.828266     -5.241454      7.082861
  H      -6.713799     -6.036697      5.958566
  H      -6.992698     -3.598798      5.638234
  H      -8.693282     -3.795097      5.248530
  H      -8.803719     -6.000794      3.326094
  H      -9.389521     -4.370926      3.104613
  H      -9.349717     -5.141997      0.905003
  H      -7.851227     -6.042886      1.068411
  H      -7.864687     -3.681115     -0.215929
  H      -6.490115     -4.129558      0.800165
  H      -8.877891     -2.505431      1.816332
  H      -7.356704     -1.784368      1.298237
  H      -6.106617     -2.725701      3.059227
  H      -7.606058     -2.238324      3.841562
  H      -3.431725     -1.056916      9.062061
  H      -2.967405      0.182466      7.868783
  H      -1.725012     -0.548624      8.928896
  H      -1.812016     -1.464232      6.636260
  H      -2.516189     -3.283941      8.809414
  H      -0.889093     -2.868975      8.275126
  H      -1.877645     -3.756182      5.899839
  H      -0.998107     -4.772076      7.017484
  H      -1.714002     -6.770983      7.537651
  H      -3.417232     -7.239027      7.664937
  H      -2.411597     -6.960507      9.868480
  H      -1.863259     -5.338358      9.500848
  H      -4.430742     -6.104181     10.631211
  H      -3.882623     -4.478056     10.241366
  H      -5.953048     -4.879588      9.005923
  H      -5.351647     -6.401214      8.359164
  H      -4.306206     -3.585412      7.797489
  H      -5.189619     -4.597108      6.677633
  N      -4.511515     -3.108227      4.890819
  N      -4.665973     -2.064786      5.652590
  H      -5.105582     -1.255584      5.204784
  H      -3.860662     -1.906770      6.364597
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554231181914
  N      -3.101227     -3.976395      2.490197
  C      -2.950714     -4.952640      1.404287
  C      -2.746064     -6.338554      1.973787
  N      -3.800679     -6.618503      2.969611
  C      -5.074090     -7.052004      2.351561
  C      -6.201372     -6.622139      3.263331
  N      -6.078779     -5.176538      3.510019
  Mo     -4.238872     -4.606017      4.019675
  N      -3.371689     -5.667289      5.495144
  C      -2.554918     -6.803144      5.045165
  C      -3.336032     -7.568834      4.001748
  H      -2.335339     -7.496258      5.865369
  H      -1.577262     -6.473196      4.644344
  H      -4.219035     -8.016363      4.477616
  H      -2.740627     -8.376672      3.542456
  H      -7.158528     -6.871781      2.796005
  H      -6.174135     -7.193617      4.208723
  H      -5.177556     -6.543097      1.383316
  H      -5.065535     -8.141582      2.176779
  H      -2.076377     -4.727873      0.783064
  H      -3.826936     -4.935412      0.727611
  H      -1.777399     -6.370485      2.491786
  H      -2.743531     -7.109970      1.184170
  C       1.036690     -0.774590      2.839658
  N      -0.322354     -0.241664      2.844857
  C      -1.195634     -0.873468      3.828962
  C      -1.638215     -2.307757      3.509370
  C      -2.519733     -2.591951      2.264220
  C      -1.617954     -2.485044      1.007589
  C      -2.319387     -2.429051     -0.356236
  C      -3.443581     -1.392365     -0.375521
  C      -4.391772     -1.611173      0.802280
  C      -3.629664     -1.530770      2.123320
  C     -10.079028     -6.273840      5.947694
  N      -8.711844     -6.652600      5.598408
  C      -7.711003     -5.662485      6.000705
  C      -7.720831     -4.360309      5.197740
  C      -7.363701     -4.413341      3.688752
  C      -8.543536     -5.020889      2.893204
  C      -8.366038     -5.040967      1.364764
  C      -7.583764     -3.816831      0.860677
  C      -7.805338     -2.644197      1.812490
  C      -7.187437     -2.943737      3.185931
  C      -2.662229     -0.711982      8.321525
  N      -2.494548     -1.770508      7.317278
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  C      -1.943129     -4.166513      6.886243
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  C      -2.711262     -6.376242      7.819744
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  C      -4.029249     -5.457527      9.816259
  C      -5.040548     -5.370237      8.673726
  C      -4.459708     -4.606097      7.482341
  H       1.504736     -0.800037      3.846309
  H       1.666159     -0.164438      2.178601
  H       1.038670     -1.800940      2.444312
  H      -0.291133      0.761968      3.025163
  H      -0.702321     -0.917923      4.831023
  H      -2.082945     -0.233515      3.948744
  H      -0.760647     -2.973945      3.455039
  H      -2.211260     -2.639920      4.382661
  H      -0.847882     -3.273444      1.030715
  H      -1.075598     -1.536946      1.149889
  H      -1.568745     -2.190867     -1.126098
  H      -2.743208     -3.405934     -0.634815
  H      -3.988518     -1.441022     -1.330593
  H      -3.014538     -0.377488     -0.304597
  H      -5.191516     -0.854748      0.794028
  H      -4.887880     -2.591255      0.711216
  H      -4.316156     -1.599171      2.977580
  H      -3.152402     -0.538666      2.174837
  H     -10.192842     -5.954149      7.004912
  H     -10.417373     -5.444196      5.310088
  H     -10.750883     -7.123509      5.766940
  H      -8.489149     -7.536549      6.058248
  H      -7.826087     -5.379723      7.071398
  H      -6.720188     -6.134178      5.909879
  H      -6.999718     -3.684483      5.684822
  H      -8.701629     -3.865821      5.293921
  H      -8.810109     -6.007410      3.293735
  H      -9.400330     -4.372227      3.134262
  H      -9.367500     -5.056868      0.907057
  H      -7.870302     -5.965441      1.031568
  H      -7.881423     -3.560760     -0.166640
  H      -6.505932     -4.048157      0.830533
  H      -8.887631     -2.454415      1.907440
  H      -7.365945     -1.718637      1.413098
  H      -6.114162     -2.724297      3.137951
  H      -7.611479     -2.260741      3.938600
  H      -3.437998     -1.017667      9.037885
  H      -2.990188      0.214025      7.830458
  H      -1.735006     -0.503515      8.884655
  H      -1.842388     -1.438951      6.598759
  H      -2.519702     -3.244865      8.791761
  H      -0.897739     -2.827979      8.244956
  H      -1.902305     -3.729807      5.880364
  H      -1.007963     -4.737073      6.994468
  H      -1.712529     -6.736088      7.535093
  H      -3.413231     -7.211947      7.666521
  H      -2.407875     -6.928802      9.867079
  H      -1.863583     -5.305224      9.498931
  H      -4.426612     -6.077082     10.633180
  H      -3.885598     -4.449668     10.239433
  H      -5.957312     -4.861818      9.009038
  H      -5.350482     -6.381562      8.362557
  H      -4.318906     -3.562546      7.792224
  H      -5.201093     -4.582077      6.678537
  N      -4.526178     -3.097602      4.876285
  N      -4.690375     -2.050605      5.626200
  H      -5.090990     -1.237781      5.151939
  H      -3.893816     -1.893884      6.342920
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554481440383
  N      -3.096093     -3.973382      2.501389
  C      -2.943501     -4.947537      1.412390
  C      -2.743240     -6.336269      1.977550
  N      -3.801768     -6.618427      2.969648
  C      -5.075035     -7.045722      2.345276
  C      -6.204484     -6.617757      3.255848
  N      -6.077204     -5.173210      3.512062
  Mo     -4.235727     -4.609782      4.027397
  N      -3.369588     -5.680325      5.498289
  C      -2.560299     -6.821692      5.046653
  C      -3.343270     -7.577334      3.997364
  H      -2.347656     -7.519596      5.864619
  H      -1.578998     -6.497194      4.649814
  H      -4.229685     -8.022653      4.468884
  H      -2.751642     -8.385981      3.534770
  H      -7.159880     -6.859999      2.780500
  H      -6.185296     -7.196375      4.196872
  H      -5.175188     -6.530873      1.379871
  H      -5.068395     -8.134193      2.163750
  H      -2.066526     -4.722187      0.795247
  H      -3.817286     -4.927066      0.733030
  H      -1.776207     -6.371381      2.498644
  H      -2.739346     -7.104950      1.185260
  C       1.015064     -0.733989      2.832549
  N      -0.348664     -0.213546      2.848142
  C      -1.209559     -0.856498      3.835377
  C      -1.641474     -2.293484      3.512968
  C      -2.527409     -2.583992      2.271908
  C      -1.632475     -2.466786      1.011048
  C      -2.340463     -2.419512     -0.349812
  C      -3.477624     -1.397068     -0.364241
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  C      -3.649780     -1.535187      2.135328
  C     -10.088139     -6.212083      5.950622
  N      -8.715797     -6.595046      5.627219
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  C      -7.728529     -4.311201      5.173723
  C      -7.361145     -4.402292      3.668745
  C      -8.535658     -5.029436      2.880540
  C      -8.344379     -5.090968      1.355119
  C      -7.559420     -3.879218      0.825804
  C      -7.791799     -2.682895      1.744719
  C      -7.183683     -2.945337      3.130062
  C      -2.631148     -0.734830      8.350219
  N      -2.474371     -1.788643      7.338982
  C      -1.913993     -3.035132      7.906208
  C      -1.933935     -4.186444      6.893173
  C      -3.123519     -5.209857      6.917401
  C      -2.705519     -6.396535      7.821606
  C      -2.667331     -6.039783      9.312421
  C      -4.014692     -5.476302      9.823702
  C      -5.029607     -5.386281      8.684533
  C      -4.450840     -4.621691      7.492220
  H       1.489411     -0.758830      3.836310
  H       1.634975     -0.115966      2.169898
  H       1.023695     -1.758925      2.433705
  H      -0.325849      0.789896      3.030864
  H      -0.707721     -0.900995      4.833334
  H      -2.101326     -0.225199      3.964938
  H      -0.758098     -2.951278      3.451885
  H      -2.206442     -2.633500      4.389036
  H      -0.852223     -3.245029      1.030791
  H      -1.102079     -1.511434      1.150976
  H      -1.596078     -2.171667     -1.122720
  H      -2.752877     -3.401511     -0.626900
  H      -4.026770     -1.453804     -1.316428
  H      -3.061079     -0.376818     -0.296683
  H      -5.226743     -0.880373      0.813153
  H      -4.901292     -2.613306      0.731246
  H      -4.331712     -1.610213      2.992545
  H      -3.183144     -0.538019      2.183029
  H     -10.215350     -5.863535      6.997117
  H     -10.422819     -5.402011      5.286469
  H     -10.754833     -7.069150      5.786455
  H      -8.495465     -7.465052      6.114172
  H      -7.850705     -5.278316      7.073760
  H      -6.729379     -6.060364      5.946690
  H      -7.012869     -3.620609      5.648368
  H      -8.711033     -3.816681      5.248808
  H      -8.806042     -6.004736      3.304864
  H      -9.393983     -4.373975      3.096669
  H      -9.341864     -5.119920      0.889383
  H      -7.844996     -6.023598      1.050937
  H      -7.848824     -3.650664     -0.210362
  H      -6.480881     -4.108382      0.810753
  H      -8.875199     -2.493508      1.826463
  H      -7.351279     -1.767090      1.324397
  H      -6.111051     -2.724800      3.083986
  H      -7.615034     -2.244362      3.861733
  H      -3.404434     -1.040275      9.069173
  H      -2.956654      0.195541      7.865948
  H      -1.699500     -0.534757      8.908847
  H      -1.822581     -1.455903      6.619901
  H      -2.500070     -3.271640      8.805295
  H      -0.879068     -2.857640      8.253168
  H      -1.893927     -3.745294      5.889223
  H      -1.000367     -4.760165      6.996670
  H      -1.708417     -6.758001      7.533489
  H      -3.409652     -7.230494      7.670109
  H      -2.393339     -6.948362      9.867985
  H      -1.850601     -5.325129      9.496702
  H      -4.410320     -6.096642     10.640812
  H      -3.868053     -4.469344     10.247792
  H      -5.944174     -4.876215      9.023242
  H      -5.342657     -6.396705      8.373916
  H      -4.307313     -3.578983      7.803531
  H      -5.194742     -4.594778      6.690794
  N      -4.516062     -3.104723      4.892547
  N      -4.671308     -2.059982      5.651289
  H      -5.090717     -1.246443      5.192725
  H      -3.867630     -1.905924      6.364419
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554451682386
  N      -3.089294     -3.970630      2.496258
  C      -2.935306     -4.945589      1.407659
  C      -2.737287     -6.334400      1.973195
  N      -3.797233     -6.615554      2.964268
  C      -5.071182     -7.040885      2.338730
  C      -6.199300     -6.613677      3.251983
  N      -6.072735     -5.168507      3.508620
  Mo     -4.229639     -4.607922      4.021619
  N      -3.366003     -5.681114      5.492717
  C      -2.559890     -6.826276      5.044330
  C      -3.341657     -7.577579      3.990863
  H      -2.354106     -7.525874      5.862584
  H      -1.575283     -6.505716      4.652387
  H      -4.229934     -8.022301      4.459321
  H      -2.750895     -8.386462      3.527713
  H      -7.155591     -6.856747      2.779002
  H      -6.177279     -7.192689      4.192651
  H      -5.172026     -6.523914      1.374528
  H      -5.064956     -8.128999      2.155179
  H      -2.056475     -4.721458      0.792649
  H      -3.807503     -4.924352      0.726493
  H      -1.770946     -6.370183      2.495711
  H      -2.733088     -7.103281      1.181117
  C       1.020915     -0.723960      2.826584
  N      -0.344123     -0.206828      2.840781
  C      -1.203900     -0.851015      3.828289
  C      -1.631800     -2.289171      3.505790
  C      -2.519151     -2.581243      2.265607
  C      -1.623765     -2.464693      1.004808
  C      -2.330633     -2.418047     -0.356498
  C      -3.466591     -1.394500     -0.372141
  C      -4.406775     -1.622022      0.810453
  C      -3.640149     -1.531277      2.127889
  C     -10.049650     -6.226390      5.987012
  N      -8.678557     -6.600720      5.648555
  C      -7.687653     -5.590583      6.024794
  C      -7.709676     -4.311362      5.185658
  C      -7.357094     -4.400952      3.677112
  C      -8.537551     -5.030803      2.899724
  C      -8.358889     -5.092258      1.372901
  C      -7.583259     -3.877315      0.836919
  C      -7.811475     -2.682507      1.758740
  C      -7.188715     -2.943386      3.137781
  C      -2.641167     -0.736745      8.333004
  N      -2.467915     -1.795904      7.330236
  C      -1.927521     -3.043198      7.914571
  C      -1.935432     -4.198660      6.906322
  C      -3.131367     -5.214364      6.915175
  C      -2.732771     -6.404901      7.823570
  C      -2.712195     -6.048442      9.314851
  C      -4.063622     -5.478960      9.808970
  C      -5.062086     -5.379294      8.656024
  C      -4.460920     -4.616230      7.473832
  H       1.493851     -0.748310      3.831049
  H       1.640211     -0.103905      2.165328
  H       1.032648     -1.748563      2.427023
  H      -0.323599      0.796975      3.022167
  H      -0.701546     -0.894355      4.826119
  H      -2.097329     -0.222195      3.957754
  H      -0.746245     -2.943709      3.442512
  H      -2.193171     -2.631675      4.384010
  H      -0.842795     -3.242052      1.025438
  H      -1.094354     -1.508699      1.144791
  H      -1.585562     -2.171307     -1.129126
  H      -2.743505     -3.399809     -0.633112
  H      -4.015692     -1.451787     -1.324318
  H      -3.049051     -0.374615     -0.305649
  H      -5.215462     -0.875291      0.804442
  H      -4.891533     -2.608703      0.723473
  H      -4.323014     -1.604789      2.984267
  H      -3.172028     -0.534817      2.175491
  H     -10.167923     -5.879555      7.035107
  H     -10.396676     -5.417862      5.327316
  H     -10.712839     -7.087403      5.829368
  H      -8.448119     -7.469794      6.132469
  H      -7.806467     -5.279384      7.087083
  H      -6.691992     -6.054299      5.948508
  H      -6.992828     -3.616637      5.652963
  H      -8.694072     -3.822367      5.270648
  H      -8.802279     -6.006485      3.326505
  H      -9.395477     -4.377164      3.122858
  H      -9.360217     -5.124942      0.915715
  H      -7.858666     -6.023071      1.064544
  H      -7.883547     -3.649150     -0.196250
  H      -6.503989     -4.102138      0.811188
  H      -8.894720     -2.497586      1.851494
  H      -7.379074     -1.764734      1.334469
  H      -6.117254     -2.719910      3.081547
  H      -7.615241     -2.244186      3.873938
  H      -3.430512     -1.035467      9.037084
  H      -2.952444      0.192659      7.837710
  H      -1.720334     -0.538201      8.909786
  H      -1.798106     -1.469959      6.624777
  H      -2.533535     -3.271598      8.802511
  H      -0.898662     -2.870801      8.281449
  H      -1.876679     -3.761745      5.901338
  H      -1.006865     -4.776904      7.027392
  H      -1.734311     -6.772384      7.548137
  H      -3.439975     -7.234323      7.662512
  H      -2.449220     -6.958234      9.873773
  H      -1.894902     -5.337443      9.509811
  H      -4.474365     -6.099699     10.618266
  H      -3.917064     -4.474298     10.238408
  H      -5.977432     -4.863118      8.983229
  H      -5.378278     -6.386581      8.338966
  H      -4.312157     -3.575740      7.790561
  H      -5.193838     -4.579716      6.662412
  N      -4.505641     -3.102028      4.887454
  N      -4.657639     -2.056871      5.648081
  H      -5.088370     -1.245630      5.195353
  H      -3.849952     -1.898225      6.356855
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554503963110
  N      -3.094297     -3.972828      2.499095
  C      -2.940532     -4.947618      1.410531
  C      -2.739495     -6.335847      1.976360
  N      -3.797847     -6.617819      2.968669
  C      -5.071763     -7.045305      2.344706
  C      -6.200484     -6.618061      3.257143
  N      -6.075072     -5.172642      3.511895
  Mo     -4.233227     -4.609903      4.025547
  N      -3.367672     -5.681107      5.496762
  C      -2.558209     -6.823226      5.046989
  C      -3.339459     -7.577875      3.995634
  H      -2.347981     -7.521497      5.865251
  H      -1.575743     -6.499226      4.652570
  H      -4.226094     -8.024362      4.465563
  H      -2.747098     -8.385615      3.532509
  H      -7.156456     -6.862468      2.784218
  H      -6.178213     -7.195638      4.198694
  H      -5.173310     -6.529777      1.379818
  H      -5.064641     -8.133643      2.162551
  H      -2.063285     -4.722309      0.793893
  H      -3.813961     -4.928055      0.730807
  H      -1.772464     -6.369996      2.497632
  H      -2.735240     -7.105132      1.184666
  C       1.018640     -0.733554      2.825135
  N      -0.344995     -0.212829      2.841435
  C      -1.205174     -0.855196      3.829761
  C      -1.637101     -2.292423      3.508102
  C      -2.526146     -2.582697      2.269032
  C      -1.633565     -2.462648      1.006484
  C      -2.343404     -2.412563     -0.353275
  C      -3.480466     -1.390072     -0.363652
  C      -4.418059     -1.622056      0.820119
  C      -3.648753     -1.533785      2.136169
  C     -10.076592     -6.212695      5.963284
  N      -8.705023     -6.594459      5.635270
  C      -7.711758     -5.588983      6.017471
  C      -7.721419     -4.310302      5.177419
  C      -7.358970     -4.402759      3.671466
  C      -8.535661     -5.030441      2.886926
  C      -8.346588     -5.094527      1.361447
  C      -7.562806     -3.883181      0.829216
  C      -7.793785     -2.685814      1.747152
  C      -7.182485     -2.946403      3.131377
  C      -2.634419     -0.735168      8.345087
  N      -2.470793     -1.790918      7.337055
  C      -1.920781     -3.038615      7.911488
  C      -1.935376     -4.190954      6.899578
  C      -3.126960     -5.211898      6.917334
  C      -2.716251     -6.400083      7.823179
  C      -2.686163     -6.043628      9.314248
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  C      -5.043738     -5.385600      8.672862
  C      -4.455469     -4.620389      7.485617
  H       1.493039     -0.759335      3.828858
  H       1.638568     -0.114996      2.163038
  H       1.027068     -1.758110      2.425353
  H      -0.321617      0.790763      3.023435
  H      -0.702253     -0.899481      4.827195
  H      -2.097012     -0.224180      3.959913
  H      -0.753474     -2.949558      3.444246
  H      -2.198960     -2.632741      4.386513
  H      -0.852271     -3.239823      1.023435
  H      -1.103997     -1.506966      1.147715
  H      -1.600153     -2.162958     -1.126725
  H      -2.756115     -3.393822     -0.632009
  H      -4.031360     -1.444980     -1.314934
  H      -3.063830     -0.369959     -0.294839
  H      -5.227645     -0.876234      0.817841
  H      -4.901819     -2.608971      0.731544
  H      -4.329912     -1.610581      2.993761
  H      -3.182075     -0.536712      2.185532
  H     -10.200641     -5.863957      7.010085
  H     -10.414497     -5.403170      5.300091
  H     -10.743050     -7.070456      5.801762
  H      -8.482354     -7.464067      6.121856
  H      -7.836403     -5.276357      7.078640
  H      -6.718036     -6.057938      5.948379
  H      -7.004412     -3.618709      5.648950
  H      -8.703985     -3.816400      5.255298
  H      -8.805910     -6.004861      3.313257
  H      -9.393312     -4.374193      3.103347
  H      -9.344752     -5.124332      0.897215
  H      -7.847484     -6.027551      1.058007
  H      -7.854318     -3.655962     -0.206658
  H      -6.484222     -4.111933      0.812282
  H      -8.877078     -2.497026      1.831272
  H      -7.354951     -1.770222      1.324669
  H      -6.109803     -2.726203      3.082911
  H      -7.612253     -2.244755      3.863301
  H      -3.414785     -1.037646      9.057553
  H      -2.953424      0.195126      7.856396
  H      -1.707354     -0.536351      8.911723
  H      -1.810179     -1.461382      6.624632
  H      -2.516787     -3.271716      8.804949
  H      -0.888683     -2.864511      8.268424
  H      -1.888563     -3.750749      5.895415
  H      -1.003446     -4.766075      7.009404
  H      -1.718092     -6.762923      7.540595
  H      -3.420753     -7.232836      7.667183
  H      -2.415175     -6.952234      9.871256
  H      -1.870476     -5.329051      9.503082
  H      -4.437981     -6.102138     10.631006
  H      -3.891004     -4.474411     10.246089
  H      -5.959083     -4.873736      9.006709
  H      -5.357502     -6.394606      8.358558
  H      -4.309902     -3.578867      7.800174
  H      -5.194729     -4.588744      6.679989
  N      -4.508889     -3.103206      4.889684
  N      -4.661731     -2.057218      5.648479
  H      -5.080788     -1.243260      5.189991
  H      -3.857500     -1.902571      6.361483
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554507852194
  N      -3.098790     -3.970376      2.500359
  C      -2.944930     -4.943814      1.410719
  C      -2.742149     -6.332172      1.975506
  N      -3.799860     -6.615254      2.968162
  C      -5.073783     -7.043082      2.344161
  C      -6.202466     -6.617296      3.257132
  N      -6.078644     -5.171710      3.511740
  Mo     -4.237502     -4.608398      4.026919
  N      -3.371770     -5.680624      5.497222
  C      -2.560317     -6.820897      5.046121
  C      -3.340353     -7.575883      3.994160
  H      -2.348624     -7.519429      5.863744
  H      -1.578602     -6.494805      4.651616
  H      -4.226233     -8.024449      4.463567
  H      -2.746570     -8.381959      3.529992
  H      -7.158732     -6.862877      2.785219
  H      -6.178488     -7.194637      4.198833
  H      -5.175862     -6.526698      1.379781
  H      -5.065997     -8.131251      2.161094
  H      -2.068496     -4.717027      0.793324
  H      -3.819015     -4.924484      0.731830
  H      -1.774804     -6.365870      2.496203
  H      -2.737868     -7.101072      1.183431
  C       1.020376     -0.738527      2.832803
  N      -0.342328     -0.215314      2.849197
  C      -1.204415     -0.857741      3.835771
  C      -1.639082     -2.293860      3.512098
  C      -2.527726     -2.581490      2.272005
  C      -1.633361     -2.464214      1.010593
  C      -2.341759     -2.417448     -0.349858
  C      -3.477639     -1.393658     -0.364097
  C      -4.416542     -1.621358      0.819464
  C      -3.648443     -1.531071      2.136162
  C     -10.080191     -6.220899      5.957639
  N      -8.707337     -6.599427      5.631263
  C      -7.716814     -5.591735      6.014541
  C      -7.728121     -4.312676      5.175089
  C      -7.363648     -4.403707      3.669538
  C      -8.537433     -5.033895      2.882931
  C      -8.345561     -5.097052      1.357728
  C      -7.564413     -3.883294      0.827005
  C      -7.799810     -2.687015      1.745224
  C      -7.189471     -2.946708      3.130008
  C      -2.622114     -0.734255      8.347642
  N      -2.466470     -1.789232      7.337490
  C      -1.914486     -3.038226      7.907153
  C      -1.935715     -4.188926      6.893446
  C      -3.127524     -5.209699      6.916513
  C      -2.714578     -6.396566      7.823066
  C      -2.680544     -6.038171      9.313565
  C      -4.029356     -5.474065      9.820429
  C      -5.039765     -5.380391      8.677476
  C      -4.454425     -4.617045      7.487643
  H       1.493726     -0.767827      3.836935
  H       1.642045     -0.119203      2.173028
  H       1.027467     -1.762015      2.430203
  H      -0.317182      0.787872      3.033142
  H      -0.702652     -0.904209      4.833613
  H      -2.095195     -0.225219      3.965897
  H      -0.756690     -2.952685      3.448016
  H      -2.201451     -2.633785      4.389943
  H      -0.852451     -3.241733      1.030216
  H      -1.103489     -1.508493      1.150427
  H      -1.597539     -2.171045     -1.123397
  H      -2.755386     -3.399273     -0.625894
  H      -4.027769     -1.450468     -1.315721
  H      -3.059853     -0.373845     -0.297649
  H      -5.225087     -0.874376      0.814667
  H      -4.901493     -2.607861      0.732903
  H      -4.330814     -1.605326      2.992944
  H      -3.180609     -0.534489      2.184061
  H     -10.206302     -5.872449      7.004308
  H     -10.419162     -5.412149      5.294031
  H     -10.744448     -7.080220      5.795281
  H      -8.483026     -7.468535      6.118033
  H      -7.843183     -5.279781      7.075710
  H      -6.722058     -6.058612      5.946143
  H      -7.012874     -3.619969      5.647559
  H      -8.711711     -3.820636      5.252104
  H      -8.805736     -6.009236      3.308482
  H      -9.397136     -4.379971      3.098226
  H      -9.342789     -5.129726      0.891685
  H      -7.843202     -6.028606      1.055103
  H      -7.855187     -3.656405     -0.209158
  H      -6.485140     -4.109060      0.811419
  H      -8.883756     -2.501283      1.828140
  H      -7.363051     -1.769971      1.323775
  H      -6.117227     -2.724348      3.082806
  H      -7.621360     -2.246022      3.861606
  H      -3.397576     -1.036804      9.065449
  H      -2.943973      0.196734      7.862124
  H      -1.690930     -0.536536      8.907882
  H      -1.810070     -1.459888      6.620953
  H      -2.505879     -3.272063      8.803455
  H      -0.880317     -2.865848      8.258966
  H      -1.894735     -3.747181      5.889670
  H      -1.003369     -4.764597      6.996833
  H      -1.717211     -6.759932      7.538342
  H      -3.419644     -7.229430      7.670021
  H      -2.407804     -6.945820      9.871279
  H      -1.864509     -5.323092      9.499162
  H      -4.429207     -6.095790     10.634436
  H      -3.882992     -4.468270     10.247378
  H      -5.954048     -4.867805      9.013110
  H      -5.354864     -6.389667      8.365098
  H      -4.307664     -3.575096      7.800213
  H      -5.195962     -4.586330      6.684140
  N      -4.511167     -3.101743      4.891725
  N      -4.662852     -2.055940      5.650882
  H      -5.078890     -1.240886      5.191591
  H      -3.856955     -1.901743      6.362229
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554517277751
  N      -3.099498     -3.970183      2.499841
  C      -2.945791     -4.943615      1.410101
  C      -2.740690     -6.331574      1.974964
  N      -3.797081     -6.615254      2.968770
  C      -5.071620     -7.044205      2.346374
  C      -6.199610     -6.619130      3.260793
  N      -6.077333     -5.173004      3.513959
  Mo     -4.236392     -4.608697      4.027610
  N      -3.369455     -5.680654      5.497555
  C      -2.556796     -6.820136      5.046601
  C      -3.335980     -7.575728      3.994307
  H      -2.344491     -7.518478      5.864256
  H      -1.575357     -6.492924      4.652281
  H      -4.221160     -8.025751      4.463593
  H      -2.741258     -8.380791      3.529631
  H      -7.156295     -6.866386      2.790703
  H      -6.173271     -7.195513      4.202983
  H      -5.175495     -6.528020      1.382094
  H      -5.063147     -8.132383      2.163448
  H      -2.070456     -4.715812      0.791645
  H      -3.820784     -4.925529      0.732343
  H      -1.772813     -6.363891      2.494779
  H      -2.736385     -7.100880      1.183290
  C       1.021262     -0.740890      2.826545
  N      -0.340893     -0.216342      2.844350
  C      -1.202391     -0.857627      3.832168
  C      -1.638384     -2.293593      3.509543
  C      -2.529336     -2.580767      2.271093
  C      -1.637282     -2.461834      1.008099
  C      -2.347787     -2.412724     -0.351195
  C      -3.483465     -1.388715     -0.361908
  C      -4.420439     -1.618434      0.822752
  C      -3.650425     -1.530305      2.138482
  C     -10.083391     -6.215192      5.956679
  N      -8.710884     -6.596374      5.631973
  C      -7.718969     -5.590193      6.015819
  C      -7.727505     -4.311739      5.175438
  C      -7.362272     -4.404788      3.670240
  C      -8.535960     -5.034889      2.883431
  C      -8.342526     -5.100073      1.358520
  C      -7.559689     -3.887661      0.827188
  C      -7.794960     -2.690038      1.743694
  C      -7.186262     -2.948546      3.129402
  C      -2.623971     -0.734367      8.348407
  N      -2.464684     -1.789367      7.338859
  C      -1.916597     -3.039040      7.910784
  C      -1.935436     -4.189680      6.896890
  C      -3.127157     -5.210440      6.917442
  C      -2.715602     -6.397960      7.823830
  C      -2.684130     -6.040556      9.314617
  C      -4.033940     -5.477301      9.819703
  C      -5.042233     -5.382393      8.675004
  C      -4.454819     -4.618044      7.486822
  H       1.495491     -0.770858      3.830234
  H       1.642925     -0.122047      2.166339
  H       1.026968     -1.764297      2.423746
  H      -0.314540      0.786899      3.027779
  H      -0.699500     -0.904083      4.829448
  H      -2.092648     -0.224514      3.963048
  H      -0.756513     -2.952929      3.443908
  H      -2.199434     -2.632897      4.388668
  H      -0.856198     -3.239225      1.025262
  H      -1.107218     -1.506285      1.148535
  H      -1.604701     -2.165143     -1.125443
  H      -2.762035     -3.393913     -0.628324
  H      -4.035181     -1.443873     -1.312703
  H      -3.065433     -0.369083     -0.294435
  H      -5.229155     -0.871659      0.820469
  H      -4.905203     -2.604920      0.735361
  H      -4.331775     -1.606079      2.995919
  H      -3.182708     -0.533708      2.187493
  H     -10.210019     -5.865934      7.003003
  H     -10.420235     -5.406211      5.292285
  H     -10.749036     -7.073392      5.794122
  H      -8.488749     -7.465603      6.119496
  H      -7.845858     -5.277391      7.076671
  H      -6.724924     -6.058748      5.948675
  H      -7.011300     -3.619778      5.647667
  H      -8.710310     -3.817987      5.251389
  H      -8.805529     -6.009469      3.309884
  H      -9.395295     -4.379950      3.097041
  H      -9.339270     -5.132346      0.891423
  H      -7.840762     -6.032446      1.057528
  H      -7.849145     -3.661775     -0.209554
  H      -6.480631     -4.114460      0.813043
  H      -8.878815     -2.503348      1.825365
  H      -7.357118     -1.773857      1.321518
  H      -6.113682     -2.727344      3.083097
  H      -7.618167     -2.246617      3.859782
  H      -3.402542     -1.036512      9.062964
  H      -2.943282      0.196808      7.861598
  H      -1.694981     -0.537272      8.912468
  H      -1.804618     -1.460561      6.625491
  H      -2.511954     -3.272060      8.804656
  H      -0.883638     -2.867935      8.266717
  H      -1.892687     -3.747735      5.893345
  H      -1.003237     -4.765242      7.001975
  H      -1.717624     -6.760841      7.540652
  H      -3.420190     -7.230837      7.668769
  H      -2.411824     -6.948403      9.872207
  H      -1.868698     -5.325268      9.501917
  H      -4.435249     -6.100208     10.632077
  H      -3.888514     -4.472081     10.248285
  H      -5.957030     -4.869951      9.009461
  H      -5.356914     -6.391322      8.361251
  H      -4.308327     -3.576398      7.800546
  H      -5.195144     -4.586404      6.682157
  N      -4.507909     -3.101061      4.891308
  N      -4.657342     -2.054155      5.649922
  H      -5.070436     -1.238145      5.189593
  H      -3.851809     -1.901155      6.362193
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554522490418
  N      -3.101198     -3.969918      2.498609
  C      -2.947195     -4.943930      1.409137
  C      -2.740247     -6.331321      1.974742
  N      -3.795880     -6.614936      2.969381
  C      -5.071093     -7.044806      2.348101
  C      -6.198114     -6.620071      3.264032
  N      -6.077744     -5.172991      3.514474
  Mo     -4.236982     -4.608360      4.027499
  N      -3.370251     -5.680740      5.497747
  C      -2.556386     -6.819867      5.047978
  C      -3.333831     -7.575689      3.994471
  H      -2.344673     -7.518060      5.865964
  H      -1.574673     -6.491946      4.654889
  H      -4.218548     -8.027583      4.462769
  H      -2.737696     -8.379378      3.529327
  H      -7.155565     -6.869817      2.796883
  H      -6.168332     -7.194592      4.207256
  H      -5.176621     -6.528672      1.383970
  H      -5.062015     -8.132995      2.165332
  H      -2.072707     -4.715544      0.789878
  H      -3.822813     -4.927288      0.732233
  H      -1.772118     -6.362122      2.494267
  H      -2.735653     -7.101476      1.183904
  C       1.023124     -0.743376      2.822690
  N      -0.338849     -0.218420      2.842779
  C      -1.199261     -0.860286      3.831127
  C      -1.636103     -2.295716      3.507264
  C      -2.529802     -2.580610      2.270176
  C      -1.639172     -2.459773      1.006158
  C      -2.350692     -2.407421     -0.352485
  C      -3.485554     -1.382550     -0.359981
  C      -4.421278     -1.614293      0.825226
  C      -3.650136     -1.529086      2.140504
  C     -10.080462     -6.216668      5.959191
  N      -8.707476     -6.596065      5.634387
  C      -7.716960     -5.587884      6.016791
  C      -7.727655     -4.310536      5.174687
  C      -7.362949     -4.405369      3.669487
  C      -8.536192     -5.036629      2.882952
  C      -8.341701     -5.103414      1.358239
  C      -7.560013     -3.890625      0.825821
  C      -7.795993     -2.692557      1.741520
  C      -7.186916     -2.949585      3.127269
  C      -2.623633     -0.734063      8.349358
  N      -2.461913     -1.788724      7.339834
  C      -1.918595     -3.039969      7.912929
  C      -1.937177     -4.189878      6.898079
  C      -3.129132     -5.210348      6.917804
  C      -2.718596     -6.398285      7.824241
  C      -2.688508     -6.040821      9.315060
  C      -4.039186     -5.478712      9.819175
  C      -5.046072     -5.382370      8.673312
  C      -4.457092     -4.617586      7.486156
  H       1.497838     -0.776150      3.826088
  H       1.644591     -0.122849      2.163899
  H       1.028445     -1.765692      2.417097
  H      -0.311881      0.784694      3.026871
  H      -0.694933     -0.908124      4.827620
  H      -2.089196     -0.227137      3.963895
  H      -0.754344     -2.954834      3.438284
  H      -2.194618     -2.636308      4.387653
  H      -0.857939     -3.237043      1.021105
  H      -1.108889     -1.504494      1.148116
  H      -1.608027     -2.158808     -1.126823
  H      -2.765918     -3.387635     -0.631353
  H      -4.038472     -1.435538     -1.310204
  H      -3.066734     -0.363346     -0.291030
  H      -5.229977     -0.867507      0.825265
  H      -4.905916     -2.600748      0.736409
  H      -4.331206     -1.606005      2.998015
  H      -3.181673     -0.532917      2.191143
  H     -10.207289     -5.866370      7.005144
  H     -10.418982     -5.409034      5.293998
  H     -10.744818     -7.076130      5.797991
  H      -8.483942     -7.464390      6.122880
  H      -7.844028     -5.274016      7.077302
  H      -6.722200     -6.054955      5.949950
  H      -7.011688     -3.617154      5.645409
  H      -8.710904     -3.817672      5.250480
  H      -8.805656     -6.010819      3.310265
  H      -9.395873     -4.381734      3.095274
  H      -9.338098     -5.137485      0.890533
  H      -7.838677     -6.035577      1.058708
  H      -7.850085     -3.665616     -0.210945
  H      -6.480739     -4.116472      0.811341
  H      -8.879973     -2.506698      1.823402
  H      -7.359122     -1.776309      1.318489
  H      -6.114274     -2.728644      3.080682
  H      -7.618606     -2.246857      3.856990
  H      -3.404695     -1.036116      9.061217
  H      -2.940823      0.197511      7.861938
  H      -1.696245     -0.537967      8.916347
  H      -1.798348     -1.460695      6.629339
  H      -2.517592     -3.271976      8.804591
  H      -0.886477     -2.871408      8.272388
  H      -1.894564     -3.747126      5.894815
  H      -1.005018     -4.765559      7.002632
  H      -1.720340     -6.761047      7.541879
  H      -3.423028     -7.231083      7.668209
  H      -2.415573     -6.948227      9.873066
  H      -1.873912     -5.324726      9.502757
  H      -4.441521     -6.103230     10.629807
  H      -3.894588     -4.474244     10.249780
  H      -5.960982     -4.869669      9.007072
  H      -5.360924     -6.390928      8.358695
  H      -4.310405     -3.576174      7.800637
  H      -5.196766     -4.584910      6.680913
  N      -4.505618     -3.098994      4.889327
  N      -4.650064     -2.050551      5.647256
  H      -5.060276     -1.232949      5.186974
  H      -3.845098     -1.900248      6.361711
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554524857573
  N      -3.104856     -3.967888      2.498268
  C      -2.952348     -4.940543      1.407425
  C      -2.740564     -6.327744      1.971664
  N      -3.793214     -6.613507      2.968695
  C      -5.069398     -7.045409      2.350474
  C      -6.195128     -6.622506      3.269000
  N      -6.077379     -5.174866      3.517998
  Mo     -4.237289     -4.607846      4.029091
  N      -3.367945     -5.680490      5.497658
  C      -2.551044     -6.816774      5.046091
  C      -3.327209     -7.573904      3.992399
  H      -2.336370     -7.515034      5.863207
  H      -1.570756     -6.485434      4.652262
  H      -4.209987     -8.029238      4.460999
  H      -2.728991     -8.375138      3.525726
  H      -7.153420     -6.874722      2.804943
  H      -6.161225     -7.195949      4.212716
  H      -5.178155     -6.529440      1.386638
  H      -5.059002     -8.133573      2.167640
  H      -2.080723     -4.709405      0.785252
  H      -3.830429     -4.925499      0.733646
  H      -1.771155     -6.356469      2.488914
  H      -2.736290     -7.097815      1.180750
  C       1.024987     -0.748661      2.821663
  N      -0.335971     -0.221253      2.843712
  C      -1.196644     -0.862699      3.832119
  C      -1.636407     -2.297027      3.507087
  C      -2.532518     -2.578861      2.271070
  C      -1.643774     -2.457770      1.005781
  C      -2.357244     -2.403413     -0.351732
  C      -3.490596     -1.376860     -0.356547
  C      -4.424800     -1.608780      0.829779
  C      -3.651839     -1.525904      2.144200
  C     -10.086997     -6.211265      5.954648
  N      -8.713882     -6.593389      5.633592
  C      -7.722575     -5.586633      6.017897
  C      -7.729557     -4.310076      5.174711
  C      -7.363034     -4.407728      3.670212
  C      -8.535037     -5.040691      2.883471
  C      -8.337713     -5.111116      1.359344
  C      -7.555982     -3.899016      0.825338
  C      -7.793565     -2.699112      1.738266
  C      -7.186127     -2.953058      3.125260
  C      -2.620972     -0.734080      8.347462
  N      -2.456448     -1.789192      7.338832
  C      -1.917268     -3.041175      7.914286
  C      -1.935075     -4.191179      6.899431
  C      -3.127688     -5.210646      6.918047
  C      -2.719559     -6.398909      7.825165
  C      -2.691272     -6.041679      9.316096
  C      -4.041795     -5.477734      9.818400
  C      -5.046983     -5.379729      8.671227
  C      -4.455631     -4.616138      7.484473
  H       1.500223     -0.784325      3.824706
  H       1.647176     -0.127911      2.163774
  H       1.028265     -1.770162      2.413999
  H      -0.307032      0.781606      3.028790
  H      -0.691594     -0.912495      4.828129
  H      -2.085359     -0.228108      3.966366
  H      -0.755912     -2.957575      3.435750
  H      -2.194138     -2.637820      4.387999
  H      -0.863315     -3.235871      1.018859
  H      -1.112187     -1.503224      1.147823
  H      -1.615331     -2.155306     -1.126940
  H      -2.774440     -3.382808     -0.630751
  H      -4.045058     -1.428026     -1.305964
  H      -3.070175     -0.358357     -0.287107
  H      -5.232934     -0.861403      0.831803
  H      -4.910158     -2.594795      0.740644
  H      -4.332134     -1.603403      3.002204
  H      -3.182421     -0.530216      2.195715
  H     -10.215827     -5.860071      7.000052
  H     -10.422323     -5.403432      5.288094
  H     -10.752526     -7.069599      5.792306
  H      -8.493258     -7.461812      6.123196
  H      -7.851625     -5.271871      7.077897
  H      -6.728424     -6.055322      5.953594
  H      -7.012793     -3.617459      5.645378
  H      -8.712011     -3.815324      5.248540
  H      -8.805112     -6.013943      3.312554
  H      -9.395089     -4.385337      3.092827
  H      -9.333198     -5.147163      0.889877
  H      -7.833418     -6.043684      1.063202
  H      -7.844905     -3.676284     -0.212228
  H      -6.476602     -4.124418      0.812651
  H      -8.877721     -2.513558      1.818462
  H      -7.356609     -1.783533      1.313894
  H      -6.113287     -2.732637      3.079352
  H      -7.618242     -2.248538      3.852977
  H      -3.405021     -1.035296      9.056364
  H      -2.935491      0.197603      7.858550
  H      -1.695542     -0.538747      8.917849
  H      -1.789739     -1.462324      6.630811
  H      -2.519922     -3.271609      8.803840
  H      -0.886102     -2.874457      8.277251
  H      -1.891591     -3.748375      5.896311
  H      -1.003297     -4.767326      7.004720
  H      -1.721125     -6.762432      7.544509
  H      -3.424461     -7.231045      7.667705
  H      -2.420280     -6.949416      9.874495
  H      -1.875928     -5.326730      9.504914
  H      -4.446204     -6.102003     10.628185
  H      -3.896391     -4.473669     10.249665
  H      -5.961477     -4.865517      9.003766
  H      -5.362998     -6.387865      8.356495
  H      -4.308236     -3.574669      7.798506
  H      -5.194391     -4.583019      6.678337
  N      -4.504403     -3.098133      4.890704
  N      -4.643795     -2.048810      5.648486
  H      -5.054249     -1.230787      5.189232
  H      -3.835959     -1.898635      6.360021
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554527180305
  N      -3.105056     -3.967233      2.498215
  C      -2.953090     -4.939760      1.407279
  C      -2.741168     -6.326940      1.971494
  N      -3.793463     -6.612769      2.968827
  C      -5.069675     -7.045055      2.351085
  C      -6.195141     -6.621873      3.269727
  N      -6.077532     -5.174126      3.517622
  Mo     -4.237716     -4.606881      4.029064
  N      -3.368706     -5.679721      5.497767
  C      -2.551162     -6.815421      5.046115
  C      -3.326980     -7.572901      3.992512
  H      -2.336150     -7.513653      5.863190
  H      -1.571059     -6.483557      4.652280
  H      -4.209495     -8.028685      4.461144
  H      -2.728348     -8.373858      3.525875
  H      -7.153619     -6.874576      2.806275
  H      -6.160641     -7.194575      4.213880
  H      -5.178786     -6.529491      1.387051
  H      -5.059203     -8.133297      2.168703
  H      -2.081732     -4.708547      0.784751
  H      -3.831476     -4.924664      0.733847
  H      -1.771649     -6.355569      2.488555
  H      -2.737010     -7.097033      1.180601
  C       1.025829     -0.748476      2.819603
  N      -0.335157     -0.221168      2.842622
  C      -1.195154     -0.862757      3.831485
  C      -1.635236     -2.296942      3.506451
  C      -2.532152     -2.578541      2.270875
  C      -1.643867     -2.458346      1.005260
  C      -2.357929     -2.404775     -0.351945
  C      -3.490890     -1.377786     -0.356970
  C      -4.424661     -1.608646      0.829922
  C      -3.651120     -1.525206      2.143989
  C     -10.084279     -6.213899      5.956852
  N      -8.710766     -6.593971      5.635008
  C      -7.720860     -5.585354      6.017911
  C      -7.729979     -4.309331      5.173863
  C      -7.363278     -4.407203      3.669352
  C      -8.534705     -5.040947      2.882424
  C      -8.337121     -5.111337      1.358309
  C      -7.556439     -3.898615      0.824120
  C      -7.794703     -2.698933      1.737155
  C      -7.186846     -2.952566      3.124002
  C      -2.620117     -0.734581      8.350375
  N      -2.456242     -1.789353      7.341291
  C      -1.917429     -3.041881      7.916034
  C      -1.936013     -4.191240      6.900446
  C      -3.128947     -5.210378      6.918354
  C      -2.721235     -6.399069      7.825018
  C      -2.693163     -6.042341      9.316055
  C      -4.043737     -5.478481      9.818323
  C      -5.048707     -5.380156      8.670981
  C      -4.457146     -4.616220      7.484568
  H       1.501699     -0.784324      3.822337
  H       1.647566     -0.127539      2.161463
  H       1.028940     -1.769894      2.411716
  H      -0.306213      0.781682      3.027736
  H      -0.689284     -0.912824      4.827078
  H      -2.083722     -0.228146      3.966539
  H      -0.754822     -2.957505      3.434380
  H      -2.192413     -2.638053      4.387492
  H      -0.863620     -3.236659      1.018515
  H      -1.112034     -1.503826      1.146501
  H      -1.616275     -2.157555     -1.127681
  H      -2.775667     -3.384247     -0.629980
  H      -4.045771     -1.429338     -1.306122
  H      -3.070030     -0.359410     -0.288349
  H      -5.232626     -0.861078      0.831834
  H      -4.910288     -2.594634      0.741572
  H      -4.331047     -1.602039      3.002318
  H      -3.181323     -0.529672      2.194750
  H     -10.212884     -5.862202      7.002114
  H     -10.421467     -5.407085      5.290003
  H     -10.748495     -7.073459      5.795611
  H      -8.488338     -7.461678      6.125087
  H      -7.849892     -5.270048      7.077751
  H      -6.726025     -6.052569      5.953468
  H      -7.014040     -3.615559      5.644057
  H      -8.713059     -3.815830      5.247603
  H      -8.804238     -6.014349      3.311500
  H      -9.395196     -4.386118      3.091593
  H      -9.332551     -5.148346      0.888797
  H      -7.832003     -6.043496      1.062289
  H      -7.845871     -3.676031     -0.213335
  H      -6.476849     -4.123187      0.811041
  H      -8.878966     -2.514077      1.817532
  H      -7.358413     -1.783052      1.312765
  H      -6.114096     -2.731922      3.077762
  H      -7.618936     -2.247995      3.851696
  H      -3.404170     -1.035835      9.059268
  H      -2.934383      0.197415      7.861884
  H      -1.694493     -0.539837      8.920638
  H      -1.789820     -1.462465      6.633020
  H      -2.520039     -3.272486      8.805586
  H      -0.886143     -2.875785      8.278888
  H      -1.892655     -3.747748      5.897624
  H      -1.004382     -4.767767      7.004997
  H      -1.722795     -6.762611      7.544430
  H      -3.426244     -7.231040      7.667067
  H      -2.422324     -6.950293      9.874183
  H      -1.877784     -5.327487      9.505203
  H      -4.448330     -6.102996     10.627832
  H      -3.898381     -4.474571     10.249961
  H      -5.963295     -4.866075      9.003491
  H      -5.364615     -6.388237      8.355858
  H      -4.310223     -3.574742      7.798715
  H      -5.195662     -4.583251      6.678238
  N      -4.505058     -3.097085      4.890626
  N      -4.642810     -2.047837      5.648278
  H      -5.052027     -1.229044      5.189416
  H      -3.836145     -1.899886      6.361652
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554528325601
  N      -3.106318     -3.966917      2.498136
  C      -2.955086     -4.939408      1.407103
  C      -2.742796     -6.326547      1.971164
  N      -3.794568     -6.612653      2.968877
  C      -5.070728     -7.045705      2.351822
  C      -6.196044     -6.622156      3.270433
  N      -6.078733     -5.174248      3.517097
  Mo     -4.239383     -4.606235      4.028913
  N      -3.370390     -5.679010      5.497812
  C      -2.551527     -6.813461      5.045541
  C      -3.327027     -7.572028      3.992670
  H      -2.334946     -7.511452      5.862430
  H      -1.572205     -6.480296      4.650900
  H      -4.208921     -8.028476      4.461848
  H      -2.727773     -8.372611      3.526166
  H      -7.154665     -6.875567      2.807604
  H      -6.160895     -7.193974      4.215115
  H      -5.180299     -6.530953      1.387378
  H      -5.060067     -8.134098      2.170268
  H      -2.084193     -4.708218      0.783978
  H      -3.833882     -4.924388      0.734192
  H      -1.773075     -6.355005      2.487869
  H      -2.738712     -7.096563      1.180184
  C       1.026635     -0.751167      2.822595
  N      -0.334182     -0.223463      2.846267
  C      -1.194340     -0.865648      3.834619
  C      -1.635203     -2.299135      3.507916
  C      -2.531989     -2.578714      2.271751
  C      -1.642932     -2.458049      1.006704
  C      -2.356161     -2.402194     -0.350885
  C      -3.488187     -1.374164     -0.355292
  C      -4.422841     -1.605866      0.830747
  C      -3.649986     -1.524313      2.145339
  C     -10.084120     -6.216365      5.956832
  N      -8.710066     -6.594776      5.635191
  C      -7.721591     -5.584517      6.017361
  C      -7.732085     -4.309142      5.172317
  C      -7.364800     -4.407669      3.667958
  C      -8.535447     -5.042863      2.881097
  C      -8.337397     -5.113959      1.357094
  C      -7.558877     -3.900145      0.822119
  C      -7.798481     -2.700638      1.735043
  C      -7.189515     -2.953198      3.121571
  C      -2.617432     -0.733629      8.347600
  N      -2.454982     -1.789190      7.339120
  C      -1.915951     -3.041533      7.914051
  C      -1.936014     -4.191109      6.898819
  C      -3.129451     -5.209671      6.918107
  C      -2.721392     -6.398502      7.824381
  C      -2.691352     -6.041642      9.315383
  C      -4.040803     -5.476499      9.819183
  C      -5.047286     -5.378189      8.673174
  C      -4.456951     -4.615059      7.485613
  H       1.502710     -0.787873      3.825214
  H       1.648428     -0.129952      2.164758
  H       1.029382     -1.772305      2.413971
  H      -0.304979      0.779227      3.032235
  H      -0.688323     -0.917110      4.830071
  H      -2.082484     -0.230627      3.970483
  H      -0.755114     -2.960069      3.435132
  H      -2.192730     -2.641346      4.388195
  H      -0.863484     -3.237170      1.019579
  H      -1.110177     -1.504229      1.149171
  H      -1.613816     -2.154751     -1.125891
  H      -2.774738     -3.380907     -0.630345
  H      -4.042536     -1.423931     -1.304855
  H      -3.066406     -0.356272     -0.285029
  H      -5.230442     -0.857890      0.833057
  H      -4.908885     -2.591536      0.740878
  H      -4.330307     -1.601553      3.003307
  H      -3.179420     -0.529206      2.197307
  H     -10.213101     -5.864147      7.001877
  H     -10.422408     -5.410445      5.289447
  H     -10.747154     -7.076953      5.796179
  H      -8.486406     -7.461833      6.125883
  H      -7.851296     -5.268564      7.076936
  H      -6.726125     -6.050458      5.953481
  H      -7.016980     -3.614342      5.642214
  H      -8.715718     -3.816657      5.245473
  H      -8.804193     -6.016283      3.310625
  H      -9.396603     -4.388724      3.089686
  H      -9.332706     -5.153120      0.887502
  H      -7.830540     -6.045446      1.061858
  H      -7.849315     -3.678213     -0.215200
  H      -6.478906     -4.122969      0.808385
  H      -8.882978     -2.517294      1.815892
  H      -7.363672     -1.784214      1.310315
  H      -6.116965     -2.732009      3.074359
  H      -7.621469     -2.248403      3.849140
  H      -3.401105     -1.034059      9.057287
  H      -2.931629      0.198174      7.858681
  H      -1.691246     -0.538939      8.916962
  H      -1.789547     -1.463093      6.629540
  H      -2.517932     -3.271468      8.804208
  H      -0.884300     -2.875599      8.275912
  H      -1.893579     -3.747814      5.895791
  H      -1.004484     -4.767990      7.002401
  H      -1.723447     -6.762570      7.542758
  H      -3.426996     -7.230145      7.667252
  H      -2.420705     -6.949793      9.873289
  H      -1.875102     -5.327478      9.503453
  H      -4.444686     -6.100179     10.629703
  H      -3.894154     -4.472404     10.249987
  H      -5.961204     -4.863569      9.006686
  H      -5.364017     -6.386290      8.358858
  H      -4.309769     -3.573340      7.798862
  H      -5.196355     -4.582691      6.680103
  N      -4.507798     -3.096587      4.890754
  N      -4.643921     -2.047551      5.648375
  H      -5.057315     -1.229620      5.191824
  H      -3.836374     -1.898854      6.360635
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554529083587
  N      -3.107240     -3.966488      2.497696
  C      -2.956950     -4.938614      1.406253
  C      -2.743289     -6.325695      1.969872
  N      -3.793825     -6.612501      2.968656
  C      -5.070341     -7.046589      2.353036
  C      -6.195107     -6.623180      3.272519
  N      -6.078486     -5.174986      3.517915
  Mo     -4.239430     -4.606109      4.028983
  N      -3.369578     -5.678650      5.497577
  C      -2.549386     -6.811910      5.044641
  C      -3.324543     -7.571378      3.992137
  H      -2.331311     -7.509730      5.861265
  H      -1.570796     -6.477338      4.649387
  H      -4.205603     -8.028932      4.461795
  H      -2.724606     -8.371240      3.525271
  H      -7.154044     -6.877639      2.810942
  H      -6.158439     -7.194173      4.217631
  H      -5.181224     -6.532437      1.388416
  H      -5.059251     -8.135069      2.172027
  H      -2.086977     -4.706838      0.782069
  H      -3.836600     -4.923928      0.734434
  H      -1.773022     -6.353607      2.485590
  H      -2.739540     -7.095625      1.178807
  C       1.027740     -0.752667      2.821573
  N      -0.332892     -0.224540      2.846071
  C      -1.192833     -0.866907      3.834515
  C      -1.634487     -2.300003      3.507195
  C      -2.532543     -2.578456      2.271601
  C      -1.644615     -2.457634      1.005804
  C      -2.359120     -2.401092     -0.351066
  C      -3.490567     -1.372414     -0.354039
  C      -4.424246     -1.604153      0.832769
  C      -3.650198     -1.523516      2.146734
  C     -10.085241     -6.214657      5.956543
  N      -8.711130     -6.593574      5.635722
  C      -7.722610     -5.583302      6.017764
  C      -7.732414     -4.308492      5.171856
  C      -7.364493     -4.408225      3.667747
  C      -8.534891     -5.043647      2.880725
  C      -8.335804     -5.115989      1.356944
  C      -7.557277     -3.902386      0.821390
  C      -7.797039     -2.702358      1.733613
  C      -7.188348     -2.954230      3.120363
  C      -2.617274     -0.733694      8.349140
  N      -2.454836     -1.789121      7.340522
  C      -1.916373     -3.041751      7.915375
  C      -1.935893     -4.191005      6.899739
  C      -3.129298     -5.209652      6.918082
  C      -2.721791     -6.398585      7.824504
  C      -2.692620     -6.041704      9.315529
  C      -4.042267     -5.476401      9.818607
  C      -5.048134     -5.378173      8.672075
  C      -4.457173     -4.615154      7.484747
  H       1.504233     -0.789977      3.823968
  H       1.649452     -0.131357      2.163751
  H       1.029991     -1.773620      2.412485
  H      -0.303282      0.778062      3.032441
  H      -0.686246     -0.919186      4.829634
  H      -2.080626     -0.231591      3.971241
  H      -0.754716     -2.961211      3.433134
  H      -2.191379     -2.642771      4.387717
  H      -0.865422     -3.237027      1.017714
  H      -1.111434     -1.504025      1.148081
  H      -1.617399     -2.153870     -1.126741
  H      -2.778558     -3.379503     -0.630349
  H      -4.045809     -1.421460     -1.303115
  H      -3.068133     -0.354798     -0.283717
  H      -5.231576     -0.855885      0.836137
  H      -4.910716     -2.589605      0.742871
  H      -4.329779     -1.600965      3.005252
  H      -3.179199     -0.528624      2.198801
  H     -10.214586     -5.861833      7.001335
  H     -10.423031     -5.409018      5.288567
  H     -10.748411     -7.075171      5.796067
  H      -8.487892     -7.460397      6.127013
  H      -7.852781     -5.266640      7.077076
  H      -6.727207     -6.049476      5.954669
  H      -7.017223     -3.613630      5.641564
  H      -8.715906     -3.815629      5.244257
  H      -8.804278     -6.016635      3.310818
  H      -9.395982     -4.389084      3.088237
  H      -9.330816     -5.155814      0.886780
  H      -7.828540     -6.047613      1.062840
  H      -7.847632     -3.681045     -0.216077
  H      -6.477284     -4.125116      0.807847
  H      -8.881536     -2.518908      1.814137
  H      -7.362095     -1.786169      1.308502
  H      -6.115628     -2.733746      3.073015
  H      -7.619891     -2.248635      3.847402
  H      -3.401287     -1.033999      9.058499
  H      -2.930983      0.198306      7.860283
  H      -1.691216     -0.539415      8.918849
  H      -1.789179     -1.463094      6.631145
  H      -2.519045     -3.271848      8.805030
  H      -0.884969     -2.876069      8.278040
  H      -1.893080     -3.747352      5.896871
  H      -1.004369     -4.767857      7.003482
  H      -1.723612     -6.762531      7.543615
  H      -3.427205     -7.230281      7.666804
  H      -2.422338     -6.949862      9.873600
  H      -1.876427     -5.327574      9.503989
  H      -4.446605     -6.099928     10.629017
  H      -3.895757     -4.472262     10.249351
  H      -5.962226     -4.863513      9.005050
  H      -5.364689     -6.386289      8.357671
  H      -4.310390     -3.573316      7.797808
  H      -5.196115     -4.583105      6.678760
  N      -4.507625     -3.096388      4.890922
  N      -4.642491     -2.047331      5.648579
  H      -5.056652     -1.229297      5.192967
  H      -3.835101     -1.899299      6.361139
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661763-YHwZ/orca E -5878.554529792167
  N      -3.108894     -3.965461      2.497305
  C      -2.960146     -4.937111      1.405317
  C      -2.744277     -6.324059      1.968329
  N      -3.792797     -6.611898      2.968863
  C      -5.069828     -7.047734      2.355601
  C      -6.193719     -6.624441      3.276383
  N      -6.078146     -5.175822      3.519573
  Mo     -4.239674     -4.605345      4.029523
  N      -3.368317     -5.677357      5.497612
  C      -2.545892     -6.808559      5.043511
  C      -3.320705     -7.569791      3.991978
  H      -2.324989     -7.505850      5.859840
  H      -1.568697     -6.471595      4.646878
  H      -4.200413     -8.028912      4.462624
  H      -2.719785     -8.368632      3.524629
  H      -7.153168     -6.880511      2.816734
  H      -6.154685     -7.194034      4.222219
  H      -5.182800     -6.534705      1.390624
  H      -5.058067     -8.136377      2.175627
  H      -2.091666     -4.704474      0.779414
  H      -3.841178     -4.923042      0.735237
  H      -1.773110     -6.351119      2.482385
  H      -2.741159     -7.093892      1.177165
  C       1.029772     -0.756168      2.819315
  N      -0.330299     -0.226704      2.845392
  C      -1.189942     -0.868850      3.834243
  C      -1.633461     -2.301202      3.506306
  C      -2.533471     -2.577757      2.271631
  C      -1.647169     -2.456772      1.004753
  C      -2.363543     -2.398753     -0.351047
  C      -3.493871     -1.368847     -0.351734
  C      -4.426199     -1.600650      0.836126
  C      -3.650389     -1.521740      2.149185
  C     -10.087628     -6.212603      5.954895
  N      -8.713250     -6.592074      5.635912
  C      -7.724964     -5.581685      6.018196
  C      -7.733576     -4.307634      5.171158
  C      -7.364208     -4.409023      3.667551
  C      -8.533663     -5.045505      2.880097
  C      -8.332596     -5.119801      1.356725
  C      -7.554868     -3.906005      0.820283
  C      -7.795706     -2.705308      1.731381
  C      -7.187279     -2.955745      3.118477
  C      -2.616291     -0.732523      8.348692
  N      -2.453618     -1.788745      7.340968
  C      -1.917067     -3.041477      7.917319
  C      -1.935402     -4.191029      6.902040
  C      -3.129061     -5.209426      6.918527
  C      -2.722474     -6.399178      7.824320
  C      -2.694381     -6.043558      9.315663
  C      -4.044046     -5.477890      9.818225
  C      -5.049133     -5.378850      8.671131
  C      -4.457355     -4.615333      7.484536
  H       1.507292     -0.794278      3.821177
  H       1.651419     -0.135280      2.161033
  H       1.030565     -1.776986      2.409898
  H      -0.299529      0.775738      3.032335
  H      -0.682338     -0.922427      4.828766
  H      -2.076940     -0.232721      3.972318
  H      -0.754523     -2.963302      3.430459
  H      -2.189614     -2.644361      4.387155
  H      -0.868620     -3.236839      1.015109
  H      -1.113041     -1.503683      1.146935
  H      -1.622700     -2.151914     -1.127679
  H      -2.784515     -3.376545     -0.630264
  H      -4.050367     -1.416478     -1.300138
  H      -3.070255     -0.351751     -0.281054
  H      -5.232896     -0.851703      0.841162
  H      -4.913610     -2.585596      0.746001
  H      -4.328865     -1.599469      3.008531
  H      -3.178557     -0.527265      2.201540
  H     -10.218058     -5.858957      6.999271
  H     -10.424441     -5.407378      5.285934
  H     -10.750820     -7.073068      5.794301
  H      -8.490683     -7.458534      6.128129
  H      -7.856212     -5.264060      7.077092
  H      -6.729584     -6.048084      5.956537
  H      -7.018532     -3.612626      5.640891
  H      -8.716953     -3.814353      5.242130
  H      -8.803560     -6.017962      3.311088
  H      -9.395083     -4.390788      3.085741
  H      -9.327024     -5.161434      0.885485
  H      -7.823976     -6.051293      1.064571
  H      -7.845180     -3.685840     -0.217439
  H      -6.474676     -4.127831      0.807094
  H      -8.880316     -2.522369      1.811345
  H      -7.361102     -1.789217      1.305719
  H      -6.114400     -2.735918      3.070810
  H      -7.618401     -2.248996      3.844651
  H      -3.401599     -1.031426      9.057195
  H      -2.928198      0.199559      7.858843
  H      -1.690808     -0.538945      8.919577
  H      -1.786830     -1.463758      6.632185
  H      -2.521546     -3.270840      8.805944
  H      -0.886227     -2.876319      8.281850
  H      -1.890908     -3.747577      5.899191
  H      -1.004224     -4.768154      7.007270
  H      -1.724018     -6.762920      7.544196
  H      -3.427739     -7.230720      7.665117
  H      -2.425012     -6.952332      9.873164
  H      -1.877960     -5.329997      9.505300
  H      -4.449106     -6.101486     10.628218
  H      -3.897357     -4.473960     10.249382
  H      -5.963350     -4.864207      9.003788
  H      -5.365688     -6.386725      8.355951
  H      -4.310972     -3.573546      7.797894
  H      -5.195756     -4.583275      6.678022
  N      -4.507362     -3.095446      4.891487
  N      -4.641303     -2.046343      5.649035
  H      -5.057839     -1.228833      5.194785
  H      -3.833790     -1.898038      6.361218
