71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670654-hqPU/orca E -7244.554107152740
  N      -3.058031     -3.540972      1.980329
  C      -3.053206     -4.156717      0.661078
  C      -2.548582     -5.578624      0.884528
  N      -3.346480     -6.116489      2.011967
  C      -4.353665     -7.060954      1.490834
  C      -5.472921     -7.138085      2.514549
  N      -5.779898     -5.750741      2.818368
  Mo     -4.352782     -4.343813      3.200587
  N      -2.876314     -4.931319      4.364055
  C      -1.811247     -5.801244      3.879376
  C      -2.468992     -6.825930      2.967843
  H      -1.313191     -6.315656      4.708163
  H      -1.061640     -5.207407      3.334636
  H      -3.075296     -7.494736      3.585505
  H      -1.722795     -7.425110      2.434915
  H      -6.340308     -7.649796      2.084440
  H      -5.163665     -7.681966      3.418845
  H      -4.768519     -6.657742      0.561268
  H      -3.906132     -8.040689      1.292477
  H      -2.445258     -3.600882     -0.056752
  H      -4.085548     -4.168270      0.280371
  H      -1.490709     -5.548877      1.156917
  H      -2.658398     -6.197407     -0.009319
  C      -2.066701     -2.624378      2.243187
  C      -0.832695     -2.620448      1.568380
  C       0.152471     -1.707193      1.872296
  C      -0.046292     -0.749240      2.863779
  C      -1.247717     -0.700987      3.530340
  C      -2.272295     -1.611084      3.230247
  C      -3.556973     -1.550723      3.874982
  O      -4.238920     -2.632340      4.003828
  C      -4.173838     -0.353705      4.335772
  F      -5.363574     -0.604678      4.954619
  S      -3.735903      1.211282      4.120912
  C      -7.070255     -5.493593      3.189647
  C      -7.858914     -6.466126      3.834417
  C      -9.140916     -6.192344      4.247264
  C      -9.712876     -4.942588      4.011085
  C      -8.993979     -3.980539      3.343080
  C      -7.684806     -4.230078      2.905005
  C      -6.929821     -3.297353      2.104947
  O      -5.658576     -3.395497      2.093997
  C      -7.484308     -2.283536      1.254873
  F      -8.826704     -2.210740      1.145778
  S      -6.556795     -1.240751      0.391476
  C      -2.599086     -4.251363      5.529889
  C      -1.279421     -3.988031      5.937279
  C      -1.007707     -3.222415      7.048395
  C      -2.044066     -2.697478      7.817546
  C      -3.346538     -2.978180      7.483220
  C      -3.661276     -3.772288      6.367735
  C      -5.015386     -4.181492      6.085149
  O      -5.335986     -4.587677      4.908901
  C      -6.055083     -4.256897      7.064301
  F      -7.248713     -4.582763      6.496908
  S      -6.016474     -4.097251      8.697543
  H      -0.618316     -3.364986      0.819089
  H       1.095505     -1.753117      1.349715
  H       0.739438     -0.057612      3.119598
  H      -1.394800      0.009911      4.327469
  H      -7.427335     -7.423141      4.079707
  H      -9.700868     -6.945603      4.779667
  H     -10.711039     -4.727739      4.357310
  H      -9.434258     -3.011236      3.175226
  H      -0.452071     -4.329548      5.338238
  H       0.016784     -3.004049      7.305478
  H      -1.829146     -2.068722      8.666092
  H      -4.150552     -2.561821      8.066407
  N      -4.497078     -4.739677      1.112677
  H      -5.296078     -4.510114      0.511365
  H      -3.779492     -5.192595      0.535951
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670654-hqPU/orca E -7244.626534039960
  N      -3.037060     -3.523157      1.967449
  C      -3.018512     -4.136482      0.643721
  C      -2.512654     -5.598796      0.877221
  N      -3.328894     -6.149007      2.008911
  C      -4.343770     -7.110657      1.493873
  C      -5.471445     -7.159577      2.515037
  N      -5.800777     -5.761505      2.811631
  Mo     -4.364738     -4.341364      3.191263
  N      -2.871958     -4.940305      4.355149
  C      -1.803445     -5.813602      3.875690
  C      -2.452492     -6.850144      2.973230
  H      -1.307114     -6.321727      4.710868
  H      -1.050956     -5.222258      3.328916
  H      -3.061012     -7.517498      3.592080
  H      -1.699745     -7.452408      2.448756
  H      -6.336149     -7.681666      2.089191
  H      -5.160764     -7.689035      3.429667
  H      -4.760609     -6.731838      0.559067
  H      -3.892769     -8.094809      1.312837
  H      -2.393428     -3.571334     -0.065742
  H      -4.081046     -4.132992      0.223525
  H      -1.457462     -5.566011      1.166369
  H      -2.606711     -6.222691     -0.021244
  C      -2.040906     -2.606724      2.244898
  C      -0.798751     -2.610518      1.579885
  C       0.190260     -1.697715      1.891686
  C      -0.017905     -0.736369      2.882251
  C      -1.230928     -0.683971      3.538210
  C      -2.258957     -1.592013      3.230092
  C      -3.554165     -1.527202      3.864256
  O      -4.245141     -2.615275      3.992755
  C      -4.179141     -0.326351      4.322994
  F      -5.373194     -0.585598      4.934071
  S      -3.742727      1.240491      4.115505
  C      -7.097966     -5.497618      3.186300
  C      -7.883191     -6.475070      3.832805
  C      -9.167721     -6.204315      4.253530
  C      -9.744090     -4.951019      4.024963
  C      -9.027667     -3.981848      3.356559
  C      -7.716363     -4.225132      2.908606
  C      -6.972572     -3.273315      2.112273
  O      -5.692950     -3.364795      2.085350
  C      -7.544970     -2.249547      1.275932
  F      -8.892532     -2.199151      1.192693
  S      -6.646583     -1.183388      0.406253
  C      -2.595649     -4.255465      5.526965
  C      -1.272026     -3.997600      5.931419
  C      -0.992944     -3.228774      7.044269
  C      -2.027713     -2.696278      7.815090
  C      -3.336625     -2.972477      7.481331
  C      -3.659588     -3.769271      6.366429
  C      -5.023126     -4.173059      6.086166
  O      -5.352216     -4.581427      4.906826
  C      -6.071914     -4.246257      7.069513
  F      -7.264220     -4.564555      6.492308
  S      -6.039849     -4.090378      8.701658
  H      -0.580817     -3.361615      0.830612
  H       1.141974     -1.747699      1.376330
  H       0.770241     -0.043528      3.146752
  H      -1.385065      0.031228      4.334380
  H      -7.446825     -7.436049      4.073085
  H      -9.725851     -6.964099      4.787462
  H     -10.744809     -4.738204      4.378625
  H      -9.471704     -3.009019      3.195934
  H      -0.445187     -4.346594      5.327970
  H       0.037584     -3.014395      7.299719
  H      -1.807904     -2.064069      8.665717
  H      -4.139821     -2.549317      8.066713
  N      -4.518426     -4.738719      1.076381
  H      -5.323993     -4.506547      0.467325
  H      -3.774860     -5.206475      0.497435
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670654-hqPU/orca E -7244.681710203814
  N      -3.012602     -3.507579      1.951475
  C      -2.981531     -4.117645      0.631203
  C      -2.482744     -5.617161      0.875050
  N      -3.314286     -6.176101      2.006101
  C      -4.335824     -7.148113      1.497710
  C      -5.472858     -7.174387      2.514027
  N      -5.824093     -5.771888      2.803424
  Mo     -4.377884     -4.339191      3.181317
  N      -2.866467     -4.949230      4.346583
  C      -1.795989     -5.824122      3.871752
  C      -2.438693     -6.869404      2.977340
  H      -1.300908     -6.326126      4.712642
  H      -1.040875     -5.235866      3.322865
  H      -3.049834     -7.535344      3.596717
  H      -1.680576     -7.474509      2.460279
  H      -6.334966     -7.704867      2.090844
  H      -5.161860     -7.691367      3.437226
  H      -4.751897     -6.787355      0.556470
  H      -3.882255     -8.135364      1.332629
  H      -2.340049     -3.545441     -0.066429
  H      -4.070851     -4.098463      0.171387
  H      -1.431144     -5.581626      1.179669
  H      -2.562898     -6.245822     -0.025692
  C      -2.013108     -2.594013      2.244735
  C      -0.762409     -2.606498      1.592114
  C       0.229129     -1.694526      1.912958
  C       0.009988     -0.729382      2.901028
  C      -1.214083     -0.672221      3.543937
  C      -2.244843     -1.577767      3.227590
  C      -3.547676     -1.505508      3.851881
  O      -4.249838     -2.595303      3.983026
  C      -4.176331     -0.299318      4.308100
  F      -5.373629     -0.562323      4.913882
  S      -3.735068      1.265979      4.104792
  C      -7.124477     -5.503849      3.179477
  C      -7.903635     -6.488973      3.824533
  C      -9.189931     -6.225144      4.254206
  C      -9.771868     -4.969279      4.037417
  C      -9.059903     -3.991016      3.371566
  C      -7.746804     -4.223944      2.912037
  C      -7.017300     -3.250727      2.122629
  O      -5.732504     -3.330302      2.074917
  C      -7.609046     -2.215321      1.303057
  F      -8.960863     -2.190566      1.246504
  S      -6.744189     -1.123451      0.431920
  C      -2.593004     -4.258630      5.523124
  C      -1.267050     -4.005377      5.926270
  C      -0.982817     -3.233081      7.040569
  C      -2.016742     -2.693670      7.810918
  C      -3.330358     -2.965809      7.475427
  C      -3.658476     -3.764919      6.361639
  C      -5.029093     -4.160980      6.084556
  O      -5.369703     -4.572682      4.905239
  C      -6.083469     -4.227732      7.074724
  F      -7.276248     -4.537141      6.491972
  S      -6.048505     -4.070426      8.703727
  H      -0.540619     -3.363619      0.845031
  H       1.189271     -1.748906      1.407121
  H       0.799055     -0.035865      3.174808
  H      -1.375907      0.047684      4.337635
  H      -7.460680     -7.452494      4.056467
  H      -9.744042     -6.993161      4.787154
  H     -10.774087     -4.760891      4.399215
  H      -9.508955     -3.016123      3.221681
  H      -0.440763     -4.361532      5.320642
  H       0.052174     -3.022673      7.295538
  H      -1.794359     -2.058675      8.663210
  H      -4.133848     -2.536718      8.061125
  N      -4.540506     -4.741710      1.040405
  H      -5.349292     -4.509390      0.426297
  H      -3.775516     -5.221005      0.464354
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670654-hqPU/orca E -7244.723958212851
  N      -2.988530     -3.494269      1.935140
  C      -2.945449     -4.098752      0.623714
  C      -2.459829     -5.632396      0.875975
  N      -3.302018     -6.199474      2.003290
  C      -4.329079     -7.178871      1.504520
  C      -5.474746     -7.183930      2.514982
  N      -5.846204     -5.780367      2.795102
  Mo     -4.391124     -4.336141      3.169762
  N      -2.862004     -4.954856      4.336726
  C      -1.790220     -5.830277      3.866261
  C      -2.427032     -6.884227      2.980466
  H      -1.295682     -6.325196      4.712631
  H      -1.032992     -5.245595      3.314777
  H      -3.040302     -7.548362      3.600935
  H      -1.664357     -7.492065      2.470580
  H      -6.333996     -7.722963      2.094871
  H      -5.164283     -7.688404      3.446421
  H      -4.743442     -6.835450      0.556348
  H      -3.874204     -8.169096      1.356360
  H      -2.288333     -3.521519     -0.059833
  H      -4.057446     -4.061809      0.127288
  H      -1.411718     -5.594057      1.193282
  H      -2.528240     -6.264980     -0.025659
  C      -1.987486     -2.585930      2.245136
  C      -0.728014     -2.607036      1.607238
  C       0.264220     -1.696399      1.937699
  C       0.033549     -0.727200      2.921430
  C      -1.200231     -0.664775      3.549154
  C      -2.232670     -1.567844      3.224347
  C      -3.540881     -1.487562      3.837931
  O      -4.253803     -2.574678      3.972650
  C      -4.170971     -0.275696      4.291026
  F      -5.370628     -0.539486      4.892480
  S      -3.722260      1.286398      4.090403
  C      -7.146795     -5.510602      3.171372
  C      -7.919715     -6.503639      3.813850
  C      -9.206476     -6.247907      4.252045
  C      -9.793398     -4.990496      4.048197
  C      -9.086511     -4.003888      3.386462
  C      -7.772432     -4.225345      2.915481
  C      -7.057360     -3.231809      2.135259
  O      -5.771474     -3.295772      2.064889
  C      -7.668018     -2.184519      1.332995
  F      -9.022507     -2.184353      1.299492
  S      -6.835756     -1.069131      0.464964
  C      -2.591721     -4.259829      5.516390
  C      -1.264304     -4.011717      5.919063
  C      -0.975501     -3.237830      7.034530
  C      -2.007834     -2.692135      7.803981
  C      -3.324594     -2.958902      7.466093
  C      -3.657249     -3.759009      6.353401
  C      -5.032736     -4.146287      6.079190
  O      -5.384751     -4.560530      4.902117
  C      -6.091721     -4.207377      7.074986
  F      -7.284273     -4.507293      6.486273
  S      -6.053927     -4.050465      8.700869
  H      -0.501753     -3.369601      0.864062
  H       1.232282     -1.755375      1.443094
  H       0.822287     -0.033448      3.204471
  H      -1.370016      0.060311      4.338561
  H      -7.470357     -7.468579      4.036519
  H      -9.755879     -7.023893      4.782807
  H     -10.796052     -4.786889      4.417820
  H      -9.540535     -3.027956      3.248530
  H      -0.439111     -4.374446      5.312236
  H       0.062891     -3.032452      7.289353
  H      -1.783455     -2.056159      8.658081
  H      -4.127665     -2.524503      8.051656
  N      -4.565316     -4.744885      1.006269
  H      -5.375843     -4.513245      0.390564
  H      -3.785024     -5.232731      0.436392
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670654-hqPU/orca E -7244.757197363121
  N      -2.965917     -3.484203      1.919610
  C      -2.911104     -4.082089      0.619651
  C      -2.443952     -5.645259      0.877986
  N      -3.291853     -6.219179      1.999586
  C      -4.323498     -7.202854      1.512851
  C      -5.476491     -7.189122      2.517323
  N      -5.865764     -5.787070      2.786808
  Mo     -4.403777     -4.332777      3.156316
  N      -2.858614     -4.956521      4.325007
  C      -1.785595     -5.831457      3.858345
  C      -2.416949     -6.894416      2.981821
  H      -1.290602     -6.318359      4.709781
  H      -1.027067     -5.250523      3.303689
  H      -3.031387     -7.556333      3.604433
  H      -1.650542     -7.504847      2.478681
  H      -6.332601     -7.736871      2.100596
  H      -5.167179     -7.681653      3.456390
  H      -4.735186     -6.875506      0.557476
  H      -3.868892     -8.196057      1.381865
  H      -2.239538     -3.502324     -0.048974
  H      -4.040901     -4.026171      0.091910
  H      -1.398665     -5.603986      1.204329
  H      -2.503333     -6.281001     -0.023373
  C      -1.964829     -2.582289      2.247324
  C      -0.696096     -2.611869      1.626363
  C       0.295372     -1.702978      1.966853
  C       0.052994     -0.729049      2.944455
  C      -1.189548     -0.660689      3.555111
  C      -2.222645     -1.561584      3.221442
  C      -3.534950     -1.473646      3.823014
  O      -4.257308     -2.555317      3.960985
  C      -4.165245     -0.255894      4.272353
  F      -5.366925     -0.518181      4.869537
  S      -3.707912      1.302348      4.073731
  C      -7.164896     -5.517859      3.162820
  C      -7.932545     -6.518489      3.801929
  C      -9.218810     -6.270939      4.247903
  C      -9.809693     -5.012469      4.057567
  C      -9.107622     -4.018607      3.401070
  C      -7.793332     -4.228883      2.919318
  C      -7.091594     -3.216871      2.149816
  O      -5.807730     -3.263152      2.056524
  C      -7.720439     -2.157620      1.364703
  F      -9.076253     -2.179542      1.349393
  S      -6.917570     -1.021423      0.503726
  C      -2.591317     -4.258567      5.506586
  C      -1.262909     -4.015434      5.909771
  C      -0.970366     -3.241906      7.026451
  C      -2.000817     -2.691127      7.795203
  C      -3.319381     -2.951778      7.454448
  C      -3.655718     -3.751519      6.342252
  C      -5.034075     -4.129756      6.070442
  O      -5.396190     -4.545669      4.896697
  C      -6.096116     -4.186067      7.071312
  F      -7.288856     -4.476169      6.478179
  S      -6.054432     -4.030650      8.694599
  H      -0.464584     -3.379603      0.888664
  H       1.270956     -1.767000      1.485039
  H       0.840497     -0.035474      3.236572
  H      -1.367651      0.070171      4.338542
  H      -7.477705     -7.484213      4.014981
  H      -9.763543     -7.054243      4.775492
  H     -10.811914     -4.813347      4.434467
  H      -9.565968     -3.042217      3.275646
  H      -0.438932     -4.383469      5.302485
  H       0.070480     -3.042064      7.281479
  H      -1.775016     -2.056043      8.651504
  H      -4.121727     -2.513260      8.039897
  N      -4.592575     -4.749888      0.974014
  H      -5.404128     -4.520124      0.359972
  H      -3.804036     -5.242951      0.413007
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670654-hqPU/orca E -7244.784229698766
  N      -2.945342     -3.477449      1.905749
  C      -2.879346     -4.069121      0.616982
  C      -2.434718     -5.655957      0.878944
  N      -3.283420     -6.235366      1.994533
  C      -4.318879     -7.221037      1.521705
  C      -5.477473     -7.191135      2.520698
  N      -5.881906     -5.792106      2.778696
  Mo     -4.415208     -4.329394      3.141159
  N      -2.856143     -4.954031      4.311942
  C      -1.781594     -5.827610      3.848295
  C      -2.407882     -6.900010      2.981406
  H      -1.285103     -6.305809      4.704233
  H      -1.022658     -5.250310      3.289983
  H      -3.022348     -7.559312      3.607432
  H      -1.638448     -7.512850      2.484506
  H      -6.330099     -7.747944      2.107686
  H      -5.169594     -7.672381      3.466720
  H      -4.727225     -6.908912      0.559197
  H      -3.866045     -8.217348      1.407849
  H      -2.194787     -3.489571     -0.037432
  H      -4.021476     -3.993602      0.065189
  H      -1.391162     -5.611672      1.210050
  H      -2.488220     -6.294139     -0.021364
  C      -1.945354     -2.582340      2.251840
  C      -0.667165     -2.620553      1.649287
  C       0.322885     -1.713938      1.999822
  C       0.069426     -0.734425      2.969873
  C      -1.181180     -0.659176      3.562320
  C      -2.214277     -1.558038      3.219566
  C      -3.530142     -1.463098      3.808006
  O      -4.260330     -2.538078      3.948163
  C      -4.160030     -0.239443      4.253073
  F      -5.363718     -0.498735      4.845627
  S      -3.693924      1.314964      4.056158
  C      -7.179032     -5.525238      3.154539
  C      -7.942583     -6.532792      3.789965
  C      -9.227782     -6.292882      4.242996
  C      -9.821632     -5.033574      4.066122
  C      -9.123727     -4.033561      3.415219
  C      -7.809943     -4.233840      2.923613
  C      -7.119958     -3.205514      2.165401
  O      -5.839884     -3.233557      2.050332
  C      -7.766127     -2.134734      1.396954
  F      -9.122350     -2.175991      1.394881
  S      -6.988430     -0.980030      0.545931
  C      -2.591477     -4.254576      5.494666
  C      -1.262283     -4.015851      5.899083
  C      -0.966772     -3.244325      7.017164
  C      -1.995328     -2.689824      7.785747
  C      -3.314775     -2.944186      7.441961
  C      -3.654018     -3.742547      6.329526
  C      -5.033777     -4.112510      6.059229
  O      -5.403582     -4.529126      4.888732
  C      -6.098087     -4.166006      7.063927
  F      -7.291016     -4.446730      6.467092
  S      -6.053303     -4.014255      8.685570
  H      -0.430090     -3.393450      0.918250
  H       1.305512     -1.783774      1.531805
  H       0.855355     -0.041588      3.270604
  H      -1.367639      0.077987      4.338456
  H      -7.483369     -7.498974      3.993558
  H      -9.768178     -7.082673      4.766862
  H     -10.822773     -4.838351      4.449734
  H      -9.585501     -3.057001      3.302169
  H      -0.439412     -4.387651      5.291708
  H       0.075781     -3.050024      7.272600
  H      -1.768523     -2.057160      8.644607
  H      -4.116228     -2.502849      8.027503
  N      -4.621885     -4.756938      0.943753
  H      -5.434661     -4.529949      0.334307
  H      -3.832644     -5.251980      0.393285
