71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.819103812560
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  H      -5.625333     -6.664771      4.534155
  H      -4.052024     -6.911248      5.014119
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.877922228183
  N      -3.256888     -4.048219      1.622148
  C      -2.842995     -4.916238      0.518422
  C      -2.549032     -6.271607      1.118594
  N      -3.615022     -6.547317      2.100534
  C      -4.843164     -6.953057      1.374928
  C      -6.029723     -6.812336      2.312613
  N      -5.856095     -5.546131      3.037642
  Mo     -4.068124     -4.617784      3.372272
  N      -2.740495     -5.726936      4.419475
  C      -2.178934     -7.017970      3.986852
  C      -3.159298     -7.639536      2.990211
  H      -2.037186     -7.680076      4.851778
  H      -1.197749     -6.871410      3.512588
  H      -4.008215     -8.059496      3.529657
  H      -2.686545     -8.437642      2.401601
  H      -6.967126     -6.798956      1.743453
  H      -6.072631     -7.662378      3.009557
  H      -4.998670     -6.283173      0.524177
  H      -4.738389     -7.982061      1.006309
  H      -1.947693     -4.514702      0.027826
  H      -3.636755     -4.987766     -0.239651
  H      -1.580054     -6.239151      1.625675
  H      -2.521250     -7.054590      0.349299
  C      -3.189758     -2.698982      1.283402
  C      -3.457409     -2.275651     -0.033458
  C      -3.429644     -0.943997     -0.397781
  C      -3.095123      0.009803      0.559425
  F      -3.087467      1.310058      0.214152
  C      -2.790699     -0.345486      1.854559
  C      -2.822342     -1.694258      2.241616
  C      -2.439363     -2.113211      3.576077
  O      -2.832707     -3.268057      3.996569
  C      -1.572920     -1.376288      4.453163
  F      -1.458033     -1.988542      5.665463
  S      -0.687811     -0.016041      4.208797
  C      -7.023845     -5.109296      3.647235
  C      -7.970667     -6.039317      4.133212
  C      -9.121109     -5.645082      4.783091
  C      -9.377313     -4.283261      4.941115
  F     -10.487616     -3.898282      5.595829
  C      -8.513314     -3.328211      4.458552
  C      -7.336052     -3.715787      3.798338
  C      -6.441319     -2.761401      3.201402
  O      -5.232077     -3.133512      2.942096
  C      -6.814890     -1.442738      2.768963
  F      -5.738009     -0.753368      2.298176
  S      -8.276928     -0.702410      2.693079
  C      -2.153436     -5.213272      5.573975
  C      -0.788491     -5.437425      5.847093
  C      -0.165539     -4.914183      6.962457
  C      -0.916449     -4.166739      7.864715
  F      -0.308273     -3.635503      8.941104
  C      -2.261585     -3.940242      7.671447
  C      -2.910503     -4.457391      6.539592
  C      -4.343082     -4.287006      6.345491
  O      -4.828239     -4.430258      5.159997
  C      -5.295918     -4.063235      7.396621
  F      -6.551817     -3.888704      6.897119
  S      -5.124595     -4.053339      9.027393
  H      -3.757653     -2.992841     -0.786122
  H      -3.682887     -0.632901     -1.404611
  H      -2.555236      0.426598      2.573250
  H      -7.779403     -7.102591      4.062327
  H      -9.811997     -6.374559      5.189439
  H      -8.736986     -2.282335      4.615061
  H      -0.174213     -5.981155      5.141142
  H       0.895296     -5.058150      7.131667
  H      -2.803145     -3.336700      8.385795
  N      -4.703975     -6.353967      4.539143
  H      -5.663644     -6.703944      4.627879
  H      -4.097232     -6.953723      5.102903
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.917722716471
  N      -3.256223     -4.062250      1.622329
  C      -2.844125     -4.928354      0.516034
  C      -2.547161     -6.280841      1.110564
  N      -3.610882     -6.562835      2.097384
  C      -4.847398     -6.957832      1.367584
  C      -6.057056     -6.821497      2.277576
  N      -5.918488     -5.556624      3.017633
  Mo     -4.074913     -4.645182      3.389394
  N      -2.692986     -5.739478      4.445175
  C      -2.144068     -7.027769      3.979476
  C      -3.134970     -7.654952      2.984236
  H      -1.982967     -7.698370      4.836305
  H      -1.171234     -6.872833      3.486057
  H      -3.976831     -8.088575      3.523863
  H      -2.657637     -8.443606      2.383082
  H      -6.979182     -6.805937      1.681979
  H      -6.114497     -7.680106      2.965766
  H      -4.990321     -6.277802      0.521256
  H      -4.736114     -7.985329      0.991554
  H      -1.949215     -4.524237      0.024287
  H      -3.640009     -4.997777     -0.242571
  H      -1.577219     -6.250813      1.618087
  H      -2.520259     -7.063621      0.338228
  C      -3.187645     -2.707163      1.292879
  C      -3.455479     -2.282242     -0.025038
  C      -3.426902     -0.946144     -0.387721
  C      -3.092021      0.004937      0.574821
  F      -3.083983      1.307482      0.232981
  C      -2.787932     -0.353401      1.871538
  C      -2.819739     -1.705011      2.257532
  C      -2.436583     -2.118790      3.595360
  O      -2.826824     -3.279302      4.031816
  C      -1.565568     -1.367328      4.470880
  F      -1.451090     -1.971525      5.687313
  S      -0.688171     -0.009782      4.209753
  C      -7.087055     -5.115016      3.606196
  C      -8.052606     -6.052611      4.057033
  C      -9.211431     -5.661812      4.696084
  C      -9.459837     -4.296322      4.881300
  F     -10.580170     -3.921171      5.527693
  C      -8.583112     -3.334998      4.436022
  C      -7.393905     -3.716218      3.783660
  C      -6.484427     -2.764860      3.220040
  O      -5.270262     -3.147676      2.966177
  C      -6.835200     -1.424651      2.798101
  F      -5.736230     -0.749519      2.356817
  S      -8.281953     -0.666844      2.712192
  C      -2.103262     -5.212316      5.589290
  C      -0.735250     -5.438873      5.853240
  C      -0.099342     -4.905851      6.961152
  C      -0.842839     -4.143762      7.860130
  F      -0.223141     -3.600970      8.927007
  C      -2.190522     -3.910520      7.675173
  C      -2.858837     -4.436346      6.555091
  C      -4.299019     -4.239537      6.388142
  O      -4.832364     -4.398508      5.221950
  C      -5.240673     -3.981679      7.456290
  F      -6.497434     -3.797637      6.958132
  S      -5.050076     -3.945899      9.078628
  H      -3.755313     -3.002952     -0.779637
  H      -3.680283     -0.631442     -1.397539
  H      -2.551683      0.419641      2.594355
  H      -7.865856     -7.118822      3.964704
  H      -9.917101     -6.397032      5.076332
  H      -8.803822     -2.287998      4.612598
  H      -0.130720     -5.996553      5.143630
  H       0.965907     -5.053096      7.124813
  H      -2.721513     -3.291984      8.389722
  N      -4.744816     -6.402877      4.593669
  H      -5.709562     -6.739337      4.684111
  H      -4.138044     -6.994474      5.164213
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.943110275075
  N      -3.257628     -4.072356      1.626936
  C      -2.846869     -4.936771      0.519735
  C      -2.545622     -6.286257      1.110183
  N      -3.606718     -6.576342      2.101134
  C      -4.847074     -6.963109      1.366568
  C      -6.077100     -6.828761      2.246349
  N      -5.975412     -5.565503      2.995334
  Mo     -4.081902     -4.672500      3.407804
  N      -2.650525     -5.748941      4.469142
  C      -2.115267     -7.032238      3.976926
  C      -3.111140     -7.663422      2.986303
  H      -1.937208     -7.711427      4.824513
  H      -1.149734     -6.870592      3.467825
  H      -3.948098     -8.109288      3.524563
  H      -2.627152     -8.442234      2.375616
  H      -6.981708     -6.813608      1.622410
  H      -6.149736     -7.692790      2.927300
  H      -4.973945     -6.276121      0.522488
  H      -4.729861     -7.989110      0.985462
  H      -1.953818     -4.528546      0.026359
  H      -3.644083     -5.006208     -0.238973
  H      -1.575675     -6.256592      1.618580
  H      -2.518358     -7.069979      0.337243
  C      -3.190726     -2.714579      1.305188
  C      -3.458981     -2.293206     -0.014909
  C      -3.434202     -0.956250     -0.380445
  C      -3.104354     -0.004170      0.583724
  F      -3.101484      1.299056      0.241436
  C      -2.800853     -0.359777      1.881935
  C      -2.827069     -1.712458      2.271082
  C      -2.444950     -2.118903      3.609640
  O      -2.827842     -3.280185      4.062750
  C      -1.571905     -1.356691      4.485424
  F      -1.462904     -1.957046      5.703438
  S      -0.694743     -0.004444      4.215942
  C      -7.141720     -5.120867      3.559926
  C      -8.128009     -6.062967      3.969695
  C      -9.293789     -5.675369      4.596168
  C      -9.532066     -4.309052      4.813344
  F     -10.662228     -3.943951      5.450582
  C      -8.641021     -3.344371      4.410798
  C      -7.440749     -3.719256      3.767501
  C      -6.516205     -2.770141      3.241261
  O      -5.302755     -3.158332      2.990496
  C      -6.844760     -1.408657      2.837060
  F      -5.726400     -0.746072      2.428855
  S      -8.277543     -0.637346      2.746050
  C      -2.059400     -5.215322      5.600506
  C      -0.691374     -5.452906      5.859167
  C      -0.042638     -4.917340      6.960548
  C      -0.775081     -4.138277      7.855010
  F      -0.143647     -3.589675      8.914316
  C      -2.121097     -3.890707      7.674706
  C      -2.807408     -4.419217      6.564346
  C      -4.246131     -4.190676      6.420955
  O      -4.829896     -4.361080      5.283035
  C      -5.169953     -3.896017      7.510653
  F      -6.427574     -3.694865      7.021562
  S      -4.951268     -3.838112      9.122567
  H      -3.754625     -3.019868     -0.767864
  H      -3.687715     -0.643166     -1.392801
  H      -2.568891      0.416356      2.604815
  H      -7.946643     -7.129396      3.852196
  H     -10.014936     -6.413689      4.945983
  H      -8.856403     -2.298521      4.610179
  H      -0.100288     -6.026114      5.147707
  H       1.023741     -5.074656      7.120490
  H      -2.639123     -3.256573      8.387721
  N      -4.783438     -6.433617      4.646517
  H      -5.751467     -6.754668      4.739527
  H      -4.170305     -7.009574      5.225323
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.959235957472
  N      -3.261494     -4.077655      1.634627
  C      -2.851917     -4.941768      0.527821
  C      -2.544322     -6.288080      1.115699
  N      -3.602262     -6.587630      2.110299
  C      -4.842202     -6.971096      1.371067
  C      -6.088334     -6.835613      2.221967
  N      -6.021498     -5.572010      2.970262
  Mo     -4.088114     -4.697804      3.425674
  N      -2.614654     -5.752832      4.488890
  C      -2.091559     -7.030824      3.979656
  C      -3.089310     -7.665289      2.997147
  H      -1.900111     -7.717352      4.818907
  H      -1.131126     -6.865406      3.459935
  H      -3.923792     -8.119773      3.534058
  H      -2.597884     -8.436562      2.381916
  H      -6.974992     -6.825908      1.570993
  H      -6.175359     -7.700379      2.900942
  H      -4.951858     -6.282413      0.525551
  H      -4.720189     -7.996619      0.988682
  H      -1.962265     -4.528553      0.031570
  H      -3.650125     -5.013892     -0.230290
  H      -1.574660     -6.255916      1.624602
  H      -2.515251     -7.074085      0.344432
  C      -3.198385     -2.719992      1.315109
  C      -3.466294     -2.305444     -0.008798
  C      -3.446105     -0.970189     -0.380829
  C      -3.123172     -0.013748      0.581905
  F      -3.126357      1.288770      0.235395
  C      -2.821512     -0.362671      1.881857
  C      -2.841850     -1.714782      2.276856
  C      -2.462914     -2.111319      3.614370
  O      -2.836669     -3.269926      4.083983
  C      -1.590341     -1.333651      4.484666
  F      -1.483819     -1.920468      5.708709
  S      -0.716686      0.015056      4.197925
  C      -7.187318     -5.127128      3.512338
  C      -8.196109     -6.070359      3.876366
  C      -9.367243     -5.685783      4.491519
  C      -9.592294     -4.322040      4.747041
  F     -10.730586     -3.965935      5.376637
  C      -8.684755     -3.357044      4.390565
  C      -7.476147     -3.725944      3.754636
  C      -6.536238     -2.776722      3.266613
  O      -5.326294     -3.164933      3.014574
  C      -6.848093     -1.394725      2.889545
  F      -5.716422     -0.738010      2.515609
  S      -8.271209     -0.614911      2.800932
  C      -2.022266     -5.220006      5.610821
  C      -0.656567     -5.478893      5.869085
  C       0.004090     -4.951217      6.967008
  C      -0.714092     -4.154680      7.857890
  F      -0.070875     -3.609290      8.913147
  C      -2.054806     -3.884324      7.678613
  C      -2.757925     -4.406466      6.573601
  C      -4.189515     -4.143722      6.446070
  O      -4.817530     -4.320124      5.337326
  C      -5.096052     -3.815221      7.556701
  F      -6.351447     -3.590602      7.076174
  S      -4.856551     -3.745520      9.160565
  H      -3.755901     -3.039167     -0.757953
  H      -3.698756     -0.662429     -1.395838
  H      -2.595028      0.417939      2.602623
  H      -8.022060     -7.134777      3.729093
  H     -10.104454     -6.424806      4.807545
  H      -8.891890     -2.314187      4.616257
  H      -0.080975     -6.067588      5.156606
  H       1.068721     -5.126300      7.125479
  H      -2.557312     -3.235557      8.390090
  N      -4.818222     -6.448964      4.686700
  H      -5.789761     -6.753140      4.780372
  H      -4.198187     -7.007011      5.273996
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.970212043404
  N      -3.267513     -4.079780      1.645070
  C      -2.858522     -4.944860      0.539381
  C      -2.543175     -6.288242      1.125606
  N      -3.598332     -6.598157      2.122422
  C      -4.834558     -6.983090      1.378037
  C      -6.093402     -6.842762      2.202992
  N      -6.055679     -5.575903      2.941468
  Mo     -4.094182     -4.721294      3.442385
  N      -2.587687     -5.752147      4.503025
  C      -2.073007     -7.026301      3.985549
  C      -3.071360     -7.664797      3.013102
  H      -1.870817     -7.717988      4.818444
  H      -1.115582     -6.859800      3.459381
  H      -3.904650     -8.124701      3.548870
  H      -2.572704     -8.431396      2.397476
  H      -6.962955     -6.843217      1.528003
  H      -6.194691     -7.703298      2.885937
  H      -4.927250     -6.298032      0.527483
  H      -4.709417     -8.009486      0.998175
  H      -1.973010     -4.526626      0.039590
  H      -3.657272     -5.021384     -0.217945
  H      -1.574016     -6.251521      1.635076
  H      -2.510564     -7.076860      0.356996
  C      -3.209350     -2.724097      1.322553
  C      -3.476648     -2.318784     -0.006335
  C      -3.461863     -0.986983     -0.387351
  C      -3.147427     -0.023154      0.571561
  F      -3.158753      1.277508      0.217537
  C      -2.847626     -0.361990      1.873665
  C      -2.860319     -1.712536      2.277201
  C      -2.485062     -2.100707      3.614196
  O      -2.852311     -3.254314      4.095396
  C      -1.612978     -1.314968      4.482714
  F      -1.514835     -1.892881      5.711692
  S      -0.731128      0.026019      4.187795
  C      -7.224256     -5.132830      3.464245
  C      -8.255667     -6.073927      3.778664
  C      -9.430949     -5.692533      4.385109
  C      -9.640384     -4.334919      4.685290
  F     -10.784503     -3.986505      5.309921
  C      -8.714688     -3.372198      4.376848
  C      -7.500929     -3.735295      3.745282
  C      -6.545717     -2.783580      3.295292
  O      -5.340012     -3.167971      3.037956
  C      -6.845585     -1.382567      2.954127
  F      -5.705080     -0.726121      2.615605
  S      -8.262467     -0.596136      2.871739
  C      -1.993121     -5.222343      5.619163
  C      -0.630733     -5.506547      5.879584
  C       0.041099     -4.989906      6.974431
  C      -0.661046     -4.174986      7.862001
  F      -0.006041     -3.635906      8.913724
  C      -1.994953     -3.879972      7.682409
  C      -2.713189     -4.393675      6.581392
  C      -4.135574     -4.101764      6.464872
  O      -4.798246     -4.280546      5.381718
  C      -5.024155     -3.744414      7.596043
  F      -6.276573     -3.493432      7.126868
  S      -4.766396     -3.671130      9.194287
  H      -3.759634     -3.060053     -0.750431
  H      -3.713676     -0.687224     -1.405075
  H      -2.628589      0.424534      2.590071
  H      -8.090787     -7.134367      3.597325
  H     -10.184301     -6.430318      4.664685
  H      -8.911223     -2.334273      4.632728
  H      -0.070676     -6.110198      5.167379
  H       1.102447     -5.185320      7.132075
  H      -2.481643     -3.217394      8.391886
  N      -4.847343     -6.449106      4.712679
  H      -5.822284     -6.735937      4.806616
  H      -4.221926     -6.988020      5.310251
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -5406.719502304270
  N      -3.275110     -4.080306      1.656674
  C      -2.866333     -4.947438      0.552490
  C      -2.542382     -6.287891      1.137767
  N      -3.595487     -6.607927      2.135220
  C      -4.825914     -6.997963      1.385140
  C      -6.094732     -6.850002      2.187857
  N      -6.079297     -5.577242      2.910753
  Mo     -4.100361     -4.742529      3.458341
  N      -2.569472     -5.748318      4.512478
  C      -2.059470     -7.020918      3.992623
  C      -3.058433     -7.664320      3.030362
  H      -1.848884     -7.715465      4.821500
  H      -1.103475     -6.855426      3.462931
  H      -3.891261     -8.127086      3.565548
  H      -2.553976     -8.429048      2.416831
  H      -6.949199     -6.863846      1.493010
  H      -6.209556     -7.702729      2.878969
  H      -4.903378     -6.320475      0.527107
  H      -4.698926     -8.026379      1.010742
  H      -1.984999     -4.525032      0.048710
  H      -3.665412     -5.029325     -0.203993
  H      -1.573780     -6.245546      1.647794
  H      -2.504989     -7.078755      0.371717
  C      -3.221632     -2.728167      1.326459
  C      -3.486621     -2.332107     -0.007829
  C      -3.474454     -1.004106     -0.398113
  C      -3.166411     -0.031945      0.555802
  F      -3.182344      1.266171      0.192285
  C      -2.869687     -0.360252      1.860247
  C      -2.879196     -1.708581      2.272442
  C      -2.508567     -2.088434      3.609381
  O      -2.871972     -3.236278      4.099523
  C      -1.638810     -1.290957      4.472077
  F      -1.548571     -1.849958      5.710783
  S      -0.755385      0.045305      4.161092
  C      -7.252773     -5.137706      3.418589
  C      -8.303801     -6.074872      3.683919
  C      -9.482240     -5.697800      4.285543
  C      -9.676353     -4.349552      4.633624
  F     -10.823857     -4.008710      5.257175
  C      -8.733452     -3.390306      4.371709
  C      -7.517378     -3.746690      3.740383
  C      -6.548895     -2.790499      3.327173
  O      -5.346526     -3.167834      3.061285
  C      -6.841361     -1.372873      3.028500
  F      -5.695176     -0.712011      2.727032
  S      -8.254581     -0.581013      2.954312
  C      -1.971782     -5.223203      5.626861
  C      -0.613491     -5.534169      5.890264
  C       0.068561     -5.030903      6.983178
  C      -0.616844     -4.198984      7.868965
  F       0.049686     -3.668977      8.917969
  C      -1.943488     -3.879323      7.688758
  C      -2.675017     -4.382744      6.590160
  C      -4.088737     -4.066318      6.480705
  O      -4.775822     -4.244178      5.417328
  C      -4.962012     -3.685748      7.628839
  F      -6.209158     -3.405822      7.168314
  S      -4.693429     -3.617981      9.224307
  H      -3.764140     -3.079860     -0.747158
  H      -3.724265     -0.712537     -1.418654
  H      -2.655469      0.431845      2.572201
  H      -8.148287     -7.129692      3.466835
  H     -10.250046     -6.433603      4.528867
  H      -8.919070     -2.359197      4.660435
  H      -0.067669     -6.150813      5.178578
  H       1.125888     -5.247396      7.140136
  H      -2.414914     -3.204592      8.396600
  N      -4.870666     -6.435865      4.724387
  H      -5.849143     -6.705834      4.817738
  H      -4.243268     -6.956377      5.334326
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.985011138450
  N      -3.281483     -4.080559      1.667622
  C      -2.872142     -4.949755      0.565023
  C      -2.541740     -6.287558      1.149531
  N      -3.593776     -6.617030      2.146759
  C      -4.818629     -7.010101      1.390541
  C      -6.096173     -6.856177      2.172736
  N      -6.099737     -5.578166      2.880901
  Mo     -4.106520     -4.762171      3.472435
  N      -2.553646     -5.744629      4.519567
  C      -2.049359     -7.017123      3.999221
  C      -3.049071     -7.664724      3.046305
  H      -1.832717     -7.713712      4.825214
  H      -1.093932     -6.854628      3.467024
  H      -3.882238     -8.128864      3.580782
  H      -2.539819     -8.428243      2.435106
  H      -6.936741     -6.882213      1.460564
  H      -6.223217     -7.701890      2.870815
  H      -4.881617     -6.338294      0.526942
  H      -4.690136     -8.039920      1.019835
  H      -1.994039     -4.523899      0.058437
  H      -3.670829     -5.036267     -0.191440
  H      -1.574093     -6.240519      1.660912
  H      -2.499499     -7.080404      0.385779
  C      -3.231564     -2.731456      1.330481
  C      -3.493807     -2.343781     -0.008781
  C      -3.484110     -1.019331     -0.407321
  C      -3.182610     -0.039666      0.542201
  F      -3.202969      1.256079      0.170187
  C      -2.889209     -0.358490      1.848765
  C      -2.895762     -1.704723      2.268578
  C      -2.530130     -2.077804      3.605028
  O      -2.890577     -3.220483      4.101920
  C      -1.662905     -1.270396      4.463247
  F      -1.580619     -1.812850      5.710188
  S      -0.777652      0.061461      4.138976
  C      -7.277161     -5.142059      3.376077
  C      -8.344604     -6.074520      3.597176
  C      -9.525374     -5.702102      4.195804
  C      -9.706574     -4.364459      4.588235
  F     -10.856759     -4.031496      5.211947
  C      -8.749390     -3.409340      4.368195
  C      -7.531583     -3.758507      3.735972
  C      -6.552086     -2.798373      3.355942
  O      -5.352542     -3.168137      3.081800
  C      -6.839404     -1.367063      3.097082
  F      -5.689167     -0.702439      2.828585
  S      -8.250071     -0.571701      3.030799
  C      -1.952787     -5.224003      5.632230
  C      -0.598644     -5.559069      5.898445
  C       0.092588     -5.067230      6.989118
  C      -0.577185     -4.219650      7.872861
  F       0.099923     -3.696957      8.918655
  C      -1.896961     -3.878282      7.692168
  C      -2.640456     -4.373115      6.596312
  C      -4.045967     -4.035421      6.492977
  O      -4.754681     -4.211951      5.447969
  C      -4.904754     -3.634039      7.656348
  F      -6.146419     -3.328037      7.203483
  S      -4.626518     -3.570798      9.249247
  H      -3.765993     -3.097308     -0.743888
  H      -3.731737     -0.735201     -1.430410
  H      -2.679943      0.438572      2.556812
  H      -8.196743     -7.122799      3.347099
  H     -10.305174     -6.435342      4.406607
  H      -8.925783     -2.385846      4.687454
  H      -0.065965     -6.187437      5.187519
  H       1.145984     -5.302345      7.145290
  H      -2.354302     -3.192402      8.398058
  N      -4.892660     -6.423702      4.734480
  H      -5.874894     -6.676051      4.826010
  H      -4.270597     -6.908515      5.377368
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991027691230
  N      -3.287180     -4.080872      1.680122
  C      -2.877260     -4.953231      0.579159
  C      -2.541097     -6.288564      1.164358
  N      -3.593470     -6.627964      2.159543
  C      -4.810415     -7.026557      1.395920
  C      -6.096864     -6.864264      2.158485
  N      -6.114303     -5.577690      2.847073
  Mo     -4.113618     -4.782644      3.486586
  N      -2.544639     -5.739572      4.522851
  C      -2.043008     -7.014633      4.007085
  C      -3.044687     -7.668947      3.064986
  H      -1.821161     -7.709617      4.833382
  H      -1.087542     -6.857661      3.473197
  H      -3.878687     -8.131105      3.600447
  H      -2.532698     -8.434111      2.458269
  H      -6.924469     -6.905424      1.431178
  H      -6.236591     -7.699935      2.867007
  H      -4.858942     -6.364038      0.524377
  H      -4.680893     -8.059199      1.032448
  H      -2.001510     -4.525719      0.069933
  H      -3.674973     -5.044467     -0.177945
  H      -1.574759     -6.236737      1.677787
  H      -2.492618     -7.082929      0.402375
  C      -3.240927     -2.735241      1.335067
  C      -3.498627     -2.355997     -0.009669
  C      -3.493378     -1.035422     -0.415556
  C      -3.202073     -0.047057      0.529733
  F      -3.230471      1.245878      0.148142
  C      -2.912702     -0.355185      1.838684
  C      -2.912931     -1.699286      2.266781
  C      -2.551844     -2.068084      3.604042
  O      -2.912474     -3.205755      4.103072
  C      -1.687001     -1.257373      4.463644
  F      -1.619407     -1.791053      5.715709
  S      -0.787981      0.064473      4.136243
  C      -7.297210     -5.146068      3.331647
  C      -8.379809     -6.072028      3.506908
  C      -9.562857     -5.705135      4.104431
  C      -9.731274     -4.381221      4.544672
  F     -10.882919     -4.056739      5.170860
  C      -8.759940     -3.431431      4.367382
  C      -7.541679     -3.772269      3.732083
  C      -6.552167     -2.807144      3.387111
  O      -5.353976     -3.166477      3.102401
  C      -6.834970     -1.363331      3.175620
  F      -5.680016     -0.693961      2.947801
  S      -8.242657     -0.562257      3.117356
  C      -1.938390     -5.222593      5.635092
  C      -0.588405     -5.580789      5.903142
  C       0.113490     -5.097073      6.989359
  C      -0.538195     -4.231542      7.870314
  F       0.151454     -3.713841      8.910020
  C      -1.851413     -3.869715      7.690224
  C      -2.607513     -4.359737      6.599647
  C      -4.006195     -4.003698      6.502739
  O      -4.731940     -4.178418      5.473766
  C      -4.848824     -3.579915      7.679937
  F      -6.083369     -3.243283      7.234574
  S      -4.560527     -3.524210      9.270633
  H      -3.764282     -3.114825     -0.741496
  H      -3.738845     -0.758961     -1.441239
  H      -2.712158      0.447525      2.542463
  H      -8.241027     -7.112120      3.221545
  H     -10.354219     -6.435043      4.280965
  H      -8.926955     -2.417710      4.720348
  H      -0.068279     -6.221501      5.194529
  H       1.162937     -5.350222      7.143545
  H      -2.294259     -3.171101      8.392700
  N      -4.914693     -6.399914      4.732514
  H      -5.901800     -6.632295      4.818986
  H      -4.303367     -6.870385      5.396811
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.990940764557
  N      -3.286310     -4.079876      1.682618
  C      -2.876070     -4.952940      0.582237
  C      -2.538875     -6.288395      1.166224
  N      -3.592929     -6.629594      2.160937
  C      -4.808217     -7.029569      1.395335
  C      -6.096175     -6.869078      2.155396
  N      -6.116511     -5.581412      2.843285
  Mo     -4.115471     -4.781850      3.487728
  N      -2.546120     -5.738651      4.523791
  C      -2.043454     -7.015633      4.006747
  C      -3.042847     -7.670850      3.065512
  H      -1.822200     -7.707853      4.825867
  H      -1.098881     -6.856217      3.480230
  H      -3.868986     -8.141089      3.601461
  H      -2.524331     -8.429841      2.456410
  H      -6.922197     -6.912912      1.426492
  H      -6.237378     -7.703685      2.864910
  H      -4.856610     -6.368761      0.522590
  H      -4.675465     -8.062349      1.033341
  H      -2.002645     -4.525166      0.069268
  H      -3.675203     -5.047394     -0.172969
  H      -1.570360     -6.233826      1.675141
  H      -2.490787     -7.083740      0.405101
  C      -3.240672     -2.734430      1.336600
  C      -3.499757     -2.356168     -0.007381
  C      -3.489357     -1.036022     -0.414088
  C      -3.200201     -0.046511      0.531276
  F      -3.232249      1.247074      0.151911
  C      -2.915641     -0.355549      1.841392
  C      -2.914694     -1.699509      2.270273
  C      -2.553020     -2.066782      3.606173
  O      -2.914166     -3.205150      4.105260
  C      -1.690503     -1.253484      4.466266
  F      -1.623263     -1.782613      5.720221
  S      -0.795825      0.069892      4.136333
  C      -7.301208     -5.148907      3.325041
  C      -8.384750     -6.073551      3.499161
  C      -9.569748     -5.704658      4.091988
  C      -9.734924     -4.382565      4.539232
  F     -10.884930     -4.059552      5.169383
  C      -8.762757     -3.432309      4.363337
  C      -7.546060     -3.772007      3.726399
  C      -6.553004     -2.805297      3.385115
  O      -5.354817     -3.164651      3.100808
  C      -6.831389     -1.358926      3.188586
  F      -5.678183     -0.697209      2.928351
  S      -8.236269     -0.552274      3.138053
  C      -1.940738     -5.222005      5.636830
  C      -0.595129     -5.590373      5.909966
  C       0.108775     -5.110246      6.996301
  C      -0.533776     -4.230189      7.867201
  F       0.167341     -3.697733      8.891780
  C      -1.842158     -3.855238      7.683186
  C      -2.599173     -4.340605      6.590566
  C      -4.003737     -4.002284      6.506065
  O      -4.732360     -4.175418      5.474929
  C      -4.837088     -3.574793      7.690219
  F      -6.077136     -3.244955      7.254023
  S      -4.542123     -3.538893      9.280128
  H      -3.771181     -3.115255     -0.737324
  H      -3.741220     -0.758121     -1.437928
  H      -2.717941      0.445117      2.548177
  H      -8.248259     -7.114303      3.215136
  H     -10.362070     -6.434259      4.265678
  H      -8.928487     -2.420870      4.723074
  H      -0.082952     -6.247188      5.210748
  H       1.155379     -5.372890      7.153256
  H      -2.274696     -3.128319      8.363296
  N      -4.918770     -6.400173      4.730751
  H      -5.905991     -6.632882      4.815234
  H      -4.308549     -6.871693      5.395271
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991039815573
  N      -3.284786     -4.081969      1.681576
  C      -2.875862     -4.953819      0.579957
  C      -2.538155     -6.289142      1.164469
  N      -3.593081     -6.631191      2.161614
  C      -4.806774     -7.033378      1.395331
  C      -6.095255     -6.873071      2.153776
  N      -6.116836     -5.583711      2.840040
  Mo     -4.115077     -4.783605      3.486509
  N      -2.545128     -5.738294      4.523513
  C      -2.042625     -7.014005      4.008638
  C      -3.043928     -7.670512      3.068048
  H      -1.818981     -7.712059      4.841929
  H      -1.076355     -6.853210      3.471197
  H      -3.873302     -8.141681      3.606681
  H      -2.527988     -8.432505      2.460860
  H      -6.920803     -6.922941      1.424787
  H      -6.234248     -7.707030      2.864517
  H      -4.856311     -6.375161      0.520879
  H      -4.671815     -8.066821      1.035997
  H      -2.003113     -4.529788      0.062936
  H      -3.677374     -5.050471     -0.172555
  H      -1.569134     -6.233821      1.672342
  H      -2.489497     -7.085514      0.404588
  C      -3.240008     -2.736458      1.335766
  C      -3.498102     -2.357553     -0.008824
  C      -3.490289     -1.037233     -0.414793
  C      -3.200368     -0.046189      0.529244
  F      -3.235609      1.247287      0.149509
  C      -2.916162     -0.356728      1.838735
  C      -2.915372     -1.700344      2.268725
  C      -2.554184     -2.066744      3.604908
  O      -2.915021     -3.205141      4.104308
  C      -1.694365     -1.251033      4.464726
  F      -1.621985     -1.772057      5.719793
  S      -0.810205      0.073046      4.123420
  C      -7.303378     -5.149854      3.320480
  C      -8.388005     -6.071340      3.496344
  C      -9.572225     -5.700001      4.091806
  C      -9.734641     -4.378551      4.539729
  F     -10.876257     -4.053921      5.183616
  C      -8.761715     -3.431204      4.361000
  C      -7.545527     -3.771564      3.722863
  C      -6.550008     -2.805217      3.380650
  O      -5.352269     -3.165511      3.096038
  C      -6.822690     -1.355061      3.203378
  F      -5.663099     -0.696034      2.957898
  S      -8.223917     -0.539268      3.161497
  C      -1.941676     -5.220637      5.637129
  C      -0.593817     -5.584076      5.911337
  C       0.106236     -5.102039      6.996835
  C      -0.540497     -4.227557      7.868406
  F       0.152475     -3.698667      8.901093
  C      -1.851376     -3.861240      7.681745
  C      -2.605275     -4.350195      6.587412
  C      -4.001250     -4.004804      6.501489
  O      -4.728633     -4.175754      5.473487
  C      -4.835441     -3.575311      7.683078
  F      -6.073860     -3.243681      7.242252
  S      -4.542281     -3.541640      9.273290
  H      -3.772720     -3.116012     -0.738287
  H      -3.747345     -0.758647     -1.437305
  H      -2.720784      0.443924      2.546054
  H      -8.265365     -7.107477      3.190735
  H     -10.363293     -6.429637      4.271040
  H      -8.916847     -2.422524      4.732666
  H      -0.076831     -6.235106      5.210850
  H       1.153965     -5.360097      7.153157
  H      -2.285233     -3.144629      8.372655
  N      -4.919449     -6.401372      4.729407
  H      -5.906680     -6.634645      4.812681
  H      -4.309640     -6.873213      5.394257
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.990623100862
  N      -3.287352     -4.084676      1.675969
  C      -2.881127     -4.956668      0.573587
  C      -2.545010     -6.288934      1.165074
  N      -3.594699     -6.627390      2.158864
  C      -4.810721     -7.029540      1.396169
  C      -6.096474     -6.866145      2.159118
  N      -6.113463     -5.577172      2.845353
  Mo     -4.113241     -4.787116      3.483177
  N      -2.540181     -5.737246      4.519006
  C      -2.036634     -7.007943      4.007048
  C      -3.045775     -7.664217      3.069035
  H      -1.815471     -7.692067      4.841513
  H      -1.081021     -6.861548      3.470830
  H      -3.881354     -8.120035      3.607800
  H      -2.550495     -8.444763      2.468144
  H      -6.925346     -6.913570      1.433820
  H      -6.230236     -7.702226      2.868391
  H      -4.858647     -6.368446      0.523852
  H      -4.682209     -8.061915      1.031792
  H      -2.002611     -4.542400      0.058962
  H      -3.681074     -5.048294     -0.181511
  H      -1.581561     -6.238996      1.684148
  H      -2.489014     -7.081181      0.401773
  C      -3.240851     -2.738830      1.332032
  C      -3.493789     -2.358487     -0.015560
  C      -3.495624     -1.037571     -0.420692
  C      -3.201900     -0.050769      0.524868
  F      -3.233320      1.238163      0.130324
  C      -2.908635     -0.351151      1.833205
  C      -2.912796     -1.696757      2.258775
  C      -2.551067     -2.075204      3.608157
  O      -2.913024     -3.208197      4.099089
  C      -1.689585     -1.280332      4.486641
  F      -1.639164     -1.831557      5.730184
  S      -0.784109      0.041260      4.186754
  C      -7.297027     -5.143730      3.330041
  C      -8.380544     -6.066249      3.501930
  C      -9.567558     -5.696450      4.092515
  C      -9.727193     -4.379209      4.552395
  F     -10.878486     -4.048710      5.176408
  C      -8.754084     -3.430362      4.370595
  C      -7.539498     -3.772194      3.727755
  C      -6.550354     -2.810475      3.383721
  O      -5.352642     -3.170158      3.096904
  C      -6.826449     -1.361429      3.199089
  F      -5.662517     -0.693066      2.999292
  S      -8.227409     -0.543579      3.157138
  C      -1.936104     -5.215776      5.630385
  C      -0.581411     -5.562452      5.896989
  C       0.116716     -5.072215      6.981187
  C      -0.542883     -4.213207      7.863984
  F       0.136878     -3.697586      8.911179
  C      -1.862976     -3.870090      7.683490
  C      -2.614570     -4.369611      6.592382
  C      -4.007224     -4.012171      6.494550
  O      -4.729396     -4.184593      5.470479
  C      -4.852196     -3.589107      7.668032
  F      -6.084414     -3.250611      7.215116
  S      -4.563461     -3.533054      9.258386
  H      -3.760489     -3.115096     -0.749319
  H      -3.743653     -0.762023     -1.446538
  H      -2.713101      0.460510      2.527450
  H      -8.237362     -7.113547      3.247847
  H     -10.363733     -6.423750      4.258207
  H      -8.920537     -2.413855      4.715275
  H      -0.055002     -6.196255      5.187904
  H       1.169067     -5.314905      7.131329
  H      -2.310532     -3.187094      8.399619
  N      -4.914591     -6.403101      4.730230
  H      -5.901905     -6.634773      4.817517
  H      -4.303229     -6.873514      5.394753
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.990883375364
  N      -3.286864     -4.081197      1.680190
  C      -2.878909     -4.956601      0.581069
  C      -2.541104     -6.289074      1.170282
  N      -3.593367     -6.628906      2.161245
  C      -4.808892     -7.030814      1.396920
  C      -6.096225     -6.868232      2.157703
  N      -6.115159     -5.578518      2.843771
  Mo     -4.114445     -4.783620      3.486499
  N      -2.543791     -5.738416      4.522332
  C      -2.040670     -7.014533      4.006532
  C      -3.044695     -7.668796      3.068115
  H      -1.821155     -7.701261      4.832323
  H      -1.093243     -6.862435      3.477102
  H      -3.871714     -8.135749      3.606666
  H      -2.538512     -8.438515      2.462177
  H      -6.922759     -6.911811      1.429487
  H      -6.238578     -7.701260      2.868900
  H      -4.854526     -6.369248      0.524647
  H      -4.679514     -8.062694      1.030953
  H      -2.004170     -4.536329      0.064030
  H      -3.679451     -5.051880     -0.172530
  H      -1.573301     -6.235377      1.680432
  H      -2.488438     -7.082706      0.407759
  C      -3.239030     -2.736036      1.333817
  C      -3.491061     -2.358155     -0.012863
  C      -3.486082     -1.037585     -0.418228
  C      -3.198476     -0.049587      0.529316
  F      -3.233769      1.241519      0.142251
  C      -2.908562     -0.353581      1.838725
  C      -2.911325     -1.698690      2.265008
  C      -2.551065     -2.070550      3.603917
  O      -2.911220     -3.207109      4.104101
  C      -1.684083     -1.254632      4.459167
  F      -1.614679     -1.787864      5.711450
  S      -0.788607      0.069871      4.131805
  C      -7.299602     -5.145203      3.325287
  C      -8.379905     -6.070317      3.502667
  C      -9.560394     -5.706532      4.107574
  C      -9.734124     -4.381073      4.539349
  F     -10.873174     -4.061392      5.191301
  C      -8.759267     -3.430318      4.363828
  C      -7.540586     -3.772431      3.731850
  C      -6.552234     -2.807250      3.385781
  O      -5.353841     -3.165627      3.100291
  C      -6.833403     -1.361431      3.188296
  F      -5.674620     -0.689312      2.975908
  S      -8.236551     -0.549624      3.140673
  C      -1.938425     -5.220352      5.635021
  C      -0.587767     -5.575730      5.900079
  C       0.116875     -5.090566      6.986907
  C      -0.536441     -4.223416      7.869975
  F       0.154506     -3.708965      8.908948
  C      -1.853238     -3.867051      7.693716
  C      -2.609700     -4.359021      6.603952
  C      -4.013241     -4.005178      6.501257
  O      -4.733467     -4.178914      5.473568
  C      -4.861585     -3.580983      7.672588
  F      -6.097023     -3.243537      7.228661
  S      -4.570015     -3.532646      9.262438
  H      -3.760438     -3.116129     -0.744290
  H      -3.737844     -0.759763     -1.442510
  H      -2.715019      0.453655      2.538902
  H      -8.273391     -7.093969      3.151789
  H     -10.344413     -6.441072      4.297590
  H      -8.912693     -2.424918      4.745476
  H      -0.068396     -6.217020      5.192150
  H       1.167740     -5.340688      7.135972
  H      -2.300205     -3.173218      8.399241
  N      -4.917061     -6.400830      4.731112
  H      -5.904480     -6.632306      4.817707
  H      -4.306584     -6.871910      5.395780
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.990862686139
  N      -3.286959     -4.079711      1.684059
  C      -2.877357     -4.954236      0.584899
  C      -2.537089     -6.288165      1.169974
  N      -3.592971     -6.631681      2.163061
  C      -4.807444     -7.034583      1.397483
  C      -6.095859     -6.873733      2.156477
  N      -6.117156     -5.583393      2.842676
  Mo     -4.115935     -4.782717      3.489533
  N      -2.545744     -5.739799      4.524218
  C      -2.043047     -7.018682      4.005897
  C      -3.044412     -7.672748      3.067933
  H      -1.821504     -7.714518      4.833711
  H      -1.085699     -6.860151      3.472302
  H      -3.865385     -8.151729      3.608766
  H      -2.528394     -8.433305      2.458856
  H      -6.921368     -6.918678      1.427170
  H      -6.239082     -7.706113      2.868255
  H      -4.853702     -6.373734      0.524574
  H      -4.676175     -8.066480      1.031846
  H      -2.007008     -4.528016      0.064693
  H      -3.679400     -5.053262     -0.166303
  H      -1.565618     -6.231084      1.672443
  H      -2.487924     -7.084157      0.409220
  C      -3.240519     -2.734558      1.337367
  C      -3.495972     -2.356239     -0.006897
  C      -3.483511     -1.035841     -0.411589
  C      -3.200836     -0.044348      0.535519
  F      -3.239637      1.250743      0.161630
  C      -2.915748     -0.358592      1.844620
  C      -2.914563     -1.702399      2.273953
  C      -2.553054     -2.065326      3.601559
  O      -2.912068     -3.206610      4.108048
  C      -1.689020     -1.232540      4.444223
  F      -1.613690     -1.744282      5.705829
  S      -0.804024      0.093870      4.095224
  C      -7.303065     -5.149524      3.322309
  C      -8.387389     -6.072581      3.493275
  C      -9.576055     -5.701010      4.076989
  C      -9.737584     -4.382235      4.534002
  F     -10.893144     -4.055368      5.152023
  C      -8.761349     -3.432363      4.364161
  C      -7.546837     -3.771784      3.724680
  C      -6.552511     -2.804984      3.386613
  O      -5.354307     -3.163873      3.101555
  C      -6.829047     -1.357244      3.200256
  F      -5.673593     -0.691811      2.954197
  S      -8.228928     -0.541471      3.158500
  C      -1.940088     -5.223952      5.637996
  C      -0.595024     -5.592811      5.907682
  C       0.112849     -5.113653      6.994687
  C      -0.528421     -4.231213      7.867809
  F       0.176292     -3.702366      8.890562
  C      -1.838127     -3.856789      7.688476
  C      -2.597510     -4.341203      6.597179
  C      -4.006893     -4.003149      6.508318
  O      -4.732358     -4.175741      5.477137
  C      -4.844913     -3.576071      7.688848
  F      -6.085880     -3.245916      7.255621
  S      -4.547277     -3.545447      9.277949
  H      -3.769863     -3.115085     -0.736130
  H      -3.740828     -0.754654     -1.433472
  H      -2.722687      0.438906      2.556252
  H      -8.248056     -7.118041      3.228441
  H     -10.372020     -6.429190      4.240176
  H      -8.931351     -2.419133      4.717087
  H      -0.085327     -6.251651      5.208622
  H       1.160235     -5.376140      7.147162
  H      -2.271980     -3.132075      8.370568
  N      -4.919680     -6.401551      4.731258
  H      -5.907112     -6.633568      4.816349
  H      -4.309740     -6.873871      5.395538
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991320792440
  N      -3.285936     -4.083240      1.679167
  C      -2.878301     -4.954979      0.577245
  C      -2.538804     -6.288349      1.165069
  N      -3.593807     -6.631063      2.161786
  C      -4.807388     -7.036326      1.397015
  C      -6.094989     -6.875199      2.156463
  N      -6.116158     -5.583650      2.840635
  Mo     -4.114938     -4.785666      3.485106
  N      -2.542760     -5.737053      4.521530
  C      -2.039448     -7.011469      4.008272
  C      -3.044921     -7.668707      3.070816
  H      -1.818177     -7.698795      4.839350
  H      -1.085137     -6.858531      3.476091
  H      -3.870614     -8.139008      3.611228
  H      -2.536658     -8.437889      2.466072
  H      -6.921658     -6.928601      1.429107
  H      -6.231289     -7.708350      2.868710
  H      -4.856974     -6.378690      0.522022
  H      -4.673923     -8.069187      1.035928
  H      -2.005974     -4.534983      0.056741
  H      -3.681140     -5.052844     -0.173960
  H      -1.570108     -6.233121      1.673572
  H      -2.486501     -7.084276      0.404953
  C      -3.240944     -2.737620      1.334046
  C      -3.494232     -2.358044     -0.012197
  C      -3.489310     -1.037532     -0.417432
  C      -3.203599     -0.046228      0.527656
  F      -3.238803      1.246267      0.144359
  C      -2.916737     -0.355091      1.836232
  C      -2.915575     -1.699400      2.265602
  C      -2.553734     -2.068356      3.605449
  O      -2.914908     -3.205586      4.102155
  C      -1.695339     -1.257915      4.472472
  F      -1.631464     -1.784325      5.725103
  S      -0.807718      0.065810      4.140704
  C      -7.303034     -5.149002      3.321785
  C      -8.388852     -6.069144      3.496091
  C      -9.574969     -5.694413      4.086661
  C      -9.733791     -4.375551      4.540216
  F     -10.879501     -4.043582      5.171588
  C      -8.758693     -3.431592      4.364578
  C      -7.543533     -3.772371      3.723433
  C      -6.549424     -2.807391      3.379807
  O      -5.351711     -3.167229      3.094096
  C      -6.821671     -1.356288      3.209487
  F      -5.658871     -0.693351      2.987266
  S      -8.218823     -0.534158      3.174968
  C      -1.939655     -5.217921      5.634679
  C      -0.588917     -5.575092      5.905507
  C       0.109652     -5.090017      6.989611
  C      -0.540560     -4.221107      7.863610
  F       0.146787     -3.695552      8.901886
  C      -1.854436     -3.865495      7.679717
  C      -2.607432     -4.358912      6.587090
  C      -4.000759     -4.008679      6.500258
  O      -4.727724     -4.179199      5.472293
  C      -4.837537     -3.582111      7.681439
  F      -6.074064     -3.249467      7.237521
  S      -4.544485     -3.543091      9.271486
  H      -3.762108     -3.116117     -0.744292
  H      -3.739558     -0.759680     -1.441910
  H      -2.725055      0.448267      2.541569
  H      -8.261990     -7.110504      3.210828
  H     -10.369938     -6.421737      4.257868
  H      -8.915889     -2.418580      4.723689
  H      -0.068440     -6.221980      5.203552
  H       1.159464     -5.341328      7.143066
  H      -2.290974     -3.161489      8.382114
  N      -4.918590     -6.403014      4.728706
  H      -5.905949     -6.635807      4.813126
  H      -4.308451     -6.874728      5.393447
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.990767457625
  N      -3.288976     -4.078440      1.680513
  C      -2.882123     -4.957202      0.583627
  C      -2.540806     -6.288446      1.172856
  N      -3.594057     -6.630206      2.162829
  C      -4.808809     -7.035019      1.398406
  C      -6.096688     -6.873592      2.158310
  N      -6.117977     -5.581308      2.841734
  Mo     -4.117548     -4.781384      3.486497
  N      -2.544389     -5.734229      4.520567
  C      -2.039554     -7.012482      4.003380
  C      -3.042624     -7.668733      3.068304
  H      -1.815102     -7.707717      4.837896
  H      -1.075580     -6.853286      3.464105
  H      -3.863074     -8.148647      3.612107
  H      -2.530217     -8.432121      2.459847
  H      -6.922643     -6.919971      1.429676
  H      -6.241234     -7.703990      2.872175
  H      -4.854674     -6.375765      0.524385
  H      -4.677471     -8.066552      1.032599
  H      -2.011804     -4.535777      0.060708
  H      -3.685772     -5.058805     -0.166171
  H      -1.569323     -6.230158      1.675540
  H      -2.489973     -7.084251      0.412504
  C      -3.241194     -2.733772      1.331859
  C      -3.492091     -2.358779     -0.015316
  C      -3.482382     -1.039124     -0.423567
  C      -3.198732     -0.051942      0.525189
  F      -3.236845      1.237301      0.132447
  C      -2.912742     -0.347561      1.837040
  C      -2.914162     -1.693934      2.262743
  C      -2.549797     -2.071847      3.611688
  O      -2.913222     -3.204690      4.102451
  C      -1.686433     -1.276959      4.490983
  F      -1.642390     -1.832565      5.735161
  S      -0.775118      0.045841      4.201236
  C      -7.303088     -5.146655      3.321655
  C      -8.384890     -6.070761      3.495712
  C      -9.571362     -5.702118      4.086036
  C      -9.737180     -4.381347      4.535775
  F     -10.884783     -4.058591      5.171090
  C      -8.760673     -3.430011      4.363750
  C      -7.545871     -3.771155      3.726122
  C      -6.555367     -2.804813      3.384235
  O      -5.356719     -3.162172      3.098441
  C      -6.833998     -1.357528      3.198509
  F      -5.676224     -0.687940      2.969308
  S      -8.232765     -0.538747      3.162154
  C      -1.938263     -5.215624      5.632611
  C      -0.589783     -5.577643      5.897581
  C       0.118315     -5.093587      6.983519
  C      -0.526877     -4.214707      7.859508
  F       0.175376     -3.687806      8.884309
  C      -1.840758     -3.849642      7.684716
  C      -2.599742     -4.339125      6.596635
  C      -4.012389     -4.001503      6.504806
  O      -4.735303     -4.174743      5.473875
  C      -4.853769     -3.575932      7.682887
  F      -6.094921     -3.245295      7.250357
  S      -4.553044     -3.544748      9.271463
  H      -3.761262     -3.117366     -0.746462
  H      -3.733043     -0.762548     -1.448430
  H      -2.723980      0.462853      2.534674
  H      -8.260973     -7.108214      3.194981
  H     -10.362259     -6.433447      4.258943
  H      -8.924690     -2.420513      4.729568
  H      -0.077810     -6.233143      5.197566
  H       1.167795     -5.348747      7.132588
  H      -2.281772     -3.134355      8.372520
  N      -4.920748     -6.399494      4.729261
  H      -5.908278     -6.631083      4.815412
  H      -4.310825     -6.871045      5.393924
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991349694191
  N      -3.287939     -4.081767      1.680391
  C      -2.879185     -4.955460      0.580583
  C      -2.539847     -6.287150      1.170904
  N      -3.594272     -6.628968      2.161278
  C      -4.809753     -7.032689      1.397965
  C      -6.096105     -6.869339      2.159904
  N      -6.114134     -5.578275      2.845209
  Mo     -4.115316     -4.786540      3.486901
  N      -2.543684     -5.740209      4.521754
  C      -2.040341     -7.014932      4.006306
  C      -3.047917     -7.668485      3.069533
  H      -1.821440     -7.702193      4.837161
  H      -1.086819     -6.867123      3.472989
  H      -3.872668     -8.139457      3.610478
  H      -2.543922     -8.441183      2.465670
  H      -6.924062     -6.914353      1.433460
  H      -6.235835     -7.702454      2.871429
  H      -4.855247     -6.370230      0.526168
  H      -4.683295     -8.063923      1.028236
  H      -2.005268     -4.534800      0.061413
  H      -3.679917     -5.051707     -0.172409
  H      -1.572354     -6.234420      1.681469
  H      -2.485391     -7.080816      0.408590
  C      -3.239733     -2.736227      1.336050
  C      -3.489686     -2.355661     -0.011164
  C      -3.478148     -1.035001     -0.415691
  C      -3.197053     -0.046303      0.533891
  F      -3.237445      1.245410      0.149238
  C      -2.912156     -0.353494      1.843151
  C      -2.912538     -1.699167      2.268095
  C      -2.554262     -2.069533      3.601577
  O      -2.912464     -3.208521      4.105936
  C      -1.688461     -1.241668      4.447653
  F      -1.617854     -1.764239      5.705114
  S      -0.796804      0.084075      4.111389
  C      -7.298170     -5.144657      3.327449
  C      -8.379927     -6.068070      3.499824
  C      -9.566313     -5.701122      4.092383
  C      -9.732741     -4.380569      4.541875
  F     -10.882783     -4.055177      5.171903
  C      -8.755498     -3.430606      4.368818
  C      -7.539714     -3.773080      3.731143
  C      -6.552422     -2.808973      3.386837
  O      -5.353936     -3.167014      3.100852
  C      -6.833280     -1.362708      3.193838
  F      -5.674951     -0.691836      2.972277
  S      -8.233225     -0.545441      3.152781
  C      -1.938644     -5.222809      5.634935
  C      -0.589089     -5.582265      5.902661
  C       0.114219     -5.097993      6.989336
  C      -0.536107     -4.223653      7.867040
  F       0.157147     -3.698477      8.899420
  C      -1.851911     -3.863984      7.686801
  C      -2.606886     -4.356563      6.595311
  C      -4.010914     -4.012345      6.503748
  O      -4.734003     -4.184448      5.474394
  C      -4.852968     -3.590050      7.682236
  F      -6.087704     -3.254083      7.237053
  S      -4.560096     -3.544454      9.272049
  H      -3.759510     -3.111735     -0.744043
  H      -3.730560     -0.755704     -1.439575
  H      -2.722564      0.453858      2.544387
  H      -8.252700     -7.106497      3.203643
  H     -10.357875     -6.432515      4.262764
  H      -8.920464     -2.417715      4.725247
  H      -0.072243     -6.233472      5.201904
  H       1.164170     -5.351052      7.140707
  H      -2.291670     -3.156566      8.383518
  N      -4.918473     -6.404679      4.729626
  H      -5.906187     -6.635407      4.816325
  H      -4.308141     -6.876748      5.393818
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991493970657
  N      -3.286787     -4.080670      1.680911
  C      -2.879763     -4.955029      0.580910
  C      -2.538049     -6.287391      1.168689
  N      -3.593559     -6.631263      2.162946
  C      -4.806742     -7.038087      1.398231
  C      -6.094560     -6.877936      2.157475
  N      -6.117010     -5.584732      2.840386
  Mo     -4.115785     -4.784522      3.486639
  N      -2.543375     -5.737205      4.521631
  C      -2.039942     -7.014079      4.006126
  C      -3.044407     -7.670258      3.069885
  H      -1.818472     -7.704008      4.835583
  H      -1.085582     -6.858089      3.474503
  H      -3.863850     -8.149303      3.611921
  H      -2.530602     -8.433519      2.462303
  H      -6.920639     -6.931856      1.429492
  H      -6.234693     -7.708609      2.871937
  H      -4.855985     -6.381146      0.522681
  H      -4.672393     -8.069969      1.035920
  H      -2.010944     -4.532673      0.057672
  H      -3.684233     -5.055481     -0.168738
  H      -1.566462     -6.229423      1.671316
  H      -2.486629     -7.083877      0.408786
  C      -3.241124     -2.735435      1.334505
  C      -3.491451     -2.357455     -0.012131
  C      -3.483178     -1.037173     -0.417641
  C      -3.203062     -0.046366      0.530018
  F      -3.241687      1.246013      0.146317
  C      -2.917945     -0.352853      1.839761
  C      -2.915558     -1.698033      2.267574
  C      -2.553191     -2.067487      3.606329
  O      -2.913731     -3.205036      4.104388
  C      -1.693349     -1.252215      4.468144
  F      -1.627873     -1.773894      5.723435
  S      -0.807646      0.071984      4.130521
  C      -7.304650     -5.150002      3.320569
  C      -8.390722     -6.069859      3.494861
  C      -9.577521     -5.694259      4.083238
  C      -9.735603     -4.375406      4.537531
  F     -10.882435     -4.044077      5.167020
  C      -8.759323     -3.431815      4.365082
  C      -7.544552     -3.772593      3.724189
  C      -6.550377     -2.806198      3.381426
  O      -5.352293     -3.164980      3.095886
  C      -6.824761     -1.356065      3.208465
  F      -5.664368     -0.691528      2.977311
  S      -8.221122     -0.532889      3.176663
  C      -1.939220     -5.219758      5.635287
  C      -0.590927     -5.582495      5.906211
  C       0.109817     -5.098901      6.991913
  C      -0.536566     -4.221534      7.863152
  F       0.157830     -3.690040      8.892909
  C      -1.848955     -3.858231      7.679969
  C      -2.603206     -4.349295      6.587665
  C      -4.003473     -4.008022      6.502963
  O      -4.728942     -4.178073      5.474234
  C      -4.839953     -3.582954      7.685033
  F      -6.079133     -3.252104      7.247490
  S      -4.542690     -3.553593      9.274274
  H      -3.758293     -3.115799     -0.744328
  H      -3.732441     -0.759006     -1.442186
  H      -2.730205      0.451865      2.544685
  H      -8.267265     -7.110110      3.204447
  H     -10.372298     -6.422131      4.252762
  H      -8.917726     -2.419616      4.725949
  H      -0.074960     -6.238781      5.209705
  H       1.158605     -5.354037      7.146351
  H      -2.282379     -3.141742      8.371496
  N      -4.919771     -6.403170      4.728061
  H      -5.907329     -6.635392      4.812813
  H      -4.309983     -6.875743      5.392381
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -3129.531647461852
  N      -3.287911     -4.081185      1.679975
  C      -2.880466     -4.956084      0.580639
  C      -2.539553     -6.287559      1.170296
  N      -3.594004     -6.630372      2.162096
  C      -4.808323     -7.036167      1.398294
  C      -6.095191     -6.874338      2.159177
  N      -6.115443     -5.581379      2.842283
  Mo     -4.116239     -4.785745      3.486254
  N      -2.543460     -5.737799      4.520953
  C      -2.039455     -7.013492      4.005706
  C      -3.045612     -7.669051      3.069723
  H      -1.818521     -7.702432      4.837782
  H      -1.083053     -6.860845      3.471894
  H      -3.867442     -8.145002      3.611806
  H      -2.536169     -8.436747      2.464093
  H      -6.922413     -6.924618      1.432241
  H      -6.235712     -7.705409      2.872908
  H      -4.855885     -6.377045      0.523998
  H      -4.677720     -8.068311      1.031913
  H      -2.008515     -4.534701      0.058038
  H      -3.683049     -5.055321     -0.169744
  H      -1.570118     -6.231364      1.676580
  H      -2.486552     -7.082576      0.409200
  C      -3.241004     -2.735925      1.334084
  C      -3.488983     -2.357356     -0.013557
  C      -3.479312     -1.037038     -0.419132
  C      -3.200652     -0.047462      0.529968
  F      -3.240158      1.244024      0.143174
  C      -2.916590     -0.351546      1.840108
  C      -2.914785     -1.697445      2.266124
  C      -2.554046     -2.069354      3.605833
  O      -2.914008     -3.206378      4.104464
  C      -1.691971     -1.253365      4.466256
  F      -1.630482     -1.782140      5.720553
  S      -0.798455      0.071192      4.140248
  C      -7.301369     -5.146609      3.323592
  C      -8.385329     -6.068312      3.496799
  C      -9.572097     -5.696658      4.086565
  C      -9.733734     -4.377382      4.540115
  F     -10.882103     -4.048976      5.169959
  C      -8.756753     -3.430420      4.367605
  C      -7.542205     -3.772488      3.727546
  C      -6.552139     -2.807400      3.383799
  O      -5.353902     -3.165581      3.097403
  C      -6.829161     -1.358754      3.204771
  F      -5.669335     -0.691098      2.979337
  S      -8.226083     -0.536316      3.172276
  C      -1.939041     -5.219776      5.634194
  C      -0.589929     -5.580900      5.903055
  C       0.111692     -5.096041      6.988910
  C      -0.535863     -4.219294      7.861761
  F       0.158961     -3.688798      8.891145
  C      -1.849501     -3.858032      7.680789
  C      -2.604280     -4.350494      6.590004
  C      -4.007850     -4.010152      6.503211
  O      -4.732087     -4.181197      5.473773
  C      -4.846867     -3.587473      7.684377
  F      -6.084303     -3.254836      7.243785
  S      -4.550310     -3.551844      9.273668
  H      -3.754472     -3.114707     -0.746988
  H      -3.726491     -0.759333     -1.444459
  H      -2.730457      0.456251      2.541668
  H      -8.260591     -7.107703      3.203661
  H     -10.365399     -6.426231      4.255836
  H      -8.918865     -2.417747      4.725576
  H      -0.073998     -6.236879      5.206284
  H       1.161122     -5.349387      7.142090
  H      -2.285813     -3.144269      8.373332
  N      -4.919956     -6.404082      4.728145
  H      -5.907646     -6.635676      4.813630
  H      -4.310044     -6.876482      5.392467
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991369949817
  N      -3.289315     -4.080548      1.679250
  C      -2.883091     -4.958698      0.582091
  C      -2.540950     -6.288719      1.173180
  N      -3.594413     -6.630338      2.162990
  C      -4.809652     -7.036595      1.400236
  C      -6.095859     -6.873588      2.162235
  N      -6.115107     -5.579025      2.843396
  Mo     -4.116495     -4.784982      3.486605
  N      -2.543242     -5.737447      4.520282
  C      -2.039561     -7.014861      4.004294
  C      -3.046431     -7.669555      3.069962
  H      -1.818966     -7.704240      4.836711
  H      -1.082382     -6.862282      3.469795
  H      -3.865325     -8.148998      3.613519
  H      -2.534967     -8.435464      2.463740
  H      -6.923371     -6.921760      1.435466
  H      -6.241058     -7.701748      2.878120
  H      -4.856023     -6.377234      0.525543
  H      -4.680114     -8.070209      1.031427
  H      -2.009827     -4.536579      0.055149
  H      -3.685838     -5.061213     -0.164943
  H      -1.570844     -6.231833      1.676428
  H      -2.490085     -7.084713      0.412718
  C      -3.241329     -2.735849      1.331514
  C      -3.488505     -2.358118     -0.016039
  C      -3.474261     -1.037987     -0.421840
  C      -3.197193     -0.047721      0.527211
  F      -3.236176      1.244534      0.143410
  C      -2.917489     -0.352817      1.838226
  C      -2.914034     -1.698752      2.265540
  C      -2.552059     -2.069062      3.604673
  O      -2.912376     -3.206192      4.104138
  C      -1.688574     -1.251063      4.464833
  F      -1.636307     -1.787144      5.719009
  S      -0.786263      0.076075      4.154111
  C      -7.299142     -5.143805      3.323562
  C      -8.380517     -6.065551      3.493722
  C      -9.570394     -5.698063      4.077713
  C      -9.732879     -4.381387      4.541478
  F     -10.888244     -4.056127      5.164177
  C      -8.753422     -3.428190      4.368029
  C      -7.541294     -3.770810      3.726469
  C      -6.553118     -2.806474      3.385668
  O      -5.354781     -3.163934      3.098100
  C      -6.831143     -1.358176      3.206861
  F      -5.671482     -0.685778      2.992369
  S      -8.226934     -0.532580      3.178974
  C      -1.937738     -5.219486      5.633204
  C      -0.588977     -5.581271      5.898697
  C       0.116205     -5.095714      6.985495
  C      -0.531035     -4.215834      7.860371
  F       0.167924     -3.687380      8.887204
  C      -1.846238     -3.853554      7.683758
  C      -2.603304     -4.346740      6.595755
  C      -4.012439     -4.008148      6.502715
  O      -4.732438     -4.179757      5.474468
  C      -4.858277     -3.590313      7.679352
  F      -6.095953     -3.257141      7.240910
  S      -4.559198     -3.556978      9.268228
  H      -3.761112     -3.114768     -0.746834
  H      -3.727771     -0.758108     -1.445813
  H      -2.731514      0.451659      2.543074
  H      -8.245621     -7.109332      3.219370
  H     -10.363067     -6.430225      4.239904
  H      -8.920679     -2.415445      4.723912
  H      -0.075260     -6.239318      5.202466
  H       1.166141     -5.348763      7.136024
  H      -2.287658     -3.141612      8.374334
  N      -4.920179     -6.402709      4.728911
  H      -5.908029     -6.633405      4.815256
  H      -4.310396     -6.875466      5.393040
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.990130357333
  N      -3.285339     -4.082760      1.680034
  C      -2.876693     -4.954811      0.578938
  C      -2.539438     -6.286205      1.170115
  N      -3.592360     -6.629256      2.159625
  C      -4.803979     -7.035873      1.393528
  C      -6.091832     -6.877044      2.152548
  N      -6.114687     -5.584851      2.836260
  Mo     -4.117910     -4.789524      3.483620
  N      -2.544786     -5.737970      4.520667
  C      -2.038130     -7.009931      4.007037
  C      -3.043603     -7.666927      3.067964
  H      -1.816883     -7.698820      4.841165
  H      -1.079430     -6.857020      3.473881
  H      -3.870703     -8.138144      3.607190
  H      -2.535532     -8.436679      2.463820
  H      -6.918469     -6.935136      1.425441
  H      -6.225724     -7.711453      2.865142
  H      -4.853714     -6.380347      0.519800
  H      -4.670155     -8.059437      1.033518
  H      -2.012761     -4.542575      0.069416
  H      -3.681116     -5.047164     -0.183676
  H      -1.571654     -6.229950      1.686707
  H      -2.478260     -7.076492      0.405638
  C      -3.239949     -2.736828      1.336536
  C      -3.481962     -2.357138     -0.012772
  C      -3.482259     -1.036173     -0.417020
  C      -3.203365     -0.047507      0.532586
  F      -3.244287      1.240994      0.136458
  C      -2.917399     -0.347482      1.842839
  C      -2.917384     -1.694607      2.266514
  C      -2.561330     -2.069806      3.609595
  O      -2.920350     -3.206475      4.105628
  C      -1.707003     -1.256906      4.471062
  F      -1.639626     -1.773652      5.724571
  S      -0.826461      0.062978      4.128042
  C      -7.304627     -5.150385      3.318712
  C      -8.392909     -6.072413      3.494726
  C      -9.575040     -5.693915      4.098551
  C      -9.733638     -4.371423      4.539299
  F     -10.863241     -4.035683      5.192035
  C      -8.762074     -3.436278      4.365424
  C      -7.542342     -3.776872      3.727750
  C      -6.551114     -2.810623      3.378421
  O      -5.353152     -3.169765      3.092745
  C      -6.825031     -1.358708      3.214012
  F      -5.667646     -0.700913      2.950552
  S      -8.221113     -0.535903      3.183719
  C      -1.944023     -5.219083      5.634512
  C      -0.596451     -5.584533      5.912834
  C       0.100696     -5.101907      6.998168
  C      -0.544673     -4.223218      7.865058
  F       0.149043     -3.677620      8.886013
  C      -1.853608     -3.852500      7.671633
  C      -2.606520     -4.343293      6.572628
  C      -4.002629     -4.017563      6.506765
  O      -4.735367     -4.186658      5.470469
  C      -4.825298     -3.582850      7.700499
  F      -6.064710     -3.259834      7.258195
  S      -4.530848     -3.546815      9.290505
  H      -3.739399     -3.115100     -0.751535
  H      -3.722946     -0.762954     -1.443195
  H      -2.733067      0.468196      2.536512
  H      -8.294606     -7.097111      3.146616
  H     -10.367870     -6.418979      4.285016
  H      -8.899388     -2.428132      4.745467
  H      -0.080909     -6.249732      5.223978
  H       1.147420     -5.363591      7.159666
  H      -2.254568     -3.114294      8.364148
  N      -4.924026     -6.409397      4.721640
  H      -5.911725     -6.642000      4.803192
  H      -4.315512     -6.882584      5.386764
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991535288851
  N      -3.289476     -4.083441      1.676660
  C      -2.881210     -4.959105      0.578595
  C      -2.542576     -6.288248      1.173039
  N      -3.594022     -6.628925      2.159564
  C      -4.809605     -7.034002      1.397421
  C      -6.094335     -6.869570      2.161533
  N      -6.110826     -5.575910      2.843520
  Mo     -4.117725     -4.790388      3.483807
  N      -2.543762     -5.739044      4.518870
  C      -2.037763     -7.011188      4.005470
  C      -3.047515     -7.666457      3.069241
  H      -1.818467     -7.696303      4.843132
  H      -1.078132     -6.865794      3.469306
  H      -3.875317     -8.134776      3.610317
  H      -2.546026     -8.443151      2.468508
  H      -6.924121     -6.917431      1.437326
  H      -6.233580     -7.701057      2.874675
  H      -4.855529     -6.372593      0.524274
  H      -4.684706     -8.066858      1.024508
  H      -2.001779     -4.540581      0.058703
  H      -3.679044     -5.054276     -0.174597
  H      -1.578886     -6.234325      1.688978
  H      -2.484320     -7.079509      0.408620
  C      -3.241089     -2.738076      1.331902
  C      -3.478763     -2.357752     -0.017920
  C      -3.471156     -1.036849     -0.421628
  C      -3.199348     -0.047079      0.529326
  F      -3.241168      1.244366      0.142328
  C      -2.918093     -0.352086      1.839326
  C      -2.914861     -1.698855      2.264533
  C      -2.558815     -2.070906      3.604906
  O      -2.917783     -3.208651      4.104124
  C      -1.696440     -1.252450      4.463676
  F      -1.642410     -1.788737      5.718200
  S      -0.793055      0.072607      4.153100
  C      -7.295720     -5.140032      3.327996
  C      -8.377972     -6.064829      3.500551
  C      -9.561645     -5.698459      4.098281
  C      -9.728705     -4.377386      4.545472
  F     -10.873105     -4.052158      5.184954
  C      -8.751062     -3.427811      4.371983
  C      -7.536130     -3.772907      3.734166
  C      -6.554739     -2.810826      3.385532
  O      -5.356486     -3.168353      3.096961
  C      -6.835097     -1.363450      3.203999
  F      -5.676659     -0.692373      2.980250
  S      -8.231204     -0.539442      3.175632
  C      -1.940558     -5.219401      5.631917
  C      -0.590757     -5.579374      5.900033
  C       0.110620     -5.092208      6.986076
  C      -0.538159     -4.214714      7.858506
  F       0.157650     -3.679434      8.883671
  C      -1.852323     -3.854213      7.677364
  C      -2.607257     -4.349659      6.587741
  C      -4.014892     -4.017613      6.503493
  O      -4.738193     -4.189556      5.471060
  C      -4.855276     -3.597786      7.686300
  F      -6.089935     -3.265402      7.239147
  S      -4.559948     -3.550702      9.275569
  H      -3.735903     -3.114216     -0.755362
  H      -3.709565     -0.759774     -1.449047
  H      -2.735459      0.456826      2.540471
  H      -8.262526     -7.096676      3.178741
  H     -10.351262     -6.430421      4.274181
  H      -8.911252     -2.415410      4.731395
  H      -0.075397     -6.240266      5.207565
  H       1.160295     -5.344667      7.140002
  H      -2.283082     -3.136662      8.370408
  N      -4.921851     -6.408318      4.725321
  H      -5.909840     -6.639321      4.810308
  H      -4.312352     -6.881017      5.389929
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991618938009
  N      -3.288051     -4.081648      1.679786
  C      -2.881807     -4.957578      0.581116
  C      -2.540125     -6.288078      1.171459
  N      -3.593491     -6.631623      2.162196
  C      -4.807245     -7.039024      1.398704
  C      -6.093646     -6.877626      2.160087
  N      -6.114293     -5.582231      2.840652
  Mo     -4.116486     -4.787932      3.486306
  N      -2.543054     -5.739021      4.520576
  C      -2.038525     -7.014900      4.005246
  C      -3.045143     -7.670375      3.069483
  H      -1.818468     -7.701496      4.837058
  H      -1.084289     -6.862923      3.473888
  H      -3.865987     -8.147025      3.611395
  H      -2.535698     -8.437963      2.463654
  H      -6.921040     -6.931392      1.433543
  H      -6.236419     -7.706037      2.876438
  H      -4.856060     -6.381686      0.522960
  H      -4.675378     -8.071139      1.032134
  H      -2.009953     -4.535608      0.057746
  H      -3.684137     -5.055654     -0.169477
  H      -1.570558     -6.229081      1.676849
  H      -2.485792     -7.081898      0.409145
  C      -3.241672     -2.736588      1.333419
  C      -3.479709     -2.358806     -0.016167
  C      -3.475827     -1.038006     -0.419990
  C      -3.205106     -0.048136      0.531463
  F      -3.249501      1.243399      0.144963
  C      -2.920553     -0.351336      1.841596
  C      -2.915878     -1.698030      2.266640
  C      -2.556420     -2.069034      3.605303
  O      -2.914615     -3.206883      4.106155
  C      -1.694433     -1.244912      4.458087
  F      -1.627846     -1.762895      5.717643
  S      -0.806739      0.079961      4.119051
  C      -7.301746     -5.146347      3.322060
  C      -8.385489     -6.068115      3.497035
  C      -9.567912     -5.696643      4.095102
  C      -9.733635     -4.374296      4.538845
  F     -10.875571     -4.047481      5.181246
  C      -8.755296     -3.428240      4.368813
  C      -7.539672     -3.772685      3.733306
  C      -6.551288     -2.806864      3.384471
  O      -5.353477     -3.165144      3.096438
  C      -6.827515     -1.357414      3.213493
  F      -5.667065     -0.689522      2.989827
  S      -8.222393     -0.530938      3.189799
  C      -1.939450     -5.221276      5.634536
  C      -0.590941     -5.583384      5.903631
  C       0.110021     -5.097256      6.990855
  C      -0.538288     -4.218518      7.862789
  F       0.158069     -3.684753      8.889403
  C      -1.851658     -3.854673      7.680822
  C      -2.606045     -4.347712      6.590775
  C      -4.011792     -4.012660      6.502164
  O      -4.731859     -4.182885      5.473995
  C      -4.854127     -3.589981      7.680032
  F      -6.092680     -3.259294      7.240430
  S      -4.555634     -3.556682      9.268468
  H      -3.731404     -3.116960     -0.753359
  H      -3.710333     -0.761345     -1.449085
  H      -2.737569      0.457895      2.542268
  H      -8.284280     -7.093120      3.149052
  H     -10.357574     -6.427867      4.275703
  H      -8.905174     -2.420174      4.744087
  H      -0.075571     -6.244347      5.211530
  H       1.159062     -5.350927      7.145806
  H      -2.284320     -3.137372      8.371837
  N      -4.920798     -6.406651      4.726645
  H      -5.908642     -6.638454      4.811108
  H      -4.311458     -6.880119      5.390868
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991705036962
  N      -3.288819     -4.082210      1.678207
  C      -2.881902     -4.958200      0.579968
  C      -2.540678     -6.288093      1.171674
  N      -3.593784     -6.631395      2.161049
  C      -4.808010     -7.038779      1.398296
  C      -6.093646     -6.876361      2.160838
  N      -6.113081     -5.580627      2.840808
  Mo     -4.117322     -4.789250      3.484989
  N      -2.543290     -5.738726      4.519448
  C      -2.037882     -7.013188      4.004958
  C      -3.045733     -7.669220      3.069382
  H      -1.817767     -7.698806      4.839713
  H      -1.081215     -6.863631      3.471611
  H      -3.868461     -8.143733      3.611438
  H      -2.539406     -8.440314      2.465442
  H      -6.922064     -6.929487      1.435369
  H      -6.235436     -7.705284      2.877277
  H      -4.856561     -6.381264      0.523707
  H      -4.678760     -8.067419      1.030928
  H      -2.013173     -4.539612      0.060247
  H      -3.685402     -5.055851     -0.174028
  H      -1.571807     -6.229805      1.681103
  H      -2.484606     -7.080855      0.408948
  C      -3.241893     -2.737041      1.332399
  C      -3.477183     -2.358466     -0.017755
  C      -3.472377     -1.037631     -0.421544
  C      -3.204297     -0.047417      0.530261
  F      -3.248871      1.244219      0.143554
  C      -2.922207     -0.350890      1.840744
  C      -2.916174     -1.697904      2.265660
  C      -2.557778     -2.069470      3.605781
  O      -2.916357     -3.207186      4.105132
  C      -1.696353     -1.249458      4.462794
  F      -1.637245     -1.774928      5.720034
  S      -0.801316      0.074491      4.136962
  C      -7.299628     -5.144553      3.323267
  C      -8.382880     -6.066966      3.497564
  C      -9.565883     -5.696748      4.095996
  C      -9.731127     -4.375212      4.542862
  F     -10.874581     -4.048672      5.183248
  C      -8.753524     -3.428023      4.370579
  C      -7.538123     -3.772964      3.734379
  C      -6.552493     -2.807783      3.384250
  O      -5.354642     -3.165744      3.095579
  C      -6.829841     -1.358767      3.212400
  F      -5.669697     -0.690327      2.988623
  S      -8.224728     -0.532298      3.190236
  C      -1.939983     -5.220220      5.633078
  C      -0.590893     -5.581749      5.902168
  C       0.109856     -5.094834      6.988911
  C      -0.538613     -4.215887      7.860411
  F       0.157511     -3.679555      8.885419
  C      -1.852318     -3.852805      7.677642
  C      -2.606693     -4.347324      6.587654
  C      -4.012912     -4.014625      6.502434
  O      -4.734395     -4.185341      5.472337
  C      -4.853431     -3.591868      7.682976
  F      -6.090600     -3.260957      7.240314
  S      -4.555554     -3.553804      9.271574
  H      -3.725638     -3.116379     -0.756626
  H      -3.702002     -0.761712     -1.451477
  H      -2.741291      0.458529      2.541660
  H      -8.279956     -7.092517      3.152100
  H     -10.355631     -6.427938      4.275149
  H      -8.904871     -2.419401      4.743928
  H      -0.075756     -6.244778      5.211721
  H       1.159051     -5.348368      7.144078
  H      -2.281577     -3.133501      8.369509
  N      -4.921688     -6.407842      4.725271
  H      -5.909648     -6.639471      4.809648
  H      -4.312415     -6.881215      5.389651
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991734557748
  N      -3.289207     -4.082199      1.677208
  C      -2.882229     -4.958302      0.579224
  C      -2.540711     -6.287882      1.171412
  N      -3.594031     -6.631596      2.160807
  C      -4.807864     -7.040173      1.398407
  C      -6.093184     -6.877847      2.161273
  N      -6.112923     -5.580998      2.839746
  Mo     -4.118094     -4.789924      3.483982
  N      -2.543694     -5.738005      4.518879
  C      -2.037784     -7.011873      4.005265
  C      -3.046024     -7.668737      3.069746
  H      -1.817349     -7.697270      4.841634
  H      -1.079383     -6.862715      3.471250
  H      -3.868991     -8.143458      3.611986
  H      -2.539676     -8.440270      2.466409
  H      -6.921920     -6.933771      1.436428
  H      -6.234009     -7.705590      2.878388
  H      -4.857801     -6.383193      0.522072
  H      -4.677230     -8.074192      1.029954
  H      -2.006519     -4.536510      0.054779
  H      -3.681895     -5.055816     -0.171230
  H      -1.573984     -6.228943      1.680761
  H      -2.483622     -7.081013      0.408420
  C      -3.242597     -2.737037      1.331456
  C      -3.475123     -2.358337     -0.019246
  C      -3.470661     -1.037512     -0.423132
  C      -3.205257     -0.046571      0.528613
  F      -3.250177      1.245155      0.141928
  C      -2.925723     -0.350031      1.839601
  C      -2.917583     -1.697208      2.264915
  C      -2.559554     -2.068573      3.606691
  O      -2.918388     -3.206187      4.104286
  C      -1.700249     -1.252378      4.468108
  F      -1.646007     -1.779573      5.724182
  S      -0.803627      0.070441      4.145988
  C      -7.299873     -5.144724      3.322573
  C      -8.384234     -6.066396      3.497122
  C      -9.567401     -5.694611      4.095528
  C      -9.729658     -4.374360      4.545753
  F     -10.872360     -4.045972      5.185766
  C      -8.753419     -3.428702      4.370877
  C      -7.537691     -3.773220      3.733989
  C      -6.552537     -2.807782      3.382303
  O      -5.354749     -3.165811      3.093515
  C      -6.829568     -1.358297      3.213729
  F      -5.669540     -0.690197      2.988836
  S      -8.223789     -0.531095      3.194633
  C      -1.940946     -5.219262      5.632647
  C      -0.591795     -5.581391      5.902638
  C       0.108309     -5.094630      6.988777
  C      -0.539263     -4.215475      7.858860
  F       0.156466     -3.676504      8.882738
  C      -1.852272     -3.851900      7.674277
  C      -2.606631     -4.347021      6.583893
  C      -4.011398     -4.015465      6.503261
  O      -4.735031     -4.185984      5.471078
  C      -4.849012     -3.591730      7.687248
  F      -6.085817     -3.261320      7.243988
  S      -4.550656     -3.552697      9.275894
  H      -3.721016     -3.116355     -0.759307
  H      -3.696877     -0.762473     -1.453465
  H      -2.746975      0.459436      2.541162
  H      -8.282771     -7.091615      3.150861
  H     -10.358157     -6.424483      4.274218
  H      -8.902212     -2.419928      4.744986
  H      -0.077082     -6.247062      5.214231
  H       1.157277     -5.349137      7.144804
  H      -2.276656     -3.129772      8.366975
  N      -4.922692     -6.408658      4.723681
  H      -5.910731     -6.640553      4.807460
  H      -4.313623     -6.882180      5.388188
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991864182734
  N      -3.289268     -4.081592      1.677185
  C      -2.882937     -4.958756      0.579932
  C      -2.540466     -6.288044      1.171962
  N      -3.593696     -6.632048      2.161283
  C      -4.807456     -7.041456      1.399314
  C      -6.092480     -6.879116      2.162609
  N      -6.112370     -5.580949      2.839582
  Mo     -4.117666     -4.789986      3.484308
  N      -2.543390     -5.738370      4.518979
  C      -2.037763     -7.012965      4.005225
  C      -3.045955     -7.669547      3.069849
  H      -1.817611     -7.698296      4.840922
  H      -1.080001     -6.863553      3.472113
  H      -3.867738     -8.145756      3.612197
  H      -2.538118     -8.439653      2.465920
  H      -6.921302     -6.936339      1.437893
  H      -6.235144     -7.705240      2.881505
  H      -4.858128     -6.385622      0.522550
  H      -4.676361     -8.073773      1.031749
  H      -2.010773     -4.537201      0.055574
  H      -3.684670     -5.057422     -0.170686
  H      -1.572362     -6.227827      1.679808
  H      -2.484222     -7.081478      0.409410
  C      -3.242775     -2.736651      1.330739
  C      -3.472652     -2.358536     -0.020474
  C      -3.467903     -1.037697     -0.424217
  C      -3.205488     -0.046613      0.528261
  F      -3.252357      1.245311      0.142760
  C      -2.927835     -0.349763      1.839720
  C      -2.917923     -1.697079      2.264912
  C      -2.559925     -2.067670      3.606004
  O      -2.917858     -3.205649      4.104907
  C      -1.700130     -1.247306      4.463851
  F      -1.644316     -1.769850      5.722522
  S      -0.805526      0.076144      4.135541
  C      -7.299532     -5.144476      3.322188
  C      -8.384133     -6.065477      3.496703
  C      -9.567236     -5.693599      4.093932
  C      -9.728942     -4.374154      4.546019
  F     -10.871583     -4.046573      5.186808
  C      -8.752243     -3.428221      4.371157
  C      -7.536624     -3.772736      3.734653
  C      -6.551764     -2.806993      3.382501
  O      -5.354044     -3.164983      3.093409
  C      -6.829003     -1.357614      3.214778
  F      -5.668854     -0.687428      2.997066
  S      -8.222650     -0.529443      3.198447
  C      -1.940533     -5.220234      5.633244
  C      -0.591591     -5.582744      5.902204
  C       0.108970     -5.095945      6.988852
  C      -0.538496     -4.216499      7.859200
  F       0.157861     -3.678941      8.883591
  C      -1.851582     -3.852869      7.675788
  C      -2.606304     -4.348087      6.586731
  C      -4.012355     -4.015275      6.503284
  O      -4.734102     -4.185682      5.471520
  C      -4.852910     -3.593441      7.685420
  F      -6.089601     -3.261758      7.243203
  S      -4.553479     -3.555310      9.273782
  H      -3.718279     -3.116303     -0.760323
  H      -3.694545     -0.762174     -1.454694
  H      -2.750560      0.459457      2.541974
  H      -8.284321     -7.089824      3.147117
  H     -10.358315     -6.423592      4.271495
  H      -8.901355     -2.419141      4.744291
  H      -0.077366     -6.249269      5.214383
  H       1.158030     -5.350041      7.144405
  H      -2.279858     -3.133224      8.368034
  N      -4.922157     -6.408875      4.723622
  H      -5.910282     -6.640844      4.807450
  H      -4.313141     -6.882750      5.387961
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992073399306
  N      -3.290012     -4.080087      1.675631
  C      -2.885341     -4.959924      0.580398
  C      -2.540201     -6.288162      1.172548
  N      -3.593143     -6.633345      2.161572
  C      -4.806571     -7.046058      1.401573
  C      -6.090087     -6.883657      2.167048
  N      -6.110252     -5.580935      2.838406
  Mo     -4.117084     -4.791511      3.483757
  N      -2.542458     -5.738978      4.517917
  C      -2.036987     -7.014336      4.004681
  C      -3.046064     -7.671017      3.069833
  H      -1.817220     -7.698525      4.839909
  H      -1.080351     -6.865804      3.473334
  H      -3.865338     -8.150385      3.612606
  H      -2.535573     -8.438894      2.465270
  H      -6.919926     -6.947147      1.443818
  H      -6.235852     -7.704733      2.891419
  H      -4.860930     -6.394007      0.522723
  H      -4.673621     -8.076298      1.036039
  H      -2.019135     -4.538310      0.054274
  H      -3.690548     -5.061252     -0.169446
  H      -1.570306     -6.224423      1.678106
  H      -2.484629     -7.082210      0.410750
  C      -3.244115     -2.735613      1.327853
  C      -3.463770     -2.358355     -0.024988
  C      -3.458644     -1.037358     -0.428060
  C      -3.207935     -0.044888      0.526331
  F      -3.259061      1.247705      0.143956
  C      -2.937510     -0.348420      1.839208
  C      -2.920263     -1.696265      2.264437
  C      -2.562797     -2.064535      3.605151
  O      -2.918596     -3.203662      4.105335
  C      -1.703817     -1.238288      4.458830
  F      -1.650255     -1.752376      5.722214
  S      -0.811320      0.085182      4.121499
  C      -7.298037     -5.143914      3.321430
  C      -8.383926     -6.062715      3.495975
  C      -9.567650     -5.689389      4.090408
  C      -9.725941     -4.372170      4.549644
  F     -10.868816     -4.044690      5.190648
  C      -8.747973     -3.426744      4.373814
  C      -7.533093     -3.771745      3.736736
  C      -6.549610     -2.805146      3.381479
  O      -5.352218     -3.163182      3.091203
  C      -6.826865     -1.355530      3.219127
  F      -5.665980     -0.682058      3.015605
  S      -8.218477     -0.523592      3.213147
  C      -1.939710     -5.222212      5.633480
  C      -0.591208     -5.586328      5.901852
  C       0.109123     -5.098994      6.989681
  C      -0.538313     -4.217423      7.859342
  F       0.158251     -3.679088      8.883284
  C      -1.851667     -3.852699      7.675286
  C      -2.606486     -4.349950      6.587898
  C      -4.013456     -4.017151      6.502921
  O      -4.732036     -4.186800      5.471058
  C      -4.857809     -3.598259      7.683640
  F      -6.093536     -3.263901      7.242211
  S      -4.556058     -3.560496      9.271420
  H      -3.705892     -3.115474     -0.765784
  H      -3.682081     -0.761291     -1.459466
  H      -2.765888      0.459316      2.544756
  H      -8.288034     -7.085311      3.140092
  H     -10.360470     -6.418564      4.264331
  H      -8.897261     -2.415668      4.741505
  H      -0.078225     -6.258542      5.218874
  H       1.157977     -5.353287      7.146060
  H      -2.282910     -3.134732      8.366984
  N      -4.921267     -6.411133      4.721314
  H      -5.909729     -6.643498      4.804850
  H      -4.312465     -6.886182      5.385173
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992198734592
  N      -3.291074     -4.078535      1.673412
  C      -2.887543     -4.960955      0.580323
  C      -2.540267     -6.288305      1.172628
  N      -3.592671     -6.634427      2.161069
  C      -4.805947     -7.050123      1.403349
  C      -6.087662     -6.887550      2.171549
  N      -6.107769     -5.580590      2.837210
  Mo     -4.116821     -4.793316      3.482499
  N      -2.541803     -5.739411      4.516337
  C      -2.036205     -7.014928      4.003846
  C      -3.046064     -7.672081      3.069082
  H      -1.816367     -7.698450      4.838931
  H      -1.080005     -6.867387      3.473485
  H      -3.864078     -8.153374      3.611898
  H      -2.533205     -8.438143      2.464214
  H      -6.918876     -6.957386      1.450269
  H      -6.234971     -7.704023      2.900787
  H      -4.864329     -6.401477      0.522298
  H      -4.671138     -8.080271      1.039245
  H      -2.023801     -4.538367      0.051804
  H      -3.694202     -5.064286     -0.168175
  H      -1.570199     -6.221654      1.677457
  H      -2.484703     -7.082730      0.411053
  C      -3.245771     -2.734451      1.324523
  C      -3.455402     -2.357554     -0.029362
  C      -3.450005     -1.036279     -0.431408
  C      -3.210917     -0.041652      0.524095
  F      -3.265679      1.252025      0.146619
  C      -2.948080     -0.348061      1.838006
  C      -2.923143     -1.696020      2.264404
  C      -2.566335     -2.060798      3.604887
  O      -2.920563     -3.201450      4.105013
  C      -1.708954     -1.232580      4.457931
  F      -1.660115     -1.741443      5.724058
  S      -0.816147      0.089727      4.116669
  C      -7.295962     -5.143200      3.321422
  C      -8.383190     -6.060348      3.496395
  C      -9.567424     -5.685462      4.089085
  C      -9.722853     -4.369541      4.552913
  F     -10.866089     -4.040969      5.192459
  C      -8.743964     -3.425518      4.377089
  C      -7.529712     -3.770957      3.738544
  C      -6.547835     -2.803696      3.379970
  O      -5.350763     -3.161864      3.088645
  C      -6.825283     -1.353889      3.221699
  F      -5.663922     -0.679042      3.025700
  S      -8.215296     -0.519120      3.224114
  C      -1.939191     -5.223912      5.632968
  C      -0.591123     -5.590249      5.902219
  C       0.107837     -5.102334      6.991088
  C      -0.539490     -4.218531      7.858953
  F       0.156372     -3.677519      8.881800
  C      -1.852096     -3.851720      7.672251
  C      -2.606786     -4.351092      6.585600
  C      -4.013880     -4.019422      6.502371
  O      -4.730817     -4.188507      5.469628
  C      -4.858956     -3.601138      7.683813
  F      -6.093398     -3.264375      7.241710
  S      -4.555910     -3.561269      9.271214
  H      -3.694922     -3.114394     -0.770891
  H      -3.670732     -0.759283     -1.463292
  H      -2.780535      0.455536      2.549495
  H      -8.289225     -7.082269      3.138210
  H     -10.361631     -6.413664      4.260793
  H      -8.893928     -2.412028      4.737787
  H      -0.079075     -6.268775      5.224947
  H       1.156064     -5.357724      7.149986
  H      -2.281389     -3.132447      8.364030
  N      -4.920468     -6.413801      4.718224
  H      -5.909263     -6.646704      4.801312
  H      -4.311805     -6.889880      5.381649
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992278755377
  N      -3.291377     -4.077873      1.672952
  C      -2.887829     -4.960680      0.580249
  C      -2.540611     -6.288273      1.172102
  N      -3.592580     -6.634436      2.160391
  C      -4.806034     -7.050202      1.403295
  C      -6.087161     -6.887568      2.172586
  N      -6.106969     -5.580062      2.836999
  Mo     -4.116652     -4.793850      3.482113
  N      -2.541819     -5.739836      4.515967
  C      -2.036203     -7.015022      4.003583
  C      -3.045950     -7.672211      3.068102
  H      -1.816006     -7.699211      4.838351
  H      -1.079708     -6.867638      3.472934
  H      -3.865120     -8.152478      3.610291
  H      -2.532755     -8.437967      2.463138
  H      -6.918898     -6.958594      1.451943
  H      -6.233787     -7.703491      2.902390
  H      -4.865587     -6.401938      0.521865
  H      -4.670541     -8.081233      1.039568
  H      -2.022837     -4.537139      0.051740
  H      -3.693606     -5.063374     -0.168252
  H      -1.571548     -6.221659      1.678225
  H      -2.484786     -7.082315      0.410038
  C      -3.246345     -2.733837      1.324066
  C      -3.454540     -2.356820     -0.030023
  C      -3.449791     -1.035361     -0.431709
  C      -3.211831     -0.040868      0.524146
  F      -3.266754      1.252296      0.146010
  C      -2.949757     -0.347350      1.838078
  C      -2.924353     -1.695323      2.264452
  C      -2.567908     -2.060043      3.605298
  O      -2.921511     -3.200901      4.105063
  C      -1.710734     -1.232545      4.458650
  F      -1.662179     -1.741178      5.724451
  S      -0.817413      0.088980      4.117553
  C      -7.294831     -5.142994      3.321853
  C      -8.381900     -6.060344      3.497048
  C      -9.566029     -5.685798      4.090763
  C      -9.722697     -4.368780      4.552078
  F     -10.866405     -4.039819      5.190360
  C      -8.743514     -3.425133      4.377825
  C      -7.529372     -3.770725      3.738409
  C      -6.547463     -2.803424      3.379736
  O      -5.350479     -3.161803      3.088418
  C      -6.824780     -1.353598      3.221113
  F      -5.663466     -0.679968      3.021419
  S      -8.214963     -0.519101      3.222862
  C      -1.939179     -5.224825      5.632835
  C      -0.591352     -5.592260      5.903443
  C       0.106568     -5.104506      6.992803
  C      -0.540920     -4.220219      7.859766
  F       0.154080     -3.678492      8.882749
  C      -1.852615     -3.851904      7.670995
  C      -2.607052     -4.351424      6.583800
  C      -4.013785     -4.020108      6.502032
  O      -4.730783     -4.189193      5.469019
  C      -4.857396     -3.599502      7.684072
  F      -6.091288     -3.262248      7.240378
  S      -4.555488     -3.557138      9.271595
  H      -3.695183     -3.113575     -0.771413
  H      -3.672116     -0.758046     -1.463136
  H      -2.780633      0.455913      2.549750
  H      -8.286174     -7.082970      3.141669
  H     -10.359231     -6.414519      4.264566
  H      -8.893305     -2.411687      4.738667
  H      -0.078995     -6.271530      5.227177
  H       1.154276     -5.360968      7.153449
  H      -2.279645     -3.131211      8.363001
  N      -4.919906     -6.414711      4.717313
  H      -5.908782     -6.647840      4.800270
  H      -4.311165     -6.890958      5.380618
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992486779111
  N      -3.292961     -4.074413      1.671330
  C      -2.889372     -4.959012      0.580316
  C      -2.541602     -6.287892      1.169818
  N      -3.592530     -6.634715      2.158012
  C      -4.806727     -7.050860      1.403389
  C      -6.085664     -6.887667      2.176989
  N      -6.104400     -5.577612      2.835568
  Mo     -4.115970     -4.795327      3.480836
  N      -2.542281     -5.741515      4.514742
  C      -2.036811     -7.016189      4.002475
  C      -3.045855     -7.673157      3.064295
  H      -1.815158     -7.703362      4.835369
  H      -1.079490     -6.869482      3.470606
  H      -3.868796     -8.150144      3.604322
  H      -2.531554     -8.437464      2.458483
  H      -6.919238     -6.963261      1.458561
  H      -6.229927     -7.701029      2.909535
  H      -4.870317     -6.404161      0.520656
  H      -4.668316     -8.084381      1.041586
  H      -2.021729     -4.532475      0.051079
  H      -3.692912     -5.060057     -0.168059
  H      -1.575572     -6.221251      1.680034
  H      -2.484989     -7.080190      0.405751
  C      -3.249138     -2.730672      1.322245
  C      -3.452287     -2.353555     -0.032825
  C      -3.449621     -1.031380     -0.433237
  C      -3.216678     -0.037825      0.524878
  F      -3.273666      1.253541      0.143226
  C      -2.955712     -0.343720      1.838707
  C      -2.929800     -1.691712      2.264429
  C      -2.574101     -2.057235      3.606970
  O      -2.925017     -3.198525      4.105394
  C      -1.715644     -1.232992      4.461033
  F      -1.667126     -1.743388      5.724560
  S      -0.819424      0.085964      4.122169
  C      -7.290537     -5.141922      3.322076
  C      -8.376218     -6.060761      3.498473
  C      -9.559357     -5.688275      4.096419
  C      -9.721066     -4.367904      4.549078
  F     -10.862662     -4.041256      5.191613
  C      -8.742849     -3.423600      4.378274
  C      -7.529116     -3.768817      3.735243
  C      -6.546069     -2.801327      3.378220
  O      -5.349409     -3.160778      3.087417
  C      -6.822348     -1.351503      3.217743
  F      -5.661539     -0.682006      3.005032
  S      -8.213470     -0.518757      3.215639
  C      -1.939238     -5.228766      5.632703
  C      -0.592521     -5.600780      5.908405
  C       0.101902     -5.113989      7.000159
  C      -0.546225     -4.227323      7.863602
  F       0.145621     -3.685770      8.888822
  C      -1.854498     -3.853328      7.667286
  C      -2.608127     -4.352966      6.578830
  C      -4.014745     -4.020649      6.500225
  O      -4.730895     -4.190314      5.466499
  C      -4.853582     -3.589059      7.682738
  F      -6.085205     -3.249102      7.232399
  S      -4.556043     -3.536434      9.270483
  H      -3.692361     -3.110749     -0.774256
  H      -3.671922     -0.753151     -1.464278
  H      -2.782944      0.458765      2.550681
  H      -8.273653     -7.085932      3.154066
  H     -10.347121     -6.419937      4.280773
  H      -8.890334     -2.412820      4.747225
  H      -0.078824     -6.281250      5.234477
  H       1.147644     -5.374581      7.166823
  H      -2.277345     -3.129695      8.359601
  N      -4.917312     -6.417630      4.714129
  H      -5.906571     -6.651543      4.797009
  H      -4.308127     -6.894387      5.377039
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992598645537
  N      -3.294256     -4.071910      1.670257
  C      -2.890587     -4.957619      0.580348
  C      -2.541335     -6.287390      1.168139
  N      -3.592532     -6.635358      2.156972
  C      -4.807237     -7.052270      1.404190
  C      -6.084709     -6.888268      2.180696
  N      -6.102690     -5.575891      2.834476
  Mo     -4.115272     -4.796312      3.480251
  N      -2.542389     -5.742796      4.514052
  C      -2.037163     -7.017711      4.001811
  C      -3.046131     -7.674256      3.062445
  H      -1.814910     -7.706243      4.833496
  H      -1.079790     -6.872219      3.469317
  H      -3.870255     -8.150237      3.601734
  H      -2.531771     -8.438028      2.456062
  H      -6.919457     -6.967122      1.463720
  H      -6.227505     -7.699505      2.915707
  H      -4.872864     -6.406711      0.520731
  H      -4.667298     -8.086150      1.043555
  H      -2.023901     -4.530381      0.049239
  H      -3.694430     -5.059196     -0.167412
  H      -1.576133     -6.220353      1.679638
  H      -2.484414     -7.078563      0.402943
  C      -3.251361     -2.728397      1.321089
  C      -3.451547     -2.351148     -0.034635
  C      -3.448975     -1.028508     -0.434176
  C      -3.219823     -0.035476      0.525818
  F      -3.279468      1.255658      0.143454
  C      -2.960103     -0.341579      1.839561
  C      -2.933906     -1.689431      2.264672
  C      -2.578201     -2.055257      3.607389
  O      -2.926968     -3.197082      4.105744
  C      -1.717578     -1.231288      4.460035
  F      -1.667697     -1.742235      5.722845
  S      -0.820290      0.086590      4.120379
  C      -7.287857     -5.140745      3.321629
  C      -8.372857     -6.060546      3.498934
  C      -9.555107     -5.689490      4.099060
  C      -9.719687     -4.367990      4.547372
  F     -10.860229     -4.043049      5.192737
  C      -8.742281     -3.422627      4.377391
  C      -7.528559     -3.767067      3.732649
  C      -6.544843     -2.799639      3.377119
  O      -5.348379     -3.159886      3.086725
  C      -6.820530     -1.349971      3.215234
  F      -5.660528     -0.681052      2.998441
  S      -8.212519     -0.518940      3.211308
  C      -1.938920     -5.231754      5.632969
  C      -0.592903     -5.606465      5.911214
  C       0.099863     -5.120365      7.004745
  C      -0.548617     -4.231859      7.866129
  F       0.141259     -3.692933      8.894266
  C      -1.855390     -3.855311      7.666161
  C      -2.608655     -4.355174      6.577830
  C      -4.015846     -4.020061      6.499127
  O      -4.730644     -4.190488      5.464952
  C      -4.852997     -3.581483      7.680733
  F      -6.082920     -3.238736      7.226486
  S      -4.557446     -3.522094      9.268311
  H      -3.688128     -3.108704     -0.776501
  H      -3.667796     -0.749657     -1.465834
  H      -2.788426      0.460061      2.552762
  H      -8.267212     -7.087160      3.160472
  H     -10.339576     -6.423012      4.289726
  H      -8.887692     -2.414269      4.753717
  H      -0.078361     -6.286657      5.237686
  H       1.144681     -5.382850      7.174042
  H      -2.280437     -3.132918      8.358421
  N      -4.915004     -6.419487      4.712493
  H      -5.904568     -6.653873      4.795698
  H      -4.305392     -6.896518      5.375162
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992745395886
  N      -3.296284     -4.068020      1.668774
  C      -2.892115     -4.955240      0.580512
  C      -2.539507     -6.286519      1.165478
  N      -3.592351     -6.637001      2.155977
  C      -4.807822     -7.055412      1.405994
  C      -6.083246     -6.889683      2.186717
  N      -6.100101     -5.573382      2.832357
  Mo     -4.113969     -4.797845      3.479611
  N      -2.542228     -5.744860      4.513045
  C      -2.037288     -7.020918      4.000584
  C      -3.046437     -7.676545      3.060280
  H      -1.814604     -7.710746      4.830680
  H      -1.080406     -6.877829      3.467419
  H      -3.870443     -8.152781      3.599470
  H      -2.532768     -8.439940      2.452970
  H      -6.919557     -6.973339      1.471764
  H      -6.223542     -7.697639      2.925816
  H      -4.875305     -6.411426      0.521708
  H      -4.666158     -8.088417      1.046841
  H      -2.029796     -4.528610      0.044816
  H      -3.698451     -5.060002     -0.165498
  H      -1.574143     -6.218545      1.677067
  H      -2.482508     -7.076199      0.398925
  C      -3.254892     -2.724866      1.319610
  C      -3.452461     -2.347377     -0.036808
  C      -3.447774     -1.024111     -0.435356
  C      -3.223116     -0.032022      0.527548
  F      -3.286074      1.259641      0.145262
  C      -2.966424     -0.338500      1.841411
  C      -2.940750     -1.685972      2.265309
  C      -2.584327     -2.052518      3.607526
  O      -2.929587     -3.195233      4.106345
  C      -1.719456     -1.227741      4.456802
  F      -1.666235     -1.739421      5.719069
  S      -0.821747      0.089143      4.114522
  C      -7.284366     -5.138353      3.319946
  C      -8.368801     -6.059604      3.498628
  C      -9.549734     -5.690442      4.101136
  C      -9.717497     -4.368721      4.545799
  F     -10.854610     -4.047477      5.199836
  C      -8.741581     -3.421220      4.374524
  C      -7.527581     -3.763969      3.728017
  C      -6.542746     -2.797000      3.375618
  O      -5.346559     -3.158524      3.085835
  C      -6.817481     -1.347600      3.211919
  F      -5.659271     -0.677594      2.991667
  S      -8.211019     -0.519427      3.205999
  C      -1.937938     -5.236560      5.633600
  C      -0.593015     -5.615038      5.915159
  C       0.097799     -5.129920      7.011715
  C      -0.550986     -4.237746      7.869955
  F       0.136269     -3.704765      8.903184
  C      -1.856409     -3.858130      7.665990
  C      -2.609306     -4.358435      6.578351
  C      -4.018008     -4.018193      6.497634
  O      -4.730055     -4.190121      5.462710
  C      -4.853650     -3.569188      7.676842
  F      -6.081371     -3.222169      7.218237
  S      -4.559909     -3.500785      9.263914
  H      -3.683293     -3.105135     -0.779440
  H      -3.661045     -0.744610     -1.467981
  H      -2.800351      0.462298      2.556861
  H      -8.261007     -7.087774      3.166321
  H     -10.330645     -6.425990      4.298562
  H      -8.884236     -2.416267      4.761012
  H      -0.077301     -6.293947      5.241218
  H       1.141637     -5.394353      7.183824
  H      -2.288819     -3.139458      8.357233
  N      -4.910987     -6.422281      4.710402
  H      -5.901061     -6.657419      4.794343
  H      -4.300640     -6.899620      5.372790
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992511708538
  N      -3.296966     -4.067014      1.668439
  C      -2.892379     -4.954574      0.580625
  C      -2.538180     -6.286420      1.164735
  N      -3.592091     -6.638013      2.156184
  C      -4.807841     -7.057066      1.407124
  C      -6.082755     -6.890432      2.189123
  N      -6.099215     -5.572718      2.831476
  Mo     -4.113230     -4.798589      3.479646
  N      -2.541559     -5.745544      4.512675
  C      -2.036536     -7.022369      4.000003
  C      -3.046107     -7.677621      3.060109
  H      -1.814123     -7.711710      4.830138
  H      -1.080148     -6.880409      3.466819
  H      -3.868872     -8.154816      3.600108
  H      -2.533691     -8.441598      2.452581
  H      -6.919390     -6.975542      1.474710
  H      -6.221527     -7.697531      2.929602
  H      -4.874869     -6.413345      0.522776
  H      -4.665937     -8.089021      1.048284
  H      -2.032954     -4.529427      0.042404
  H      -3.700746     -5.061899     -0.164192
  H      -1.571929     -6.218057      1.675199
  H      -2.481254     -7.075704      0.397905
  C      -3.256165     -2.723984      1.319354
  C      -3.455093     -2.346288     -0.036696
  C      -3.448242     -1.022854     -0.435131
  C      -3.222929     -0.030929      0.528145
  F      -3.284990      1.261815      0.147699
  C      -2.967843     -0.338365      1.842149
  C      -2.943537     -1.685400      2.265956
  C      -2.586094     -2.051985      3.607309
  O      -2.930157     -3.195120      4.106525
  C      -1.719554     -1.226513      4.455240
  F      -1.664413     -1.738452      5.717626
  S      -0.822984      0.090669      4.111317
  C      -7.283793     -5.137048      3.318912
  C      -8.368543     -6.058598      3.498009
  C      -9.549167     -5.689653      4.100308
  C      -9.717205     -4.368744      4.545460
  F     -10.854462     -4.047855      5.199973
  C      -8.741362     -3.420787      4.372976
  C      -7.526823     -3.762911      3.727087
  C      -6.541824     -2.796443      3.375837
  O      -5.345754     -3.158400      3.085948
  C      -6.816319     -1.347118      3.211977
  F      -5.659085     -0.675819      2.991410
  S      -8.210457     -0.519893      3.206224
  C      -1.936885     -5.238013      5.633778
  C      -0.592225     -5.617150      5.916076
  C       0.098116     -5.132054      7.013660
  C      -0.550544     -4.238368      7.870532
  F       0.136128     -3.708174      8.905643
  C      -1.856024     -3.858583      7.666546
  C      -2.609032     -4.359214      6.579534
  C      -4.018453     -4.017080      6.497315
  O      -4.729396     -4.189718      5.462139
  C      -4.854041     -3.565477      7.675528
  F      -6.081608     -3.217554      7.217163
  S      -4.559880     -3.495575      9.262372
  H      -3.685557     -3.103612     -0.779360
  H      -3.661650     -0.743271     -1.467766
  H      -2.805746      0.461706      2.559220
  H      -8.262584     -7.086587      3.164286
  H     -10.331001     -6.424857      4.295901
  H      -8.884385     -2.415903      4.759618
  H      -0.076135     -6.294945      5.241262
  H       1.142013     -5.396139      7.185947
  H      -2.292621     -3.142058      8.357038
  N      -4.909092     -6.423312      4.710223
  H      -5.899362     -6.658760      4.794590
  H      -4.298391     -6.900617      5.372578
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992906827560
  N      -3.297402     -4.066843      1.668644
  C      -2.891949     -4.954124      0.580760
  C      -2.536687     -6.286810      1.164240
  N      -3.591735     -6.639141      2.156979
  C      -4.807782     -7.058331      1.408407
  C      -6.082687     -6.890628      2.191170
  N      -6.098799     -5.572301      2.830511
  Mo     -4.112222     -4.799498      3.480033
  N      -2.540245     -5.746043      4.512450
  C      -2.034848     -7.023699      3.999479
  C      -3.045113     -7.678575      3.060505
  H      -1.813216     -7.711608      4.830593
  H      -1.078909     -6.882814      3.466379
  H      -3.866265     -8.156479      3.601981
  H      -2.535422     -8.444286      2.453072
  H      -6.919187     -6.976279      1.476859
  H      -6.218477     -7.698060      2.932059
  H      -4.872856     -6.414087      0.524460
  H      -4.665712     -8.089271      1.049916
  H      -2.034979     -4.530966      0.040383
  H      -3.702313     -5.064220     -0.162833
  H      -1.569313     -6.218751      1.673169
  H      -2.479887     -7.075860      0.397306
  C      -3.257280     -2.723880      1.319867
  C      -3.461737     -2.345808     -0.034849
  C      -3.452186     -1.022252     -0.433624
  C      -3.221048     -0.030665      0.528613
  F      -3.278060      1.263430      0.150629
  C      -2.966434     -0.339354      1.842750
  C      -2.946607     -1.685551      2.266950
  C      -2.587257     -2.052540      3.606987
  O      -2.930402     -3.195883      4.106601
  C      -1.719326     -1.226956      4.454334
  F      -1.661116     -1.740308      5.716318
  S      -0.825515      0.091623      4.109522
  C      -7.284274     -5.135412      3.317329
  C      -8.369522     -6.057221      3.496563
  C      -9.550160     -5.688119      4.097765
  C      -9.717808     -4.368510      4.545106
  F     -10.856148     -4.047546      5.198175
  C      -8.741876     -3.420248      4.370604
  C      -7.526335     -3.762129      3.726878
  C      -6.540987     -2.796621      3.377331
  O      -5.345083     -3.159017      3.086906
  C      -6.815032     -1.347247      3.213805
  F      -5.658748     -0.675552      2.990518
  S      -8.209635     -0.520494      3.207978
  C      -1.935164     -5.238717      5.633830
  C      -0.590512     -5.617418      5.916896
  C       0.099466     -5.132044      7.015186
  C      -0.549042     -4.237142      7.870464
  F       0.137346     -3.709624      8.907198
  C      -1.854965     -3.858074      7.667422
  C      -2.608312     -4.359060      6.580853
  C      -4.017980     -4.015614      6.497075
  O      -4.728297     -4.189033      5.461853
  C      -4.853224     -3.563016      7.674767
  F      -6.081690     -3.215993      7.218560
  S      -4.558196     -3.494182      9.261620
  H      -3.695609     -3.102112     -0.777137
  H      -3.669961     -0.742970     -1.465353
  H      -2.806808      0.460366      2.560727
  H      -8.267686     -7.083909      3.157329
  H     -10.335485     -6.421670      4.285959
  H      -8.887472     -2.414079      4.752972
  H      -0.073892     -6.292665      5.239835
  H       1.143775     -5.394922      7.186915
  H      -2.295228     -3.143360      8.357142
  N      -4.906874     -6.424161      4.710959
  H      -5.897333     -6.659956      4.795817
  H      -4.295725     -6.901120      5.373442
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992982346032
  N      -3.297700     -4.067179      1.669152
  C      -2.891442     -4.954091      0.581014
  C      -2.536273     -6.287605      1.164234
  N      -3.591558     -6.639734      2.157918
  C      -4.807866     -7.058613      1.409548
  C      -6.082954     -6.890190      2.192854
  N      -6.098897     -5.571987      2.829869
  Mo     -4.111391     -4.800279      3.480491
  N      -2.538950     -5.746147      4.512359
  C      -2.033083     -7.024248      3.999255
  C      -3.043915     -7.678941      3.060913
  H      -1.812274     -7.710818      4.831621
  H      -1.077142     -6.883667      3.466314
  H      -3.864358     -8.156508      3.603548
  H      -2.536502     -8.446173      2.453712
  H      -6.919145     -6.976074      1.478489
  H      -6.215491     -7.698458      2.933491
  H      -4.871208     -6.413711      0.525983
  H      -4.665023     -8.089609      1.051925
  H      -2.034691     -4.531245      0.040432
  H      -3.702148     -5.065117     -0.162208
  H      -1.568450     -6.220427      1.672354
  H      -2.479813     -7.076769      0.397407
  C      -3.258233     -2.724287      1.320536
  C      -3.468761     -2.346010     -0.032648
  C      -3.457943     -1.022334     -0.431940
  C      -3.219513     -0.031040      0.528346
  F      -3.270115      1.263647      0.151839
  C      -2.963818     -0.340615      1.842589
  C      -2.949366     -1.685925      2.267713
  C      -2.588097     -2.053381      3.606828
  O      -2.930719     -3.196648      4.106496
  C      -1.719839     -1.228777      4.455064
  F      -1.659547     -1.744403      5.715951
  S      -0.828596      0.091647      4.111349
  C      -7.285114     -5.134133      3.316045
  C      -8.370557     -6.056164      3.495069
  C      -9.551523     -5.686781      4.095148
  C      -9.718849     -4.367800      4.544207
  F     -10.859846     -4.045801      5.191926
  C      -8.742882     -3.419574      4.368757
  C      -7.526312     -3.761804      3.727623
  C      -6.540527     -2.797076      3.379490
  O      -5.344842     -3.159792      3.088175
  C      -6.814151     -1.347643      3.216330
  F      -5.658171     -0.677370      2.988255
  S      -8.208615     -0.520332      3.210405
  C      -1.933552     -5.238583      5.633677
  C      -0.588687     -5.616417      5.917595
  C       0.101096     -5.130791      7.016006
  C      -0.547413     -4.235525      7.870051
  F       0.138962     -3.708799      8.907278
  C      -1.853454     -3.857015      7.667444
  C      -2.607331     -4.358289      6.580968
  C      -4.016662     -4.014630      6.496877
  O      -4.727183     -4.188486      5.461739
  C      -4.851106     -3.563176      7.675164
  F      -6.080834     -3.218372      7.221163
  S      -4.555737     -3.496995      9.262311
  H      -3.707321     -3.101339     -0.774365
  H      -3.680946     -0.743361     -1.462696
  H      -2.801863      0.458955      2.560149
  H      -8.272044     -7.081298      3.149936
  H     -10.340745     -6.418379      4.274748
  H      -8.891854     -2.411813      4.745470
  H      -0.071820     -6.289281      5.238271
  H       1.145710     -5.392891      7.187161
  H      -2.293882     -3.142333      8.357014
  N      -4.905157     -6.424667      4.711963
  H      -5.895782     -6.660749      4.797139
  H      -4.293631     -6.901191      5.374615
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.993060286654
  N      -3.298103     -4.067594      1.669794
  C      -2.891068     -4.954323      0.581452
  C      -2.536989     -6.288810      1.164616
  N      -3.591639     -6.639786      2.159039
  C      -4.808230     -7.058095      1.410883
  C      -6.083500     -6.889139      2.194974
  N      -6.099427     -5.571387      2.829263
  Mo     -4.110648     -4.800989      3.480906
  N      -2.537741     -5.745925      4.512298
  C      -2.031360     -7.024280      3.999307
  C      -3.042657     -7.678844      3.061166
  H      -1.811499     -7.709818      4.832988
  H      -1.074968     -6.883304      3.466698
  H      -3.863249     -8.155085      3.604635
  H      -2.536663     -8.447001      2.454224
  H      -6.919340     -6.975652      1.480597
  H      -6.212194     -7.698324      2.935199
  H      -4.870349     -6.412692      0.527523
  H      -4.663554     -8.090197      1.055197
  H      -2.032673     -4.529780      0.042667
  H      -3.700498     -5.064412     -0.162365
  H      -1.569270     -6.223183      1.672539
  H      -2.481383     -7.078533      0.398179
  C      -3.259443     -2.724870      1.321025
  C      -3.476223     -2.346671     -0.030556
  C      -3.465590     -1.022792     -0.430419
  C      -3.218903     -0.031658      0.527111
  F      -3.262152      1.262882      0.151107
  C      -2.960505     -0.341961      1.841392
  C      -2.952615     -1.686185      2.268166
  C      -2.589274     -2.054030      3.606629
  O      -2.931463     -3.197020      4.106090
  C      -1.721401     -1.231505      4.457151
  F      -1.659890     -1.750722      5.715979
  S      -0.832537      0.091395      4.116817
  C      -7.286062     -5.132899      3.314668
  C      -8.371153     -6.055245      3.493195
  C      -9.552856     -5.685811      4.092276
  C      -9.720131     -4.366761      4.542402
  F     -10.863847     -4.043800      5.184103
  C      -8.744562     -3.418501      4.366701
  C      -7.526991     -3.761417      3.728310
  C      -6.540280     -2.797350      3.382127
  O      -5.344917     -3.160424      3.089565
  C      -6.813314     -1.347894      3.219195
  F      -5.656903     -0.680771      2.984792
  S      -8.206902     -0.518793      3.213303
  C      -1.932021     -5.237950      5.633362
  C      -0.586741     -5.614715      5.918483
  C       0.102922     -5.128994      7.016632
  C      -0.546038     -4.234151      7.869760
  F       0.140193     -3.706659      8.906822
  C      -1.851748     -3.855839      7.666508
  C      -2.606255     -4.357388      6.579873
  C      -4.014663     -4.013970      6.496381
  O      -4.725976     -4.187934      5.461472
  C      -4.847997     -3.565580      7.676146
  F      -6.079106     -3.224075      7.223567
  S      -4.553221     -3.503436      9.263846
  H      -3.719371     -3.101492     -0.771696
  H      -3.692869     -0.743943     -1.460154
  H      -2.790556      0.457282      2.557537
  H      -8.274345     -7.078760      3.143261
  H     -10.345692     -6.415453      4.263197
  H      -8.897322     -2.409412      4.738119
  H      -0.069864     -6.285099      5.236644
  H       1.147620     -5.390997      7.187375
  H      -2.289511     -3.139766      8.356614
  N      -4.903663     -6.424918      4.713003
  H      -5.894524     -6.661270      4.798372
  H      -4.291782     -6.900932      5.375872
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.993112531030
  N      -3.298487     -4.067497      1.670203
  C      -2.891295     -4.954583      0.582024
  C      -2.538344     -6.289459      1.165426
  N      -3.591941     -6.639209      2.159758
  C      -4.808654     -7.057324      1.411843
  C      -6.083861     -6.888332      2.196671
  N      -6.099953     -5.570707      2.829108
  Mo     -4.110505     -4.801208      3.481096
  N      -2.537469     -5.745627      4.512302
  C      -2.030878     -7.024089      3.999540
  C      -3.042341     -7.678445      3.061103
  H      -1.811568     -7.709766      4.833605
  H      -1.073853     -6.882322      3.467325
  H      -3.863376     -8.153891      3.604663
  H      -2.535455     -8.445862      2.454128
  H      -6.919643     -6.975850      1.482456
  H      -6.210908     -7.697515      2.937022
  H      -4.871011     -6.412122      0.528271
  H      -4.662275     -8.090572      1.057889
  H      -2.031129     -4.527583      0.045565
  H      -3.698989     -5.062745     -0.162897
  H      -1.570864     -6.224943      1.673423
  H      -2.483676     -7.079766      0.399412
  C      -3.260260     -2.724988      1.320967
  C      -3.478415     -2.347283     -0.030445
  C      -3.468947     -1.023271     -0.430651
  C      -3.219602     -0.032355      0.525813
  F      -3.260486      1.261149      0.147887
  C      -2.959195     -0.341640      1.840249
  C      -2.954492     -1.685507      2.267735
  C      -2.590451     -2.053927      3.606334
  O      -2.932181     -3.196534      4.105843
  C      -1.723099     -1.232176      4.457945
  F      -1.661634     -1.753136      5.715559
  S      -0.835182      0.092210      4.120003
  C      -7.286388     -5.132320      3.314122
  C      -8.370718     -6.054909      3.492066
  C      -9.553089     -5.685852      4.091093
  C      -9.721137     -4.365966      4.540034
  F     -10.866410     -4.042148      5.177953
  C      -8.745871     -3.417754      4.365736
  C      -7.527940     -3.760964      3.728397
  C      -6.540351     -2.796970      3.383674
  O      -5.345221     -3.160224      3.090258
  C      -6.813118     -1.347630      3.220601
  F      -5.655867     -0.682266      2.984753
  S      -8.205484     -0.516441      3.215765
  C      -1.931576     -5.237584      5.633203
  C      -0.585920     -5.613848      5.918728
  C       0.103960     -5.128304      7.016512
  C      -0.545680     -4.234452      7.869928
  F       0.140434     -3.705311      8.906247
  C      -1.850915     -3.855873      7.665675
  C      -2.605763     -4.357442      6.578964
  C      -4.013629     -4.014380      6.496161
  O      -4.725566     -4.187942      5.461325
  C      -4.846865     -3.569370      7.677053
  F      -6.078377     -3.229743      7.223914
  S      -4.553277     -3.510325      9.265137
  H      -3.721364     -3.102325     -0.771653
  H      -3.694952     -0.744324     -1.460820
  H      -2.781961      0.458357      2.553730
  H      -8.272534     -7.078270      3.142141
  H     -10.346301     -6.415293      4.260871
  H      -8.899120     -2.408976      4.737650
  H      -0.069486     -6.283527      5.235868
  H       1.148514     -5.390850      7.187134
  H      -2.285752     -3.138407      8.356451
  N      -4.903400     -6.424881      4.713258
  H      -5.894469     -6.661281      4.798588
  H      -4.291436     -6.900741      5.376212
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.993175325888
  N      -3.299303     -4.066944      1.670312
  C      -2.892255     -4.955384      0.582998
  C      -2.540413     -6.290358      1.167302
  N      -3.592431     -6.638350      2.161124
  C      -4.809135     -7.057213      1.413976
  C      -6.083987     -6.888151      2.200220
  N      -6.100591     -5.569592      2.828493
  Mo     -4.110486     -4.801664      3.481060
  N      -2.537092     -5.744918      4.511904
  C      -2.030118     -7.023920      3.999726
  C      -3.042239     -7.677914      3.061286
  H      -1.811861     -7.709585      4.834309
  H      -1.072329     -6.881181      3.468587
  H      -3.862564     -8.153845      3.605464
  H      -2.532730     -8.443286      2.454175
  H      -6.919882     -6.978805      1.486561
  H      -6.209392     -7.696019      2.942086
  H      -4.872573     -6.413293      0.529534
  H      -4.659940     -8.091735      1.062979
  H      -2.030695     -4.525211      0.049151
  H      -3.698124     -5.061479     -0.163204
  H      -1.572505     -6.226994      1.674173
  H      -2.487547     -7.081956      0.402322
  C      -3.261672     -2.724932      1.319833
  C      -3.478985     -2.348311     -0.031921
  C      -3.470919     -1.024124     -0.432448
  C      -3.220990     -0.032762      0.522952
  F      -3.259374      1.259698      0.142890
  C      -2.959592     -0.341010      1.837822
  C      -2.957579     -1.684401      2.266693
  C      -2.592622     -2.052795      3.605383
  O      -2.933542     -3.195105      4.105109
  C      -1.726172     -1.231487      4.458576
  F      -1.666327     -1.754364      5.715080
  S      -0.839518      0.095099      4.124077
  C      -7.286946     -5.131158      3.312847
  C      -8.370254     -6.053710      3.489814
  C      -9.554019     -5.684977      4.087935
  C      -9.722353     -4.364434      4.536364
  F     -10.867630     -4.040138      5.173560
  C      -8.747386     -3.416398      4.364106
  C      -7.529293     -3.759623      3.727712
  C      -6.540259     -2.795692      3.385366
  O      -5.345534     -3.159247      3.090428
  C      -6.812500     -1.346494      3.223483
  F      -5.653576     -0.681971      2.991059
  S      -8.202135     -0.510761      3.223718
  C      -1.930978     -5.236982      5.632729
  C      -0.584653     -5.612507      5.918278
  C       0.105688     -5.126923      7.015523
  C      -0.545329     -4.234614      7.869779
  F       0.140585     -3.702083      8.904429
  C      -1.850135     -3.855919      7.664182
  C      -2.605263     -4.357926      6.577757
  C      -4.012567     -4.015705      6.495675
  O      -4.724964     -4.188217      5.460802
  C      -4.846950     -3.577409      7.678003
  F      -6.078870     -3.240281      7.223686
  S      -4.554726     -3.524415      9.266430
  H      -3.719085     -3.104325     -0.773579
  H      -3.691685     -0.744703     -1.463481
  H      -2.773300      0.459168      2.548841
  H      -8.269994     -7.076877      3.140756
  H     -10.347213     -6.414199      4.257811
  H      -8.900212     -2.408160      4.737611
  H      -0.069347     -6.282631      5.235044
  H       1.150076     -5.390047      7.185974
  H      -2.281259     -3.136511      8.355837
  N      -4.903443     -6.424997      4.712866
  H      -5.894961     -6.661379      4.798060
  H      -4.291499     -6.900876      5.375922
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7508.612318049329
  N      -3.299597     -4.066706      1.670323
  C      -2.892643     -4.955796      0.583443
  C      -2.541089     -6.290587      1.168526
  N      -3.592615     -6.637925      2.161966
  C      -4.809237     -7.057434      1.415142
  C      -6.083968     -6.888271      2.201864
  N      -6.100852     -5.569028      2.828245
  Mo     -4.110568     -4.801931      3.481050
  N      -2.536887     -5.744532      4.511639
  C      -2.029652     -7.023943      3.999789
  C      -3.042429     -7.677636      3.061738
  H      -1.812048     -7.709384      4.834682
  H      -1.071634     -6.881135      3.469254
  H      -3.861537     -8.154760      3.606615
  H      -2.531503     -8.442016      2.454685
  H      -6.919971     -6.980474      1.488431
  H      -6.208970     -7.695378      2.944578
  H      -4.872958     -6.414150      0.530322
  H      -4.659365     -8.092014      1.065084
  H      -2.031142     -4.525650      0.049858
  H      -3.698483     -5.061810     -0.162897
  H      -1.572352     -6.227860      1.674019
  H      -2.489206     -7.082769      0.404075
  C      -3.262046     -2.724955      1.319220
  C      -3.478534     -2.348825     -0.033011
  C      -3.470075     -1.024666     -0.433765
  C      -3.220422     -0.033095      0.521656
  F      -3.257998      1.259103      0.140268
  C      -2.960027     -0.340608      1.836800
  C      -2.958674     -1.683857      2.266036
  C      -2.593478     -2.052254      3.604525
  O      -2.934008     -3.194504      4.104710
  C      -1.727148     -1.230157      4.457752
  F      -1.667844     -1.753171      5.714494
  S      -0.841352      0.097403      4.123959
  C      -7.287463     -5.130277      3.312306
  C      -8.370531     -6.052765      3.488642
  C      -9.554906     -5.684216      4.086155
  C      -9.723587     -4.363395      4.533228
  F     -10.868803     -4.038493      5.170401
  C      -8.748052     -3.415827      4.362996
  C      -7.529965     -3.758659      3.726966
  C      -6.540234     -2.794994      3.386123
  O      -5.345680     -3.158708      3.090436
  C      -6.812171     -1.345880      3.225261
  F      -5.652541     -0.680175      2.997729
  S      -8.200364     -0.507895      3.229236
  C      -1.930713     -5.236602      5.632433
  C      -0.583917     -5.611325      5.917226
  C       0.106821     -5.125463      7.014117
  C      -0.545110     -4.234366      7.869358
  F       0.140659     -3.700351      8.903271
  C      -1.850221     -3.856625      7.664161
  C      -2.605116     -4.358762      6.577998
  C      -4.012409     -4.016901      6.495680
  O      -4.724904     -4.188688      5.460646
  C      -4.848067     -3.582166      7.678222
  F      -6.080283     -3.246041      7.223678
  S      -4.556054     -3.532788      9.266602
  H      -3.716586     -3.105385     -0.774627
  H      -3.687901     -0.744748     -1.465580
  H      -2.773006      0.459910      2.547050
  H      -8.269165     -7.076522      3.141155
  H     -10.347301     -6.413809      4.258633
  H      -8.899294     -2.408475      4.739495
  H      -0.069132     -6.281573      5.233772
  H       1.151394     -5.388066      7.184092
  H      -2.281204     -3.137263      8.355962
  N      -4.903802     -6.425051      4.712577
  H      -5.895580     -6.661285      4.797716
  H      -4.291949     -6.901007      5.375717
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991477503326
  N      -3.300789     -4.067463      1.672648
  C      -2.896435     -4.964163      0.590935
  C      -2.549595     -6.293605      1.188309
  N      -3.592930     -6.634975      2.169948
  C      -4.807243     -7.061493      1.424714
  C      -6.081108     -6.892049      2.214920
  N      -6.100686     -5.565240      2.824477
  Mo     -4.112482     -4.810124      3.481931
  N      -2.533476     -5.743277      4.509242
  C      -2.020498     -7.023607      3.999771
  C      -3.041876     -7.674554      3.066877
  H      -1.809972     -7.700635      4.843569
  H      -1.058959     -6.884221      3.474312
  H      -3.850662     -8.160830      3.618654
  H      -2.529184     -8.438882      2.462253
  H      -6.917539     -6.999295      1.503856
  H      -6.206228     -7.691165      2.966420
  H      -4.871564     -6.424048      0.536595
  H      -4.653155     -8.092668      1.078631
  H      -2.036271     -4.540891      0.062261
  H      -3.702407     -5.065222     -0.160705
  H      -1.575894     -6.232475      1.687446
  H      -2.495355     -7.084561      0.423854
  C      -3.262386     -2.727639      1.318341
  C      -3.456243     -2.356232     -0.042762
  C      -3.451075     -1.032242     -0.446546
  C      -3.208498     -0.045905      0.514764
  F      -3.242983      1.238270      0.103602
  C      -2.961216     -0.326541      1.836660
  C      -2.966749     -1.673229      2.257480
  C      -2.606003     -2.055358      3.598783
  O      -2.938333     -3.194179      4.107190
  C      -1.740819     -1.209949      4.434323
  F      -1.677032     -1.714050      5.702925
  S      -0.873082      0.125373      4.080998
  C      -7.293044     -5.121413      3.306806
  C      -8.376038     -6.042698      3.478094
  C      -9.562661     -5.671781      4.074699
  C      -9.729357     -4.352380      4.521997
  F     -10.862176     -4.025058      5.180690
  C      -8.748970     -3.411712      4.361505
  C      -7.526447     -3.755585      3.740872
  C      -6.540068     -2.792838      3.397394
  O      -5.347155     -3.156223      3.092153
  C      -6.812953     -1.344721      3.254662
  F      -5.649711     -0.665683      3.072425
  S      -8.186398     -0.484957      3.306808
  C      -1.928636     -5.233629      5.630762
  C      -0.579004     -5.599976      5.906414
  C       0.117484     -5.109195      7.001414
  C      -0.539718     -4.223876      7.863129
  F       0.152595     -3.669429      8.879415
  C      -1.849148     -3.852864      7.665573
  C      -2.604483     -4.358808      6.583553
  C      -4.019586     -4.037379      6.501060
  O      -4.728900     -4.201858      5.461363
  C      -4.869744     -3.642670      7.686884
  F      -6.107590     -3.321961      7.239004
  S      -4.570717     -3.631539      9.273560
  H      -3.672258     -3.110471     -0.792196
  H      -3.644312     -0.756699     -1.486992
  H      -2.789769      0.503537      2.514479
  H      -8.313453     -7.037141      3.042202
  H     -10.359864     -6.396907      4.250273
  H      -8.881835     -2.406785      4.750539
  H      -0.072889     -6.283917      5.230448
  H       1.164540     -5.366174      7.165484
  H      -2.270639     -3.124378      8.354190
  N      -4.910551     -6.432840      4.707204
  H      -5.904202     -6.667109      4.790261
  H      -4.301065     -6.911169      5.371098
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.991867289512
  N      -3.300811     -4.067741      1.671081
  C      -2.895869     -4.964711      0.589803
  C      -2.548784     -6.294186      1.187655
  N      -3.592913     -6.635608      2.170193
  C      -4.807250     -7.063129      1.425515
  C      -6.080987     -6.892943      2.215916
  N      -6.100598     -5.565074      2.823365
  Mo     -4.112361     -4.810330      3.480780
  N      -2.533025     -5.742315      4.508241
  C      -2.019833     -7.022972      3.999738
  C      -3.041965     -7.674610      3.067732
  H      -1.809703     -7.698514      4.844048
  H      -1.058955     -6.884624      3.474856
  H      -3.849021     -8.161961      3.620674
  H      -2.529249     -8.439385      2.463769
  H      -6.917657     -7.001842      1.505193
  H      -6.205016     -7.691343      2.968316
  H      -4.871708     -6.426365      0.537017
  H      -4.653465     -8.094277      1.080191
  H      -2.036208     -4.544484      0.058561
  H      -3.703500     -5.068938     -0.159796
  H      -1.574094     -6.233140      1.684814
  H      -2.495424     -7.086321      0.423760
  C      -3.262398     -2.728133      1.316247
  C      -3.457785     -2.356282     -0.043760
  C      -3.449608     -1.032384     -0.447074
  C      -3.206311     -0.042948      0.512129
  F      -3.235736      1.244292      0.108555
  C      -2.963042     -0.331169      1.833437
  C      -2.967402     -1.676284      2.258323
  C      -2.605490     -2.053007      3.597541
  O      -2.939232     -3.193454      4.104841
  C      -1.741101     -1.211379      4.439032
  F      -1.681899     -1.719551      5.706788
  S      -0.871136      0.124415      4.092370
  C      -7.293710     -5.120217      3.305575
  C      -8.377394     -6.040989      3.477343
  C      -9.564441     -5.670079      4.072444
  C      -9.728935     -4.351723      4.522054
  F     -10.856872     -4.027843      5.191200
  C      -8.748700     -3.410776      4.359387
  C      -7.526579     -3.754387      3.738309
  C      -6.539589     -2.792183      3.396014
  O      -5.346835     -3.155893      3.090345
  C      -6.811525     -1.343923      3.255358
  F      -5.647565     -0.664829      3.075466
  S      -8.184418     -0.483407      3.309735
  C      -1.928204     -5.232272      5.629692
  C      -0.578061     -5.597555      5.905538
  C       0.117445     -5.105902      7.000148
  C      -0.540932     -4.221141      7.861587
  F       0.149431     -3.666048      8.879122
  C      -1.851217     -3.853046      7.663986
  C      -2.604896     -4.359537      6.581499
  C      -4.018851     -4.037220      6.499253
  O      -4.728222     -4.201301      5.459713
  C      -4.868173     -3.641480      7.684964
  F      -6.107177     -3.320719      7.239545
  S      -4.566574     -3.632527      9.270937
  H      -3.676757     -3.111862     -0.790982
  H      -3.646092     -0.754517     -1.486082
  H      -2.796133      0.491011      2.521927
  H      -8.315456     -7.035720      3.042301
  H     -10.361714     -6.395339      4.246843
  H      -8.883644     -2.405748      4.747551
  H      -0.071153     -6.280505      5.229201
  H       1.164875     -5.361200      7.164220
  H      -2.274049     -3.125882      8.353245
  N      -4.910476     -6.432467      4.706491
  H      -5.904295     -6.666904      4.789439
  H      -4.301027     -6.910584      5.370686
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992606537365
  N      -3.300149     -4.068123      1.669360
  C      -2.892890     -4.960682      0.585417
  C      -2.543657     -6.292682      1.178052
  N      -3.592864     -6.638516      2.166935
  C      -4.808588     -7.063692      1.422029
  C      -6.082541     -6.892836      2.210836
  N      -6.100639     -5.567064      2.824969
  Mo     -4.111934     -4.807913      3.480011
  N      -2.533794     -5.742369      4.508213
  C      -2.022196     -7.022506      3.999164
  C      -3.041695     -7.676482      3.066392
  H      -1.808424     -7.699620      4.840308
  H      -1.064010     -6.884682      3.471758
  H      -3.850982     -8.161077      3.618044
  H      -2.532202     -8.443459      2.462062
  H      -6.919730     -6.995715      1.499494
  H      -6.205995     -7.694610      2.959524
  H      -4.872677     -6.424260      0.535113
  H      -4.659778     -8.095135      1.073163
  H      -2.033287     -4.544268      0.048126
  H      -3.703039     -5.070395     -0.159487
  H      -1.569791     -6.230278      1.675268
  H      -2.490225     -7.084431      0.411973
  C      -3.261899     -2.727625      1.317192
  C      -3.464767     -2.353195     -0.039648
  C      -3.454286     -1.029642     -0.441573
  C      -3.207841     -0.037642      0.516238
  F      -3.235969      1.254144      0.125538
  C      -2.963168     -0.338901      1.834203
  C      -2.963980     -1.681950      2.262741
  C      -2.600221     -2.050525      3.598682
  O      -2.938083     -3.193879      4.102342
  C      -1.735308     -1.221051      4.450712
  F      -1.681033     -1.736103      5.715227
  S      -0.854234      0.108806      4.115106
  C      -7.292090     -5.122799      3.308972
  C      -8.376596     -6.044056      3.483478
  C      -9.560938     -5.675740      4.083025
  C      -9.730292     -4.354647      4.523127
  F     -10.873695     -4.027202      5.165309
  C      -8.748164     -3.412750      4.361712
  C      -7.525878     -3.756258      3.738195
  C      -6.539276     -2.792550      3.392812
  O      -5.346230     -3.156629      3.089770
  C      -6.811230     -1.344335      3.246170
  F      -5.650996     -0.669195      3.039474
  S      -8.192742     -0.496510      3.282046
  C      -1.928024     -5.232262      5.629063
  C      -0.578904     -5.600312      5.908099
  C       0.113457     -5.109431      7.003364
  C      -0.543076     -4.222244      7.862363
  F       0.144485     -3.674594      8.886731
  C      -1.853332     -3.854149      7.663897
  C      -2.604564     -4.358405      6.578078
  C      -4.016579     -4.030197      6.497092
  O      -4.727175     -4.196767      5.458764
  C      -4.857299     -3.613516      7.681581
  F      -6.097534     -3.287324      7.243093
  S      -4.552149     -3.592361      9.267352
  H      -3.690993     -3.111330     -0.783524
  H      -3.659881     -0.751431     -1.475567
  H      -2.802451      0.472279      2.538881
  H      -8.310062     -7.042548      3.062028
  H     -10.352426     -6.405043      4.261450
  H      -8.886557     -2.410787      4.757520
  H      -0.067277     -6.277224      5.228776
  H       1.160497     -5.364839      7.170061
  H      -2.280048     -3.129988      8.354006
  N      -4.908322     -6.429833      4.708508
  H      -5.901145     -6.665282      4.792004
  H      -4.298087     -6.906795      5.372716
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992788021273
  N      -3.300233     -4.066861      1.668682
  C      -2.891125     -4.957427      0.583801
  C      -2.541839     -6.291907      1.172186
  N      -3.592868     -6.639430      2.164092
  C      -4.809825     -7.061780      1.419373
  C      -6.083368     -6.890309      2.208667
  N      -6.100025     -5.566121      2.825415
  Mo     -4.111632     -4.806418      3.479585
  N      -2.535540     -5.743349      4.508743
  C      -2.025043     -7.023073      3.999147
  C      -3.041599     -7.677673      3.063434
  H      -1.809247     -7.703722      4.837717
  H      -1.066879     -6.884245      3.470125
  H      -3.855927     -8.157438      3.612217
  H      -2.532232     -8.444353      2.458493
  H      -6.921123     -6.989403      1.497401
  H      -6.205652     -7.694143      2.954976
  H      -4.874359     -6.420505      0.533397
  H      -4.662729     -8.094864      1.069244
  H      -2.028814     -4.536977      0.048061
  H      -3.699002     -5.065856     -0.161354
  H      -1.570404     -6.230054      1.672390
  H      -2.489272     -7.083105      0.404389
  C      -3.262462     -2.726035      1.317646
  C      -3.467352     -2.350965     -0.037798
  C      -3.458611     -1.027366     -0.439305
  C      -3.212193     -0.035148      0.518484
  F      -3.244900      1.257177      0.132183
  C      -2.962511     -0.340533      1.834881
  C      -2.964016     -1.682688      2.264492
  C      -2.600205     -2.048832      3.599879
  O      -2.938815     -3.193087      4.102027
  C      -1.734252     -1.225904      4.454427
  F      -1.678906     -1.744714      5.715480
  S      -0.847339      0.100139      4.123641
  C      -7.289036     -5.123443      3.310572
  C      -8.372364     -6.046484      3.486712
  C      -9.555180     -5.680092      4.090470
  C      -9.727126     -4.357848      4.528924
  F     -10.864693     -4.037951      5.183981
  C      -8.749034     -3.413344      4.362583
  C      -7.526575     -3.756581      3.735652
  C      -6.539180     -2.791973      3.391522
  O      -5.346064     -3.156714      3.090346
  C      -6.811382     -1.344140      3.237154
  F      -5.653569     -0.674743      3.008557
  S      -8.198103     -0.503996      3.257067
  C      -1.929206     -5.234298      5.629532
  C      -0.580987     -5.606003      5.913051
  C       0.108119     -5.116365      7.009725
  C      -0.547723     -4.227858      7.866423
  F       0.137592     -3.684391      8.895067
  C      -1.855884     -3.855712      7.663910
  C      -2.606100     -4.358258      6.575517
  C      -4.016714     -4.025466      6.495100
  O      -4.727959     -4.194012      5.457508
  C      -4.852164     -3.597247      7.679035
  F      -6.090651     -3.267083      7.238865
  S      -4.550801     -3.564669      9.266168
  H      -3.694625     -3.109490     -0.779879
  H      -3.666425     -0.749824     -1.474239
  H      -2.791709      0.466417      2.541684
  H      -8.300165     -7.048880      3.073916
  H     -10.343401     -6.412563      4.271485
  H      -8.891714     -2.412361      4.758675
  H      -0.066121     -6.278857      5.232222
  H       1.153799     -5.374430      7.180747
  H      -2.280671     -3.131668      8.354434
  N      -4.906571     -6.428545      4.709149
  H      -5.899005     -6.664796      4.792702
  H      -4.295756     -6.904770      5.373350
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992824340134
  N      -3.300416     -4.066456      1.668896
  C      -2.891785     -4.957190      0.584038
  C      -2.542576     -6.291860      1.171812
  N      -3.592976     -6.639332      2.164005
  C      -4.810069     -7.061328      1.419480
  C      -6.083429     -6.890130      2.208951
  N      -6.100029     -5.566019      2.826316
  Mo     -4.111462     -4.805928      3.480062
  N      -2.535640     -5.743380      4.509161
  C      -2.025532     -7.023002      3.999439
  C      -3.041492     -7.677734      3.063052
  H      -1.809147     -7.704612      4.837462
  H      -1.067049     -6.883340      3.470050
  H      -3.857207     -8.156272      3.611048
  H      -2.531581     -8.443743      2.457720
  H      -6.921213     -6.988940      1.497796
  H      -6.206669     -7.693737      2.955263
  H      -4.875473     -6.420164      0.533307
  H      -4.662788     -8.095154      1.069419
  H      -2.028451     -4.533730      0.050190
  H      -3.698545     -5.063724     -0.161723
  H      -1.571696     -6.229813      1.672487
  H      -2.490545     -7.083114      0.403954
  C      -3.262825     -2.725620      1.317723
  C      -3.466001     -2.350945     -0.037850
  C      -3.459096     -1.027362     -0.439578
  C      -3.215415     -0.035036      0.518259
  F      -3.251784      1.257001      0.132856
  C      -2.963020     -0.339880      1.834696
  C      -2.963897     -1.682191      2.264298
  C      -2.600020     -2.048638      3.600639
  O      -2.938491     -3.192602      4.102458
  C      -1.734085     -1.226647      4.455134
  F      -1.679442     -1.745242      5.715771
  S      -0.845722      0.098733      4.124037
  C      -7.288179     -5.124100      3.311664
  C      -8.371069     -6.047088      3.487769
  C      -9.553779     -5.680810      4.091653
  C      -9.726252     -4.358385      4.531100
  F     -10.868234     -4.036745      5.176997
  C      -8.748526     -3.413297      4.364512
  C      -7.525654     -3.757198      3.738183
  C      -6.538952     -2.791765      3.392089
  O      -5.345841     -3.156484      3.091022
  C      -6.812155     -1.344322      3.235009
  F      -5.654946     -0.676114      3.002649
  S      -8.199929     -0.505638      3.252163
  C      -1.929088     -5.234479      5.629856
  C      -0.581136     -5.607122      5.913598
  C       0.107892     -5.117721      7.010279
  C      -0.547095     -4.229324      7.866709
  F       0.139084     -3.686496      8.895438
  C      -1.854572     -3.855874      7.663980
  C      -2.605444     -4.358277      6.575869
  C      -4.016107     -4.024360      6.495093
  O      -4.727507     -4.193238      5.458066
  C      -4.851952     -3.597727      7.679207
  F      -6.089614     -3.266585      7.238388
  S      -4.551350     -3.564072      9.266980
  H      -3.692965     -3.109784     -0.780639
  H      -3.666721     -0.751198     -1.473672
  H      -2.787129      0.467766      2.540145
  H      -8.299048     -7.048073      3.073841
  H     -10.342131     -6.413152      4.270323
  H      -8.892469     -2.411421      4.758217
  H      -0.066082     -6.280063      5.232951
  H       1.153245     -5.376721      7.181699
  H      -2.278871     -3.131601      8.354783
  N      -4.906030     -6.428120      4.709888
  H      -5.898233     -6.664429      4.793570
  H      -4.295040     -6.904264      5.373901
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992862189330
  N      -3.300583     -4.065952      1.669066
  C      -2.892755     -4.957042      0.584322
  C      -2.543800     -6.291799      1.171790
  N      -3.593058     -6.639038      2.164112
  C      -4.810166     -7.060856      1.419897
  C      -6.083259     -6.889993      2.209610
  N      -6.099863     -5.565601      2.827405
  Mo     -4.111170     -4.805589      3.480681
  N      -2.535683     -5.743425      4.509741
  C      -2.025993     -7.022812      4.000186
  C      -3.041526     -7.677636      3.062876
  H      -1.809088     -7.705317      4.837539
  H      -1.067291     -6.882511      3.470617
  H      -3.859120     -8.154337      3.609839
  H      -2.530933     -8.442978      2.457335
  H      -6.921108     -6.989107      1.498703
  H      -6.207871     -7.693069      2.956227
  H      -4.876774     -6.420149      0.533417
  H      -4.662861     -8.095199      1.070047
  H      -2.028401     -4.530563      0.053440
  H      -3.698314     -5.060590     -0.162649
  H      -1.573393     -6.229881      1.673096
  H      -2.492466     -7.082966      0.403846
  C      -3.263254     -2.725135      1.317644
  C      -3.462839     -2.350993     -0.038410
  C      -3.458605     -1.027403     -0.440290
  C      -3.220256     -0.034532      0.517755
  F      -3.262279      1.257454      0.134165
  C      -2.964356     -0.339121      1.834160
  C      -2.963857     -1.681579      2.263936
  C      -2.600127     -2.048229      3.601395
  O      -2.938203     -3.191934      4.103073
  C      -1.733857     -1.226624      4.455105
  F      -1.679991     -1.744413      5.715440
  S      -0.844031      0.097930      4.122238
  C      -7.287143     -5.124589      3.312985
  C      -8.369982     -6.047486      3.488935
  C      -9.552790     -5.680820      4.092352
  C      -9.724474     -4.358840      4.534558
  F     -10.869897     -4.035124      5.172322
  C      -8.747664     -3.413186      4.366813
  C      -7.524141     -3.757772      3.741275
  C      -6.538400     -2.791525      3.392775
  O      -5.345311     -3.156334      3.091766
  C      -6.812918     -1.344646      3.232388
  F      -5.656262     -0.677168      2.997085
  S      -8.201762     -0.507372      3.246866
  C      -1.929016     -5.234595      5.630383
  C      -0.581321     -5.608026      5.914098
  C       0.107986     -5.118872      7.010636
  C      -0.546290     -4.230926      7.867434
  F       0.140969     -3.688866      8.896192
  C      -1.853442     -3.856460      7.664511
  C      -2.604936     -4.359007      6.576696
  C      -4.015216     -4.023482      6.495076
  O      -4.726984     -4.192634      5.458695
  C      -4.852328     -3.600349      7.679290
  F      -6.088626     -3.267726      7.236551
  S      -4.552823     -3.566303      9.267638
  H      -3.688000     -3.109774     -0.781498
  H      -3.665417     -0.752046     -1.475339
  H      -2.781971      0.468312      2.537859
  H      -8.298822     -7.047912      3.072933
  H     -10.342252     -6.412828      4.268093
  H      -8.893167     -2.409993      4.756399
  H      -0.066114     -6.280874      5.233560
  H       1.153055     -5.378996      7.181993
  H      -2.278023     -3.132633      8.355303
  N      -4.905384     -6.427760      4.710760
  H      -5.897262     -6.664009      4.794587
  H      -4.294191     -6.903798      5.374580
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992891568671
  N      -3.300630     -4.065543      1.669177
  C      -2.893431     -4.956836      0.584466
  C      -2.544698     -6.291718      1.171858
  N      -3.593101     -6.638873      2.164401
  C      -4.810096     -7.060701      1.420352
  C      -6.083111     -6.890068      2.210038
  N      -6.099861     -5.565210      2.828058
  Mo     -4.110908     -4.805409      3.481226
  N      -2.535697     -5.743422      4.510236
  C      -2.026248     -7.022729      4.000983
  C      -3.041622     -7.677577      3.063015
  H      -1.808960     -7.705842      4.837737
  H      -1.067565     -6.882240      3.471316
  H      -3.860460     -8.152913      3.609338
  H      -2.530632     -8.442559      2.457460
  H      -6.920931     -6.989673      1.499221
  H      -6.208915     -7.692684      2.956947
  H      -4.877433     -6.420410      0.533655
  H      -4.663156     -8.095123      1.070616
  H      -2.028453     -4.529339      0.055627
  H      -3.698449     -5.057984     -0.163409
  H      -1.574232     -6.230318      1.673176
  H      -2.494061     -7.082666      0.403746
  C      -3.263584     -2.724745      1.317609
  C      -3.459941     -2.351040     -0.039026
  C      -3.457845     -1.027430     -0.440881
  C      -3.224330     -0.033991      0.517504
  F      -3.271500      1.258217      0.135684
  C      -2.965694     -0.338715      1.833673
  C      -2.963956     -1.681152      2.263683
  C      -2.600257     -2.047851      3.601746
  O      -2.937988     -3.191470      4.103470
  C      -1.733091     -1.226394      4.454619
  F      -1.679679     -1.743691      5.714698
  S      -0.842080      0.097256      4.119980
  C      -7.286688     -5.124794      3.313642
  C      -8.369749     -6.047619      3.489345
  C      -9.552864     -5.680631      4.091952
  C      -9.723419     -4.359310      4.536683
  F     -10.869935     -4.034567      5.171683
  C      -8.747248     -3.413049      4.367852
  C      -7.523189     -3.757950      3.742937
  C      -6.537823     -2.791282      3.393256
  O      -5.344759     -3.156326      3.092319
  C      -6.813108     -1.344862      3.230586
  F      -5.656905     -0.677381      2.993264
  S      -8.202702     -0.508687      3.243089
  C      -1.928989     -5.234502      5.630832
  C      -0.581479     -5.608201      5.914166
  C       0.108322     -5.119178      7.010469
  C      -0.545616     -4.231886      7.868142
  F       0.142470     -3.690759      8.896950
  C      -1.852831     -3.857177      7.665625
  C      -2.604592     -4.359693      6.577908
  C      -4.014416     -4.022760      6.495083
  O      -4.726711     -4.192087      5.459118
  C      -4.852835     -3.602428      7.679062
  F      -6.088367     -3.268870      7.234810
  S      -4.554110     -3.569242      9.267548
  H      -3.682879     -3.110597     -0.782570
  H      -3.663247     -0.752389     -1.475628
  H      -2.778522      0.468435      2.536764
  H      -8.299564     -7.047266      3.072452
  H     -10.342771     -6.412213      4.266314
  H      -8.893668     -2.409091      4.755230
  H      -0.065960     -6.280215      5.233025
  H       1.153299     -5.379898      7.181339
  H      -2.279042     -3.133866      8.356259
  N      -4.904923     -6.427430      4.711555
  H      -5.896467     -6.663515      4.795524
  H      -4.293565     -6.903282      5.375320
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992934936333
  N      -3.300558     -4.065090      1.669412
  C      -2.894172     -4.956466      0.584596
  C      -2.545835     -6.291622      1.172085
  N      -3.593195     -6.638850      2.165096
  C      -4.809897     -7.060820      1.421142
  C      -6.083010     -6.890416      2.210473
  N      -6.100093     -5.564711      2.828771
  Mo     -4.110539     -4.805357      3.482110
  N      -2.535596     -5.743353      4.510941
  C      -2.026284     -7.022629      4.002260
  C      -3.041763     -7.677515      3.063652
  H      -1.808427     -7.706277      4.838350
  H      -1.067772     -6.882417      3.472290
  H      -3.861919     -8.151099      3.609494
  H      -2.530961     -8.442626      2.458322
  H      -6.920684     -6.990858      1.499644
  H      -6.210359     -7.692516      2.957674
  H      -4.877821     -6.420992      0.534214
  H      -4.664040     -8.095113      1.071323
  H      -2.028226     -4.529535      0.057790
  H      -3.698949     -5.054467     -0.164180
  H      -1.574872     -6.231517      1.672903
  H      -2.496070     -7.081971      0.403523
  C      -3.263969     -2.724277      1.317859
  C      -3.456068     -2.351042     -0.039640
  C      -3.456666     -1.027433     -0.441419
  C      -3.229472     -0.033267      0.517558
  F      -3.283475      1.259430      0.138250
  C      -2.967667     -0.338330      1.833229
  C      -2.964211     -1.680613      2.263557
  C      -2.600359     -2.047479      3.602105
  O      -2.937686     -3.191093      4.103914
  C      -1.731341     -1.226588      4.454044
  F      -1.678481     -1.743483      5.713766
  S      -0.838544      0.095332      4.116864
  C      -7.286620     -5.124848      3.314186
  C      -8.370315     -6.047499      3.489333
  C      -9.553959     -5.679949      4.090338
  C      -9.722842     -4.359699      4.538221
  F     -10.870548     -4.033515      5.170549
  C      -8.747006     -3.412786      4.368569
  C      -7.522130     -3.757943      3.744693
  C      -6.536858     -2.790984      3.394085
  O      -5.343846     -3.156546      3.093200
  C      -6.812787     -1.345138      3.229082
  F      -5.657305     -0.677282      2.988648
  S      -8.203224     -0.510313      3.239161
  C      -1.928854     -5.234043      5.631406
  C      -0.581536     -5.607485      5.913722
  C       0.109165     -5.118444      7.009485
  C      -0.544471     -4.232434      7.868845
  F       0.144728     -3.692782      8.897640
  C      -1.852055     -3.858228      7.667780
  C      -2.603996     -4.360471      6.580018
  C      -4.013111     -4.021880      6.495226
  O      -4.726516     -4.191350      5.459716
  C      -4.853184     -3.604858      7.678594
  F      -6.088269     -3.270968      7.232822
  S      -4.555764     -3.574034      9.267071
  H      -3.675721     -3.111487     -0.783107
  H      -3.660638     -0.751901     -1.476705
  H      -2.775666      0.467895      2.535875
  H      -8.301626     -7.047051      3.071248
  H     -10.344536     -6.411242      4.263708
  H      -8.894152     -2.408283      4.754120
  H      -0.065307     -6.277252      5.230945
  H       1.154272     -5.379353      7.179207
  H      -2.281205     -3.136049      8.357729
  N      -4.904404     -6.426996      4.712838
  H      -5.895367     -6.662690      4.797027
  H      -4.292816     -6.902460      5.376655
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.992990164614
  N      -3.300371     -4.064658      1.669718
  C      -2.894655     -4.955906      0.584688
  C      -2.547053     -6.291618      1.172496
  N      -3.593415     -6.639134      2.166131
  C      -4.809659     -7.061375      1.422219
  C      -6.083049     -6.891018      2.210962
  N      -6.100588     -5.564050      2.829240
  Mo     -4.110169     -4.805759      3.483170
  N      -2.535402     -5.743322      4.511634
  C      -2.025895     -7.022616      4.003824
  C      -3.041987     -7.677514      3.064759
  H      -1.807429     -7.706436      4.839451
  H      -1.067714     -6.883573      3.473275
  H      -3.863222     -8.149131      3.610569
  H      -2.532459     -8.443702      2.460094
  H      -6.920542     -6.992698      1.500099
  H      -6.211702     -7.692698      2.958345
  H      -4.877815     -6.421864      0.535136
  H      -4.665816     -8.095434      1.071979
  H      -2.027038     -4.531687      0.059521
  H      -3.699520     -5.050414     -0.164739
  H      -1.575201     -6.233970      1.672331
  H      -2.498171     -7.080899      0.403138
  C      -3.264382     -2.723779      1.318514
  C      -3.451839     -2.350851     -0.040044
  C      -3.454873     -1.027269     -0.441740
  C      -3.234345     -0.032415      0.518088
  F      -3.295223      1.260761      0.141095
  C      -2.970278     -0.337854      1.833149
  C      -2.964946     -1.679862      2.263704
  C      -2.600832     -2.047137      3.602148
  O      -2.937631     -3.190973      4.104216
  C      -1.728989     -1.227296      4.453042
  F      -1.676304     -1.743750      5.712479
  S      -0.834022      0.092079      4.112634
  C      -7.287064     -5.124483      3.314349
  C      -8.371754     -6.046932      3.488519
  C      -9.556039     -5.678626      4.087232
  C      -9.723034     -4.359692      4.538363
  F     -10.870456     -4.032783      5.171400
  C      -8.747216     -3.412265      4.368503
  C      -7.521381     -3.757540      3.745844
  C      -6.535564     -2.790667      3.395398
  O      -5.342669     -3.157116      3.094424
  C      -6.811705     -1.345429      3.228567
  F      -5.657071     -0.677113      2.983984
  S      -8.202683     -0.511479      3.236327
  C      -1.928613     -5.233313      5.631881
  C      -0.581389     -5.605548      5.912603
  C       0.110413     -5.116150      7.007561
  C      -0.543322     -4.232109      7.869325
  F       0.146924     -3.693842      8.897930
  C      -1.851689     -3.859597      7.670648
  C      -2.603452     -4.361332      6.582421
  C      -4.011650     -4.021563      6.495252
  O      -4.726758     -4.190921      5.460234
  C      -4.853211     -3.607580      7.677709
  F      -6.088481     -3.274974      7.230507
  S      -4.558343     -3.580558      9.266313
  H      -3.667713     -3.112786     -0.783429
  H      -3.657148     -0.750744     -1.476785
  H      -2.775152      0.467587      2.536049
  H      -8.304409     -7.046336      3.070074
  H     -10.346844     -6.409613      4.260689
  H      -8.894612     -2.407485      4.753254
  H      -0.063839     -6.271431      5.226989
  H       1.155961     -5.376391      7.175570
  H      -2.284436     -3.138490      8.359648
  N      -4.904058     -6.426789      4.714262
  H      -5.894230     -6.661820      4.798660
  H      -4.292224     -6.901674      5.378308
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.993046667764
  N      -3.300092     -4.064332      1.670097
  C      -2.894543     -4.955305      0.584901
  C      -2.547811     -6.291815      1.172990
  N      -3.593706     -6.639893      2.167259
  C      -4.809471     -7.062458      1.423351
  C      -6.083233     -6.891901      2.211465
  N      -6.101206     -5.563539      2.829318
  Mo     -4.109984     -4.806623      3.484156
  N      -2.535156     -5.743352      4.512043
  C      -2.025032     -7.022809      4.005078
  C      -3.042093     -7.677742      3.066026
  H      -1.806071     -7.706294      4.840754
  H      -1.067181     -6.885464      3.473774
  H      -3.863513     -8.148121      3.612465
  H      -2.534612     -8.445648      2.462275
  H      -6.920618     -6.994876      1.500636
  H      -6.212500     -7.693379      2.958864
  H      -4.877470     -6.423001      0.536229
  H      -4.668213     -8.096329      1.072354
  H      -2.024938     -4.535117      0.060387
  H      -3.699970     -5.047550     -0.164370
  H      -1.574849     -6.237095      1.671368
  H      -2.499827     -7.080062      0.402901
  C      -3.264641     -2.723346      1.319526
  C      -3.448717     -2.350426     -0.039897
  C      -3.452437     -1.026961     -0.441756
  C      -3.236463     -0.031732      0.518922
  F      -3.301026      1.261540      0.142537
  C      -2.973148     -0.337073      1.833830
  C      -2.966079     -1.678901      2.264230
  C      -2.601672     -2.046870      3.601919
  O      -2.937994     -3.191136      4.104262
  C      -1.727137     -1.228626      4.452315
  F      -1.674617     -1.744525      5.711849
  S      -0.829934      0.088083      4.109271
  C      -7.287940     -5.123757      3.314206
  C      -8.373785     -6.045938      3.487155
  C      -9.558549     -5.676787      4.083641
  C      -9.724368     -4.358662      4.536534
  F     -10.871153     -4.031538      5.171239
  C      -8.747712     -3.411339      4.367907
  C      -7.521090     -3.756847      3.746574
  C      -6.534300     -2.790403      3.397168
  O      -5.341556     -3.157838      3.095844
  C      -6.810232     -1.345652      3.229646
  F      -5.656329     -0.677193      2.980791
  S      -8.201176     -0.511543      3.236309
  C      -1.928258     -5.232583      5.632007
  C      -0.580937     -5.602826      5.910916
  C       0.111732     -5.112680      7.004998
  C      -0.542437     -4.230743      7.869031
  F       0.148555     -3.692726      8.896980
  C      -1.851789     -3.860785      7.673072
  C      -2.603035     -4.361853      6.584012
  C      -4.010483     -4.022329      6.495204
  O      -4.727496     -4.191150      5.460586
  C      -4.852404     -3.609938      7.676966
  F      -6.088827     -3.280565      7.229599
  S      -4.560371     -3.587287      9.265931
  H      -3.662265     -3.113342     -0.782797
  H      -3.654078     -0.749231     -1.476964
  H      -2.779911      0.468242      2.537270
  H      -8.307056     -7.045690      3.068485
  H     -10.349353     -6.407759      4.258198
  H      -8.894636     -2.406645      4.752945
  H      -0.061823     -6.264414      5.222279
  H       1.157977     -5.371290      7.171283
  H      -2.286428     -3.139932      8.361004
  N      -4.904189     -6.427028      4.715253
  H      -5.893571     -6.661306      4.799660
  H      -4.292222     -6.901375      5.379644
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.993104757659
  N      -3.299785     -4.063898      1.670540
  C      -2.893644     -4.954686      0.585521
  C      -2.548024     -6.292384      1.173604
  N      -3.593980     -6.641225      2.168365
  C      -4.809343     -7.064005      1.424547
  C      -6.083437     -6.892930      2.212282
  N      -6.101705     -5.563019      2.828964
  Mo     -4.110043     -4.808040      3.485023
  N      -2.534997     -5.743573      4.512086
  C      -2.023740     -7.023480      4.005830
  C      -3.041882     -7.678419      3.067056
  H      -1.804537     -7.706288      4.841971
  H      -1.066159     -6.887911      3.473837
  H      -3.862614     -8.148412      3.614629
  H      -2.536509     -8.448083      2.464338
  H      -6.920934     -6.997262      1.501734
  H      -6.212469     -7.694391      2.959577
  H      -4.876940     -6.424377      0.537459
  H      -4.671230     -8.097863      1.072506
  H      -2.021629     -4.538870      0.061274
  H      -3.699948     -5.046165     -0.162785
  H      -1.573808     -6.241024      1.670028
  H      -2.501454     -7.079899      0.403046
  C      -3.264787     -2.722830      1.320695
  C      -3.446743     -2.349781     -0.039323
  C      -3.448862     -1.026555     -0.441715
  C      -3.235189     -0.031128      0.519723
  F      -3.299261      1.261723      0.141700
  C      -2.976686     -0.335723      1.835308
  C      -2.967952     -1.677541      2.265152
  C      -2.603379     -2.046361      3.601330
  O      -2.939123     -3.191343      4.104066
  C      -1.726612     -1.230078      4.451590
  F      -1.674054     -1.744790      5.711848
  S      -0.827207      0.084062      4.106302
  C      -7.288936     -5.122437      3.313984
  C      -8.376041     -6.044312      3.485538
  C      -9.560982     -5.674295      4.080179
  C      -9.726574     -4.356254      4.532934
  F     -10.872007     -4.029749      5.170624
  C      -8.748396     -3.409853      4.366999
  C      -7.521140     -3.755792      3.747156
  C      -6.533109     -2.790122      3.399772
  O      -5.340561     -3.158607      3.097683
  C      -6.808732     -1.345873      3.232018
  F      -5.655430     -0.677718      2.978928
  S      -8.199049     -0.510477      3.238927
  C      -1.927869     -5.232228      5.631734
  C      -0.580205     -5.599790      5.908754
  C       0.112936     -5.108482      7.001983
  C      -0.542070     -4.228708      7.867934
  F       0.149350     -3.689127      8.894504
  C      -1.852552     -3.861962      7.674626
  C      -2.602917     -4.362189      6.584362
  C      -4.009947     -4.024578      6.494943
  O      -4.728990     -4.192311      5.460665
  C      -4.850913     -3.612664      7.676545
  F      -6.089387     -3.288476      7.230273
  S      -4.561876     -3.594716      9.266234
  H      -3.659926     -3.113451     -0.781750
  H      -3.650542     -0.748111     -1.476674
  H      -2.791287      0.470696      2.539666
  H      -8.308776     -7.044239      3.067025
  H     -10.351407     -6.405282      4.256707
  H      -8.894403     -2.405263      4.752609
  H      -0.059384     -6.257119      5.217226
  H       1.160078     -5.364539      7.166758
  H      -2.286256     -3.139696      8.361610
  N      -4.904917     -6.427896      4.715486
  H      -5.893579     -6.661397      4.799523
  H      -4.292985     -6.901843      5.380316
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7542.998358459939
  N      -3.300683     -4.063282      1.672767
  C      -2.893678     -4.951387      0.586747
  C      -2.540743     -6.280583      1.181797
  N      -3.589624     -6.631416      2.172957
  C      -4.798511     -7.058042      1.417346
  C      -6.076635     -6.875609      2.189854
  N      -6.096610     -5.545655      2.803231
  Mo     -4.115098     -4.800810      3.495249
  N      -2.538634     -5.732622      4.510818
  C      -2.028759     -7.015475      4.009023
  C      -3.040789     -7.670302      3.071730
  H      -1.814513     -7.698721      4.846317
  H      -1.069798     -6.879955      3.478506
  H      -3.865670     -8.132466      3.619830
  H      -2.539737     -8.445348      2.468772
  H      -6.908650     -6.980979      1.473611
  H      -6.209051     -7.671049      2.942414
  H      -4.854525     -6.424176      0.525041
  H      -4.668991     -8.097082      1.075153
  H      -2.020744     -4.539241      0.060501
  H      -3.700673     -5.050484     -0.160348
  H      -1.569274     -6.224152      1.684650
  H      -2.485305     -7.068960      0.414468
  C      -3.267179     -2.731377      1.309982
  C      -3.455068     -2.369480     -0.052881
  C      -3.456306     -1.051906     -0.467693
  C      -3.235253     -0.046837      0.482210
  F      -3.294537      1.241720      0.088618
  C      -2.977666     -0.338250      1.799817
  C      -2.968336     -1.677611      2.240398
  C      -2.600868     -2.036616      3.575673
  O      -2.945512     -3.172152      4.091829
  C      -1.727039     -1.210892      4.419950
  F      -1.683062     -1.705436      5.688131
  S      -0.806525      0.081533      4.053690
  C      -7.284629     -5.122049      3.297116
  C      -8.375241     -6.044775      3.439397
  C      -9.556953     -5.689380      4.048595
  C      -9.712684     -4.387477      4.548674
  F     -10.852710     -4.078707      5.204834
  C      -8.735065     -3.437794      4.400530
  C      -7.517420     -3.764547      3.753633
  C      -6.532090     -2.789058      3.422841
  O      -5.338459     -3.144146      3.112410
  C      -6.810038     -1.339536      3.288545
  F      -5.652347     -0.660710      3.087478
  S      -8.204446     -0.511047      3.283112
  C      -1.937426     -5.231339      5.638344
  C      -0.597972     -5.612146      5.919454
  C       0.097896     -5.135404      7.014945
  C      -0.548293     -4.256074      7.887061
  F       0.144525     -3.736498      8.923039
  C      -1.856435     -3.881088      7.697129
  C      -2.606053     -4.368628      6.600887
  C      -4.007376     -4.022595      6.507615
  O      -4.725118     -4.171703      5.469640
  C      -4.845667     -3.615394      7.689001
  F      -6.060066     -3.208884      7.242947
  S      -4.566785     -3.636987      9.280494
  H      -3.673977     -3.140118     -0.787560
  H      -3.662291     -0.782842     -1.504103
  H      -2.799344      0.474381      2.498538
  H      -8.294147     -7.048507      3.030265
  H     -10.349244     -6.422977      4.205566
  H      -8.880485     -2.442692      4.809981
  H      -0.076797     -6.262187      5.220983
  H       1.141931     -5.403625      7.179719
  H      -2.290385     -3.163688      8.386542
  N      -4.914990     -6.384273      4.712895
  H      -5.902313     -6.607101      4.796282
  H      -4.320507     -6.830713      5.406922
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.003373670786
  N      -3.302412     -4.075327      1.678377
  C      -2.892934     -4.960764      0.589848
  C      -2.535525     -6.281615      1.191512
  N      -3.589203     -6.633352      2.178121
  C      -4.791793     -7.064576      1.408920
  C      -6.073503     -6.865059      2.164511
  N      -6.094320     -5.537398      2.773310
  Mo     -4.126469     -4.807973      3.510079
  N      -2.549604     -5.729530      4.511629
  C      -2.042933     -7.016830      4.017329
  C      -3.046486     -7.673110      3.083547
  H      -1.834705     -7.698613      4.857502
  H      -1.082337     -6.877523      3.489264
  H      -3.878454     -8.123958      3.632463
  H      -2.548069     -8.453602      2.481630
  H      -6.898745     -6.969411      1.441414
  H      -6.209902     -7.651357      2.926823
  H      -4.834021     -6.439332      0.510014
  H      -4.668200     -8.110231      1.081770
  H      -2.020591     -4.544688      0.064398
  H      -3.695092     -5.069747     -0.160553
  H      -1.570327     -6.216569      1.705581
  H      -2.469156     -7.072733      0.427968
  C      -3.267000     -2.750389      1.308468
  C      -3.460818     -2.386131     -0.054469
  C      -3.461739     -1.071172     -0.469363
  C      -3.232761     -0.062883      0.475676
  F      -3.286275      1.223888      0.075279
  C      -2.975760     -0.350535      1.793349
  C      -2.968261     -1.692528      2.234440
  C      -2.600524     -2.046698      3.569992
  O      -2.955907     -3.171264      4.089769
  C      -1.730689     -1.220539      4.417009
  F      -1.712010     -1.700844      5.691118
  S      -0.795286      0.060323      4.049769
  C      -7.284761     -5.126750      3.270846
  C      -8.383815     -6.041228      3.380864
  C      -9.563989     -5.693481      4.000469
  C      -9.707316     -4.406696      4.543141
  F     -10.846169     -4.108654      5.205391
  C      -8.723040     -3.462305      4.419697
  C      -7.513528     -3.779613      3.756531
  C      -6.526745     -2.797654      3.454338
  O      -5.334552     -3.135201      3.132582
  C      -6.802074     -1.340434      3.366826
  F      -5.637272     -0.658651      3.224376
  S      -8.200958     -0.521101      3.354460
  C      -1.948020     -5.223284      5.638199
  C      -0.610797     -5.608037      5.919351
  C       0.096699     -5.126031      7.001958
  C      -0.532390     -4.231604      7.869149
  F       0.171750     -3.709255      8.896923
  C      -1.839863     -3.851641      7.685482
  C      -2.600394     -4.349802      6.601493
  C      -4.000251     -4.001942      6.516855
  O      -4.718535     -4.148579      5.481963
  C      -4.829179     -3.591109      7.701475
  F      -6.042495     -3.171045      7.266532
  S      -4.559030     -3.678317      9.292676
  H      -3.686182     -3.153426     -0.790835
  H      -3.671237     -0.806195     -1.506106
  H      -2.801173      0.462258      2.492400
  H      -8.298198     -7.044912      2.973034
  H     -10.365413     -6.422781      4.127252
  H      -8.865286     -2.476128      4.852479
  H      -0.093935     -6.265424      5.224616
  H       1.139551     -5.401724      7.161440
  H      -2.268397     -3.127890      8.369459
  N      -4.928182     -6.340707      4.687282
  H      -5.918043     -6.555587      4.765998
  H      -4.352419     -6.778411      5.398818
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.006895959938
  N      -3.303828     -4.085120      1.677600
  C      -2.890556     -4.971067      0.589199
  C      -2.526391     -6.287924      1.198904
  N      -3.584681     -6.641524      2.181389
  C      -4.778975     -7.078235      1.401469
  C      -6.068080     -6.861943      2.139501
  N      -6.091921     -5.530561      2.742040
  Mo     -4.134199     -4.821183      3.524444
  N      -2.552782     -5.728248      4.514565
  C      -2.046542     -7.020430      4.028836
  C      -3.047991     -7.678702      3.095126
  H      -1.843008     -7.698217      4.873083
  H      -1.084599     -6.882326      3.504067
  H      -3.886316     -8.118037      3.644402
  H      -2.555616     -8.465980      2.499453
  H      -6.885839     -6.969019      1.408851
  H      -6.212724     -7.640302      2.910016
  H      -4.806595     -6.463879      0.495030
  H      -4.661837     -8.128504      1.089558
  H      -2.018603     -4.555763      0.062987
  H      -3.690221     -5.088689     -0.161904
  H      -1.565268     -6.215479      1.719340
  H      -2.449611     -7.082313      0.439387
  C      -3.276715     -2.762420      1.303983
  C      -3.476826     -2.393634     -0.059424
  C      -3.486013     -1.079018     -0.471371
  C      -3.257943     -0.068015      0.472853
  F      -3.317669      1.218011      0.069653
  C      -2.997835     -0.354525      1.788932
  C      -2.982871     -1.698813      2.226864
  C      -2.606802     -2.050647      3.559133
  O      -2.964188     -3.169411      4.083984
  C      -1.733729     -1.218036      4.399994
  F      -1.724579     -1.678533      5.681087
  S      -0.789276      0.048730      4.012988
  C      -7.286862     -5.127047      3.243194
  C      -8.396054     -6.031400      3.325786
  C      -9.575866     -5.687204      3.949962
  C      -9.709473     -4.414734      4.526199
  F     -10.846643     -4.124947      5.195832
  C      -8.715740     -3.476953      4.428243
  C      -7.510017     -3.788825      3.756306
  C      -6.517697     -2.804838      3.483650
  O      -5.326679     -3.131152      3.153146
  C      -6.785701     -1.341834      3.434968
  F      -5.613501     -0.662562      3.354667
  S      -8.183507     -0.523271      3.397423
  C      -1.951417     -5.221124      5.642694
  C      -0.616090     -5.611493      5.926505
  C       0.096388     -5.131288      7.006225
  C      -0.524674     -4.232186      7.875340
  F       0.184191     -3.714254      8.901761
  C      -1.830698     -3.847541      7.693793
  C      -2.592963     -4.343228      6.609040
  C      -3.988943     -3.987331      6.526752
  O      -4.710712     -4.124105      5.494112
  C      -4.804869     -3.573785      7.717893
  F      -5.987735     -3.063820      7.296082
  S      -4.517760     -3.682442      9.304736
  H      -3.702603     -3.159058     -0.797612
  H      -3.702097     -0.814149     -1.506901
  H      -2.830278      0.457421      2.490950
  H      -8.313216     -7.032494      2.912089
  H     -10.385836     -6.410965      4.051199
  H      -8.852956     -2.499891      4.882926
  H      -0.098710     -6.269802      5.232836
  H       1.137716     -5.413798      7.164519
  H      -2.261246     -3.121386      8.375326
  N      -4.931277     -6.314047      4.661224
  H      -5.922187     -6.527656      4.734158
  H      -4.371111     -6.742467      5.392865
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.009703246739
  N      -3.305730     -4.088091      1.676846
  C      -2.889234     -4.976395      0.592465
  C      -2.517367     -6.289187      1.209337
  N      -3.580731     -6.643693      2.185551
  C      -4.768499     -7.084274      1.399057
  C      -6.065240     -6.851329      2.121509
  N      -6.089310     -5.515843      2.714031
  Mo     -4.141287     -4.826760      3.539099
  N      -2.552132     -5.724622      4.522066
  C      -2.048443     -7.020905      4.039801
  C      -3.049998     -7.679214      3.104455
  H      -1.849098     -7.696361      4.886838
  H      -1.084992     -6.883202      3.518591
  H      -3.892553     -8.110690      3.653130
  H      -2.560367     -8.470914      2.513782
  H      -6.876510     -6.960978      1.384106
  H      -6.220191     -7.621216      2.899577
  H      -4.782625     -6.482987      0.483868
  H      -4.651722     -8.139590      1.105264
  H      -2.021519     -4.554846      0.063557
  H      -3.686676     -5.104720     -0.158963
  H      -1.561415     -6.203794      1.736407
  H      -2.429244     -7.088345      0.455033
  C      -3.286631     -2.768891      1.296444
  C      -3.494984     -2.404847     -0.067363
  C      -3.511507     -1.091264     -0.482304
  C      -3.279709     -0.074965      0.456761
  F      -3.342064      1.208785      0.046202
  C      -3.014323     -0.355694      1.773057
  C      -2.993731     -1.699346      2.213985
  C      -2.606639     -2.046971      3.544458
  O      -2.965258     -3.159750      4.077636
  C      -1.727667     -1.204710      4.373698
  F      -1.722074     -1.644928      5.661303
  S      -0.767390      0.041691      3.962763
  C      -7.286328     -5.119780      3.220458
  C      -8.398767     -6.018986      3.280123
  C      -9.579439     -5.683090      3.909792
  C      -9.711091     -4.422860      4.512085
  F     -10.849671     -4.142688      5.183485
  C      -8.713285     -3.486887      4.434668
  C      -7.509745     -3.789530      3.754280
  C      -6.514160     -2.802299      3.504727
  O      -5.322234     -3.120860      3.171307
  C      -6.777036     -1.334871      3.489109
  F      -5.601128     -0.658866      3.488203
  S      -8.170670     -0.513130      3.416120
  C      -1.948758     -5.222100      5.651043
  C      -0.613926     -5.622628      5.936000
  C       0.103226     -5.143490      7.013695
  C      -0.509629     -4.234909      7.879547
  F       0.204587     -3.717183      8.902258
  C      -1.813282     -3.842944      7.698190
  C      -2.583378     -4.340282      6.618651
  C      -3.979537     -3.975147      6.542646
  O      -4.701574     -4.097307      5.510270
  C      -4.792012     -3.559634      7.739306
  F      -5.964826     -3.030289      7.317342
  S      -4.544635     -3.770688      9.322505
  H      -3.722350     -3.172410     -0.803240
  H      -3.734048     -0.832025     -1.517864
  H      -2.850226      0.458465      2.473396
  H      -8.314167     -7.017188      2.860332
  H     -10.394449     -6.404000      3.986877
  H      -8.849501     -2.518605      4.907612
  H      -0.100511     -6.287552      5.245631
  H       1.142642     -5.433134      7.171941
  H      -2.237365     -3.110900      8.377933
  N      -4.940970     -6.299529      4.654253
  H      -5.933999     -6.514306      4.721317
  H      -4.398343     -6.714933      5.407860
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.012307386593
  N      -3.308117     -4.089635      1.677153
  C      -2.886468     -4.979077      0.598234
  C      -2.508921     -6.290123      1.222402
  N      -3.577768     -6.651036      2.190302
  C      -4.759004     -7.095890      1.399098
  C      -6.063811     -6.847059      2.105339
  N      -6.088435     -5.504336      2.685532
  Mo     -4.150028     -4.841181      3.554855
  N      -2.549401     -5.728678      4.531076
  C      -2.048618     -7.029149      4.050736
  C      -3.053240     -7.684893      3.112901
  H      -1.852564     -7.703159      4.899351
  H      -1.084518     -6.895934      3.530734
  H      -3.899372     -8.107805      3.662283
  H      -2.568076     -8.483511      2.528575
  H      -6.868103     -6.961959      1.361093
  H      -6.232191     -7.608622      2.889028
  H      -4.761354     -6.510029      0.474289
  H      -4.644767     -8.156086      1.123426
  H      -2.019739     -4.555407      0.069427
  H      -3.681520     -5.114011     -0.154949
  H      -1.557648     -6.193479      1.755779
  H      -2.407350     -7.091252      0.471945
  C      -3.299245     -2.772137      1.297108
  C      -3.511089     -2.409437     -0.066768
  C      -3.539256     -1.095075     -0.479555
  C      -3.313746     -0.076515      0.460117
  F      -3.388553      1.206648      0.049321
  C      -3.042477     -0.355828      1.775391
  C      -3.009568     -1.699363      2.214503
  C      -2.608135     -2.051000      3.539706
  O      -2.964185     -3.159459      4.076851
  C      -1.714729     -1.211930      4.362474
  F      -1.724016     -1.637020      5.654314
  S      -0.737472      0.014360      3.936740
  C      -7.287429     -5.113498      3.196876
  C      -8.404729     -6.006415      3.234484
  C      -9.589418     -5.673025      3.859449
  C      -9.721705     -4.421775      4.477874
  F     -10.864191     -4.144885      5.144605
  C      -8.718233     -3.488954      4.421399
  C      -7.510732     -3.789502      3.746357
  C      -6.509429     -2.802387      3.522640
  O      -5.316458     -3.117527      3.190447
  C      -6.769433     -1.334552      3.537066
  F      -5.594914     -0.659972      3.605589
  S      -8.157971     -0.512868      3.405474
  C      -1.940577     -5.226701      5.656523
  C      -0.603506     -5.627988      5.938353
  C       0.118372     -5.139849      7.009709
  C      -0.490495     -4.224143      7.872701
  F       0.228984     -3.700967      8.888488
  C      -1.794582     -3.834402      7.695158
  C      -2.569501     -4.337631      6.620812
  C      -3.964812     -3.968695      6.553478
  O      -4.695146     -4.076999      5.526688
  C      -4.763744     -3.548645      7.760442
  F      -5.899780     -2.939204      7.349384
  S      -4.520382     -3.810626      9.335662
  H      -3.735138     -3.179271     -0.801611
  H      -3.768423     -0.835735     -1.513719
  H      -2.886112      0.458462      2.477366
  H      -8.321345     -7.002228      2.808636
  H     -10.409811     -6.389934      3.914949
  H      -8.854333     -2.525055      4.904044
  H      -0.091489     -6.295536      5.249888
  H       1.158030     -5.429635      7.165964
  H      -2.217203     -3.098240      8.372151
  N      -4.962324     -6.309548      4.655254
  H      -5.956141     -6.524761      4.713064
  H      -4.439860     -6.713653      5.429449
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.014431822105
  N      -3.311425     -4.087366      1.671910
  C      -2.884330     -4.980662      0.600945
  C      -2.498353     -6.285368      1.235763
  N      -3.571033     -6.654128      2.195538
  C      -4.746892     -7.104767      1.401231
  C      -6.056814     -6.842888      2.093963
  N      -6.082045     -5.494176      2.662284
  Mo     -4.154510     -4.852537      3.567159
  N      -2.544187     -5.731893      4.540406
  C      -2.046657     -7.034761      4.060593
  C      -3.051267     -7.686707      3.120748
  H      -1.855384     -7.708614      4.910182
  H      -1.081026     -6.905402      3.542924
  H      -3.899942     -8.103429      3.671131
  H      -2.567531     -8.490722      2.541900
  H      -6.854619     -6.962664      1.343428
  H      -6.237220     -7.597313      2.881465
  H      -4.740730     -6.535151      0.466512
  H      -4.633329     -8.169761      1.144280
  H      -2.020469     -4.554348      0.069283
  H      -3.677080     -5.127352     -0.153191
  H      -1.552913     -6.171983      1.775981
  H      -2.380815     -7.089674      0.491202
  C      -3.318163     -2.772721      1.291131
  C      -3.536601     -2.411680     -0.072379
  C      -3.579868     -1.096688     -0.482539
  C      -3.359045     -0.075921      0.456543
  F      -3.446092      1.206573      0.045938
  C      -3.077838     -0.353290      1.770052
  C      -3.033703     -1.696265      2.208016
  C      -2.612456     -2.048488      3.525483
  O      -2.955489     -3.153297      4.069364
  C      -1.707980     -1.199952      4.332240
  F      -1.712421     -1.606352      5.628760
  S      -0.730232      0.011645      3.874619
  C      -7.282498     -5.107086      3.179429
  C      -8.403188     -5.995213      3.205547
  C      -9.591607     -5.660660      3.824405
  C      -9.726219     -4.412270      4.446187
  F     -10.872984     -4.133115      5.104738
  C      -8.718779     -3.482598      4.401792
  C      -7.506799     -3.785912      3.735760
  C      -6.500622     -2.800091      3.532053
  O      -5.307500     -3.113132      3.204399
  C      -6.755160     -1.332951      3.567334
  F      -5.585123     -0.665945      3.729968
  S      -8.134511     -0.507378      3.380283
  C      -1.931947     -5.234789      5.664468
  C      -0.596430     -5.642211      5.948759
  C       0.123666     -5.154943      7.021894
  C      -0.484433     -4.237490      7.884612
  F       0.235058     -3.718206      8.902530
  C      -1.786601     -3.844890      7.704536
  C      -2.558561     -4.343606      6.625535
  C      -3.948626     -3.963749      6.559998
  O      -4.685501     -4.053964      5.537393
  C      -4.729753     -3.536246      7.777457
  F      -5.830274     -2.856673      7.383357
  S      -4.505163     -3.885565      9.336913
  H      -3.756169     -3.183954     -0.805731
  H      -3.816683     -0.837733     -1.515239
  H      -2.922435      0.461705      2.472252
  H      -8.323535     -6.989203      2.775344
  H     -10.416052     -6.373995      3.865727
  H      -8.854486     -2.519643      4.887009
  H      -0.086131     -6.313983      5.263438
  H       1.161351     -5.449771      7.181652
  H      -2.210297     -3.109735      8.382962
  N      -4.977669     -6.318460      4.664142
  H      -5.972199     -6.533890      4.714157
  H      -4.471128     -6.709960      5.455982
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.016081276899
  N      -3.315204     -4.084509      1.670357
  C      -2.882019     -4.980131      0.605997
  C      -2.490489     -6.278177      1.250520
  N      -3.567547     -6.656377      2.201589
  C      -4.739294     -7.111837      1.403562
  C      -6.051762     -6.839421      2.086475
  N      -6.075620     -5.487653      2.645912
  Mo     -4.160337     -4.866035      3.578746
  N      -2.545204     -5.740899      4.550558
  C      -2.049562     -7.043954      4.069048
  C      -3.051852     -7.690543      3.126709
  H      -1.863508     -7.719856      4.918233
  H      -1.081825     -6.916032      3.554653
  H      -3.902530     -8.103710      3.677103
  H      -2.568911     -8.497466      2.550209
  H      -6.844764     -6.960843      1.330768
  H      -6.241885     -7.588841      2.876192
  H      -4.725984     -6.555859      0.460789
  H      -4.626969     -8.180848      1.162330
  H      -2.019080     -4.552578      0.072743
  H      -3.670930     -5.137538     -0.150504
  H      -1.552261     -6.149633      1.799804
  H      -2.356121     -7.084514      0.510860
  C      -3.334710     -2.773007      1.291885
  C      -3.556078     -2.410098     -0.071027
  C      -3.614504     -1.094261     -0.475395
  C      -3.403945     -0.073491      0.466392
  F      -3.505930      1.209014      0.058798
  C      -3.116075     -0.351039      1.778183
  C      -3.056459     -1.695102      2.211588
  C      -2.616224     -2.050967      3.521039
  O      -2.943475     -3.154672      4.066990
  C      -1.698651     -1.199939      4.317627
  F      -1.696190     -1.600388      5.614714
  S      -0.709286     -0.009559      3.837463
  C      -7.276948     -5.103771      3.167876
  C      -8.398934     -5.989167      3.186416
  C      -9.591311     -5.653300      3.798258
  C      -9.729850     -4.404802      4.418032
  F     -10.880787     -4.123453      5.068234
  C      -8.720070     -3.477682      4.382006
  C      -7.503312     -3.784224      3.726411
  C      -6.492087     -2.800110      3.540439
  O      -5.298579     -3.111561      3.219820
  C      -6.737525     -1.332205      3.591933
  F      -5.567909     -0.680128      3.812073
  S      -8.092492     -0.495107      3.307650
  C      -1.928189     -5.245315      5.671466
  C      -0.592575     -5.653892      5.954139
  C       0.130346     -5.159960      7.021583
  C      -0.472563     -4.234358      7.879295
  F       0.252730     -3.708339      8.890203
  C      -1.774702     -3.842048      7.701554
  C      -2.550634     -4.348606      6.627830
  C      -3.937711     -3.962758      6.564174
  O      -4.679257     -4.038565      5.544603
  C      -4.709854     -3.531083      7.787303
  F      -5.754788     -2.761951      7.409469
  S      -4.525092     -3.966049      9.329479
  H      -3.768294     -3.183209     -0.805831
  H      -3.856361     -0.833899     -1.506510
  H      -2.968087      0.463787      2.482382
  H      -8.321477     -6.981589      2.752500
  H     -10.417624     -6.364875      3.830614
  H      -8.856013     -2.515046      4.867878
  H      -0.086466     -6.332718      5.272737
  H       1.167763     -5.456209      7.180721
  H      -2.193460     -3.101289      8.376386
  N      -4.992411     -6.325927      4.671657
  H      -5.988230     -6.539681      4.712285
  H      -4.499514     -6.705555      5.477927
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670623-pSMz/orca E -7543.017394623656
  N      -3.319680     -4.081278      1.664934
  C      -2.882025     -4.980272      0.607235
  C      -2.484387     -6.270360      1.263568
  N      -3.564160     -6.657834      2.207883
  C      -4.731915     -7.119767      1.406924
  C      -6.045369     -6.838971      2.083088
  N      -6.067101     -5.484067      2.634858
  Mo     -4.163647     -4.878991      3.587358
  N      -2.544967     -5.749465      4.557918
  C      -2.050387     -7.052299      4.075964
  C      -3.050907     -7.694157      3.131714
  H      -1.868760     -7.730524      4.924415
  H      -1.080738     -6.926288      3.564524
  H      -3.903721     -8.103249      3.682172
  H      -2.570516     -8.503305      2.556165
  H      -6.835341     -6.961903      1.324003
  H      -6.243459     -7.584342      2.874707
  H      -4.713247     -6.577040      0.456632
  H      -4.622098     -8.191984      1.180193
  H      -2.018808     -4.555113      0.072269
  H      -3.667880     -5.146916     -0.151080
  H      -1.553262     -6.127449      1.821769
  H      -2.333178     -7.078869      0.529625
  C      -3.350220     -2.773543      1.287748
  C      -3.570247     -2.409099     -0.075789
  C      -3.642444     -1.093135     -0.475598
  C      -3.444957     -0.071824      0.468787
  F      -3.563403      1.210708      0.064492
  C      -3.150393     -0.349012      1.778870
  C      -3.076659     -1.693927      2.208821
  C      -2.616871     -2.053088      3.510242
  O      -2.924204     -3.157279      4.058948
  C      -1.684314     -1.199252      4.295202
  F      -1.690291     -1.577101      5.597401
  S      -0.698560     -0.017803      3.793355
  C      -7.269414     -5.102674      3.160412
  C      -8.392630     -5.986137      3.175400
  C      -9.590175     -5.645264      3.775191
  C      -9.733495     -4.393060      4.385538
  F     -10.891210     -4.104400      5.020539
  C      -8.721497     -3.468226      4.353732
  C      -7.497391     -3.783362      3.716311
  C      -6.481576     -2.801483      3.547542
  O      -5.286975     -3.110899      3.234939
  C      -6.724850     -1.333457      3.613460
  F      -5.580470     -0.691254      3.961964
  S      -8.070101     -0.495927      3.291069
  C      -1.923759     -5.254072      5.676473
  C      -0.589551     -5.664783      5.959261
  C       0.134250     -5.169308      7.024712
  C      -0.465694     -4.241727      7.882618
  F       0.262287     -3.717996      8.893321
  C      -1.767442     -3.848376      7.706595
  C      -2.542101     -4.353715      6.630204
  C      -3.924020     -3.959050      6.562552
  O      -4.670163     -4.021743      5.545138
  C      -4.687932     -3.517636      7.786085
  F      -5.675770     -2.670142      7.423398
  S      -4.549658     -4.029411      9.308469
  H      -3.773316     -3.184167     -0.811520
  H      -3.887020     -0.831068     -1.505839
  H      -3.007329      0.465704      2.484139
  H      -8.317099     -6.979129      2.741802
  H     -10.418010     -6.355349      3.802686
  H      -8.859457     -2.501153      4.830993
  H      -0.086024     -6.347447      5.279819
  H       1.170578     -5.469096      7.184797
  H      -2.186643     -3.108202      8.381951
  N      -5.000719     -6.328688      4.680105
  H      -5.997035     -6.538940      4.712305
  H      -4.517917     -6.694975      5.498425
