71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.734062927228
  N      -3.058031     -3.540972      1.980329
  C      -3.053206     -4.156717      0.661078
  C      -2.548582     -5.578624      0.884528
  N      -3.346480     -6.116489      2.011967
  C      -4.353665     -7.060954      1.490834
  C      -5.472921     -7.138085      2.514549
  N      -5.779898     -5.750741      2.818368
  Mo     -4.352782     -4.343813      3.200587
  N      -2.876314     -4.931319      4.364055
  C      -1.811247     -5.801244      3.879376
  C      -2.468992     -6.825930      2.967843
  H      -1.313191     -6.315656      4.708163
  H      -1.061640     -5.207407      3.334636
  H      -3.075296     -7.494736      3.585505
  H      -1.722795     -7.425110      2.434915
  H      -6.340308     -7.649796      2.084440
  H      -5.163665     -7.681966      3.418845
  H      -4.768519     -6.657742      0.561268
  H      -3.906132     -8.040689      1.292477
  H      -2.445258     -3.600882     -0.056752
  H      -4.085548     -4.168270      0.280371
  H      -1.490709     -5.548877      1.156917
  H      -2.658398     -6.197407     -0.009319
  C      -2.066701     -2.624378      2.243187
  C      -0.832695     -2.620448      1.568380
  C       0.152471     -1.707193      1.872296
  C      -0.046292     -0.749240      2.863779
  C      -1.247717     -0.700987      3.530340
  C      -2.272295     -1.611084      3.230247
  C      -3.556973     -1.550723      3.874982
  O      -4.238920     -2.632340      4.003828
  C      -4.173838     -0.353705      4.335772
  F      -5.363574     -0.604678      4.954619
  S      -3.735903      1.211282      4.120912
  C      -7.070255     -5.493593      3.189647
  C      -7.858914     -6.466126      3.834417
  C      -9.140916     -6.192344      4.247264
  C      -9.712876     -4.942588      4.011085
  C      -8.993979     -3.980539      3.343080
  C      -7.684806     -4.230078      2.905005
  C      -6.929821     -3.297353      2.104947
  O      -5.658576     -3.395497      2.093997
  C      -7.484308     -2.283536      1.254873
  F      -8.826704     -2.210740      1.145778
  S      -6.556795     -1.240751      0.391476
  C      -2.599086     -4.251363      5.529889
  C      -1.279421     -3.988031      5.937279
  C      -1.007707     -3.222415      7.048395
  C      -2.044066     -2.697478      7.817546
  C      -3.346538     -2.978180      7.483220
  C      -3.661276     -3.772288      6.367735
  C      -5.015386     -4.181492      6.085149
  O      -5.335986     -4.587677      4.908901
  C      -6.055083     -4.256897      7.064301
  F      -7.248713     -4.582763      6.496908
  S      -6.016474     -4.097251      8.697543
  H      -0.618316     -3.364986      0.819089
  H       1.095505     -1.753117      1.349715
  H       0.739438     -0.057612      3.119598
  H      -1.394800      0.009911      4.327469
  H      -7.427335     -7.423141      4.079707
  H      -9.700868     -6.945603      4.779667
  H     -10.711039     -4.727739      4.357310
  H      -9.434258     -3.011236      3.175226
  H      -0.452071     -4.329548      5.338238
  H       0.016784     -3.004049      7.305478
  H      -1.829146     -2.068722      8.666092
  H      -4.150552     -2.561821      8.066407
  N      -4.497078     -4.739677      1.112677
  H      -3.786079     -5.206747      0.539089
  H      -5.289491     -4.495962      0.508226
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.807164317350
  N      -3.036625     -3.521975      1.967456
  C      -3.018479     -4.135396      0.643489
  C      -2.513604     -5.597201      0.877780
  N      -3.329910     -6.147448      2.009617
  C      -4.344405     -7.108739      1.494607
  C      -5.472727     -7.158135      2.515258
  N      -5.802350     -5.761201      2.811171
  Mo     -4.365315     -4.340174      3.191681
  N      -2.872522     -4.939956      4.356280
  C      -1.804851     -5.812967      3.876872
  C      -2.453998     -6.848756      2.973898
  H      -1.308588     -6.321762      4.712033
  H      -1.051644     -5.221789      3.329842
  H      -3.062941     -7.515996      3.592538
  H      -1.701259     -7.451291      2.449008
  H      -6.337309     -7.680448      2.088746
  H      -5.162124     -7.688369      3.430065
  H      -4.760935     -6.729549      0.559788
  H      -3.892927     -8.093085      1.313586
  H      -2.392198     -3.570411     -0.065757
  H      -4.079856     -4.131671      0.223552
  H      -1.458221     -5.564699      1.167181
  H      -2.607837     -6.221390     -0.020539
  C      -2.039778     -2.605836      2.245101
  C      -0.796782     -2.610403      1.580769
  C       0.193228     -1.698210      1.892718
  C      -0.015463     -0.736999      2.882986
  C      -1.229417     -0.684273      3.538237
  C      -2.258077     -1.591286      3.229966
  C      -3.554268     -1.525405      3.863891
  O      -4.245984     -2.615394      3.992143
  C      -4.176753     -0.325793      4.321163
  F      -5.372924     -0.582588      4.931979
  S      -3.739827      1.244065      4.114693
  C      -7.101409     -5.498823      3.185093
  C      -7.886545     -6.476965      3.830360
  C      -9.172730     -6.208308      4.250417
  C      -9.748992     -4.956439      4.021932
  C      -9.031105     -3.986154      3.354078
  C      -7.720035     -4.227694      2.907346
  C      -6.974627     -3.273501      2.110400
  O      -5.693177     -3.364798      2.084759
  C      -7.546216     -2.252867      1.274609
  F      -8.896491     -2.203458      1.188549
  S      -6.648193     -1.184261      0.401669
  C      -2.594706     -4.254970      5.528941
  C      -1.270214     -3.997456      5.931705
  C      -0.988573     -3.228725      7.044567
  C      -2.022341     -2.696663      7.815498
  C      -3.332435     -2.973132      7.482267
  C      -3.657270     -3.769242      6.368407
  C      -5.023941     -4.171939      6.089854
  O      -5.353335     -4.580846      4.906439
  C      -6.067297     -4.243034      7.072337
  F      -7.264014     -4.562859      6.498558
  S      -6.033938     -4.087416      8.709442
  H      -0.579332     -3.361884      0.831741
  H       1.145306     -1.748801      1.377794
  H       0.772766     -0.044281      3.148151
  H      -1.384058      0.030993      4.334306
  H      -7.449111     -7.437588      4.070584
  H      -9.730715     -6.968960      4.783513
  H     -10.750337     -4.744156      4.374549
  H      -9.475273     -3.013418      3.193115
  H      -0.444369     -4.346765      5.326849
  H       0.042439     -3.014763      7.299016
  H      -1.801949     -2.064457      8.666143
  H      -4.135423     -2.550252      8.068218
  N      -4.518413     -4.737532      1.076754
  H      -3.782767     -5.219062      0.500967
  H      -5.317514     -4.490943      0.465021
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.862766187585
  N      -3.011573     -3.505055      1.951461
  C      -2.981221     -4.115283      0.630560
  C      -2.484505     -5.613860      0.876105
  N      -3.316207     -6.172942      2.007479
  C      -4.337027     -7.144406      1.499284
  C      -5.475315     -7.171605      2.514830
  N      -5.827279     -5.771393      2.802786
  Mo     -4.378933     -4.336644      3.182362
  N      -2.867365     -4.948655      4.348518
  C      -1.798610     -5.822925      3.873813
  C      -2.441472     -6.866678      2.978486
  H      -1.303581     -6.326326      4.714527
  H      -1.042131     -5.235065      3.324422
  H      -3.053406     -7.532405      3.597475
  H      -1.683517     -7.472306      2.460477
  H      -6.336993     -7.702796      2.090438
  H      -5.164156     -7.690161      3.438160
  H      -4.752749     -6.783145      0.558144
  H      -3.882496     -8.131924      1.334275
  H      -2.337298     -3.543569     -0.066365
  H      -4.067839     -4.095592      0.171407
  H      -1.432608     -5.578978      1.181185
  H      -2.565024     -6.243221     -0.024302
  C      -2.010582     -2.592081      2.245192
  C      -0.758313     -2.606172      1.594173
  C       0.235264     -1.695518      1.915434
  C       0.014954     -0.730751      2.902801
  C      -1.211099     -0.673075      3.544021
  C      -2.242953     -1.576430      3.227204
  C      -3.548110     -1.501985      3.850919
  O      -4.251483     -2.596049      3.981441
  C      -4.171647     -0.299039      4.303834
  F      -5.373600     -0.556423      4.909039
  S      -3.729846      1.272920      4.102870
  C      -7.131236     -5.506161      3.177646
  C      -7.910096     -6.492151      3.820587
  C      -9.199517     -6.232069      4.249096
  C      -9.780980     -4.978898      4.032202
  C      -9.065929     -3.998840      3.367100
  C      -7.753723     -4.228946      2.910031
  C      -7.021207     -3.250996      2.119163
  O      -5.733091     -3.330521      2.074208
  C      -7.611259     -2.222403      1.300872
  F      -8.968450     -2.199406      1.238895
  S      -6.748495     -1.125106      0.422583
  C      -2.591079     -4.257601      5.526634
  C      -1.263571     -4.004590      5.926252
  C      -0.974614     -3.232554      7.040654
  C      -2.006977     -2.694582      7.811258
  C      -3.322695     -2.967746      7.476713
  C      -3.654152     -3.765432      6.365006
  C      -5.031267     -4.159483      6.091738
  O      -5.371781     -4.571841      4.903872
  C      -6.074216     -4.222480      7.078800
  F      -7.276323     -4.534900      6.503310
  S      -6.038614     -4.066050      8.718326
  H      -0.537559     -3.364043      0.847497
  H       1.196091     -1.751131      1.410530
  H       0.803998     -0.037396      3.178062
  H      -1.374162      0.046989      4.337414
  H      -7.465187     -7.454964      4.052586
  H      -9.753302     -7.001577      4.780642
  H     -10.784270     -4.770999      4.391956
  H      -9.514950     -3.024001      3.216334
  H      -0.439187     -4.360987      5.317792
  H       0.061191     -3.022642      7.293673
  H      -1.783974     -2.059649      8.663765
  H      -4.126001     -2.539685      8.063591
  N      -4.540349     -4.739318      1.041258
  H      -3.784693     -5.231803      0.468223
  H      -5.342663     -4.492450      0.425024
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.905302377341
  N      -2.986970     -3.490355      1.935249
  C      -2.945030     -4.095020      0.622616
  C      -2.462468     -5.627456      0.877418
  N      -3.304766     -6.194767      2.005322
  C      -4.330881     -7.173510      1.507046
  C      -5.478277     -7.179877      2.516643
  N      -5.850920     -5.779670      2.794597
  Mo     -4.392481     -4.332079      3.171942
  N      -2.862819     -4.954164      4.339199
  C      -1.793568     -5.828640      3.868826
  C      -2.430725     -6.880323      2.981870
  H      -1.298885     -6.325693      4.714707
  H      -1.034472     -5.244613      3.316551
  H      -3.045047     -7.544168      3.601854
  H      -1.668557     -7.488926      2.470337
  H      -6.336685     -7.720218      2.094840
  H      -5.167267     -7.686777      3.448009
  H      -4.745090     -6.829456      0.559144
  H      -3.874618     -8.163997      1.358956
  H      -2.284286     -3.518698     -0.059612
  H      -4.052460     -4.057168      0.127420
  H      -1.414001     -5.590190      1.195284
  H      -2.531485     -6.261237     -0.023649
  C      -1.983457     -2.583032      2.245937
  C      -0.721936     -2.606845      1.610611
  C       0.273452     -1.698341      1.941776
  C       0.041175     -0.729683      2.924333
  C      -1.195567     -0.666442      3.549382
  C      -2.229510     -1.566054      3.223728
  C      -3.541531     -1.482422      3.836375
  O      -4.255854     -2.576129      3.970186
  C      -4.164275     -0.276072      4.284374
  F      -5.371137     -0.531002      4.884676
  S      -3.715423      1.296037      4.087600
  C      -7.156435     -5.513852      3.169352
  C      -7.928773     -6.507753      3.809027
  C      -9.219826     -6.257028      4.245553
  C      -9.805952     -5.003178      4.041361
  C      -9.094577     -4.014317      3.380570
  C      -7.782059     -4.232379      2.913170
  C      -7.062879     -3.232055      2.130847
  O      -5.772658     -3.296420      2.064875
  C      -7.670755     -2.195040      1.330134
  F      -9.032661     -2.197091      1.288527
  S      -6.842802     -1.071955      0.451338
  C      -2.588631     -4.258134      5.520851
  C      -1.259244     -4.009400      5.918184
  C      -0.964350     -3.235911      7.033905
  C      -1.995113     -2.693210      7.803934
  C      -3.314484     -2.962336      7.467384
  C      -3.651238     -3.760453      6.357545
  C      -5.036197     -4.145181      6.089235
  O      -5.387259     -4.559692      4.899763
  C      -6.078365     -4.201469      7.079206
  F      -7.284643     -4.506130      6.501677
  S      -6.041673     -4.046279      8.720196
  H      -0.497414     -3.370533      0.867906
  H       1.242419     -1.759293      1.448517
  H       0.829758     -0.036124      3.209582
  H      -1.367292      0.059056      4.338137
  H      -7.476762     -7.471690      4.031945
  H      -9.768703     -7.035026      4.774439
  H     -10.810022     -4.799759      4.408037
  H      -9.548361     -3.038356      3.241243
  H      -0.436595     -4.371800      5.307213
  H       0.075020     -3.030611      7.285973
  H      -1.770602     -2.057390      8.658604
  H      -4.117684     -2.530282      8.054837
  N      -4.565259     -4.741270      1.007896
  H      -3.795716     -5.241669      0.440588
  H      -5.369399     -4.494953      0.390646
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.938828096732
  N      -2.964013     -3.478956      1.920005
  C      -2.910931     -4.077065      0.618149
  C      -2.447569     -5.638901      0.879746
  N      -3.295360     -6.213037      2.002244
  C      -4.325904     -7.195987      1.516362
  C      -5.481019     -7.183844      2.519923
  N      -5.871951     -5.786074      2.786592
  Mo     -4.405316     -4.327024      3.160246
  N      -2.858876     -4.955767      4.327868
  C      -1.789113     -5.829462      3.861119
  C      -2.421190     -6.889517      2.983292
  H      -1.293600     -6.319195      4.711638
  H      -1.028355     -5.249468      3.305340
  H      -3.036817     -7.551081      3.605423
  H      -1.655802     -7.500950      2.477661
  H      -6.335771     -7.733554      2.101005
  H      -5.170760     -7.679668      3.458615
  H      -4.737810     -6.867847      0.561463
  H      -3.869569     -8.189397      1.385371
  H      -2.234674     -3.498702     -0.048498
  H      -4.033860     -4.019736      0.092363
  H      -1.401892     -5.599122      1.206617
  H      -2.507825     -6.276430     -0.020768
  C      -1.959322     -2.578674      2.248520
  C      -0.688297     -2.612330      1.631107
  C       0.307496     -1.706440      1.972624
  C       0.063377     -0.733092      2.948523
  C      -1.182988     -0.663431      3.555592
  C      -2.217967     -1.559545      3.220646
  C      -3.535572     -1.467026      3.820894
  O      -4.259305     -2.557269      3.957963
  C      -4.156816     -0.256945      4.263431
  F      -5.368069     -0.507296      4.858603
  S      -3.699826      1.313939      4.070038
  C      -7.176922     -5.521849      3.160729
  C      -7.943727     -6.523372      3.796463
  C      -9.235115     -6.281761      4.240179
  C      -9.825049     -5.027301      4.049330
  C      -9.117463     -4.030825      3.394161
  C      -7.805208     -4.237437      2.916931
  C      -7.098579     -3.217021      2.145193
  O      -5.809759     -3.264405      2.058074
  C      -7.723529     -2.170920      1.361480
  F      -9.088150     -2.195356      1.335664
  S      -6.927396     -1.025475      0.486949
  C      -2.586851     -4.255982      5.511526
  C      -1.256302     -4.010614      5.907617
  C      -0.957034     -3.237559      7.024751
  C      -1.986276     -2.691773      7.794616
  C      -3.307650     -2.956603      7.455643
  C      -3.648245     -3.754030      6.346782
  C      -5.038475     -4.129699      6.082698
  O      -5.398530     -4.545029      4.893584
  C      -6.079487     -4.180900      7.074978
  F      -7.289305     -4.477699      6.496327
  S      -6.041399     -4.028138      8.716548
  H      -0.459327     -3.381528      0.893863
  H       1.284095     -1.773284      1.492460
  H       0.850620     -0.039757      3.243396
  H      -1.363606      0.068291      4.337853
  H      -7.485728     -7.487858      4.009966
  H      -9.779124     -7.067547      4.765418
  H     -10.828965     -4.828019      4.422507
  H      -9.575425     -3.054314      3.266990
  H      -0.435258     -4.377321      5.294987
  H       0.084821     -3.036922      7.276334
  H      -1.761172     -2.056994      8.651953
  H      -4.110608     -2.522221      8.043820
  N      -4.592935     -4.745137      0.976825
  H      -3.816413     -5.250144      0.417623
  H      -5.398259     -4.500554      0.361810
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.966568822412
  N      -2.943674     -3.471122      1.906728
  C      -2.880125     -4.063406      0.615085
  C      -2.439402     -5.648876      0.881024
  N      -3.287536     -6.228252      1.997764
  C      -4.321715     -7.213023      1.526055
  C      -5.482917     -7.184673      2.523930
  N      -5.889510     -5.790540      2.778780
  Mo     -4.417007     -4.321726      3.147665
  N      -2.855549     -4.953031      4.315047
  C      -1.784790     -5.825037      3.850963
  C      -2.412213     -6.894383      2.982792
  H      -1.287240     -6.306533      4.705585
  H      -1.023454     -5.248954      3.291159
  H      -3.027771     -7.553286      3.608559
  H      -1.644278     -7.508447      2.482629
  H      -6.333589     -7.744013      2.108099
  H      -5.173955     -7.669958      3.469293
  H      -4.730723     -6.899856      0.564230
  H      -3.867044     -8.209528      1.412029
  H      -2.190054     -3.485751     -0.036746
  H      -4.012398     -3.986198      0.066027
  H      -1.395456     -5.606329      1.212509
  H      -2.493976     -6.289563     -0.018105
  C      -1.938724     -2.578388      2.253468
  C      -0.658287     -2.622223      1.655320
  C       0.337430     -1.719471      2.007236
  C       0.082664     -0.740567      2.975004
  C      -1.172546     -0.663365      3.563104
  C      -2.207877     -1.556018      3.218606
  C      -3.530508     -1.455043      3.805389
  O      -4.261990     -2.539858      3.945304
  C      -4.149950     -0.240698      4.241690
  F      -5.365336     -0.484798      4.831268
  S      -3.684211      1.328027      4.050393
  C      -7.192668     -5.529735      3.152036
  C      -7.955283     -6.538578      3.783379
  C      -9.245929     -6.305332      4.233306
  C      -9.839030     -5.049909      4.055963
  C      -9.135265     -4.046860      3.407387
  C      -7.823457     -4.243128      2.921063
  C      -7.128143     -3.205319      2.161823
  O      -5.842911     -3.235349      2.055027
  C      -7.769256     -2.149209      1.394661
  F      -9.134938     -2.193065      1.380262
  S      -7.000721     -0.984055      0.529068
  C      -2.585658     -4.250629      5.499758
  C      -1.254329     -4.007262      5.895251
  C      -0.952013     -3.236250      7.014046
  C      -1.979916     -2.689312      7.784638
  C      -3.302193     -2.950204      7.443306
  C      -3.645418     -3.746083      6.334441
  C      -5.038867     -4.114148      6.073471
  O      -5.405330     -4.528815      4.885428
  C      -6.079174     -4.163014      7.067053
  F      -7.291453     -4.452570      6.486908
  S      -6.040975     -4.014624      8.708862
  H      -0.424606     -3.396773      0.924595
  H       1.321025     -1.793078      1.540938
  H       0.868329     -0.048067      3.278771
  H      -1.361882      0.075269      4.337434
  H      -7.492585     -7.503353      3.987561
  H      -9.785449     -7.098106      4.754176
  H     -10.842129     -4.854426      4.435214
  H      -9.596732     -3.070144      3.292723
  H      -0.434600     -4.376257      5.281296
  H       0.091483     -3.039794      7.265323
  H      -1.754794     -2.057228      8.645099
  H      -4.104822     -2.515362      8.032713
  N      -4.623122     -4.751889      0.948180
  H      -3.846745     -5.258323      0.398509
  H      -5.429744     -4.510079      0.338191
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7244.990293268635
  N      -2.927001     -3.467062      1.895624
  C      -2.853384     -4.055502      0.610295
  C      -2.436517     -5.657540      0.879203
  N      -3.280810     -6.240564      1.991667
  C      -4.318245     -7.225433      1.534797
  C      -5.483518     -7.182854      2.527758
  N      -5.903185     -5.792142      2.771613
  Mo     -4.427685     -4.316708      3.133569
  N      -2.853165     -4.945685      4.300693
  C      -1.780479     -5.814762      3.838172
  C      -2.403248     -6.894835      2.980281
  H      -1.279829     -6.287043      4.696536
  H      -1.019875     -5.242168      3.273830
  H      -3.017091     -7.550800      3.611352
  H      -1.632869     -7.511068      2.485580
  H      -6.330086     -7.751612      2.115343
  H      -5.176177     -7.658052      3.479081
  H      -4.724156     -6.926267      0.566494
  H      -3.866614     -8.225145      1.436781
  H      -2.150994     -3.481244     -0.028531
  H      -3.987989     -3.958884      0.046553
  H      -1.393016     -5.612020      1.210880
  H      -2.488368     -6.301082     -0.017973
  C      -1.921868     -2.581869      2.260777
  C      -0.632678     -2.636161      1.682560
  C       0.363809     -1.737500      2.045424
  C       0.101375     -0.752754      3.004296
  C      -1.162336     -0.666817      3.572823
  C      -2.197528     -1.555257      3.217855
  C      -3.525911     -1.445218      3.789379
  O      -4.263948     -2.523148      3.932087
  C      -4.142724     -0.224867      4.216899
  F      -5.362097     -0.459189      4.800867
  S      -3.664549      1.339932      4.024822
  C      -7.203041     -5.536170      3.144085
  C      -7.962065     -6.552787      3.771570
  C      -9.250670     -6.327671      4.226792
  C      -9.847690     -5.070742      4.062192
  C      -9.149248     -4.061761      3.420412
  C      -7.837366     -4.247781      2.925260
  C      -7.153309     -3.195706      2.180030
  O      -5.871140     -3.209168      2.056200
  C      -7.809609     -2.129759      1.430005
  F      -9.175754     -2.189386      1.424671
  S      -7.064003     -0.946227      0.576561
  C      -2.585850     -4.241808      5.486451
  C      -1.254188     -3.998438      5.881973
  C      -0.950542     -3.231018      7.003257
  C      -1.977633     -2.685711      7.775943
  C      -3.299894     -2.943952      7.432291
  C      -3.643996     -3.737299      6.322002
  C      -5.038840     -4.100289      6.062607
  O      -5.408077     -4.512243      4.875495
  C      -6.079522     -4.150438      7.056465
  F      -7.292835     -4.433470      6.473914
  S      -6.042673     -4.008397      8.698238
  H      -0.394600     -3.415384      0.958507
  H       1.353640     -1.819159      1.593025
  H       0.886028     -0.062277      3.316331
  H      -1.359867      0.078877      4.338630
  H      -7.495180     -7.517434      3.967181
  H      -9.785535     -7.126815      4.743413
  H     -10.849657     -4.879522      4.447404
  H      -9.614507     -3.085487      3.318094
  H      -0.435100     -4.367014      5.266632
  H       0.093886     -3.037532      7.254462
  H      -1.753179     -2.057929      8.640282
  H      -4.102604     -2.511196      8.023662
  N      -4.655873     -4.762337      0.922314
  H      -3.885329     -5.267312      0.381942
  H      -5.464426     -4.523889      0.320060
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.011061370145
  N      -2.913266     -3.465470      1.886824
  C      -2.830310     -4.050513      0.605820
  C      -2.437709     -5.662383      0.874890
  N      -3.274993     -6.248856      1.984845
  C      -4.315011     -7.233848      1.543256
  C      -5.482714     -7.179523      2.531909
  N      -5.913689     -5.792069      2.764476
  Mo     -4.436932     -4.311823      3.118799
  N      -2.851469     -4.934910      4.287107
  C      -1.776254     -5.800055      3.825309
  C      -2.394529     -6.890437      2.977285
  H      -1.271647     -6.263217      4.686585
  H      -1.017101     -5.230371      3.256226
  H      -3.005740     -7.543427      3.614329
  H      -1.621999     -7.508237      2.487441
  H      -6.324652     -7.758255      2.123173
  H      -5.177065     -7.644749      3.488936
  H      -4.717618     -6.948904      0.568757
  H      -3.866827     -8.236653      1.461083
  H      -2.116366     -3.481591     -0.021781
  H      -3.960018     -3.933573      0.035514
  H      -1.393491     -5.614235      1.203421
  H      -2.489133     -6.307586     -0.020646
  C      -1.908376     -2.588587      2.269179
  C      -0.611256     -2.654816      1.710071
  C       0.386599     -1.761473      2.082713
  C       0.119030     -0.769837      3.032657
  C      -1.151997     -0.673026      3.582813
  C      -2.187702     -1.556390      3.218157
  C      -3.521505     -1.437296      3.774227
  O      -4.264806     -2.507865      3.918805
  C      -4.135834     -0.210413      4.192968
  F      -5.358787     -0.435434      4.770406
  S      -3.645579      1.349988      3.999671
  C      -7.211422     -5.541929      3.136510
  C      -7.967404     -6.566333      3.759478
  C      -9.254193     -6.349453      4.219594
  C      -9.854792     -5.091578      4.067975
  C      -9.161191     -4.076618      3.433245
  C      -7.849532     -4.252709      2.929931
  C      -7.174668     -3.187986      2.198236
  O      -5.894536     -3.186266      2.059936
  C      -7.843169     -2.113381      1.464013
  F      -9.209653     -2.185373      1.461978
  S      -7.113275     -0.914024      0.624335
  C      -2.586473     -4.230680      5.473394
  C      -1.254715     -3.985900      5.869068
  C      -0.950667     -3.222575      6.993000
  C      -1.977271     -2.680366      7.768376
  C      -3.299149     -2.937094      7.422689
  C      -3.642960     -3.727685      6.310400
  C      -5.037822     -4.087801      6.050899
  O      -5.407266     -4.496080      4.864165
  C      -6.079469     -4.142064      7.044630
  F      -7.292676     -4.420281      6.459538
  S      -6.043716     -4.008402      8.686261
  H      -0.370011     -3.439213      0.992852
  H       1.381732     -1.852701      1.643610
  H       0.903736     -0.082606      3.351752
  H      -1.356010      0.080108      4.339691
  H      -7.496738     -7.530726      3.946486
  H      -9.784703     -7.154682      4.731450
  H     -10.855517     -4.904987      4.458860
  H      -9.629787     -3.100947      3.343087
  H      -0.435843     -4.352363      5.252223
  H       0.094252     -3.030971      7.244090
  H      -1.753734     -2.057380      8.636520
  H      -4.102251     -2.507836      8.016268
  N      -4.690446     -4.771799      0.900395
  H      -3.930263     -5.273640      0.367927
  H      -5.502657     -4.535792      0.307659
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.029721250658
  N      -2.902234     -3.466318      1.879996
  C      -2.810856     -4.049140      0.601225
  C      -2.441403     -5.664159      0.868300
  N      -3.269747     -6.253673      1.977839
  C      -4.311777     -7.239041      1.551048
  C      -5.480913     -7.175528      2.535847
  N      -5.921924     -5.791065      2.757639
  Mo     -4.444885     -4.307354      3.103641
  N      -2.850212     -4.921401      4.274804
  C      -1.771992     -5.781772      3.812684
  C      -2.385779     -6.881945      2.974162
  H      -1.262563     -6.236143      4.675964
  H      -1.015131     -5.214183      3.238641
  H      -2.993527     -7.532115      3.617599
  H      -1.611211     -7.500632      2.488449
  H      -6.317750     -7.764493      2.130750
  H      -5.176990     -7.631049      3.498211
  H      -4.710769     -6.968052      0.570665
  H      -3.866978     -8.244645      1.484108
  H      -2.085981     -3.487209     -0.017187
  H      -3.928679     -3.911974      0.032103
  H      -1.395493     -5.614079      1.191140
  H      -2.494222     -6.310112     -0.025996
  C      -1.897442     -2.597980      2.277838
  C      -0.593062     -2.677008      1.736804
  C       0.406787     -1.789894      2.118175
  C       0.136113     -0.790755      3.059322
  C      -1.141144     -0.681499      3.592282
  C      -2.178020     -1.559132      3.218798
  C      -3.516855     -1.430737      3.759292
  O      -4.264498     -2.494013      3.905148
  C      -4.128516     -0.196756      4.168671
  F      -5.354770     -0.412514      4.739382
  S      -3.625857      1.358627      3.973264
  C      -7.218234     -5.547425      3.129258
  C      -7.971914     -6.579659      3.746307
  C      -9.257233     -6.370588      4.210362
  C      -9.860953     -5.111777      4.071652
  C      -9.171400     -4.090735      3.444759
  C      -7.859978     -4.257639      2.934872
  C      -7.192694     -3.181483      2.217297
  O      -5.913621     -3.165937      2.067099
  C      -7.871745     -2.099034      1.499405
  F      -9.238276     -2.181264      1.498918
  S      -7.153887     -0.883818      0.675450
  C      -2.587474     -4.217683      5.461214
  C      -1.255768     -3.969896      5.857020
  C      -0.952389     -3.210697      6.983590
  C      -1.979088     -2.672991      7.762114
  C      -3.300285     -2.929773      7.414934
  C      -3.642691     -3.717740      6.300311
  C      -5.036354     -4.077357      6.039454
  O      -5.403856     -4.481172      4.852134
  C      -6.079327     -4.138142      7.032565
  F      -7.291590     -4.412947      6.444642
  S      -6.044391     -4.014046      8.674145
  H      -0.349737     -3.466773      1.026445
  H       1.406445     -1.891646      1.691732
  H       0.921816     -0.107638      3.384439
  H      -1.350173      0.079280      4.340149
  H      -7.498186     -7.543951      3.924804
  H      -9.784086     -7.181638      4.716734
  H     -10.860588     -4.929950      4.467460
  H      -9.642627     -3.115456      3.366321
  H      -0.436581     -4.332584      5.238537
  H       0.092654     -3.019464      7.234479
  H      -1.756718     -2.054728      8.633801
  H      -4.104181     -2.505271      8.010890
  N      -4.726699     -4.780839      0.883426
  H      -3.978943     -5.279093      0.356248
  H      -5.543975     -4.546657      0.302167
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.046812613252
  N      -2.893577     -3.468976      1.874732
  C      -2.794501     -4.050514      0.596174
  C      -2.446456     -5.662643      0.859532
  N      -3.265013     -6.255054      1.970765
  C      -4.308575     -7.241602      1.558141
  C      -5.478421     -7.171363      2.539869
  N      -5.929016     -5.789685      2.751568
  Mo     -4.451745     -4.303300      3.087840
  N      -2.849340     -4.905855      4.263685
  C      -1.767787     -5.760696      3.800243
  C      -2.377049     -6.869877      2.970762
  H      -1.252751     -6.206870      4.664563
  H      -1.014146     -5.194063      3.221137
  H      -2.980679     -7.517601      3.620656
  H      -1.600518     -7.488718      2.488337
  H      -6.309751     -7.770880      2.138627
  H      -5.175658     -7.617303      3.507147
  H      -4.703880     -6.984500      0.572318
  H      -3.866424     -8.249466      1.505813
  H      -2.058901     -3.497034     -0.014653
  H      -3.893865     -3.893574      0.035131
  H      -1.398179     -5.612101      1.175101
  H      -2.502092     -6.308468     -0.034028
  C      -1.888387     -2.609357      2.286280
  C      -0.577440     -2.702012      1.762308
  C       0.425133     -1.822003      2.151537
  C       0.153045     -0.814974      3.084058
  C      -1.129483     -0.691908      3.600807
  C      -2.168274     -1.563132      3.219302
  C      -3.511839     -1.425004      3.744132
  O      -4.263175     -2.481597      3.890674
  C      -4.120693     -0.183786      4.143447
  F      -5.350347     -0.390523      4.707113
  S      -3.605597      1.366266      3.945199
  C      -7.223778     -5.552963      3.122939
  C      -7.975936     -6.593170      3.732640
  C      -9.259816     -6.391314      4.200006
  C      -9.866274     -5.131295      4.074587
  C      -9.180388     -4.104027      3.456401
  C      -7.869010     -4.262257      2.940743
  C      -7.207896     -3.175941      2.237532
  O      -5.929191     -3.147987      2.077512
  C      -7.895018     -2.085919      1.535614
  F      -9.261229     -2.175617      1.533754
  S      -7.184892     -0.856067      0.728753
  C      -2.589098     -4.203411      5.449713
  C      -1.257597     -3.951088      5.845795
  C      -0.956212     -3.195841      6.974913
  C      -1.983826     -2.663885      7.756816
  C      -3.303945     -2.922369      7.408652
  C      -3.643869     -3.708020      6.291397
  C      -5.035131     -4.069385      6.028344
  O      -5.399115     -4.468157      4.839538
  C      -6.079652     -4.138743      7.020436
  F      -7.290301     -4.411504      6.429546
  S      -6.045086     -4.025186      8.662054
  H      -0.333178     -3.497313      1.058727
  H       1.428663     -1.935062      1.737223
  H       0.940631     -0.136749      3.414405
  H      -1.342181      0.076600      4.339713
  H      -7.499951     -7.557648      3.902518
  H      -9.783612     -7.207996      4.700323
  H     -10.864866     -4.954392      4.475041
  H      -9.653709     -3.129091      3.389898
  H      -0.437477     -4.308460      5.225666
  H       0.088583     -3.003303      7.225667
  H      -1.762963     -2.049954      8.631711
  H      -4.109082     -2.503677      8.006998
  N      -4.764329     -4.788183      0.871674
  H      -4.029049     -5.283409      0.346235
  H      -5.587845     -4.554993      0.303944
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.062594658730
  N      -2.886694     -3.472821      1.870591
  C      -2.780292     -4.053958      0.590301
  C      -2.451773     -5.658147      0.848820
  N      -3.260496     -6.253223      1.963551
  C      -4.305145     -7.242010      1.564502
  C      -5.475110     -7.167381      2.544299
  N      -5.935593     -5.788562      2.746592
  Mo     -4.457403     -4.299595      3.071035
  N      -2.848589     -4.888953      4.253577
  C      -1.763463     -5.737723      3.787999
  C      -2.368205     -6.854905      2.966898
  H      -1.242205     -6.176490      4.652419
  H      -1.013965     -5.170751      3.203949
  H      -2.967337     -7.500645      3.622987
  H      -1.589832     -7.473269      2.486895
  H      -6.300565     -7.777870      2.147357
  H      -5.172369     -7.603805      3.515968
  H      -4.696890     -6.998876      0.573695
  H      -3.864515     -8.251454      1.526287
  H      -2.033902     -3.510312     -0.014114
  H      -3.855393     -3.878096      0.042728
  H      -1.400706     -5.609409      1.156311
  H      -2.511411     -6.303115     -0.044470
  C      -1.880454     -2.621999      2.294139
  C      -0.563635     -2.729006      1.786342
  C       0.442294     -1.856825      2.182761
  C       0.169948     -0.841710      3.106805
  C      -1.117083     -0.703809      3.608078
  C      -2.158435     -1.568056      3.219248
  C      -3.506456     -1.419836      3.728512
  O      -4.261052     -2.470852      3.875095
  C      -4.112382     -0.171877      4.117330
  F      -5.345819     -0.370058      4.673644
  S      -3.585193      1.372976      3.916177
  C      -7.228327     -5.558919      3.118111
  C      -7.980293     -6.606782      3.719208
  C      -9.262718     -6.410934      4.189263
  C      -9.871143     -5.149255      4.077354
  C      -9.188130     -4.116076      3.468646
  C      -7.876550     -4.266694      2.948061
  C      -7.220481     -3.171627      2.259202
  O      -5.941898     -3.132388      2.090646
  C      -7.914155     -2.074143      1.573108
  F      -9.279613     -2.169519      1.568937
  S      -7.209318     -0.830531      0.784255
  C      -2.591362     -4.188418      5.438662
  C      -1.260264     -3.930289      5.835475
  C      -0.962336     -3.178637      6.966944
  C      -1.991823     -2.653331      7.752036
  C      -3.310383     -2.915019      7.403142
  C      -3.646788     -3.698818      6.283018
  C      -5.034470     -4.063928      6.017075
  O      -5.393989     -4.457395      4.826242
  C      -6.080807     -4.143516      7.007863
  F      -7.289239     -4.415374      6.413918
  S      -6.046226     -4.041168      8.649488
  H      -0.319444     -3.530012      1.089425
  H       1.449171     -1.981720      1.780217
  H       0.960075     -0.168949      3.441845
  H      -1.332393      0.072458      4.338110
  H      -7.503247     -7.571945      3.880437
  H      -9.784413     -7.232809      4.683090
  H     -10.868728     -4.977029      4.482116
  H      -9.662713     -3.141172      3.414006
  H      -0.438568     -4.281114      5.213915
  H       0.081814     -2.983179      7.217873
  H      -1.772909     -2.043085      8.629727
  H      -4.117242     -2.502849      8.003613
  N      -4.802304     -4.793030      0.864711
  H      -4.078643     -5.286400      0.337309
  H      -5.633027     -4.559929      0.312389
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.077074136808
  N      -2.880911     -3.477308      1.867030
  C      -2.767343     -4.059143      0.583242
  C      -2.456789     -5.651556      0.836472
  N      -3.256158     -6.248627      1.956161
  C      -4.301532     -7.240650      1.570127
  C      -5.471056     -7.163579      2.549232
  N      -5.941978     -5.787929      2.742767
  Mo     -4.461733     -4.296030      3.052915
  N      -2.847870     -4.871331      4.244532
  C      -1.759051     -5.713897      3.776296
  C      -2.359514     -6.837884      2.962632
  H      -1.231326     -6.146223      4.640037
  H      -1.014376     -5.145555      3.187743
  H      -2.954233     -7.481982      3.624372
  H      -1.579521     -7.455468      2.484367
  H      -6.290364     -7.785410      2.157145
  H      -5.166955     -7.590522      3.524715
  H      -4.689922     -7.011658      0.574740
  H      -3.861300     -8.251012      1.545709
  H      -2.009889     -3.526803     -0.015639
  H      -3.813990     -3.865475      0.052525
  H      -1.402665     -5.607808      1.135511
  H      -2.521679     -6.295111     -0.056930
  C      -1.872891     -2.635201      2.300860
  C      -0.550962     -2.756590      1.808158
  C       0.458667     -1.892609      2.211378
  C       0.186713     -0.869712      3.127416
  C      -1.104170     -0.716718      3.613924
  C      -2.148459     -1.573677      3.218251
  C      -3.500648     -1.415229      3.712384
  O      -4.258359     -2.461920      3.858412
  C      -4.103497     -0.161483      4.090604
  F      -5.341228     -0.351528      4.639321
  S      -3.564819      1.378608      3.886902
  C      -7.232200     -5.565318      3.115014
  C      -7.985188     -6.620445      3.706284
  C      -9.266087     -6.429490      4.178830
  C      -9.875585     -5.165797      4.081002
  C      -9.194622     -4.127002      3.482393
  C      -7.882772     -4.271007      2.957244
  C      -7.230711     -3.168283      2.282376
  O      -5.952301     -3.118747      2.106086
  C      -7.929457     -2.062987      1.611775
  F      -9.293826     -2.162611      1.604014
  S      -7.227673     -0.806731      0.841711
  C      -2.594327     -4.173199      5.428304
  C      -1.263889     -3.908465      5.826624
  C      -0.970806     -3.159884      6.960191
  C      -2.003116     -2.641624      7.747757
  C      -3.319654     -2.907710      7.397996
  C      -3.651540     -3.690198      6.274883
  C      -5.034588     -4.060686      6.005164
  O      -5.389175     -4.448811      4.812071
  C      -6.083141     -4.151773      6.994362
  F      -7.288780     -4.423615      6.397139
  S      -6.048463     -4.061175      8.635893
  H      -0.307542     -3.563106      1.117440
  H       1.468433     -2.029247      1.820153
  H       0.979695     -0.202688      3.466862
  H      -1.321382      0.067055      4.335407
  H      -7.508148     -7.586823      3.858548
  H      -9.786558     -7.256174      4.665776
  H     -10.872086     -4.997974      4.490050
  H      -9.669579     -3.151828      3.439861
  H      -0.440021     -4.251994      5.204067
  H       0.072304     -2.960185      7.211853
  H      -1.786666     -2.034210      8.627750
  H      -4.128742     -2.502332      7.999999
  N      -4.839677     -4.794939      0.861834
  H      -4.126937     -5.287913      0.329145
  H      -5.678394     -4.561016      0.326576
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.090078384019
  N      -2.875154     -3.482085      1.863166
  C      -2.754480     -4.065992      0.574698
  C      -2.461120     -5.644127      0.822858
  N      -3.252020     -6.241771      1.948704
  C      -4.297813     -7.237842      1.575210
  C      -5.466298     -7.159858      2.554770
  N      -5.948160     -5.787841      2.740153
  Mo     -4.464483     -4.292373      3.033086
  N      -2.847108     -4.853464      4.236709
  C      -1.754608     -5.690068      3.765685
  C      -2.351318     -6.819581      2.958315
  H      -1.220587     -6.117013      4.628213
  H      -1.015070     -5.119718      3.173316
  H      -2.942226     -7.462120      3.624981
  H      -1.570043     -7.436505      2.481418
  H      -6.279256     -7.793324      2.168098
  H      -5.159430     -7.577311      3.533495
  H      -4.683010     -7.023258      0.575535
  H      -3.856987     -8.248509      1.564471
  H      -1.985405     -3.546679     -0.019230
  H      -3.771577     -3.855530      0.061639
  H      -1.403806     -5.609607      1.113303
  H      -2.532804     -6.285895     -0.070901
  C      -1.864635     -2.648510      2.305658
  C      -0.538343     -2.783402      1.826874
  C       0.474934     -1.927587      2.236984
  C       0.203514     -0.897810      3.145910
  C      -1.090739     -0.730332      3.618273
  C      -2.137954     -1.579977      3.215805
  C      -3.494082     -1.411356      3.695399
  O      -4.255069     -2.454693      3.840499
  C      -4.093708     -0.152836      4.062948
  F      -5.336237     -0.334827      4.603794
  S      -3.544153      1.382982      3.857018
  C      -7.235573     -5.572051      3.113693
  C      -7.990704     -6.634141      3.693606
  C      -9.270089     -6.447208      4.168565
  C      -9.879720     -5.181238      4.085631
  C      -9.199868     -4.137002      3.497878
  C      -7.887792     -4.275264      2.968556
  C      -7.239082     -3.165583      2.307352
  O      -5.961057     -3.106395      2.123674
  C      -7.942312     -2.051993      1.652682
  F      -9.305398     -2.155457      1.641241
  S      -7.242825     -0.783206      0.902670
  C      -2.597993     -4.158055      5.419094
  C      -1.268549     -3.886442      5.819960
  C      -0.981561     -3.140254      6.955385
  C      -2.017607     -2.628946      7.744210
  C      -3.331729     -2.900321      7.393024
  C      -3.658018     -3.682058      6.266920
  C      -5.035543     -4.059273      5.992185
  O      -5.384932     -4.442108      4.796769
  C      -6.086751     -4.162832      6.979463
  F      -7.289129     -4.435265      6.378630
  S      -6.052173     -4.084511      8.620795
  H      -0.295854     -3.594676      1.141435
  H       1.487230     -2.075189      1.856550
  H       0.999282     -0.236521      3.489829
  H      -1.309576      0.060338      4.331827
  H      -7.514582     -7.602236      3.836316
  H      -9.790173     -7.278449      4.648054
  H     -10.875079     -5.017594      4.498939
  H      -9.674312     -3.161208      3.467790
  H      -0.441983     -4.222405      5.197013
  H       0.060123     -2.935345      7.208556
  H      -1.804239     -2.023346      8.625950
  H      -4.143614     -2.501612      7.995647
  N      -4.875692     -4.793576      0.862098
  H      -4.173900     -5.287726      0.321489
  H      -5.722997     -4.557984      0.345411
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.101468762556
  N      -2.868217     -3.486825      1.857912
  C      -2.740341     -4.074279      0.564588
  C      -2.464561     -5.637126      0.808322
  N      -3.248340     -6.232975      1.941262
  C      -4.294269     -7.233656      1.579922
  C      -5.461043     -7.155945      2.560962
  N      -5.954085     -5.788078      2.738791
  Mo     -4.465544     -4.288245      3.011098
  N      -2.846489     -4.835514      4.230104
  C      -1.750465     -5.666580      3.756409
  C      -2.344120     -6.800410      2.954240
  H      -1.210534     -6.089162      4.617389
  H      -1.016097     -5.093766      3.160861
  H      -2.932147     -7.441210      3.625088
  H      -1.562034     -7.417148      2.478595
  H      -6.267499     -7.801239      2.180213
  H      -5.150079     -7.563925      3.542379
  H      -4.676278     -7.033735      0.576122
  H      -3.852024     -8.244063      1.582836
  H      -1.958754     -3.569999     -0.024538
  H      -3.731072     -3.847319      0.066970
  H      -1.404132     -5.617074      1.090305
  H      -2.544956     -6.276844     -0.085887
  C      -1.854627     -2.661683      2.307952
  C      -0.524563     -2.808892      1.842361
  C       0.492010     -1.961037      2.260043
  C       0.220830     -0.925560      3.162880
  C      -1.076571     -0.744600      3.621325
  C      -2.126377     -1.586983      3.211516
  C      -3.486352     -1.408260      3.677028
  O      -4.251094     -2.448678      3.821114
  C      -4.082565     -0.145678      4.033613
  F      -5.330334     -0.319239      4.566118
  S      -3.522484      1.386212      3.825512
  C      -7.238592     -5.578903      3.114161
  C      -7.996483     -6.648088      3.680863
  C      -9.274352     -6.465043      4.158504
  C      -9.883533     -5.196767      4.091872
  C      -9.204282     -4.146869      3.515928
  C      -7.892143     -4.279555      2.982406
  C      -7.246678     -3.163138      2.334537
  O      -5.969339     -3.094573      2.143456
  C      -7.954115     -2.040654      1.696639
  F      -9.315883     -2.148050      1.680929
  S      -7.256594     -0.759033      0.968474
  C      -2.602477     -4.142981      5.411275
  C      -1.274418     -3.864706      5.815824
  C      -0.994593     -3.120184      6.952940
  C      -2.035192     -2.615356      7.741503
  C      -3.346603     -2.892584      7.388007
  C      -3.666144     -3.674056      6.259001
  C      -5.037450     -4.059133      5.977709
  O      -5.381348     -4.436707      4.779973
  C      -6.091632     -4.175980      6.962722
  F      -7.290480     -4.449358      6.357967
  S      -6.057478     -4.110597      8.603796
  H      -0.282643     -3.623876      1.161129
  H       1.506653     -2.118576      1.890113
  H       1.019049     -0.269922      3.511763
  H      -1.297126      0.052166      4.327683
  H      -7.521728     -7.618200      3.813005
  H      -9.794457     -7.300956      4.629753
  H     -10.877640     -5.037479      4.509697
  H      -9.677668     -3.170344      3.499180
  H      -0.444728     -4.193211      5.193158
  H       0.045311     -2.909474      7.208501
  H      -1.825602     -2.010525      8.624452
  H      -4.161862     -2.500121      7.990144
  N      -4.909757     -4.788225      0.864137
  H      -4.219802     -5.285199      0.313835
  H      -5.765989     -4.550174      0.367299
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.111336684526
  N      -2.859087     -3.491149      1.850448
  C      -2.723672     -4.083548      0.553184
  C      -2.466774     -5.631768      0.793408
  N      -3.245382     -6.222670      1.934040
  C      -4.291111     -7.228223      1.584332
  C      -5.455507     -7.151727      2.567670
  N      -5.959585     -5.788438      2.738655
  Mo     -4.464864     -4.283325      2.986854
  N      -2.846318     -4.817772      4.224676
  C      -1.747121     -5.643945      3.748721
  C      -2.338499     -6.780943      2.950836
  H      -1.201898     -6.063114      4.608030
  H      -1.017614     -5.068585      3.150478
  H      -2.924871     -7.419567      3.625141
  H      -1.556187     -7.398306      2.476586
  H      -6.255348     -7.808832      2.193112
  H      -5.139358     -7.550482      3.551214
  H      -4.669734     -7.042939      0.576488
  H      -3.846816     -8.237871      1.600675
  H      -1.928599     -3.596297     -0.030874
  H      -3.694611     -3.839510      0.066289
  H      -1.403618     -5.631818      1.067510
  H      -2.557982     -6.269271     -0.101190
  C      -1.842171     -2.674304      2.307468
  C      -0.508811     -2.832658      1.854732
  C       0.510551     -1.992477      2.280941
  C       0.239098     -0.952556      3.178709
  C      -1.061401     -0.759284      3.623278
  C      -2.113273     -1.594465      3.205228
  C      -3.477031     -1.405797      3.657101
  O      -4.246223     -2.443265      3.800290
  C      -4.069448     -0.139470      4.002456
  F      -5.322642     -0.303896      4.526339
  S      -3.498824      1.388618      3.792041
  C      -7.241341     -5.585787      3.116267
  C      -8.002221     -6.662418      3.667904
  C      -9.278679     -6.483687      4.148496
  C      -9.887259     -5.213353      4.099609
  C      -9.208393     -4.157385      3.536508
  C      -7.896336     -4.284196      2.998819
  C      -7.254583     -3.160961      2.364102
  O      -5.978289     -3.082893      2.165476
  C      -7.966809     -2.029285      1.744429
  F      -9.327273     -2.141714      1.724466
  S      -7.272314     -0.733657      1.040289
  C      -2.607854     -4.128032      5.404900
  C      -1.281543     -3.843785      5.814163
  C      -1.009648     -3.100156      6.952805
  C      -2.055405     -2.600900      7.739473
  C      -3.363953     -2.884097      7.382662
  C      -3.675720     -3.665756      6.250985
  C      -5.040398     -4.059480      5.961570
  O      -5.378422     -4.431875      4.761563
  C      -6.097605     -4.190114      6.944050
  F      -7.292949     -4.464588      6.335283
  S      -6.064095     -4.138299      8.584866
  H      -0.266838     -3.650294      1.176663
  H       1.527455     -2.158909      1.921375
  H       1.039293     -0.302449      3.533266
  H      -1.283923      0.042708      4.323221
  H      -7.528931     -7.634620      3.788428
  H      -9.798911     -7.324630      4.610568
  H     -10.880077     -5.058897      4.522125
  H      -9.680517     -3.180179      3.534004
  H      -0.448455     -4.165355      5.192445
  H       0.028206     -2.883507      7.211609
  H      -1.850235     -1.995836      8.623118
  H      -4.183046     -2.497106      7.983145
  N      -4.940892     -4.778181      0.866473
  H      -4.264263     -5.279690      0.305539
  H      -5.806052     -4.536937      0.390213
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.119931640187
  N      -2.847397     -3.494465      1.840582
  C      -2.703964     -4.093006      0.541069
  C      -2.467475     -5.629013      0.779013
  N      -3.243502     -6.211529      1.927475
  C      -4.288677     -7.221879      1.588392
  C      -5.450185     -7.147330      2.574508
  N      -5.964651     -5.788817      2.739589
  Mo     -4.462593     -4.277433      2.960838
  N      -2.846904     -4.800988      4.220387
  C      -1.745158     -5.623412      3.743056
  C      -2.335257     -6.762299      2.948699
  H      -1.195688     -6.040163      4.600856
  H      -1.019559     -5.046290      3.142511
  H      -2.921637     -7.398068      3.625625
  H      -1.553446     -7.381474      2.476248
  H      -6.243417     -7.815828      2.205959
  H      -5.128212     -7.537576      3.559583
  H      -4.663599     -7.050572      0.576606
  H      -3.841946     -8.230394      1.617385
  H      -1.894710     -3.624326     -0.037431
  H      -3.662085     -3.831091      0.059165
  H      -1.402394     -5.654272      1.046373
  H      -2.571478     -6.264262     -0.115737
  C      -1.827258     -2.685447      2.304183
  C      -0.491085     -2.853542      1.863682
  C       0.530473     -2.020554      2.299105
  C       0.258249     -0.977575      3.193016
  C      -1.045263     -0.773523      3.624204
  C      -2.098601     -1.601700      3.197124
  C      -3.465931     -1.403653      3.636237
  O      -4.240289     -2.437937      3.778607
  C      -4.054043     -0.133722      3.970771
  F      -5.312360     -0.288472      4.486480
  S      -3.472842      1.390648      3.758024
  C      -7.244037     -5.592744      3.119632
  C      -8.007640     -6.677243      3.654775
  C      -9.282914     -6.503754      4.138476
  C      -9.891217     -5.231932      4.108546
  C      -9.212863     -4.169370      3.559181
  C      -7.900986     -4.289568      3.017326
  C      -7.263530     -3.159158      2.395643
  O      -5.988610     -3.071390      2.189632
  C      -7.981060     -2.018251      1.795265
  F      -9.340236     -2.137173      1.769895
  S      -7.290723     -0.707647      1.117111
  C      -2.614065     -4.113677      5.399897
  C      -1.289718     -3.824741      5.814719
  C      -1.026062     -3.081181      6.954638
  C      -2.077235     -2.585922      7.737773
  C      -3.382961     -2.874507      7.376697
  C      -3.686368     -3.656828      6.242795
  C      -5.044449     -4.059287      5.944068
  O      -5.376350     -4.426818      4.741982
  C      -6.104369     -4.203426      6.924050
  F      -7.296640     -4.478870      6.311666
  S      -6.071296     -4.165383      8.564639
  H      -0.248447     -3.672801      1.187712
  H       1.549513     -2.194668      1.949425
  H       1.059889     -0.332738      3.553837
  H      -1.269923      0.032696      4.318712
  H      -7.535560     -7.651367      3.762833
  H      -9.803072     -7.350261      4.590406
  H     -10.882795     -5.083043      4.535827
  H      -9.683870     -3.191776      3.571771
  H      -0.453151     -4.140528      5.194650
  H       0.009636     -2.859105      7.217440
  H      -1.876862     -1.979688      8.621608
  H      -4.206093     -2.491676      7.974380
  N      -4.967974     -4.763147      0.868058
  H      -4.306377     -5.270894      0.296172
  H      -5.841705     -4.518122      0.412326
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.127462865176
  N      -2.833266     -3.496176      1.828648
  C      -2.681331     -4.101831      0.528908
  C      -2.466535     -5.629408      0.766155
  N      -3.243002     -6.200221      1.922062
  C      -4.287234     -7.215072      1.592020
  C      -5.445529     -7.143172      2.581078
  N      -5.969340     -5.789396      2.741497
  Mo     -4.459042     -4.270498      2.933834
  N      -2.848319     -4.785942      4.216988
  C      -1.744865     -5.606159      3.739565
  C      -2.334965     -6.745630      2.948237
  H      -1.192451     -6.021472      4.596232
  H      -1.021654     -5.028880      3.136852
  H      -2.923254     -7.377742      3.626861
  H      -1.554524     -7.368032      2.478066
  H      -6.232298     -7.822230      2.217841
  H      -5.117552     -7.526200      3.567036
  H      -4.658300     -7.056253      0.576559
  H      -3.837784     -8.222195      1.632066
  H      -1.857606     -3.652615     -0.043472
  H      -3.631208     -3.821923      0.046561
  H      -1.400759     -5.683631      1.028402
  H      -2.585018     -6.262505     -0.128324
  C      -1.810342     -2.694188      2.298487
  C      -0.471781     -2.870603      1.869347
  C       0.551376     -2.044197      2.314228
  C       0.277962     -0.999429      3.205494
  C      -1.028392     -0.786275      3.624237
  C      -2.082667     -1.607790      3.187671
  C      -3.453185     -1.401341      3.615298
  O      -4.233263     -2.432204      3.756755
  C      -4.036579     -0.127934      3.940203
  F      -5.299313     -0.272957      4.448848
  S      -3.445127      1.392904      3.725316
  C      -7.246900     -5.600100      3.123808
  C      -8.012845     -6.692694      3.641555
  C      -9.287405     -6.525429      4.127947
  C      -9.896049     -5.252870      4.117362
  C      -9.218291     -4.183342      3.582454
  C      -7.906488     -4.296222      3.037041
  C      -7.273896     -3.158223      2.428442
  O      -6.000647     -3.060476      2.215581
  C      -7.997503     -2.008485      1.848260
  F      -9.355373     -2.135769      1.816646
  S      -7.313113     -0.681636      1.198189
  C      -2.620732     -4.100350      5.395863
  C      -1.298340     -3.808606      5.816869
  C      -1.042680     -3.064322      6.957706
  C      -2.099097     -2.570791      7.735826
  C      -3.402245     -2.863395      7.369712
  C      -3.697368     -3.646886      6.234236
  C      -5.049384     -4.057336      5.925788
  O      -5.375363     -4.420751      4.722086
  C      -6.111298     -4.213664      6.903830
  F      -7.301356     -4.489671      6.288857
  S      -6.077812     -4.188925      8.544232
  H      -0.228018     -3.690689      1.194621
  H       1.572393     -2.224787      1.973684
  H       1.080543     -0.359483      3.572925
  H      -1.255192      0.023195      4.314340
  H      -7.541661     -7.668459      3.736850
  H      -9.807318     -7.377990      4.568763
  H     -10.886675     -5.110255      4.548922
  H      -9.688509     -3.205693      3.610298
  H      -0.458417     -4.120476      5.199217
  H      -0.009035     -2.838063      7.225116
  H      -1.903507     -1.962621      8.619394
  H      -4.229291     -2.482889      7.963585
  N      -4.990077     -4.743369      0.868310
  H      -4.345167     -5.258949      0.285569
  H      -5.871746     -4.494282      0.432307
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.134060320658
  N      -2.817181     -3.495984      1.815402
  C      -2.656359     -4.109531      0.517305
  C      -2.464328     -5.632796      0.755469
  N      -3.244324     -6.189025      1.917992
  C      -4.287174     -7.207975      1.594867
  C      -5.442027     -7.139637      2.586910
  N      -5.973792     -5.790353      2.744259
  Mo     -4.454797     -4.262433      2.906690
  N      -2.850691     -4.773048      4.214063
  C      -1.746478     -5.592627      3.737906
  C      -2.338002     -6.731544      2.949318
  H      -1.192337     -6.007324      4.593845
  H      -1.024084     -5.016983      3.132914
  H      -2.929919     -7.359287      3.628751
  H      -1.559886     -7.358512      2.481691
  H      -6.222705     -7.827991      2.227857
  H      -5.108217     -7.517325      3.573022
  H      -4.654739     -7.059206      0.576304
  H      -3.834684     -8.213531      1.643357
  H      -1.818165     -3.680157     -0.048345
  H      -3.599298     -3.812528      0.029944
  H      -1.399381     -5.717819      1.014484
  H      -2.598665     -6.263807     -0.138249
  C      -1.792154     -2.700159      2.291350
  C      -0.451431     -2.883797      1.872866
  C       0.572764     -2.063384      2.327119
  C       0.297802     -1.017693      3.216624
  C      -1.011170     -0.796877      3.623888
  C      -2.066012     -1.612112      3.177699
  C      -3.439234     -1.398321      3.595102
  O      -4.225379     -2.425561      3.735307
  C      -4.017696     -0.121564      3.912016
  F      -5.284002     -0.257319      4.414871
  S      -3.416653      1.396002      3.695398
  C      -7.250076     -5.608185      3.128426
  C      -8.017682     -6.709006      3.628560
  C      -9.292011     -6.549044      4.117069
  C      -9.901916     -5.276638      4.125727
  C      -9.225115     -4.199856      3.605593
  C      -7.913260     -4.304619      3.057160
  C      -7.285993     -3.158693      2.461476
  O      -6.014687     -3.050739      2.242691
  C      -8.015942     -2.000723      1.901511
  F      -9.372392     -2.137978      1.861051
  S      -7.338474     -0.657118      1.281293
  C      -2.627509     -4.088189      5.392130
  C      -1.306818     -3.795937      5.819655
  C      -1.058299     -3.050353      6.960993
  C      -2.119322     -2.555868      7.733016
  C      -3.420312     -2.850426      7.361381
  C      -3.707981     -3.635525      6.225074
  C      -5.054866     -4.052470      5.907425
  O      -5.375696     -4.412941      4.702849
  C      -6.117868     -4.218772      6.884496
  F      -7.306793     -4.494602      6.268265
  S      -6.082807     -4.206354      8.524737
  H      -0.206257     -3.704281      1.198961
  H       1.595611     -2.249513      1.995030
  H       1.100888     -0.382229      3.590797
  H      -1.239970      0.015143      4.310375
  H      -7.546915     -7.686016      3.711199
  H      -9.811310     -7.408106      4.546015
  H     -10.891902     -5.141019      4.561007
  H      -9.695069     -3.222646      3.648596
  H      -0.463868     -4.106263      5.205175
  H      -0.026394     -2.821810      7.233382
  H      -1.928045     -1.945342      8.615985
  H      -4.250789     -2.470097      7.950702
  N      -5.006898     -4.719281      0.866929
  H      -4.380151     -5.244080      0.273663
  H      -5.895716     -4.466162      0.449354
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.139829601522
  N      -2.799664     -3.494242      1.801799
  C      -2.629725     -4.116382      0.506773
  C      -2.461434     -5.638471      0.747101
  N      -3.247672     -6.177928      1.915133
  C      -4.288576     -7.200593      1.596431
  C      -5.439753     -7.137147      2.591566
  N      -5.977899     -5.791976      2.747726
  Mo     -4.450394     -4.253295      2.880207
  N      -2.854062     -4.762262      4.211268
  C      -1.749991     -5.582455      3.737508
  C      -2.344217     -6.720019      2.951433
  H      -1.195002     -5.997093      4.593012
  H      -1.027304     -5.009702      3.130120
  H      -2.940913     -7.342944      3.630984
  H      -1.569340     -7.352527      2.486235
  H      -6.214923     -7.833199      2.235259
  H      -5.100507     -7.511828      3.577027
  H      -4.653678     -7.058570      0.575682
  H      -3.832568     -8.204439      1.649794
  H      -1.777215     -3.706995     -0.051502
  H      -3.564663     -3.803945      0.010622
  H      -1.398876     -5.754044      1.004739
  H      -2.612630     -6.267218     -0.145440
  C      -1.773309     -2.703870      2.283972
  C      -0.430401     -2.894089      1.875904
  C       0.594327     -2.079198      2.339317
  C       0.317487     -1.032912      3.227393
  C      -0.993886     -0.805356      3.623734
  C      -2.049077     -1.614665      3.168008
  C      -3.424544     -1.394261      3.576020
  O      -4.216933     -2.417684      3.714499
  C      -3.997954     -0.114205      3.886511
  F      -5.267050     -0.241317      4.384730
  S      -3.387950      1.400255      3.668573
  C      -7.253448     -5.617349      3.133157
  C      -8.022048     -6.726210      3.616271
  C      -9.296670     -6.574290      4.106008
  C      -9.908868     -5.302900      4.132848
  C      -9.233359     -4.218917      3.627243
  C      -7.921245     -4.315175      3.076755
  C      -7.299818     -3.161362      2.493597
  O      -6.030717     -3.042919      2.270054
  C      -8.036891     -1.996164      1.953963
  F      -9.391718     -2.145102      1.903469
  S      -7.368124     -0.634697      1.366119
  C      -2.634074     -4.076930      5.388063
  C      -1.314664     -3.786381      5.822064
  C      -1.071964     -3.039179      6.963462
  C      -2.136602     -2.541171      7.728895
  C      -3.435936     -2.835392      7.351639
  C      -3.717538     -3.622430      6.215212
  C      -5.060382     -4.043980      5.889685
  O      -5.377255     -4.402968      4.685161
  C      -6.123682     -4.217574      6.866894
  F      -7.312481     -4.492294      6.250621
  S      -6.085987     -4.216243      8.506940
  H      -0.183580     -3.714888      1.202862
  H       1.618904     -2.270326      2.015350
  H       1.120707     -0.401555      3.608306
  H      -1.224518      0.008923      4.306936
  H      -7.551289     -7.704050      3.686973
  H      -9.815039     -7.440033      4.522684
  H     -10.898625     -5.174735      4.570928
  H      -9.703629     -3.242523      3.684402
  H      -0.469163     -4.097563      5.211372
  H      -0.041356     -2.810485      7.240863
  H      -1.948805     -1.928251      8.611077
  H      -4.269114     -2.453182      7.936027
  N      -5.018642     -4.691605      0.863900
  H      -4.411254     -5.226744      0.260511
  H      -5.913839     -4.434729      0.463295
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.144877135416
  N      -2.781486     -3.491449      1.788910
  C      -2.602389     -4.122690      0.497878
  C      -2.458734     -5.645196      0.740812
  N      -3.253330     -6.166659      1.913052
  C      -4.291677     -7.192632      1.596036
  C      -5.438856     -7.135772      2.594533
  N      -5.981605     -5.794212      2.751619
  Mo     -4.446421     -4.243105      2.855144
  N      -2.858609     -4.753326      4.208457
  C      -1.755492     -5.575108      3.737747
  C      -2.353529     -6.710715      2.953830
  H      -1.200235     -5.990158      4.592936
  H      -1.031890     -5.005804      3.128035
  H      -2.955581     -7.328656      3.633017
  H      -1.582716     -7.349301      2.490571
  H      -6.209391     -7.837612      2.239378
  H      -5.094712     -7.510108      3.578477
  H      -4.655978     -7.053345      0.574306
  H      -3.831614     -8.194672      1.649932
  H      -1.735752     -3.733330     -0.052299
  H      -3.527207     -3.796717     -0.010262
  H      -1.399859     -5.789565      0.998718
  H      -2.627380     -6.271035     -0.150436
  C      -1.754511     -2.706082      2.277501
  C      -0.409287     -2.902593      1.879890
  C       0.615591     -2.092876      2.352127
  C       0.336686     -1.045945      3.238720
  C      -0.976860     -0.812134      3.624397
  C      -2.032325     -1.615760      3.159384
  C      -3.409638     -1.389030      3.558502
  O      -4.208361     -2.408454      3.694626
  C      -3.977769     -0.105710      3.864197
  F      -5.248794     -0.224809      4.359331
  S      -3.359207      1.405692      3.645458
  C      -7.256852     -5.627527      3.137852
  C      -8.025233     -6.744231      3.605532
  C      -9.300398     -6.601161      4.096121
  C      -9.916126     -5.331719      4.139879
  C      -9.242841     -4.240612      3.647693
  C      -7.930517     -4.327831      3.095271
  C      -7.315320     -3.166382      2.523562
  O      -6.048571     -3.037454      2.296765
  C      -8.059491     -1.995145      2.002719
  F      -9.412218     -2.157251      1.937377
  S      -7.399642     -0.616459      1.447868
  C      -2.640357     -4.066318      5.383335
  C      -1.321718     -3.779362      5.823405
  C      -1.083210     -3.030500      6.964462
  C      -2.150246     -2.526838      7.723436
  C      -3.448454     -2.818534      7.340863
  C      -3.725724     -3.607653      6.204867
  C      -5.065605     -4.031765      5.873247
  O      -5.379900     -4.390730      4.669728
  C      -6.128753     -4.209792      6.851615
  F      -7.318251     -4.482142      6.236188
  S      -6.087670     -4.218177      8.491345
  H      -0.160634     -3.723812      1.207968
  H       1.641810     -2.288773      2.036157
  H       1.139780     -0.418405      3.626251
  H      -1.209131      0.004396      4.304326
  H      -7.553748     -7.722350      3.665255
  H      -9.817081     -7.473672      4.500810
  H     -10.905787     -5.211481      4.580407
  H      -9.714174     -3.265593      3.718094
  H      -0.474244     -4.093475      5.216863
  H      -0.053392     -2.803708      7.246558
  H      -1.964825     -1.911815      8.604773
  H      -4.283475     -2.432706      7.920312
  N      -5.026077     -4.660725      0.859487
  H      -4.439008     -5.206964      0.246289
  H      -5.927002     -4.400414      0.474540
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.149307920803
  N      -2.763125     -3.488324      1.777614
  C      -2.574974     -4.128946      0.491179
  C      -2.456538     -5.652147      0.736383
  N      -3.260978     -6.155349      1.911442
  C      -4.296115     -7.184170      1.593347
  C      -5.438889     -7.135798      2.595586
  N      -5.984442     -5.797269      2.755813
  Mo     -4.442973     -4.232162      2.832104
  N      -2.864114     -4.746048      4.205740
  C      -1.762663     -5.570349      3.738357
  C      -2.365445     -6.703483      2.956143
  H      -1.207633     -5.986252      4.593304
  H      -1.037750     -5.004702      3.126568
  H      -2.973083     -7.316405      3.634652
  H      -1.599354     -7.348371      2.494224
  H      -6.205839     -7.841344      2.239913
  H      -5.090462     -7.512576      3.577125
  H      -4.661624     -7.043257      0.571989
  H      -3.831482     -8.184333      1.643081
  H      -1.694442     -3.759532     -0.050089
  H      -3.487415     -3.791369     -0.031765
  H      -1.402229     -5.822880      0.995929
  H      -2.642741     -6.274047     -0.153791
  C      -1.736150     -2.707590      2.272682
  C      -0.388487     -2.910287      1.885762
  C       0.636240     -2.105337      2.366281
  C       0.355155     -1.057360      3.250922
  C      -0.960373     -0.817519      3.625965
  C      -2.016045     -1.615782      3.152137
  C      -3.394922     -1.382743      3.542580
  O      -4.199926     -2.398090      3.675690
  C      -3.957629     -0.096287      3.844914
  F      -5.229756     -0.208079      4.338626
  S      -3.331123      1.412108      3.625363
  C      -7.259851     -5.638737      3.142439
  C      -8.027095     -6.762607      3.597107
  C      -9.303267     -6.628483      4.087493
  C      -9.923774     -5.361747      4.145084
  C      -9.253242     -4.264111      3.664551
  C      -7.940395     -4.342558      3.111692
  C      -7.331902     -3.174179      2.550279
  O      -6.067533     -3.034662      2.321998
  C      -8.084522     -1.998885      2.047281
  F      -9.434756     -2.175971      1.967883
  S      -7.436331     -0.601685      1.527965
  C      -2.646015     -4.056185      5.377903
  C      -1.327617     -3.774212      5.823248
  C      -1.091533     -3.023665      6.963517
  C      -2.159671     -2.512696      7.716620
  C      -3.457275     -2.800095      7.329454
  C      -3.732079     -3.591418      6.194374
  C      -5.069982     -4.016188      5.858629
  O      -5.383064     -4.376552      4.657011
  C      -6.132883     -4.195706      6.839043
  F      -7.323683     -4.464297      6.225084
  S      -6.087867     -4.212299      8.478257
  H      -0.137820     -3.732265      1.215488
  H       1.664015     -2.305961      2.058345
  H       1.157915     -0.433306      3.644767
  H      -1.194181      0.001474      4.302361
  H      -7.554318     -7.740504      3.647780
  H      -9.817841     -7.507386      4.481057
  H     -10.913824     -5.249410      4.586785
  H      -9.726437     -3.290638      3.745413
  H      -0.478819     -4.092935      5.220933
  H      -0.062002     -2.800449      7.249642
  H      -1.975358     -1.895893      8.597029
  H      -4.293242     -2.409244      7.904212
  N      -5.029749     -4.627373      0.854109
  H      -4.463763     -5.185051      0.231353
  H      -5.935919     -4.363994      0.483793
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.153206278076
  N      -2.745550     -3.484982      1.768700
  C      -2.548653     -4.134641      0.487081
  C      -2.455583     -5.658180      0.733217
  N      -3.270844     -6.143864      1.909614
  C      -4.302372     -7.174749      1.587592
  C      -5.440248     -7.136705      2.594027
  N      -5.986555     -5.800513      2.759807
  Mo     -4.440493     -4.220381      2.811530
  N      -2.870801     -4.740289      4.203172
  C      -1.771762     -5.568134      3.738944
  C      -2.380229     -6.698068      2.957708
  H      -1.217570     -5.985567      4.593687
  H      -1.045097     -5.006251      3.125551
  H      -2.993622     -7.306000      3.635225
  H      -1.619381     -7.349289      2.496513
  H      -6.205050     -7.843568      2.236223
  H      -5.088186     -7.518860      3.572198
  H      -4.671156     -7.027541      0.568060
  H      -3.832978     -8.173067      1.628288
  H      -1.654514     -3.784812     -0.044383
  H      -3.446758     -3.787153     -0.053020
  H      -1.406386     -5.853034      0.995394
  H      -2.659055     -6.274664     -0.156517
  C      -1.718957     -2.708699      2.270292
  C      -0.368832     -2.917728      1.894422
  C       0.655618     -2.117239      2.382662
  C       0.372388     -1.067640      3.264695
  C      -0.944954     -0.821749      3.629015
  C      -2.000788     -1.614923      3.146902
  C      -3.381029     -1.375419      3.528695
  O      -4.192223     -2.386735      3.657933
  C      -3.938180     -0.086065      3.829022
  F      -5.210852     -0.191218      4.322519
  S      -3.304321      1.419395      3.608522
  C      -7.262313     -5.650285      3.147054
  C      -8.026280     -6.781140      3.591965
  C      -9.303226     -6.656775      4.082804
  C      -9.929909     -5.393662      4.152435
  C      -9.263923     -4.289587      3.680911
  C      -7.951042     -4.358565      3.126450
  C      -7.349430     -3.183638      2.573303
  O      -6.087219     -3.034028      2.345500
  C      -8.109341     -2.005907      2.083729
  F      -9.455803     -2.199511      1.979551
  S      -7.470904     -0.593561      1.595947
  C      -2.651205     -4.046735      5.371925
  C      -1.332518     -3.770851      5.821529
  C      -1.097059     -3.018725      6.960646
  C      -2.165010     -2.499274      7.708799
  C      -3.462529     -2.780940      7.318045
  C      -3.736772     -3.574408      6.184203
  C      -5.073611     -3.998025      5.846145
  O      -5.386699     -4.360850      4.647162
  C      -6.136544     -4.176120      6.829196
  F      -7.329069     -4.439045      6.216950
  S      -6.087338     -4.199545      8.467660
  H      -0.116089     -3.740975      1.226468
  H       1.684857     -2.322766      2.082908
  H       1.174714     -0.446829      3.664500
  H      -1.180237     -0.000035      4.301555
  H      -7.550859     -7.758045      3.635003
  H      -9.814238     -7.541942      4.467006
  H     -10.920019     -5.289630      4.595951
  H      -9.739929     -3.318387      3.771317
  H      -0.483104     -4.095429      5.223218
  H      -0.067337     -2.800403      7.249937
  H      -1.980431     -1.881064      8.588211
  H      -4.298541     -2.383981      7.888573
  N      -5.030762     -4.591401      0.848160
  H      -4.486474     -5.160359      0.215906
  H      -5.941841     -4.325197      0.491834
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.156634322836
  N      -2.728536     -3.482400      1.762293
  C      -2.523050     -4.140573      0.485748
  C      -2.454787     -5.663897      0.731371
  N      -3.281505     -6.133205      1.907687
  C      -4.309098     -7.165267      1.579187
  C      -5.441656     -7.139205      2.590093
  N      -5.986979     -5.804695      2.763732
  Mo     -4.438298     -4.208511      2.793431
  N      -2.877839     -4.736033      4.200954
  C      -1.781847     -5.568478      3.739851
  C      -2.396634     -6.694691      2.959066
  H      -1.229278     -5.987869      4.594666
  H      -1.052900     -5.010591      3.125351
  H      -3.016005     -7.297489      3.635388
  H      -1.641229     -7.352235      2.498429
  H      -6.205665     -7.845073      2.228567
  H      -5.086649     -7.529497      3.563969
  H      -4.682930     -7.007400      0.562878
  H      -3.834943     -8.161724      1.606413
  H      -1.615640     -3.809747     -0.034974
  H      -3.405265     -3.785044     -0.073692
  H      -1.411082     -5.880973      0.996986
  H      -2.674743     -6.273604     -0.158623
  C      -1.702699     -2.710092      2.270273
  C      -0.350129     -2.925644      1.906068
  C       0.673825     -2.128970      2.401258
  C       0.388289     -1.076784      3.279471
  C      -0.930801     -0.824774      3.632700
  C      -1.986552     -1.613533      3.143066
  C      -3.368094     -1.367469      3.515827
  O      -4.185194     -2.375004      3.640526
  C      -3.919999     -0.075534      3.814639
  F      -5.192946     -0.174726      4.308527
  S      -3.279657      1.427144      3.592532
  C      -7.263481     -5.662577      3.151673
  C      -8.023793     -6.799122      3.590245
  C      -9.302407     -6.683491      4.079322
  C      -9.936520     -5.424371      4.154828
  C      -9.274793     -4.315159      3.689796
  C      -7.960721     -4.376131      3.137895
  C      -7.366573     -3.195817      2.592027
  O      -6.106326     -3.035678      2.366632
  C      -8.137257     -2.018668      2.116502
  F      -9.480494     -2.230040      2.001769
  S      -7.516097     -0.585987      1.668548
  C      -2.655235     -4.037800      5.365454
  C      -1.335786     -3.768584      5.818057
  C      -1.099309     -3.014570      6.955439
  C      -2.165927     -2.485694      7.699511
  C      -3.463831     -2.760813      7.306421
  C      -3.739244     -3.556683      6.174323
  C      -5.075790     -3.977809      5.835639
  O      -5.389901     -4.344349      4.639963
  C      -6.139068     -4.151448      6.821883
  F      -7.333659     -4.407013      6.211681
  S      -6.085272     -4.180004      8.459385
  H      -0.095146     -3.750970      1.241537
  H       1.704490     -2.339621      2.110080
  H       1.189993     -0.458703      3.684673
  H      -1.167755      0.000142      4.300696
  H      -7.545370     -7.774632      3.629094
  H      -9.810030     -7.573870      4.456003
  H     -10.927891     -5.327822      4.597123
  H      -9.754661     -3.345734      3.783747
  H      -0.486479     -4.100069      5.223406
  H      -0.068999     -2.801883      7.246870
  H      -1.979780     -1.866066      8.577612
  H      -4.299073     -2.356830      7.873155
  N      -5.028928     -4.554413      0.841793
  H      -4.506646     -5.134184      0.200283
  H      -5.944736     -4.285900      0.499022
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.159622733200
  N      -2.713978     -3.479437      1.758987
  C      -2.500227     -4.144456      0.487112
  C      -2.455672     -5.667329      0.729698
  N      -3.294235     -6.122441      1.904355
  C      -4.318337     -7.154083      1.566674
  C      -5.445249     -7.141250      2.582286
  N      -5.987302     -5.807664      2.766463
  Mo     -4.437688     -4.195783      2.778030
  N      -2.886401     -4.733276      4.198892
  C      -1.794274     -5.571299      3.740266
  C      -2.416129     -6.692679      2.958807
  H      -1.244290     -5.993704      4.595243
  H      -1.062306     -5.017499      3.125536
  H      -3.041897     -7.290328      3.633438
  H      -1.666316     -7.356432      2.498454
  H      -6.210412     -7.843366      2.215697
  H      -5.087978     -7.542636      3.550771
  H      -4.698587     -6.981101      0.555035
  H      -3.840139     -8.148848      1.576181
  H      -1.580027     -3.831486     -0.021932
  H      -3.365419     -3.782304     -0.092970
  H      -1.417752     -5.905478      0.999077
  H      -2.691054     -6.268471     -0.161683
  C      -1.688887     -2.711043      2.273483
  C      -0.334088     -2.933361      1.921129
  C       0.689436     -2.140316      2.422797
  C       0.401814     -1.085073      3.296649
  C      -0.918867     -0.826830      3.638847
  C      -1.974473     -1.611428      3.142166
  C      -3.357208     -1.358836      3.505745
  O      -4.179992     -2.362936      3.624641
  C      -3.904158     -0.064841      3.804107
  F      -5.177321     -0.158886      4.298540
  S      -3.257971      1.435349      3.580919
  C      -7.264102     -5.673657      3.156842
  C      -8.016782     -6.816515      3.593342
  C      -9.295317     -6.711451      4.085038
  C      -9.937817     -5.457299      4.168118
  C      -9.284105     -4.342223      3.705710
  C      -7.971233     -4.393077      3.149494
  C      -7.384245     -3.207083      2.607633
  O      -6.125414     -3.037871      2.386281
  C      -8.160104     -2.031043      2.135958
  F      -9.495335     -2.262628      1.973569
  S      -7.545024     -0.590458      1.706720
  C      -2.659323     -4.030359      5.358883
  C      -1.338650     -3.768586      5.813329
  C      -1.099576     -3.013027      6.948853
  C      -2.163788     -2.474363      7.689992
  C      -3.462557     -2.742061      7.295745
  C      -3.740844     -3.539920      6.165447
  C      -5.077854     -3.957069      5.827245
  O      -5.393809     -4.327624      4.635187
  C      -6.142059     -4.123833      6.816697
  F      -7.338913     -4.369435      6.208257
  S      -6.083806     -4.157058      8.453085
  H      -0.077036     -3.761208      1.260542
  H       1.721395     -2.356315      2.140258
  H       1.202932     -0.469590      3.706879
  H      -1.157469      0.001356      4.302192
  H      -7.532960     -7.789502      3.627987
  H      -9.796438     -7.607296      4.457545
  H     -10.928325     -5.369190      4.614010
  H      -9.768417     -3.376150      3.806744
  H      -0.490226     -4.107512      5.221634
  H      -0.068324     -2.806649      7.241505
  H      -1.974765     -1.853689      8.566741
  H      -4.296206     -2.330525      7.859399
  N      -5.026344     -4.514870      0.835189
  H      -4.526008     -5.104372      0.184360
  H      -5.946771     -4.244250      0.505896
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.162259487189
  N      -2.699507     -3.478668      1.757680
  C      -2.477045     -4.149870      0.490856
  C      -2.454574     -5.672055      0.729518
  N      -3.305419     -6.114185      1.901219
  C      -4.326107     -7.144365      1.552703
  C      -5.447381     -7.145503      2.572713
  N      -5.984954     -5.812323      2.769075
  Mo     -4.436393     -4.184165      2.764462
  N      -2.894246     -4.731882      4.197269
  C      -1.806370     -5.576391      3.741622
  C      -2.435299     -6.692926      2.959453
  H      -1.259981     -6.001711      4.597449
  H      -1.070665     -5.027165      3.127145
  H      -3.067945     -7.284826      3.632346
  H      -1.690755     -7.363038      2.500213
  H      -6.214834     -7.841909      2.199904
  H      -5.088614     -7.559984      3.535063
  H      -4.713490     -6.953431      0.546847
  H      -3.844313     -8.137285      1.541885
  H      -1.544444     -3.853832     -0.005557
  H      -3.324263     -3.783320     -0.111620
  H      -1.422773     -5.930113      1.003344
  H      -2.703810     -6.263949     -0.163813
  C      -1.675543     -2.713239      2.278396
  C      -0.318562     -2.942528      1.938794
  C       0.704133     -2.152006      2.446004
  C       0.413936     -1.092317      3.313597
  C      -0.908382     -0.827748      3.644018
  C      -1.963341     -1.609436      3.141310
  C      -3.347362     -1.350474      3.494749
  O      -4.175323     -2.351623      3.607506
  C      -3.890460     -0.054783      3.791642
  F      -5.164293     -0.144369      4.285388
  S      -3.239660      1.443223      3.566248
  C      -7.262513     -5.685811      3.161789
  C      -8.009155     -6.832750      3.598972
  C      -9.289977     -6.735622      4.087361
  C      -9.942335     -5.486353      4.166847
  C      -9.294036     -4.367705      3.705414
  C      -7.978766     -4.411624      3.155843
  C      -7.399669     -3.221692      2.618352
  O      -6.142160     -3.041966      2.402684
  C      -8.188169     -2.049972      2.157993
  F      -9.521782     -2.297490      2.001934
  S      -7.597967     -0.584833      1.780663
  C      -2.661764     -4.023041      5.351822
  C      -1.339580     -3.768519      5.806853
  C      -1.096833     -3.010383      6.939603
  C      -2.157924     -2.461219      7.678133
  C      -3.457870     -2.721587      7.283941
  C      -3.740171     -3.522279      6.156307
  C      -5.078115     -3.934979      5.819824
  O      -5.396494     -4.311160      4.631937
  C      -6.143363     -4.091928      6.812896
  F      -7.342757     -4.326381      6.206725
  S      -6.080173     -4.127651      8.448106
  H      -0.059112     -3.773945      1.283659
  H       1.737431     -2.373546      2.172826
  H       1.214149     -0.478534      3.728064
  H      -1.149127      0.004476      4.301518
  H      -7.520446     -7.803171      3.634935
  H      -9.786565     -7.635114      4.457196
  H     -10.935256     -5.404872      4.608541
  H      -9.784552     -3.403524      3.801727
  H      -0.492655     -4.115718      5.217822
  H      -0.064434     -2.810193      7.232522
  H      -1.965143     -1.838833      8.552846
  H      -4.289366     -2.301778      7.844695
  N      -5.020742     -4.477098      0.827816
  H      -4.541799     -5.075585      0.168454
  H      -5.945780     -4.205369      0.511698
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.164605054064
  N      -2.687839     -3.477549      1.759278
  C      -2.456480     -4.152410      0.496658
  C      -2.454351     -5.674095      0.728650
  N      -3.317738     -6.105870      1.895657
  C      -4.336223     -7.132252      1.533744
  C      -5.451776     -7.148441      2.558055
  N      -5.982943     -5.815244      2.770045
  Mo     -4.436688     -4.172032      2.753076
  N      -2.903394     -4.731921      4.195572
  C      -1.820660     -5.583803      3.742186
  C      -2.457205     -6.694158      2.957906
  H      -1.279095     -6.013381      4.598967
  H      -1.080137     -5.039353      3.129159
  H      -3.097653     -7.279961      3.628350
  H      -1.717908     -7.370796      2.500099
  H      -6.223292     -7.836395      2.177751
  H      -5.092030     -7.579030      3.512876
  H      -4.731129     -6.919656      0.535028
  H      -3.852168     -8.123443      1.499321
  H      -1.512011     -3.871637      0.013924
  H      -3.285019     -3.782704     -0.128586
  H      -1.428984     -5.951845      1.006784
  H      -2.715934     -6.255100     -0.167886
  C      -1.664905     -2.715111      2.286737
  C      -0.305969     -2.951684      1.960235
  C       0.715920     -2.163652      2.472951
  C       0.423268     -1.099230      3.333862
  C      -0.900552     -0.828212      3.652445
  C      -1.954746     -1.607204      3.143867
  C      -3.339945     -1.342206      3.486983
  O      -4.172929     -2.340776      3.591851
  C      -3.879540     -0.045431      3.783878
  F      -5.153867     -0.131424      4.277256
  S      -3.224250      1.450771      3.558548
  C      -7.260330     -5.696157      3.168312
  C      -7.997319     -6.847307      3.611144
  C      -9.278181     -6.758962      4.101850
  C      -9.940428     -5.515025      4.179970
  C      -9.300954     -4.392596      3.715074
  C      -7.986360     -4.428630      3.164017
  C      -7.415161     -3.234709      2.627959
  O      -6.158576     -3.045489      2.418522
  C      -8.212331     -2.068512      2.169550
  F      -9.535211     -2.341556      1.967941
  S      -7.635876     -0.594358      1.807282
  C      -2.664377     -4.017397      5.344592
  C      -1.340314     -3.770328      5.798918
  C      -1.092702     -3.009813      6.928758
  C      -2.149916     -2.450415      7.665755
  C      -3.451441     -2.703320      7.272876
  C      -3.739039     -3.506484      6.148001
  C      -5.078425     -3.914013      5.813915
  O      -5.399817     -4.295966      4.630282
  C      -6.144917     -4.059336      6.810450
  F      -7.347064     -4.280247      6.206377
  S      -6.076839     -4.097960      8.444489
  H      -0.044233     -3.786919      1.310900
  H       1.750461     -2.390960      2.209387
  H       1.222608     -0.487130      3.752450
  H      -1.143478      0.007914      4.304208
  H      -7.501788     -7.814195      3.648316
  H      -9.767303     -7.661866      4.473385
  H     -10.933127     -5.440355      4.623326
  H      -9.797447     -3.431269      3.810669
  H      -0.495650     -4.125767      5.211549
  H      -0.058938     -2.815750      7.220997
  H      -1.952385     -1.826472      8.538286
  H      -4.280103     -2.275179      7.831560
  N      -5.015540     -4.436901      0.819974
  H      -4.557122     -5.042857      0.152121
  H      -5.945211     -4.164427      0.517358
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.166660202046
  N      -2.677287     -3.478203      1.762716
  C      -2.435977     -4.154922      0.504010
  C      -2.452292     -5.676458      0.727988
  N      -3.328970     -6.099669      1.888492
  C      -4.346390     -7.120464      1.511718
  C      -5.456915     -7.151536      2.539464
  N      -5.979919     -5.817859      2.768718
  Mo     -4.437430     -4.160728      2.742660
  N      -2.913090     -4.733168      4.193603
  C      -1.835990     -5.593259      3.742911
  C      -2.479997     -6.697123      2.955888
  H      -1.300656     -6.027483      4.601327
  H      -1.089464     -5.054126      3.132373
  H      -3.129302     -7.275921      3.623456
  H      -1.745516     -7.380803      2.500991
  H      -6.234147     -7.828782      2.151112
  H      -5.097185     -7.599907      3.485991
  H      -4.748319     -6.884690      0.520902
  H      -3.861264     -8.109903      1.452674
  H      -1.480029     -3.887703      0.036230
  H      -3.245094     -3.783816     -0.144923
  H      -1.433709     -5.973312      1.010886
  H      -2.723985     -6.245921     -0.172618
  C      -1.655692     -2.718280      2.297429
  C      -0.294831     -2.962859      1.985545
  C       0.725935     -2.176841      2.503683
  C       0.430380     -1.106502      3.356169
  C      -0.894979     -0.828512      3.661651
  C      -1.948040     -1.605517      3.147472
  C      -3.334540     -1.334675      3.479020
  O      -4.172358     -2.330993      3.574683
  C      -3.871859     -0.037237      3.775359
  F      -5.148028     -0.120497      4.264667
  S      -3.213237      1.457636      3.550155
  C      -7.256342     -5.705963      3.174678
  C      -7.981421     -6.860841      3.626767
  C      -9.262081     -6.781450      4.120317
  C      -9.935718     -5.543556      4.193280
  C      -9.306656     -4.417732      3.721809
  C      -7.992507     -4.445567      3.169611
  C      -7.429183     -3.248064      2.632856
  O      -6.173342     -3.049111      2.430822
  C      -8.234377     -2.088053      2.173922
  F      -9.550455     -2.378380      1.949643
  S      -7.676731     -0.597956      1.850564
  C      -2.667089     -4.012235      5.336568
  C      -1.340989     -3.772411      5.789218
  C      -1.087833     -3.008624      6.915406
  C      -2.140766     -2.438569      7.650912
  C      -3.444094     -2.684197      7.260198
  C      -3.737746     -3.490529      6.138841
  C      -5.078910     -3.892530      5.807702
  O      -5.403487     -4.281694      4.628650
  C      -6.146866     -4.023721      6.807383
  F      -7.351861     -4.229417      6.205281
  S      -6.074393     -4.063872      8.440372
  H      -0.030522     -3.802800      1.343368
  H       1.761784     -2.410490      2.250995
  H       1.228614     -0.495677      3.778707
  H      -1.140453      0.012016      4.306783
  H      -7.477304     -7.823277      3.667209
  H      -9.742344     -7.687076      4.496812
  H     -10.928326     -5.475770      4.637939
  H      -9.810624     -3.460062      3.813792
  H      -0.499157     -4.136549      5.203075
  H      -0.052610     -2.820300      7.206285
  H      -1.937947     -1.812418      8.520650
  H      -4.269469     -2.247196      7.816942
  N      -5.008933     -4.397255      0.810228
  H      -4.569467     -5.009667      0.134850
  H      -5.943224     -4.124922      0.520908
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670653-2Z1s/orca E -7245.168459283371
  N      -2.668693     -3.479862      1.768071
  C      -2.417010     -4.156140      0.512528
  C      -2.449325     -5.677856      0.727035
  N      -3.339001     -6.094615      1.879884
  C      -4.356379     -7.108106      1.487627
  C      -5.462351     -7.154033      2.518228
  N      -5.976091     -5.819821      2.767189
  Mo     -4.438721     -4.150268      2.734367
  N      -2.922499     -4.735372      4.191680
  C      -1.851441     -5.603886      3.743174
  C      -2.502598     -6.700900      2.952682
  H      -1.322903     -6.043266      4.603283
  H      -1.098412     -5.070134      3.135871
  H      -3.161036     -7.272423      3.617098
  H      -1.772543     -7.391718      2.501511
  H      -6.246323     -7.818781      2.121509
  H      -5.103087     -7.621622      3.455489
  H      -4.764563     -6.848600      0.505189
  H      -3.871235     -8.095692      1.403704
  H      -1.450537     -3.900154      0.060205
  H      -3.206703     -3.785127     -0.159531
  H      -1.437449     -5.992836      1.014106
  H      -2.729285     -6.235234     -0.178321
  C      -1.648553     -2.722074      2.310109
  C      -0.285999     -2.974980      2.013252
  C       0.733600     -2.190759      2.536512
  C       0.435243     -1.113908      3.379693
  C      -0.891442     -0.828788      3.671911
  C      -1.943284     -1.604312      3.152660
  C      -3.330824     -1.328219      3.472813
  O      -4.173136     -2.322622      3.557920
  C      -3.866229     -0.030659      3.770513
  F      -5.142851     -0.112147      4.258933
  S      -3.203355      1.463155      3.550480
  C      -7.250932     -5.714548      3.183919
  C      -7.963982     -6.871806      3.648045
  C      -9.245305     -6.800224      4.142378
  C      -9.931544     -5.568793      4.203605
  C      -9.312430     -4.440822      3.723582
  C      -7.997074     -4.461695      3.175501
  C      -7.442199     -3.261913      2.637318
  O      -6.187197     -3.052638      2.442487
  C      -8.258825     -2.110431      2.179945
  F      -9.564666     -2.425833      1.928410
  S      -7.722523     -0.609083      1.874133
  C      -2.668677     -4.007852      5.328253
  C      -1.340211     -3.774962      5.777715
  C      -1.080445     -3.007372      6.899618
  C      -2.128442     -2.426626      7.634296
  C      -3.433906     -2.665208      7.247069
  C      -3.734689     -3.475097      6.129894
  C      -5.077928     -3.871423      5.802837
  O      -5.406450     -4.268934      4.628751
  C      -6.146560     -3.986735      6.806077
  F      -7.354755     -4.176779      6.206821
  S      -6.068880     -4.027526      8.438098
  H      -0.019228     -3.820014      1.378859
  H       1.770624     -2.431052      2.295125
  H       1.232363     -0.504124      3.805800
  H      -1.139421      0.016266      4.310147
  H      -7.450844     -7.829199      3.694763
  H      -9.716984     -7.707296      4.526191
  H     -10.925567     -5.507130      4.645976
  H      -9.825531     -3.486511      3.805355
  H      -0.502035     -4.147781      5.191772
  H      -0.043587     -2.824346      7.188046
  H      -1.919576     -1.797912      8.500747
  H      -4.255354     -2.219238      7.802576
  N      -5.002646     -4.357703      0.800624
  H      -4.580749     -4.975215      0.118233
  H      -5.941835     -4.086636      0.525404
