71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7298.826411823985
  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
  N      -4.581894     -4.972364     -0.114584
  H      -4.241484     -5.912807     -0.343413
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7298.912827345157
  N      -3.043643     -3.525811      1.974912
  C      -3.036608     -4.139142      0.646785
  C      -2.519366     -5.582752      0.882092
  N      -3.331130     -6.138555      2.013630
  C      -4.344098     -7.100333      1.503031
  C      -5.467163     -7.155731      2.524079
  N      -5.796121     -5.760042      2.816935
  Mo     -4.360242     -4.341899      3.191679
  N      -2.871774     -4.939788      4.362109
  C      -1.803481     -5.811808      3.881960
  C      -2.453001     -6.843545      2.976191
  H      -1.307387     -6.322224      4.715857
  H      -1.051176     -5.219257      3.336607
  H      -3.061407     -7.512117      3.593921
  H      -1.700678     -7.444614      2.449716
  H      -6.330775     -7.680481      2.099077
  H      -5.155087     -7.683543      3.439335
  H      -4.770845     -6.726049      0.574100
  H      -3.889967     -8.082351      1.319523
  H      -2.422363     -3.575547     -0.065044
  H      -4.098572     -4.138664      0.230511
  H      -1.463963     -5.547570      1.169937
  H      -2.612541     -6.201473     -0.015736
  C      -2.048102     -2.608953      2.250066
  C      -0.808664     -2.613781      1.580698
  C       0.182807     -1.702663      1.889098
  C      -0.019482     -0.740930      2.880375
  C      -1.229976     -0.686318      3.540039
  C      -2.259046     -1.592969      3.234134
  C      -3.552202     -1.527983      3.868331
  O      -4.240929     -2.617262      3.993999
  C      -4.175874     -0.329093      4.327247
  F      -5.371304     -0.587474      4.937503
  S      -3.739959      1.240443      4.122340
  C      -7.091391     -5.499386      3.189552
  C      -7.878377     -6.473239      3.839368
  C      -9.163523     -6.200155      4.255317
  C      -9.737882     -4.948641      4.017807
  C      -9.018722     -3.984105      3.345154
  C      -7.707298     -4.230650      2.902211
  C      -6.958929     -3.284207      2.100279
  O      -5.681654     -3.374637      2.078884
  C      -7.528135     -2.264719      1.256432
  F      -8.875743     -2.213622      1.169460
  S      -6.630422     -1.199929      0.386010
  C      -2.595896     -4.257289      5.532190
  C      -1.272215     -3.999066      5.937005
  C      -0.993318     -3.230250      7.048938
  C      -2.028065     -2.697920      7.819402
  C      -3.336364     -2.974903      7.486065
  C      -3.658714     -3.771797      6.371312
  C      -5.019583     -4.177280      6.089397
  O      -5.347106     -4.584955      4.908698
  C      -6.065952     -4.251461      7.072269
  F      -7.259176     -4.572016      6.497737
  S      -6.033525     -4.095247      8.706331
  H      -0.594557     -3.364874      0.831326
  H       1.132123     -1.754345      1.370574
  H       0.770449     -0.049894      3.141897
  H      -1.381074      0.028676      4.336610
  H      -7.442759     -7.432284      4.085814
  H      -9.723215     -6.956103      4.791972
  H     -10.738918     -4.733022      4.367224
  H      -9.461591     -3.012527      3.177339
  H      -0.445839     -4.347352      5.333717
  H       0.036586     -3.015346      7.304000
  H      -1.808484     -2.065444      8.668882
  H      -4.139558     -2.552247      8.070988
  N      -4.517280     -4.727362      1.073691
  N      -4.616621     -4.968328     -0.201654
  H      -4.283969     -5.912203     -0.446799
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7298.977339877083
  N      -3.026911     -3.512340      1.968993
  C      -3.020798     -4.129598      0.636775
  C      -2.496440     -5.586686      0.886459
  N      -3.316791     -6.155578      2.016098
  C      -4.332571     -7.126011      1.512128
  C      -5.462790     -7.166641      2.527919
  N      -5.813275     -5.768005      2.812932
  Mo     -4.368284     -4.339681      3.184306
  N      -2.864492     -4.948360      4.362593
  C      -1.794453     -5.820764      3.885054
  C      -2.437908     -6.856872      2.983706
  H      -1.299369     -6.327683      4.723120
  H      -1.039724     -5.229848      3.338662
  H      -3.048627     -7.525943      3.600376
  H      -1.680299     -7.459088      2.462173
  H      -6.322913     -7.700566      2.104394
  H      -5.150192     -7.683620      3.451165
  H      -4.762901     -6.768518      0.579936
  H      -3.872832     -8.109211      1.340174
  H      -2.402571     -3.561820     -0.072204
  H      -4.112785     -4.119250      0.180378
  H      -1.443996     -5.547824      1.189311
  H      -2.576459     -6.205449     -0.014676
  C      -2.028336     -2.596974      2.255792
  C      -0.784243     -2.612782      1.591951
  C       0.213762     -1.704543      1.903975
  C       0.008298     -0.738485      2.894118
  C      -1.210363     -0.676123      3.546954
  C      -2.244685     -1.578135      3.236880
  C      -3.544315     -1.505810      3.863492
  O      -4.242103     -2.599744      3.988386
  C      -4.170430     -0.304378      4.321543
  F      -5.370376     -0.566657      4.926648
  S      -3.731557      1.267554      4.125071
  C      -7.112283     -5.506215      3.184785
  C      -7.895129     -6.485243      3.835045
  C      -9.183599     -6.217591      4.254829
  C      -9.762211     -4.964791      4.021262
  C      -9.044621     -3.994285      3.348253
  C      -7.730757     -4.233118      2.899338
  C      -6.991728     -3.269189      2.099792
  O      -5.710712     -3.347717      2.064055
  C      -7.575983     -2.241644      1.265220
  F      -8.928530     -2.215391      1.200527
  S      -6.711110     -1.152601      0.392901
  C      -2.592375     -4.262104      5.536150
  C      -1.265796     -4.007681      5.939924
  C      -0.981822     -3.234360      7.051977
  C      -2.016001     -2.694475      7.821453
  C      -3.328807     -2.968632      7.487295
  C      -3.656477     -3.769161      6.374282
  C      -5.022997     -4.169023      6.094191
  O      -5.360593     -4.579646      4.911987
  C      -6.073393     -4.238066      7.083305
  F      -7.268050     -4.551822      6.505375
  S      -6.039835     -4.080441      8.716622
  H      -0.571952     -3.370929      0.843723
  H       1.168721     -1.762920      1.389782
  H       0.802319     -0.048647      3.160700
  H      -1.364632      0.043637      4.342116
  H      -7.453073     -7.445657      4.078513
  H      -9.741167     -6.979296      4.792222
  H     -10.765991     -4.751480      4.374362
  H      -9.491879     -3.021314      3.184564
  H      -0.440049     -4.362873      5.334246
  H       0.052529     -3.022335      7.305942
  H      -1.793742     -2.057552      8.671145
  H      -4.132365     -2.539667      8.072057
  N      -4.535438     -4.718782      1.031719
  N      -4.652239     -4.977273     -0.285509
  H      -4.327318     -5.924695     -0.538301
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.025289400805
  N      -3.010548     -3.500786      1.962981
  C      -3.005801     -4.121471      0.631795
  C      -2.477576     -5.587959      0.894862
  N      -3.303005     -6.169809      2.018935
  C      -4.321001     -7.146921      1.523536
  C      -5.458346     -7.173184      2.533419
  N      -5.828783     -5.773967      2.808715
  Mo     -4.376415     -4.336611      3.176280
  N      -2.857435     -4.955167      4.362412
  C      -1.785958     -5.826292      3.887286
  C      -2.423584     -6.866589      2.990493
  H      -1.291302     -6.329037      4.729287
  H      -1.029110     -5.237229      3.339720
  H      -3.036338     -7.536129      3.606010
  H      -1.661386     -7.469562      2.473494
  H      -6.314923     -7.716041      2.111742
  H      -5.146445     -7.679272      3.464486
  H      -4.753470     -6.805607      0.587281
  H      -3.857138     -8.131481      1.364070
  H      -2.384906     -3.550555     -0.075068
  H      -4.127674     -4.099750      0.131128
  H      -1.428574     -5.545422      1.212437
  H      -2.544962     -6.205879     -0.009637
  C      -2.010254     -2.589385      2.260727
  C      -0.762017     -2.616415      1.603221
  C       0.241218     -1.711652      1.918773
  C       0.032419     -0.741620      2.906703
  C      -1.192874     -0.671147      3.551884
  C      -2.232124     -1.567986      3.238326
  C      -3.536433     -1.487586      3.858168
  O      -4.243428     -2.582122      3.983428
  C      -4.161983     -0.283519      4.315754
  F      -5.365391     -0.546416      4.917491
  S      -3.716639      1.288669      4.126919
  C      -7.129249     -5.512206      3.178947
  C      -7.906949     -6.497046      3.828602
  C      -9.197548     -6.236435      4.252405
  C      -9.780735     -4.983189      4.024530
  C      -9.066226     -4.006720      3.352687
  C      -7.750634     -4.236238      2.897248
  C      -7.022191     -3.255111      2.102436
  O      -5.740551     -3.318338      2.050228
  C      -7.621528     -2.219334      1.278042
  F      -8.977908     -2.217427      1.232904
  S      -6.788381     -1.108028      0.407920
  C      -2.590399     -4.266000      5.538289
  C      -1.262104     -4.015149      5.942585
  C      -0.974738     -3.238255      7.054339
  C      -2.008507     -2.691372      7.821459
  C      -3.324004     -2.962369      7.485188
  C      -3.655438     -3.765958      6.374138
  C      -5.025811     -4.159304      6.095619
  O      -5.373807     -4.572140      4.914778
  C      -6.079385     -4.223545      7.090247
  F      -7.274983     -4.529782      6.508847
  S      -6.043993     -4.065334      8.722198
  H      -0.551898     -3.380989      0.857210
  H       1.201058     -1.776626      1.409639
  H       0.829621     -0.053394      3.178014
  H      -1.349956      0.053662      4.344375
  H      -7.457972     -7.457807      4.067670
  H      -9.751802     -7.004196      4.789410
  H     -10.786317     -4.773072      4.381548
  H      -9.518461     -3.033335      3.194747
  H      -0.436948     -4.376633      5.335973
  H       0.062878     -3.029359      7.308060
  H      -1.784949     -2.050827      8.671214
  H      -4.127976     -2.527659      8.068626
  N      -4.552818     -4.707286      0.985040
  N      -4.687670     -4.983537     -0.367171
  H      -4.370349     -5.934173     -0.624615
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.061309037919
  N      -2.995494     -3.492607      1.957219
  C      -2.992084     -4.117094      0.632056
  C      -2.462923     -5.588049      0.906388
  N      -3.290110     -6.180822      2.021802
  C      -4.310055     -7.161025      1.535266
  C      -5.454219     -7.174986      2.539083
  N      -5.841734     -5.777586      2.804357
  Mo     -4.384145     -4.333255      3.168122
  N      -2.850914     -4.959337      4.361671
  C      -1.777888     -5.827570      3.888411
  C      -2.410183     -6.872184      2.996228
  H      -1.282726     -6.325504      4.733868
  H      -1.019480     -5.240387      3.339427
  H      -3.024324     -7.542078      3.610939
  H      -1.644330     -7.475615      2.483024
  H      -6.307321     -7.725649      2.118697
  H      -5.144522     -7.671849      3.477023
  H      -4.741722     -6.832343      0.593368
  H      -3.844484     -8.147360      1.387964
  H      -2.370489     -3.544939     -0.074994
  H      -4.143781     -4.082884      0.083875
  H      -1.417409     -5.542127      1.237176
  H      -2.519016     -6.204648     -0.001350
  C      -1.994220     -2.586438      2.264795
  C      -0.741917     -2.624115      1.614321
  C       0.265039     -1.722872      1.933203
  C       0.052717     -0.749099      2.918027
  C      -1.177773     -0.670700      3.555085
  C      -2.221434     -1.562496      3.238637
  C      -3.528812     -1.474344      3.852899
  O      -4.244749     -2.566253      3.979242
  C      -4.151232     -0.267357      4.311086
  F      -5.356940     -0.528182      4.911239
  S      -3.696951      1.303497      4.129670
  C      -7.142288     -5.517504      3.172138
  C      -7.915129     -6.508913      3.819455
  C      -9.206987     -6.256476      4.246763
  C      -9.794675     -5.003105      4.026423
  C      -9.083915     -4.020591      3.357862
  C      -7.767006     -4.239891      2.896168
  C      -7.049101     -3.242526      2.108730
  O      -5.769117     -3.288401      2.039636
  C      -7.663376     -2.198308      1.294896
  F      -9.022429     -2.219104      1.264679
  S      -6.858729     -1.066814      0.431192
  C      -2.589510     -4.268169      5.538922
  C      -1.260341     -4.020270      5.945228
  C      -0.971137     -3.240694      7.056335
  C      -2.004704     -2.687517      7.820244
  C      -3.321334     -2.955316      7.480929
  C      -3.655052     -3.761553      6.371791
  C      -5.027655     -4.148211      6.094538
  O      -5.385535     -4.562594      4.917042
  C      -6.083248     -4.208340      7.094575
  F      -7.279890     -4.506587      6.510858
  S      -6.044683     -4.050168      8.724851
  H      -0.533769     -3.394412      0.871441
  H       1.229049     -1.793969      1.429642
  H       0.852131     -0.062566      3.193597
  H      -1.337404      0.059372      4.343810
  H      -7.459489     -7.469426      4.052814
  H      -9.757469     -7.030580      4.781690
  H     -10.801369     -4.796871      4.387111
  H      -9.541253     -3.047438      3.207159
  H      -0.435554     -4.387070      5.338946
  H       0.068677     -3.034893      7.310469
  H      -1.781003     -2.044158      8.669919
  H      -4.125810     -2.515651      8.062250
  N      -4.569352     -4.695012      0.935716
  N      -4.723583     -4.990925     -0.443663
  H      -4.413148     -5.945506     -0.701551
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.089018103211
  N      -2.982475     -3.488236      1.951494
  C      -2.979811     -4.116476      0.636545
  C      -2.452195     -5.587510      0.918713
  N      -3.278331     -6.188985      2.024137
  C      -4.300145     -7.169632      1.547033
  C      -5.450048     -7.173238      2.545165
  N      -5.851529     -5.779063      2.800122
  Mo     -4.391036     -4.329999      3.159684
  N      -2.845228     -4.960382      4.360427
  C      -1.770190     -5.824330      3.888422
  C      -2.397721     -6.873787      3.000940
  H      -1.273503     -6.316896      4.736754
  H      -1.010905     -5.238860      3.337810
  H      -3.012368     -7.543740      3.615711
  H      -1.629198     -7.477544      2.490775
  H      -6.299573     -7.731138      2.125752
  H      -5.143532     -7.662295      3.489096
  H      -4.728160     -6.851302      0.599052
  H      -3.835317     -8.158413      1.411793
  H      -2.359794     -3.545154     -0.073663
  H      -4.160671     -4.067748      0.038985
  H      -1.409772     -5.538392      1.260248
  H      -2.498594     -6.202374      0.007821
  C      -1.980526     -2.587735      2.267766
  C      -0.724171     -2.635135      1.624703
  C       0.285315     -1.737367      1.946766
  C       0.069651     -0.760093      2.928065
  C      -1.164831     -0.674145      3.556953
  C      -2.212429     -1.561211      3.237912
  C      -3.521533     -1.466095      3.847860
  O      -4.245920     -2.553139      3.975410
  C      -4.138773     -0.255921      4.308200
  F      -5.345742     -0.512903      4.908154
  S      -3.674185      1.312626      4.134552
  C      -7.151514     -5.522034      3.165098
  C      -7.920479     -6.520227      3.808789
  C      -9.212967     -6.276174      4.238884
  C      -9.804804     -5.022701      4.027241
  C      -9.097849     -4.034416      3.363485
  C      -7.779957     -4.243688      2.896190
  C      -7.071848     -3.231722      2.118011
  O      -5.794916     -3.259378      2.032966
  C      -7.700966     -2.179403      1.314563
  F      -9.061606     -2.220998      1.293795
  S      -6.920497     -1.029790      0.460527
  C      -2.589588     -4.268217      5.538409
  C      -1.260149     -4.022488      5.948036
  C      -0.970531     -3.241102      7.058370
  C      -2.004229     -2.682498      7.818629
  C      -3.320810     -2.947370      7.475622
  C      -3.655384     -3.755969      6.368081
  C      -5.028834     -4.136731      6.091424
  O      -5.395087     -4.551856      4.918070
  C      -6.085719     -4.194626      7.096403
  F      -7.283219     -4.485151      6.511000
  S      -6.043828     -4.038262      8.725149
  H      -0.517749     -3.410344      0.885475
  H       1.252797     -1.814058      1.448985
  H       0.870540     -0.075372      3.207442
  H      -1.326698      0.061178      4.341191
  H      -7.459033     -7.480195      4.035759
  H      -9.759712     -7.056474      4.770405
  H     -10.812023     -4.820561      4.391201
  H      -9.559927     -3.061859      3.220815
  H      -0.435348     -4.393340      5.343073
  H       0.070543     -3.038105      7.313455
  H      -1.781340     -2.037084      8.668121
  H      -4.125900     -2.503725      8.054299
  N      -4.584431     -4.681589      0.884284
  N      -4.759481     -4.998170     -0.513815
  H      -4.455032     -5.957302     -0.768156
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.111039244302
  N      -2.971650     -3.487520      1.945826
  C      -2.968685     -4.119946      0.643775
  C      -2.444489     -5.587467      0.929829
  N      -3.267820     -6.194926      2.025575
  C      -4.291900     -7.173852      1.557584
  C      -5.445955     -7.169164      2.550877
  N      -5.858041     -5.778733      2.795978
  Mo     -4.396678     -4.327224      3.151101
  N      -2.840536     -4.958317      4.359223
  C      -1.762943     -5.817121      3.887698
  C      -2.386335     -6.872097      3.004968
  H      -1.263792     -6.304047      4.738238
  H      -1.003471     -5.233087      3.335268
  H      -3.000597     -7.541643      3.620955
  H      -1.616047     -7.476252      2.497195
  H      -6.291883     -7.733700      2.132054
  H      -5.143086     -7.652161      3.499702
  H      -4.713856     -6.863485      0.603172
  H      -3.830270     -8.165893      1.433911
  H      -2.352709     -3.551847     -0.073237
  H      -4.177728     -4.054102     -0.003349
  H      -1.404297     -5.535623      1.278950
  H      -2.483250     -6.200594      0.016122
  C      -1.969115     -2.592207      2.269632
  C      -0.708884     -2.648237      1.633847
  C       0.302358     -1.753747      1.958754
  C       0.083873     -0.773181      2.936521
  C      -1.153648     -0.680270      3.557763
  C      -2.204741     -1.563082      3.236372
  C      -3.514511     -1.462157      3.843453
  O      -4.246740     -2.543257      3.971855
  C      -4.125254     -0.248807      4.307819
  F      -5.332618     -0.501457      4.908564
  S      -3.650362      1.317178      4.142648
  C      -7.157421     -5.525757      3.158229
  C      -7.923714     -6.530685      3.797124
  C      -9.216489     -6.294669      4.229379
  C      -9.811973     -5.040908      4.027352
  C      -9.108422     -4.047102      3.369486
  C      -7.789814     -4.247247      2.897368
  C      -7.090235     -3.222454      2.129619
  O      -5.816879     -3.232287      2.030650
  C      -7.733855     -2.162648      1.336200
  F      -9.095082     -2.223311      1.319318
  S      -6.972906     -0.996423      0.494306
  C      -2.590447     -4.266020      5.537565
  C      -1.261150     -4.021596      5.951464
  C      -0.972354     -3.238925      7.061006
  C      -2.006660     -2.675727      7.817403
  C      -3.322433     -2.938294      7.470341
  C      -3.656492     -3.749226      6.364048
  C      -5.029730     -4.125576      6.087124
  O      -5.402235     -4.540780      4.917631
  C      -6.087352     -4.183515      7.096465
  F      -7.285557     -4.467116      6.509926
  S      -6.042242     -4.030920      8.724089
  H      -0.504014     -3.427614      0.898355
  H       1.272657     -1.835467      1.466491
  H       0.885802     -0.090305      3.219161
  H      -1.317395      0.060101      4.337231
  H      -7.457602     -7.490192      4.017311
  H      -9.759874     -7.080921      4.756411
  H     -10.819316     -4.842850      4.394259
  H      -9.574545     -3.075163      3.235268
  H      -0.435804     -4.395211      5.348508
  H       0.069269     -3.038140      7.317457
  H      -1.785297     -2.028682      8.666577
  H      -4.128406     -2.491620      8.046017
  N      -4.597257     -4.667332      0.831817
  N      -4.794790     -5.005734     -0.576350
  H      -4.495139     -5.970068     -0.822817
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.129227365509
  N      -2.962989     -3.489758      1.940328
  C      -2.958329     -4.127170      0.652124
  C      -2.438649     -5.588690      0.938386
  N      -3.258573     -6.199410      2.026128
  C      -4.285369     -7.175247      1.566176
  C      -5.441925     -7.164069      2.555570
  N      -5.861477     -5.777093      2.791809
  Mo     -4.400863     -4.325162      3.142526
  N      -2.837069     -4.953554      4.358608
  C      -1.756514     -5.806940      3.886786
  C      -2.376258     -6.868055      3.008892
  H      -1.254227     -6.288266      4.738902
  H      -0.997474     -5.224023      3.332387
  H      -2.989458     -7.536630      3.627238
  H      -1.604867     -7.472816      2.503180
  H      -6.284322     -7.734649      2.137007
  H      -5.142697     -7.642678      3.508171
  H      -4.699402     -6.870795      0.605151
  H      -3.828871     -8.171211      1.453368
  H      -2.348739     -3.564683     -0.075253
  H      -4.194343     -4.040820     -0.043092
  H      -1.399609     -5.534905      1.291800
  H      -2.471928     -6.200442      0.022442
  C      -1.959932     -2.598589      2.270405
  C      -0.696332     -2.662138      1.641144
  C       0.316311     -1.770678      1.968307
  C       0.095874     -0.787090      2.942872
  C      -1.143877     -0.687928      3.557563
  C      -2.198092     -1.566990      3.234177
  C      -3.507690     -1.461544      3.839954
  O      -4.247087     -2.536571      3.968524
  C      -4.111313     -0.245413      4.310264
  F      -5.318399     -0.494287      4.912470
  S      -3.627151      1.318266      4.154383
  C      -7.160596     -5.528673      3.151796
  C      -7.925249     -6.540008      3.784979
  C      -9.218134     -6.311250      4.219070
  C      -9.816640     -5.056967      4.027374
  C      -9.115866     -4.057891      3.375973
  C      -7.796864     -4.250283      2.899684
  C      -7.104257     -3.214329      2.142859
  O      -5.834449     -3.207845      2.032691
  C      -7.761416     -2.147692      1.359118
  F      -9.122305     -2.225832      1.340960
  S      -7.015367     -0.965840      0.531387
  C      -2.592092     -4.261824      5.537116
  C      -1.263233     -4.017927      5.955795
  C      -0.976291     -3.234144      7.064553
  C      -2.011734     -2.667082      7.816944
  C      -3.326287     -2.928174      7.465736
  C      -3.658592     -3.741598      6.360448
  C      -5.030829     -4.115397      6.082287
  O      -5.407178     -4.530190      4.915681
  C      -6.088816     -4.175666      7.095138
  F      -7.287515     -4.453570      6.507738
  S      -6.040835     -4.028725      8.722148
  H      -0.493061     -3.444984      0.909080
  H       1.288765     -1.856876      1.480810
  H       0.898691     -0.106056      3.228099
  H      -1.309034      0.057092      4.332399
  H      -7.455735     -7.499395      3.998176
  H      -9.758700     -7.103126      4.740883
  H     -10.823806     -4.862804      4.397116
  H      -9.585103     -3.086337      3.250377
  H      -0.436794     -4.393159      5.355270
  H       0.065368     -3.034794      7.322692
  H      -1.792380     -2.018490      8.665602
  H      -4.133500     -2.479287      8.038140
  N      -4.607311     -4.652242      0.779321
  N      -4.829079     -5.013469     -0.630671
  H      -4.532945     -5.983549     -0.865031
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.144820294134
  N      -2.956392     -3.494053      1.935011
  C      -2.948599     -4.137437      0.660111
  C      -2.433765     -5.591544      0.943765
  N      -3.250469     -6.203059      2.026120
  C      -4.280043     -7.175184      1.572802
  C      -5.437815     -7.158976      2.558986
  N      -5.862261     -5.774694      2.787572
  Mo     -4.403551     -4.323897      3.134150
  N      -2.834968     -4.946715      4.358956
  C      -1.751279     -5.794863      3.886191
  C      -2.367669     -6.862506      3.013266
  H      -1.245490     -6.270886      4.739341
  H      -0.993199     -5.212743      3.329694
  H      -2.979448     -7.529523      3.634867
  H      -1.595554     -7.468144      2.509640
  H      -6.276818     -7.735011      2.140424
  H      -5.141960     -7.634519      3.514405
  H      -4.684687     -6.875067      0.605398
  H      -3.829746     -8.175359      1.470024
  H      -2.347433     -3.582576     -0.080483
  H      -4.210217     -4.026334     -0.080263
  H      -1.394804     -5.536864      1.298515
  H      -2.463557     -6.202482      0.026348
  C      -1.952891     -2.605764      2.269957
  C      -0.686691     -2.675731      1.645955
  C       0.327328     -1.787094      1.974661
  C       0.106036     -0.800919      2.946640
  C      -1.135209     -0.696292      3.556271
  C      -2.192283     -1.572011      3.231361
  C      -3.500987     -1.463248      3.837433
  O      -4.246831     -2.532664      3.965374
  C      -4.097319     -0.245059      4.315466
  F      -5.303615     -0.491236      4.919674
  S      -3.605344      1.316795      4.169626
  C      -7.161640     -5.530933      3.145931
  C      -7.925403     -6.548117      3.772754
  C      -9.218364     -6.325589      4.208538
  C      -9.819180     -5.070617      4.027586
  C      -9.120436     -4.066556      3.382845
  C      -7.801410     -4.252779      2.902969
  C      -7.114119     -3.207070      2.157125
  O      -5.847557     -3.186574      2.038826
  C      -7.783116     -2.134096      1.382802
  F      -9.142854     -2.228192      1.358904
  S      -7.047702     -0.937205      0.571131
  C      -2.594532     -4.256071      5.537557
  C      -1.266350     -4.012089      5.961151
  C      -0.982125     -3.227123      7.069156
  C      -2.019222     -2.656826      7.817384
  C      -3.332366     -2.917341      7.462128
  C      -3.661837     -3.733482      6.357731
  C      -5.032480     -4.106651      6.077386
  O      -5.410273     -4.520701      4.912445
  C      -6.090620     -4.171213      7.092656
  F      -7.289576     -4.444815      6.504433
  S      -6.040221     -4.031383      8.719516
  H      -0.485246     -3.461343      0.916707
  H       1.301265     -1.877228      1.490844
  H       0.909808     -0.121750      3.233751
  H      -1.301183      0.052770      4.327007
  H      -7.453762     -7.507846      3.978938
  H      -9.756736     -7.122690      4.724689
  H     -10.825962     -4.880046      4.400129
  H      -9.591739     -3.095012      3.265782
  H      -0.438341     -4.388010      5.363296
  H       0.059193     -3.028370      7.329266
  H      -1.802180     -2.006533      8.665281
  H      -4.141206     -2.466908      8.031051
  N      -4.614621     -4.636268      0.727747
  N      -4.862401     -5.020992     -0.676769
  H      -4.568791     -5.997103     -0.895495
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.158614176502
  N      -2.951596     -3.499559      1.929811
  C      -2.939356     -4.149907      0.666801
  C      -2.429305     -5.596192      0.946095
  N      -3.243400     -6.206310      2.025936
  C      -4.275473     -7.174598      1.577683
  C      -5.433638     -7.154505      2.561048
  N      -5.860925     -5.772013      2.783241
  Mo     -4.404789     -4.323349      3.126193
  N      -2.834228     -4.938504      4.360446
  C      -1.747459     -5.781891      3.886273
  C      -2.360673     -6.856162      3.018430
  H      -1.238058     -6.253069      4.740033
  H      -0.990769     -5.200264      3.327565
  H      -2.971017     -7.521077      3.643822
  H      -1.587963     -7.462975      2.517201
  H      -6.269507     -7.735307      2.142306
  H      -5.140809     -7.627944      3.518539
  H      -4.669824     -6.877579      0.604367
  H      -3.831660     -8.178902      1.483950
  H      -2.348174     -3.604112     -0.088797
  H      -4.224970     -4.009038     -0.114739
  H      -1.389521     -5.541977      1.299842
  H      -2.457525     -6.207036      0.028081
  C      -1.947721     -2.612929      2.268115
  C      -0.679800     -2.688239      1.647812
  C       0.335757     -1.802239      1.977311
  C       0.114776     -0.814048      2.947477
  C      -1.127270     -0.704784      3.553728
  C      -2.187040     -1.577462      3.227875
  C      -3.494204     -1.466358      3.835851
  O      -4.245790     -2.530882      3.962444
  C      -4.083310     -0.247005      4.323126
  F      -5.288426     -0.491664      4.929835
  S      -3.584954      1.313507      4.187877
  C      -7.161104     -5.532818      3.140632
  C      -7.924407     -6.555244      3.760626
  C      -9.217535     -6.337937      4.198016
  C      -9.819975     -5.082222      4.027959
  C      -9.122521     -4.073426      3.389895
  C      -7.803822     -4.254948      2.906997
  C      -7.120230     -3.200524      2.172012
  O      -5.856459     -3.168744      2.048689
  C      -7.798858     -2.121462      1.407004
  F      -9.156793     -2.230177      1.373702
  S      -7.070552     -0.909724      0.613395
  C      -2.597741     -4.249255      5.539151
  C      -1.270444     -4.004733      5.967544
  C      -0.989651     -3.218314      7.074801
  C      -2.028852     -2.645272      7.818629
  C      -3.340519     -2.906068      7.459548
  C      -3.666283     -3.725205      6.356077
  C      -5.034896     -4.099471      6.072743
  O      -5.411956     -4.512586      4.908316
  C      -6.093141     -4.169752      7.089223
  F      -7.292102     -4.440397      6.500030
  S      -6.040853     -4.037965      8.716291
  H      -0.480481     -3.475913      0.920609
  H       1.310528     -1.895770      1.495918
  H       0.919680     -0.136775      3.235796
  H      -1.293405      0.047583      4.321137
  H      -7.451784     -7.515777      3.959862
  H      -9.754326     -7.139891      4.708201
  H     -10.826270     -4.894944      4.403228
  H      -9.594903     -3.101505      3.281090
  H      -0.440494     -4.380676      5.372509
  H       0.051040     -3.019358      7.337145
  H      -1.814307     -1.992952      8.665465
  H      -4.151335     -2.454570      8.024796
  N      -4.619422     -4.619327      0.678064
  N      -4.894774     -5.027910     -0.714841
  H      -4.603246     -6.010009     -0.915409
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.171142088197
  N      -2.948246     -3.505592      1.924636
  C      -2.930428     -4.163672      0.671878
  C      -2.424933     -5.602540      0.946087
  N      -3.237266     -6.209420      2.025891
  C      -4.271376     -7.174121      1.581078
  C      -5.429536     -7.151008      2.561794
  N      -5.858069     -5.769471      2.778754
  Mo     -4.404747     -4.323354      3.118818
  N      -2.834790     -4.929645      4.363019
  C      -1.745142     -5.768890      3.887235
  C      -2.355295     -6.849610      3.024483
  H      -1.232217     -6.235756      4.741302
  H      -0.990158     -5.187479      3.326254
  H      -2.964496     -7.511982      3.653797
  H      -1.581927     -7.457874      2.526157
  H      -6.262641     -7.735820      2.142775
  H      -5.139385     -7.622984      3.520831
  H      -4.655296     -6.879300      0.602390
  H      -3.833702     -8.182194      1.495291
  H      -2.350130     -3.627659     -0.099288
  H      -4.238069     -3.987532     -0.146309
  H      -1.383710     -5.550280      1.297274
  H      -2.453299     -6.214015      0.028308
  C      -1.944037     -2.619601      2.264793
  C      -0.675245     -2.699192      1.646564
  C       0.342046     -1.815610      1.976117
  C       0.122454     -0.826044      2.945271
  C      -1.119755     -0.713016      3.549829
  C      -2.182114     -1.582902      3.223684
  C      -3.487182     -1.470176      3.835077
  O      -4.243876     -2.530525      3.959788
  C      -4.069217     -0.250538      4.332706
  F      -5.272874     -0.494647      4.942359
  S      -3.565632      1.309007      4.208270
  C      -7.159506     -5.534662      3.135807
  C      -7.922502     -6.561732      3.748772
  C      -9.215937     -6.348763      4.187734
  C      -9.819413     -5.092363      4.028445
  C      -9.122625     -4.079073      3.396896
  C      -7.804557     -4.257111      2.911477
  C      -7.123195     -3.194724      2.187143
  O      -5.861650     -3.154467      2.061714
  C      -7.808973     -2.109617      1.431488
  F      -9.164653     -2.231781      1.385890
  S      -7.085107     -0.882984      0.658003
  C      -2.601706     -4.241907      5.541887
  C      -1.275454     -3.996553      5.974791
  C      -0.998608     -3.208295      7.081251
  C      -2.040243     -2.632831      7.820410
  C      -3.350448     -2.894642      7.457816
  C      -3.671900     -3.717062      6.355421
  C      -5.038213     -4.093780      6.068510
  O      -5.412759     -4.505885      4.903685
  C      -6.096611     -4.170559      7.085074
  F      -7.295366     -4.439377      6.494728
  S      -6.042907     -4.047194      8.712581
  H      -0.478326     -3.488254      0.920601
  H       1.317044     -1.911987      1.495862
  H       0.928670     -0.150651      3.234164
  H      -1.285416      0.041892      4.314772
  H      -7.449837     -7.523445      3.941231
  H      -9.751654     -7.155219      4.691818
  H     -10.825186     -4.908102      4.406327
  H      -9.595272     -3.106454      3.295931
  H      -0.443338     -4.372128      5.382654
  H       0.041247     -3.008458      7.346037
  H      -1.828266     -1.978069      8.665852
  H      -4.163490     -2.442360      8.019237
  N      -4.621888     -4.601273      0.631054
  N      -4.925860     -5.033672     -0.745243
  H      -4.636621     -6.021426     -0.926301
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.182777989280
  N      -2.945963     -3.511650      1.919431
  C      -2.921713     -4.177860      0.675443
  C      -2.420553     -5.610277      0.944578
  N      -3.232007     -6.212501      2.026154
  C      -4.267600     -7.174159      1.583316
  C      -5.425666     -7.148662      2.561421
  N      -5.854276     -5.767413      2.774075
  Mo     -4.403695     -4.323709      3.112104
  N      -2.836545     -4.920798      4.366411
  C      -1.744286     -5.756549      3.889094
  C      -2.351486     -6.843321      3.031308
  H      -1.228062     -6.219639      4.743268
  H      -0.991206     -5.175109      3.325857
  H      -2.960041     -7.502845      3.664330
  H      -1.577285     -7.453263      2.536459
  H      -6.256417     -7.736762      2.142113
  H      -5.137864     -7.619525      3.521686
  H      -4.641688     -6.880997      0.599899
  H      -3.835255     -8.185451      1.504334
  H      -2.352461     -3.651597     -0.110714
  H      -4.249051     -3.960791     -0.174723
  H      -1.377579     -5.561326      1.292339
  H      -2.450507     -6.222960      0.027670
  C      -1.941391     -2.625565      2.260103
  C      -0.672452     -2.708447      1.642486
  C       0.346725     -1.827024      1.971415
  C       0.129402     -0.836681      2.940254
  C      -1.112427     -0.720747      3.544621
  C      -2.177283     -1.588074      3.218837
  C      -3.479848     -1.474185      3.834899
  O      -4.241132     -2.530930      3.957433
  C      -4.055019     -0.254967      4.343460
  F      -5.257059     -0.499168      4.956339
  S      -3.547022      1.303847      4.229680
  C      -7.157309     -5.536780      3.131373
  C      -7.919949     -6.567919      3.737457
  C      -9.213828     -6.358564      4.177988
  C      -9.817899     -5.101630      4.029004
  C      -9.121324     -4.084117      3.403603
  C      -7.804117     -4.259602      2.916087
  C      -7.123732     -3.189846      2.202123
  O      -5.863766     -3.143737      2.077153
  C      -7.814159     -2.098677      1.455916
  F      -9.167334     -2.233265      1.395862
  S      -7.092941     -0.857018      0.704480
  C      -2.606386     -4.234534      5.545531
  C      -1.281277     -3.988190      5.982546
  C      -1.008651     -3.197684      7.088104
  C      -2.052895     -2.619978      7.822364
  C      -3.361710     -2.883354      7.456633
  C      -3.678553     -3.709315      6.355530
  C      -5.042468     -4.089373      6.064713
  O      -5.413225     -4.500488      4.898875
  C      -6.101103     -4.172774      7.080468
  F      -7.299514     -4.440590      6.488848
  S      -6.046321     -4.057745      8.708539
  H      -0.478104     -3.498318      0.917047
  H       1.321432     -1.925721      1.491127
  H       0.937054     -0.163082      3.229157
  H      -1.277077      0.036010      4.307894
  H      -7.447929     -7.531056      3.923458
  H      -9.748830     -7.169172      4.676051
  H     -10.823154     -4.920120      4.409344
  H      -9.593658     -3.110594      3.309902
  H      -0.446919     -4.363249      5.393312
  H       0.030238     -2.996468      7.355441
  H      -1.843451     -1.962357      8.666083
  H      -4.177089     -2.430393      8.014149
  N      -4.622114     -4.581898      0.587186
  N      -4.955107     -5.037436     -0.768465
  H      -4.668931     -6.030272     -0.929831
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.193772792538
  N      -2.944415     -3.517358      1.914162
  C      -2.913269     -4.191762      0.677719
  C      -2.416266     -5.618980      0.942198
  N      -3.227592     -6.215567      2.026757
  C      -4.264066     -7.174928      1.584764
  C      -5.422126     -7.147527      2.560259
  N      -5.850050     -5.766096      2.769244
  Mo     -4.401947     -4.324217      3.106085
  N      -2.839330     -4.912460      4.370304
  C      -1.744729     -5.745324      3.891732
  C      -2.349113     -6.837609      3.038637
  H      -1.225482     -6.205150      4.745880
  H      -0.993668     -5.163608      3.326337
  H      -2.957610     -7.494121      3.674925
  H      -1.573881     -7.449399      2.547780
  H      -6.250900     -7.738311      2.140716
  H      -5.136363     -7.617397      3.521584
  H      -4.629493     -6.883165      0.597345
  H      -3.835929     -8.188762      1.511461
  H      -2.354626     -3.674588     -0.122045
  H      -4.257718     -3.928429     -0.199627
  H      -1.371451     -5.574347      1.286082
  H      -2.449003     -6.233270      0.026595
  C      -1.939394     -2.630708      2.254268
  C      -0.670858     -2.715998      1.636090
  C       0.350289     -1.836460      1.963846
  C       0.135881     -0.845870      2.932932
  C      -1.105153     -0.727826      3.538320
  C      -2.172406     -1.592811      3.213455
  C      -3.472214     -1.478008      3.835103
  O      -4.237687     -2.531541      3.955387
  C      -4.040723     -0.259679      4.354687
  F      -5.241093     -0.504264      4.970912
  S      -3.528780      1.298509      4.251109
  C      -7.154905     -5.539424      3.127283
  C      -7.917021     -6.574064      3.726984
  C      -9.211473     -6.367751      4.169035
  C      -9.815860     -5.110496      4.029522
  C      -9.119219     -4.089095      3.409689
  C      -7.803009     -4.262710      2.920479
  C      -7.122571     -3.186147      2.216494
  O      -5.863495     -3.136484      2.094167
  C      -7.815232     -2.088951      1.479743
  F      -9.165813     -2.234996      1.403605
  S      -7.095527     -0.832202      0.751980
  C      -2.611669     -4.227538      5.549781
  C      -1.287731     -3.980182      5.990456
  C      -1.019344     -3.187088      7.094985
  C      -2.066218     -2.607199      7.824211
  C      -3.373756     -2.872471      7.455744
  C      -3.685990     -3.702144      6.356153
  C      -5.047565     -4.085951      6.061355
  O      -5.413804     -4.496190      4.894180
  C      -6.106511     -4.175548      7.075715
  F      -7.304527     -4.442849      6.482797
  S      -6.050840     -4.068465      8.704403
  H      -0.479128     -3.506202      0.910588
  H       1.324286     -1.937011      1.482559
  H       0.945025     -0.173933      3.221404
  H      -1.268379      0.030184      4.300613
  H      -7.446085     -7.538717      3.907044
  H      -9.745972     -7.182131      4.661384
  H     -10.820648     -4.931466      4.412088
  H      -9.590905     -3.114592      3.322480
  H      -0.451187     -4.354769      5.404064
  H       0.018523     -2.984215      7.364883
  H      -1.859179     -1.946386      8.665928
  H      -4.191440     -2.418797      8.009370
  N      -4.620194     -4.561121      0.546701
  N      -4.982123     -5.038529     -0.784984
  H      -4.700165     -6.035752     -0.927455
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.204276688963
  N      -2.943314     -3.522424      1.908801
  C      -2.905277     -4.204897      0.678909
  C      -2.412297     -5.628222      0.939291
  N      -3.223989     -6.218561      2.027644
  C      -4.260733     -7.176459      1.585728
  C      -5.418948     -7.147564      2.558645
  N      -5.845763     -5.765662      2.764362
  Mo     -4.399783     -4.324704      3.100806
  N      -2.842909     -4.904948      4.374442
  C      -1.746221     -5.735444      3.894975
  C      -2.347964     -6.832620      3.046156
  H      -1.224206     -6.192480      4.748969
  H      -0.997273     -5.153169      3.327577
  H      -2.956970     -7.486085      3.685153
  H      -1.571541     -7.446360      2.559667
  H      -6.246071     -7.740551      2.138936
  H      -5.134933     -7.616443      3.520956
  H      -4.619009     -6.885949      0.595077
  H      -3.835525     -8.192120      1.516991
  H      -2.356415     -3.695703     -0.132654
  H      -4.264176     -3.890699     -0.220462
  H      -1.365643     -5.588521      1.278961
  H      -2.448891     -6.244378      0.025288
  C      -1.937739     -2.634945      2.247522
  C      -0.670005     -2.721882      1.627897
  C       0.353150     -1.843996      1.954090
  C       0.142118     -0.853629      2.923889
  C      -1.097820     -0.734189      3.531229
  C      -2.167374     -1.596996      3.207692
  C      -3.464289     -1.481394      3.835564
  O      -4.233653     -2.531930      3.953698
  C      -4.026297     -0.264211      4.365972
  F      -5.224983     -0.509244      4.985564
  S      -3.510620      1.293368      4.272001
  C      -7.152583     -5.542741      3.123512
  C      -7.913960     -6.580343      3.717580
  C      -9.209128     -6.376641      4.160977
  C      -9.813722     -5.119317      4.029727
  C      -9.116864     -4.094428      3.414735
  C      -7.801677     -4.266638      2.924298
  C      -7.120386     -3.183868      2.229811
  O      -5.861522     -3.132545      2.111953
  C      -7.813028     -2.080804      1.502357
  F      -9.161032     -2.237369      1.408846
  S      -7.094199     -0.809058      0.799506
  C      -2.617361     -4.221181      5.554382
  C      -1.294568     -3.972901      5.998279
  C      -1.030231     -3.177005      7.101662
  C      -2.079633     -2.594901      7.825824
  C      -3.386028     -2.862181      7.454997
  C      -3.693886     -3.695635      6.357109
  C      -5.053313     -4.083154      6.058473
  O      -5.414801     -4.492724      4.889879
  C      -6.112640     -4.178072      7.071130
  F      -7.310280     -4.445038      6.476966
  S      -6.056171     -4.078369      8.700448
  H      -0.480855     -3.512029      0.901860
  H       1.326118     -1.946012      1.471046
  H       0.952761     -0.183226      3.211636
  H      -1.259295      0.024551      4.293142
  H      -7.444311     -7.546471      3.892419
  H      -9.743247     -7.194397      4.648086
  H     -10.818148     -4.942497      4.414151
  H      -9.587793     -3.118986      3.333021
  H      -0.455990     -4.347191      5.414624
  H       0.006622     -2.972415      7.374060
  H      -1.874811     -1.930680      8.665343
  H      -4.205875     -2.407667      8.004830
  N      -4.616280     -4.539074      0.509793
  N      -5.006871     -5.036736     -0.795155
  H      -4.730465     -6.037657     -0.920207
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.214357871367
  N      -2.942400     -3.526655      1.903395
  C      -2.897906     -4.216938      0.679255
  C      -2.408908     -5.637613      0.936055
  N      -3.221185     -6.221413      2.028710
  C      -4.257585     -7.178692      1.586447
  C      -5.416127     -7.148662      2.556884
  N      -5.841683     -5.766153      2.759534
  Mo     -4.397465     -4.325028      3.096313
  N      -2.847050     -4.898474      4.378652
  C      -1.748527     -5.727041      3.898617
  C      -2.347849     -6.828424      3.053533
  H      -1.223926     -6.181736      4.752307
  H      -1.001790     -5.143873      3.329392
  H      -2.957871     -7.478914      3.694632
  H      -1.570149     -7.444147      2.571602
  H      -6.241862     -7.743479      2.137071
  H      -5.133591     -7.616501      3.520148
  H      -4.610381     -6.889293      0.593334
  H      -3.833994     -8.195471      1.521193
  H      -2.357691     -3.714308     -0.142053
  H      -4.268641     -3.848143     -0.236572
  H      -1.360458     -5.603143      1.271174
  H      -2.450383     -6.255736      0.023828
  C      -1.936174     -2.638272      2.240165
  C      -0.669527     -2.726233      1.618432
  C       0.355635     -1.849809      1.942794
  C       0.148293     -0.860064      2.913685
  C      -1.090329     -0.739839      3.523676
  C      -2.162098     -1.600594      3.201768
  C      -3.456060     -1.484208      3.836262
  O      -4.229136     -2.531805      3.952462
  C      -4.011656     -0.268228      4.377100
  F      -5.208671     -0.513579      5.000013
  S      -3.492227      1.288678      4.292069
  C      -7.150524     -5.546814      3.120039
  C      -7.910898     -6.586879      3.709436
  C      -9.206934     -6.385530      4.153861
  C      -9.811833     -5.128442      4.029346
  C      -9.114768     -4.100484      3.418337
  C      -7.800505     -4.271533      2.927225
  C      -7.117807     -3.183196      2.241655
  O      -5.858553     -3.131620      2.129753
  C      -7.808508     -2.074577      1.523131
  F      -9.153978     -2.240837      1.411222
  S      -7.090356     -0.788023      0.846049
  C      -2.623259     -4.215656      5.559140
  C      -1.301536     -3.966636      6.005856
  C      -1.040884     -3.167837      7.107988
  C      -2.092614     -2.583392      7.827145
  C      -3.398010     -2.852586      7.454283
  C      -3.701914     -3.689811      6.358252
  C      -5.059504     -4.080576      6.056100
  O      -5.416455     -4.489786      4.886205
  C      -6.119282     -4.179518      7.066992
  F      -7.316649     -4.445993      6.471694
  S      -6.062052     -4.086511      8.696929
  H      -0.482881     -3.516009      0.891481
  H       1.327327     -1.952970      1.457407
  H       0.960409     -0.191070      3.200516
  H      -1.249781      0.019195      4.285701
  H      -7.442486     -7.554294      3.879948
  H      -9.740677     -7.206260      4.636346
  H     -10.816063     -4.953608      4.415133
  H      -9.585074     -3.124267      3.340911
  H      -0.461137     -4.340918      5.424815
  H      -0.004985     -2.961676      7.382773
  H      -1.889785     -1.915665      8.664344
  H      -4.219791     -2.397017      8.000465
  N      -4.610516     -4.515913      0.476588
  N      -5.029338     -5.031946     -0.799467
  H      -4.759838     -6.035965     -0.909039
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.224027026877
  N      -2.941439     -3.529964      1.898102
  C      -2.891257     -4.227670      0.679063
  C      -2.406355     -5.646799      0.932640
  N      -3.219188     -6.224062      2.029815
  C      -4.254654     -7.181532      1.587098
  C      -5.413626     -7.150661      2.555245
  N      -5.837976     -5.767511      2.754842
  Mo     -4.395249     -4.325062      3.092623
  N      -2.851559     -4.893192      4.382806
  C      -1.751461     -5.720193      3.902428
  C      -2.348625     -6.825042      3.060449
  H      -1.224367     -6.172966      4.755625
  H      -1.007057     -5.135777      3.331537
  H      -2.960085     -7.472718      3.703040
  H      -1.569643     -7.442724      2.583072
  H      -6.238199     -7.747018      2.135400
  H      -5.132328     -7.617380      3.519449
  H      -4.603662     -6.893080      0.592273
  H      -3.831434     -8.198772      1.524304
  H      -2.358248     -3.729983     -0.149775
  H      -4.271339     -3.801372     -0.247411
  H      -1.356160     -5.617657      1.262892
  H      -2.453684     -6.266788      0.022220
  C      -1.934482     -2.640803      2.232608
  C      -0.669113     -2.729330      1.608301
  C       0.358019     -1.854215      1.930628
  C       0.154543     -0.865371      2.902871
  C      -1.082601     -0.744841      3.516002
  C      -2.156517     -1.603653      3.195967
  C      -3.447540     -1.486413      3.837217
  O      -4.224268     -2.530995      3.951756
  C      -3.996769     -0.271512      4.387917
  F      -5.192167     -0.516905      5.014015
  S      -3.473410      1.284594      4.311134
  C      -7.148808     -5.551645      3.116852
  C      -7.907812     -6.593726      3.702774
  C      -9.204856     -6.394659      4.147848
  C      -9.810407     -5.138185      4.028264
  C      -9.113355     -4.107589      3.420207
  C      -7.799823     -4.277490      2.928999
  C      -7.115462     -3.184242      2.251646
  O      -5.855356     -3.133224      2.146816
  C      -7.802834     -2.070554      1.541495
  F      -9.145771     -2.245913      1.410406
  S      -7.085611     -0.769453      0.890629
  C      -2.629186     -4.211127      5.563879
  C      -1.308414     -3.961647      6.013053
  C      -1.050926     -3.159943      7.113835
  C      -2.104692     -2.572929      7.828118
  C      -3.409241     -2.843738      7.453486
  C      -3.709781     -3.684654      6.359438
  C      -5.065947     -4.077793      6.054208
  O      -5.418964     -4.487037      4.883273
  C      -6.126256     -4.179050      7.063457
  F      -7.323540     -4.444525      6.467181
  S      -6.068287     -4.091976      8.693991
  H      -0.484884     -3.518516      0.880174
  H       1.328249     -1.958275      1.442474
  H       0.968072     -0.197650      3.188644
  H      -1.239803      0.014187      4.278479
  H      -7.440304     -7.562086      3.870019
  H      -9.738071     -7.217966      4.626509
  H     -10.814642     -4.965194      4.414862
  H      -9.583421     -3.130886      3.345680
  H      -0.466460     -4.336312      5.434496
  H      -0.015869     -2.952550      7.390844
  H      -1.903593     -1.901701      8.662948
  H      -4.232653     -2.386800      7.996176
  N      -4.602994     -4.491697      0.447055
  N      -5.049297     -5.023939     -0.798819
  H      -4.787916     -6.030556     -0.895116
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.233257081719
  N      -2.940275     -3.532332      1.893111
  C      -2.885459     -4.237016      0.678572
  C      -2.404866     -5.655486      0.929113
  N      -3.217991     -6.226461      2.030803
  C      -4.251992     -7.184883      1.587830
  C      -5.411368     -7.153359      2.554014
  N      -5.834680     -5.769583      2.750384
  Mo     -4.393343     -4.324684      3.089704
  N      -2.856253     -4.889131      4.386790
  C      -1.754848     -5.714851      3.906137
  C      -2.350139     -6.822414      3.066620
  H      -1.225255     -6.166071      4.758613
  H      -1.012930     -5.128857      3.333686
  H      -2.963340     -7.467493      3.710152
  H      -1.569954     -7.441985      2.593613
  H      -6.234986     -7.751054      2.134259
  H      -5.131072     -7.618847      3.519163
  H      -4.598829     -6.897233      0.591982
  H      -3.828067     -8.202019      1.526590
  H      -2.358000     -3.742628     -0.155575
  H      -4.272665     -3.751144     -0.252726
  H      -1.352962     -5.631613      1.254180
  H      -2.458968     -6.277046      0.020394
  C      -1.932501     -2.642699      2.225277
  C      -0.668498     -2.731513      1.598140
  C       0.360529     -1.857595      1.918309
  C       0.160962     -0.869808      2.892049
  C      -1.074606     -0.749296      3.508590
  C      -2.150614     -1.606252      3.190583
  C      -3.438789     -1.488025      3.838426
  O      -4.219206     -2.529437      3.951577
  C      -3.981695     -0.273956      4.398301
  F      -5.175591     -0.519046      5.027328
  S      -3.454137      1.281182      4.329156
  C      -7.147423     -5.557149      3.113986
  C      -7.904577     -6.600846      3.697841
  C      -9.202771     -6.404169      4.143135
  C      -9.809573     -5.148775      4.026439
  C      -9.112958     -4.115981      3.420138
  C      -7.799894     -4.284551      2.929441
  C      -7.113928     -3.187020      2.259478
  O      -5.852700     -3.136729      2.162452
  C      -7.797281     -2.068910      1.556960
  F      -9.137576     -2.253064      1.406185
  S      -7.081644     -0.753562      0.932368
  C      -2.634957     -4.207670      5.568440
  C      -1.314978     -3.958139      6.019764
  C      -1.059998     -3.153661      7.119135
  C      -2.115419     -2.563760      7.828753
  C      -3.419290     -2.835658      7.452547
  C      -3.717199     -3.680094      6.360546
  C      -5.072441     -4.074365      6.052720
  O      -5.422398     -4.484100      4.881084
  C      -6.133381     -4.175920      7.060521
  F      -7.330844     -4.439542      6.463413
  S      -6.074748     -4.094028      8.691633
  H      -0.486584     -3.519980      0.868709
  H       1.329193     -1.962388      1.427147
  H       0.975827     -0.203236      3.176683
  H      -1.229385      0.009558      4.271709
  H      -7.437383     -7.569673      3.863030
  H      -9.735155     -7.229667      4.618948
  H     -10.814041     -4.977582      4.413254
  H      -9.583393     -3.139207      3.346946
  H      -0.471776     -4.333661      5.443562
  H      -0.025631     -2.945575      7.398185
  H      -1.915737     -1.889172      8.661251
  H      -4.243967     -2.376960      7.991923
  N      -4.593856     -4.466477      0.421011
  N      -5.066472     -5.012645     -0.794431
  H      -4.814090     -6.021419     -0.879617
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.242011767375
  N      -2.938861     -3.533790      1.888592
  C      -2.880706     -4.245024      0.677877
  C      -2.404611     -5.663468      0.925425
  N      -3.217544     -6.228574      2.031522
  C      -4.249651     -7.188666      1.588761
  C      -5.409233     -7.156541      2.553465
  N      -5.831719     -5.772165      2.746270
  Mo     -4.391866     -4.323777      3.087505
  N      -2.860963     -4.886165      4.390504
  C      -1.758504     -5.710802      3.909472
  C      -2.352193     -6.820380      3.071823
  H      -1.226301     -6.160772      4.760970
  H      -1.019255     -5.122947      3.335480
  H      -2.967294     -7.463104      3.715869
  H      -1.570947     -7.441735      2.602854
  H      -6.232099     -7.755453      2.134014
  H      -5.129705     -7.620635      3.519569
  H      -4.595781     -6.901754      0.592468
  H      -3.824181     -8.205251      1.528336
  H      -2.357079     -3.752455     -0.159543
  H      -4.273242     -3.698397     -0.252549
  H      -1.351007     -5.644670      1.244919
  H      -2.466345     -6.286165      0.018224
  C      -1.930156     -2.644132      2.218516
  C      -0.667513     -2.733127      1.588486
  C       0.363334     -1.860368      1.906496
  C       0.167620     -0.873707      2.881800
  C      -1.066339     -0.753358      3.501806
  C      -2.144414     -1.608486      3.185854
  C      -3.429908     -1.489086      3.839851
  O      -4.214103     -2.527164      3.951844
  C      -3.966562     -0.275548      4.408155
  F      -5.159152     -0.519970      5.039727
  S      -3.434496      1.278434      4.346194
  C      -7.146293     -5.563183      3.111496
  C      -7.901042     -6.608136      3.694791
  C      -9.200539     -6.414111      4.139806
  C      -9.809411     -5.160354      4.023823
  C      -9.113804     -4.125773      3.418008
  C      -7.800879     -4.292674      2.928483
  C      -7.113641     -3.191410      2.265022
  O      -5.851234     -3.141442      2.176180
  C      -7.793004     -2.069621      1.569272
  F      -9.130402     -2.262589      1.398531
  S      -7.079893     -0.740301      0.970782
  C      -2.640389     -4.205237      5.572706
  C      -1.321019     -3.956197      6.025938
  C      -1.067816     -3.149223      7.123913
  C      -2.124449     -2.556072      7.829147
  C      -3.427820     -2.828333      7.451479
  C      -3.723912     -3.676001      6.361508
  C      -5.078773     -4.069919      6.051529
  O      -5.426649     -4.480605      4.879545
  C      -6.140487     -4.169619      7.058045
  F      -7.338436     -4.430212      6.460183
  S      -6.081394     -4.092263      8.689729
  H      -0.487803     -3.520840      0.857730
  H       1.330403     -1.965813      1.412277
  H       0.983754     -0.208213      3.165301
  H      -1.218570      0.005249      4.265646
  H      -7.433395     -7.576843      3.859240
  H      -9.731671     -7.241435      4.613842
  H     -10.814370     -4.991031      4.410214
  H      -9.585388     -3.149428      3.344479
  H      -0.476894     -4.333087      5.451966
  H      -0.033958     -2.941143      7.404841
  H      -1.925827     -1.878408      8.659448
  H      -4.253361     -2.367453      7.987741
  N      -4.583328     -4.440360      0.398240
  N      -5.080689     -4.998313     -0.787544
  H      -4.837657     -6.008818     -0.863463
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.250267230462
  N      -2.937233     -3.534426      1.884710
  C      -2.877223     -4.251784      0.677005
  C      -2.405707     -5.670627      0.921471
  N      -3.217781     -6.230394      2.031840
  C      -4.247690     -7.192808      1.589936
  C      -5.407120     -7.160008      2.553791
  N      -5.828964     -5.775031      2.742599
  Mo     -4.390848     -4.322258      3.085974
  N      -2.865560     -4.884088      4.393862
  C      -1.762267     -5.707737      3.912183
  C      -2.354585     -6.818737      3.075911
  H      -1.227264     -6.156691      4.762429
  H      -1.025899     -5.117788      3.336603
  H      -2.971581     -7.459363      3.720195
  H      -1.572449     -7.441742      2.610551
  H      -6.229446     -7.760083      2.134962
  H      -5.128095     -7.622498      3.520861
  H      -4.594366     -6.906680      0.593642
  H      -3.820092     -8.208522      1.529772
  H      -2.355731     -3.759848     -0.161936
  H      -4.273742     -3.644027     -0.247102
  H      -1.350371     -5.656617      1.234902
  H      -2.475849     -6.293947      0.015552
  C      -1.927430     -2.645313      2.212590
  C      -0.666090     -2.734516      1.579727
  C       0.366521     -1.862941      1.895676
  C       0.174555     -0.877417      2.872566
  C      -1.057811     -0.757217      3.495938
  C      -2.137953     -1.610492      3.181964
  C      -3.421005     -1.489681      3.841458
  O      -4.209089     -2.524308      3.952439
  C      -3.951534     -0.276387      4.417418
  F      -5.143101     -0.519791      5.051034
  S      -3.414653      1.276252      4.362339
  C      -7.145300     -5.569567      3.109470
  C      -7.897049     -6.615441      3.693728
  C      -9.198009     -6.424416      4.137940
  C      -9.809901     -5.172916      4.020477
  C      -9.115958     -4.136933      3.413870
  C      -7.802813     -4.301741      2.926190
  C      -7.114830     -3.197189      2.268297
  O      -5.851367     -3.146720      2.187738
  C      -7.790840     -2.072530      1.578335
  F      -9.124930     -2.274616      1.387517
  S      -7.081339     -0.729550      1.005550
  C      -2.645355     -4.203709      5.576598
  C      -1.326407     -3.955768      6.031561
  C      -1.074253     -3.146691      7.128243
  C      -2.131637     -2.549955      7.829429
  C      -3.434683     -2.821746      7.450340
  C      -3.729772     -3.672258      6.362296
  C      -5.084790     -4.064255      6.050513
  O      -5.431497     -4.476299      4.878483
  C      -6.147466     -4.159985      7.055785
  F      -7.346208     -4.416175      6.457146
  S      -6.088284     -4.086663      8.688049
  H      -0.488484     -3.521493      0.847691
  H       1.332027     -1.969017      1.398488
  H       0.991917     -0.212989      3.155002
  H      -1.207419      0.001138      4.260506
  H      -7.428103     -7.583393      3.858801
  H      -9.727394     -7.253228      4.611325
  H     -10.815622     -5.005635      4.405806
  H      -9.589553     -3.161573      3.338316
  H      -0.481671     -4.334501      5.459699
  H      -0.040721     -2.939385      7.410915
  H      -1.933700     -1.869618      8.657757
  H      -4.260691     -2.358296      7.983709
  N      -4.571617     -4.413414      0.378565
  N      -5.091805     -4.981293     -0.779263
  H      -4.857835     -5.993078     -0.847299
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.258023328613
  N      -2.935470     -3.534365      1.881627
  C      -2.875198     -4.257365      0.675975
  C      -2.408218     -5.676901      0.917160
  N      -3.218649     -6.231934      2.031654
  C      -4.246201     -7.197216      1.591336
  C      -5.404982     -7.163578      2.555084
  N      -5.826311     -5.777985      2.739447
  Mo     -4.390257     -4.320083      3.085056
  N      -2.869975     -4.882680      4.396769
  C      -1.766028     -5.705324      3.914065
  C      -2.357151     -6.817295      3.078792
  H      -1.227985     -6.153436      4.762786
  H      -1.032769     -5.113080      3.336814
  H      -2.975883     -7.456089      3.723183
  H      -1.574289     -7.441779      2.616563
  H      -6.226999     -7.764814      2.137306
  H      -5.126132     -7.624229      3.523114
  H      -4.594479     -6.912021      0.595362
  H      -3.816122     -8.211854      1.531040
  H      -2.354171     -3.765222     -0.163016
  H      -4.274695     -3.588800     -0.236750
  H      -1.351098     -5.667342      1.223969
  H      -2.487408     -6.300271      0.012253
  C      -1.924333     -2.646465      2.207699
  C      -0.664225     -2.735995      1.572132
  C       0.370110     -1.865670      1.886181
  C       0.181767     -0.881252      2.864642
  C      -1.049065     -0.761061      3.491181
  C      -2.131278     -1.612420      3.179036
  C      -3.412207     -1.489912      3.843196
  O      -4.204287     -2.521051      3.953215
  C      -3.936810     -0.276624      4.426003
  F      -5.127736     -0.518673      5.061046
  S      -3.394827      1.274497      4.377618
  C      -7.144329     -5.576117      3.108007
  C      -7.892481     -6.622572      3.694730
  C      -9.195038     -6.434903      4.137660
  C      -9.810938     -5.186303      4.016603
  C      -9.119339     -4.149292      3.407931
  C      -7.805623     -4.311578      2.922726
  C      -7.117537     -3.204107      2.269408
  O      -5.853263     -3.152053      2.197014
  C      -7.791307     -2.077460      1.584151
  F      -9.121556     -2.289213      1.373407
  S      -7.086604     -0.721182      1.036429
  C      -2.649803     -4.202938      5.580057
  C      -1.331104     -3.956712      6.036607
  C      -1.079322     -3.146000      7.132173
  C      -2.137005     -2.545432      7.829706
  C      -3.439895     -2.815909      7.449198
  C      -3.734741     -3.668796      6.362900
  C      -5.090408     -4.057370      6.049544
  O      -5.436683     -4.471080      4.877678
  C      -6.154272     -4.147206      7.053472
  F      -7.354070     -4.397535      6.453925
  S      -6.095514     -4.077574      8.686334
  H      -0.488648     -3.522291      0.838889
  H       1.334127     -1.972389      1.386201
  H       1.000344     -0.217920      3.146102
  H      -1.196029     -0.002906      4.256424
  H      -7.421408     -7.589131      3.861793
  H      -9.722148     -7.264865      4.611557
  H     -10.817672     -5.021288      4.400285
  H      -9.595805     -3.175488      3.328735
  H      -0.486037     -4.337669      5.466718
  H      -0.045945     -2.940204      7.416476
  H      -1.939376     -1.862903      8.656351
  H      -4.265996     -2.349576      7.979926
  N      -4.558795     -4.385671      0.361842
  N      -5.099565     -4.961946     -0.770496
  H      -4.873669     -5.974541     -0.831568
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.265299227741
  N      -2.933689     -3.533738      1.879462
  C      -2.874782     -4.261790      0.674785
  C      -2.412150     -5.682229      0.912414
  N      -3.220103     -6.233207      2.030889
  C      -4.245300     -7.201752      1.592892
  C      -5.402849     -7.167105      2.557345
  N      -5.823732     -5.780879      2.736868
  Mo     -4.390030     -4.317250      3.084685
  N      -2.874183     -4.881712      4.399128
  C      -1.769708     -5.703228      3.914945
  C      -2.359742     -6.815881      3.080412
  H      -1.228353     -6.150618      4.761873
  H      -1.039803     -5.108499      3.335931
  H      -2.979900     -7.453133      3.724912
  H      -1.576280     -7.441625      2.620819
  H      -6.224807     -7.769530      2.141132
  H      -5.123744     -7.625694      3.526297
  H      -4.596098     -6.917678      0.597480
  H      -3.812577     -8.215203      1.532171
  H      -2.352580     -3.768944     -0.163040
  H      -4.276470     -3.533444     -0.221953
  H      -1.353182     -5.676739      1.212005
  H      -2.500860     -6.305042      0.008218
  C      -1.920918     -2.647779      2.203956
  C      -0.661983     -2.737804      1.565827
  C       0.374059     -1.868825      1.878195
  C       0.189214     -0.885469      2.858203
  C      -1.040170     -0.765056      3.487652
  C      -2.124463     -1.614408      3.177132
  C      -3.403650     -1.489877      3.845009
  O      -4.199812     -2.517579      3.954016
  C      -3.922597     -0.276420      4.433841
  F      -5.113336     -0.516788      5.069611
  S      -3.375238      1.273021      4.392047
  C      -7.143316     -5.582651      3.107215
  C      -7.887319     -6.629328      3.697841
  C      -9.191560     -6.445304      4.139112
  C      -9.812393     -5.200228      4.012517
  C      -9.123788     -4.162574      3.400555
  C      -7.809188     -4.321966      2.918347
  C      -7.121672     -3.211922      2.268554
  O      -5.856908     -3.157098      2.204049
  C      -7.794564     -2.084237      1.586789
  F      -9.120352     -2.306395      1.356414
  S      -7.095846     -0.715154      1.063132
  C      -2.653741     -4.202768      5.583033
  C      -1.335140     -3.958825      6.041042
  C      -1.083139     -3.146993      7.135735
  C      -2.140706     -2.542482      7.830066
  C      -3.443593     -2.810872      7.448127
  C      -3.738862     -3.665599      6.363317
  C      -5.095595     -4.049422      6.048503
  O      -5.441951     -4.464986      4.876916
  C      -6.160886     -4.131720      7.050872
  F      -7.361933     -4.374766      6.450199
  S      -6.103141     -4.065576      8.684355
  H      -0.488396     -3.523478      0.831450
  H       1.336684     -1.976214      1.375637
  H       1.009021     -0.223298      3.138788
  H      -1.184514     -0.007026      4.253487
  H      -7.413388     -7.593898      3.868199
  H      -9.715874     -7.276070      4.614695
  H     -10.820343     -5.037700      4.394084
  H      -9.603902     -3.190873      3.316258
  H      -0.489985     -4.342252      5.472961
  H      -0.049765     -2.943355      7.421567
  H      -1.943026     -1.858295      8.655373
  H      -4.269463     -2.341465      7.976508
  N      -4.544793     -4.357247      0.347946
  N      -5.103603     -4.940773     -0.761892
  H      -4.884059     -5.953698     -0.816478
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.272126774409
  N      -2.932026     -3.532656      1.878263
  C      -2.876117     -4.265038      0.673385
  C      -2.417476     -5.686536      0.907154
  N      -3.222083     -6.234209      2.029504
  C      -4.245062     -7.206249      1.594540
  C      -5.400765     -7.170479      2.560519
  N      -5.821273     -5.783631      2.734906
  Mo     -4.390084     -4.313797      3.084796
  N      -2.878170     -4.880942      4.400836
  C      -1.773231     -5.701111      3.914686
  C      -2.362207     -6.814313      3.080742
  H      -1.228277     -6.147849      4.759569
  H      -1.046942     -5.103705      3.333825
  H      -2.983342     -7.450345      3.725458
  H      -1.578213     -7.441040      2.623291
  H      -6.222910     -7.774161      2.146439
  H      -5.120878     -7.626812      3.530317
  H      -4.599189     -6.923469      0.599892
  H      -3.809656     -8.218469      1.533159
  H      -2.351157     -3.771306     -0.162296
  H      -4.279368     -3.478755     -0.203231
  H      -1.356596     -5.684673      1.198904
  H      -2.516002     -6.308200      0.003366
  C      -1.917277     -2.649384      2.201377
  C      -0.659473     -2.740091      1.560823
  C       0.378282     -1.872604      1.871792
  C       0.196833     -0.890277      2.853343
  C      -1.031207     -0.769341      3.485405
  C      -2.117596     -1.616563      3.176252
  C      -3.395462     -1.489661      3.846832
  O      -4.195766     -2.514044      3.954694
  C      -3.909061     -0.275919      4.440891
  F      -5.100113     -0.514269      5.076629
  S      -3.356037      1.271683      4.405649
  C      -7.142254     -5.589023      3.107182
  C      -7.881677     -6.635527      3.703027
  C      -9.187633     -6.455299      4.142353
  C      -9.814183     -5.214304      4.008490
  C      -9.129116     -4.176433      3.392107
  C      -7.813369     -4.332685      2.913330
  C      -7.127053     -3.220444      2.265991
  O      -5.862147     -3.161703      2.209001
  C      -7.800502     -2.092728      1.586402
  F      -9.121189     -2.326107      1.336902
  S      -7.108941     -0.711395      1.085570
  C      -2.657195     -4.203014      5.585489
  C      -1.338568     -3.961835      6.044824
  C      -1.085856     -3.149438      7.138953
  C      -2.142949     -2.541048      7.830593
  C      -3.445968     -2.806697      7.447212
  C      -3.742206     -3.662674      6.363565
  C      -5.100333     -4.040661      6.047309
  O      -5.447054     -4.458166      4.876032
  C      -6.167293     -4.114123      7.047813
  F      -7.369677     -4.348604      6.445714
  S      -6.111198     -4.051412      8.681944
  H      -0.487867     -3.525184      0.825357
  H       1.339630     -1.980700      1.366896
  H       1.017919     -0.229388      3.133178
  H      -1.172985     -0.011369      4.251754
  H      -7.404318     -7.597585      3.877895
  H      -9.708703     -7.286490      4.620756
  H     -10.823499     -5.054436      4.387571
  H      -9.613503     -3.207320      3.301436
  H      -0.493526     -4.347816      5.478340
  H      -0.052363     -2.948480      7.426213
  H      -1.944898     -1.855775      8.654951
  H      -4.271335     -2.334179      7.973596
  N      -4.529506     -4.328436      0.336755
  N      -5.103606     -4.918478     -0.753792
  H      -4.887990     -5.931234     -0.801989
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.278545617780
  N      -2.930604     -3.531226      1.878052
  C      -2.879302     -4.267077      0.671724
  C      -2.424151     -5.689753      0.901337
  N      -3.224546     -6.234923      2.027486
  C      -4.245525     -7.210545      1.596212
  C      -5.398804     -7.173623      2.564493
  N      -5.819048     -5.786205      2.733563
  Mo     -4.390350     -4.309805      3.085330
  N      -2.881940     -4.880155      4.401817
  C      -1.776549     -5.698692      3.913212
  C      -2.364433     -6.812434      3.079786
  H      -1.227717     -6.144811      4.755822
  H      -1.054135     -5.098418      3.330447
  H      -2.985996     -7.447607      3.724891
  H      -1.579913     -7.439801      2.623999
  H      -6.221345     -7.778669      2.153124
  H      -5.117524     -7.627539      3.535021
  H      -4.603667     -6.929188      0.602506
  H      -3.807476     -8.221534      1.533975
  H      -2.350057     -3.772523     -0.161013
  H      -4.283634     -3.425516     -0.181140
  H      -1.361311     -5.691012      1.184641
  H      -2.532610     -6.309721     -0.002322
  C      -1.913512     -2.651367      2.199949
  C      -0.656828     -2.742931      1.557059
  C       0.382666     -1.877121      1.866953
  C       0.204541     -0.895820      2.850075
  C      -1.022262     -0.774020      3.484446
  C      -2.110775     -1.618967      3.176380
  C      -3.387748     -1.489346      3.848630
  O      -4.192235     -2.510558      3.955156
  C      -3.896324     -0.275242      4.447149
  F      -5.088206     -0.511227      5.082061
  S      -3.337337      1.270361      4.418449
  C      -7.141181     -5.595127      3.107947
  C      -7.875734     -6.641034      3.710163
  C      -9.183369     -6.464595      4.147373
  C      -9.816223     -5.228144      4.004812
  C      -9.135117     -4.190507      3.383013
  C      -7.818025     -4.343514      2.907958
  C      -7.133427     -3.229519      2.262007
  O      -5.868717     -3.165856      2.212092
  C      -7.808740     -2.102784      1.583179
  F      -9.123678     -2.348184      1.315076
  S      -7.125353     -0.709870      1.103672
  C      -2.660212     -4.203496      5.587405
  C      -1.341464     -3.965424      6.047901
  C      -1.087658     -3.153036      7.141818
  C      -2.143989     -2.541026      7.831339
  C      -3.447245     -2.803451      7.446535
  C      -3.744873     -3.660048      6.363672
  C      -5.104628     -4.031393      6.045929
  O      -5.451801     -4.450846      4.874934
  C      -6.173479     -4.095078      7.044214
  F      -7.377183     -4.319945      6.440341
  S      -6.119665     -4.035851      8.679014
  H      -0.487230     -3.527445      0.820497
  H       1.342841     -1.985959      1.359953
  H       1.026980     -0.236369      3.129294
  H      -1.161534     -0.016056      4.251245
  H      -7.394558     -7.600149      3.890595
  H      -9.700840     -7.295799      4.629654
  H     -10.826988     -5.071036      4.381174
  H      -9.624214     -3.224383      3.284950
  H      -0.496691     -4.353868      5.482749
  H      -0.053953     -2.955116      7.430388
  H      -1.945305     -1.855256      8.655169
  H      -4.271901     -2.327956      7.971330
  N      -4.512877     -4.299652      0.328096
  N      -5.099401     -4.895787     -0.746354
  H      -4.884723     -5.907837     -0.787969
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.284581835132
  N      -2.929494     -3.529570      1.878809
  C      -2.884315     -4.267900      0.669770
  C      -2.432047     -5.691843      0.894979
  N      -3.227441     -6.235347      2.024857
  C      -4.246683     -7.214533      1.597840
  C      -5.397038     -7.176498      2.569103
  N      -5.817210     -5.788601      2.732787
  Mo     -4.390754     -4.305394      3.086217
  N      -2.885506     -4.879191      4.402038
  C      -1.779635     -5.695779      3.910536
  C      -2.366346     -6.810127      3.077600
  H      -1.226685     -6.141283      4.750680
  H      -1.061327     -5.092469      3.325849
  H      -2.987722     -7.444843      3.723296
  H      -1.581240     -7.437739      2.623033
  H      -6.220129     -7.783073      2.161014
  H      -5.113701     -7.627858      3.540229
  H      -4.609395     -6.934695      0.605233
  H      -3.806078     -8.224319      1.534607
  H      -2.349284     -3.772776     -0.159344
  H      -4.289450     -3.374484     -0.156309
  H      -1.367227     -5.695665      1.169324
  H      -2.550358     -6.309650     -0.008786
  C      -1.909716     -2.653789      2.199613
  C      -0.654181     -2.746328      1.554396
  C       0.387075     -1.882396      1.863548
  C       0.212231     -0.902141      2.848304
  C      -1.013412     -0.779136      3.484707
  C      -2.104082     -1.621678      3.177460
  C      -3.380559     -1.488993      3.850383
  O      -4.189264     -2.507163      3.955353
  C      -3.884432     -0.274452      4.452647
  F      -5.077642     -0.507714      5.085936
  S      -3.319188      1.268986      4.430460
  C      -7.140150     -5.600888      3.109488
  C      -7.869704     -6.645767      3.719015
  C      -9.178914     -6.472941      4.154060
  C      -9.818443     -5.241376      4.001693
  C      -9.141572     -4.204440      3.373666
  C      -7.822997     -4.354235      2.902510
  C      -7.140500     -3.239000      2.256954
  O      -5.876274     -3.169620      2.213609
  C      -7.818801     -2.114221      1.577497
  F      -9.127402     -2.372360      1.291444
  S      -7.144499     -0.710414      1.117697
  C      -2.662859     -4.204066      5.588789
  C      -1.343923     -3.969278      6.050232
  C      -1.088739     -3.157455      7.144307
  C      -2.144098     -2.542275      7.832330
  C      -3.447675     -2.801198      7.446165
  C      -3.746985     -3.657778      6.363682
  C      -5.108526     -4.021943      6.044357
  O      -5.456073     -4.443295      4.873581
  C      -6.179486     -4.075210      7.040043
  F      -7.384387     -4.289659      6.434008
  S      -6.128564     -4.019609      8.675529
  H      -0.486660     -3.530214      0.816682
  H       1.346164     -1.991991      1.354634
  H       1.036113     -0.244300      3.127028
  H      -1.150232     -0.021157      4.251922
  H      -7.384496     -7.601614      3.905857
  H      -9.692549     -7.303725      4.641155
  H     -10.830673     -5.087042      4.375234
  H      -9.635604     -3.241596      3.267465
  H      -0.499535     -4.359928      5.486092
  H      -0.054759     -2.962759      7.434040
  H      -1.944584     -1.856586      8.656056
  H      -4.271475     -2.323019      7.969834
  N      -4.494926     -4.271407      0.321680
  N      -5.090949     -4.873420     -0.739695
  H      -4.873840     -5.884183     -0.774376
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.290237047621
  N      -2.928721     -3.527819      1.880427
  C      -2.890999     -4.267540      0.667441
  C      -2.440907     -5.692801      0.888104
  N      -3.230677     -6.235509      2.021666
  C      -4.248485     -7.218197      1.599395
  C      -5.395523     -7.179100      2.574190
  N      -5.815931     -5.790857      2.732458
  Mo     -4.391229     -4.300728      3.087355
  N      -2.888881     -4.877931      4.401506
  C      -1.782466     -5.692254      3.906751
  C      -2.367865     -6.807323      3.074295
  H      -1.225218     -6.137119      4.744294
  H      -1.068435     -5.085786      3.320171
  H      -2.988423     -7.442012      3.720773
  H      -1.582040     -7.434739      2.620560
  H      -6.219239     -7.787459      2.169937
  H      -5.109448     -7.627724      3.545796
  H      -4.616238     -6.940031      0.608019
  H      -3.805437     -8.226829      1.535127
  H      -2.348735     -3.772218     -0.157465
  H      -4.297112     -3.326469     -0.129470
  H      -1.374119     -5.698576      1.153113
  H      -2.568775     -6.308100     -0.015927
  C      -1.906011     -2.656642      2.200218
  C      -0.651686     -2.750164      1.552575
  C       0.391339     -1.888328      1.861331
  C       0.219772     -0.909190      2.847868
  C      -1.004747     -0.784680      3.486068
  C      -2.097617     -1.624701      3.179384
  C      -3.373900     -1.488630      3.852075
  O      -4.186878     -2.503803      3.955273
  C      -3.873314     -0.273545      4.457498
  F      -5.068275     -0.503710      5.088420
  S      -3.301492      1.267529      4.441777
  C      -7.139233     -5.606264      3.111708
  C      -7.863831     -6.649725      3.729224
  C      -9.174441     -6.480188      4.162176
  C      -9.820796     -5.253698      3.999303
  C      -9.148289     -4.217900      3.364493
  C      -7.828152     -4.364626      2.897260
  C      -7.147985     -3.248700      2.251290
  O      -5.884445     -3.173084      2.213917
  C      -7.830104     -2.126720      1.569960
  F      -9.131819     -2.398166      1.266482
  S      -7.165593     -0.712712      1.128275
  C      -2.665212     -4.204595      5.589693
  C      -1.346050     -3.973085      6.051817
  C      -1.089299     -3.162363      7.146433
  C      -2.143560     -2.544645      7.833603
  C      -3.447523     -2.800002      7.446179
  C      -3.748678     -3.655937      6.363664
  C      -5.112116     -4.012594      6.042605
  O      -5.459823     -4.435800      4.871978
  C      -6.185417     -4.054996      7.035283
  F      -7.391311     -4.258430      6.426661
  S      -6.137995     -4.003282      8.671471
  H      -0.486330     -3.533305      0.813583
  H       1.349407     -1.998654      1.350646
  H       1.045196     -0.253155      3.126230
  H      -1.139137     -0.026732      4.253734
  H      -7.374535     -7.602096      3.923042
  H      -9.684127     -7.310129      4.654847
  H     -10.834440     -5.102080      4.370066
  H      -9.647267     -3.258502      3.249753
  H      -0.502122     -4.365538      5.488316
  H      -0.055007     -2.970912      7.437161
  H      -1.943105     -1.859586      8.657643
  H      -4.270395     -2.319592      7.969226
  N      -4.475848     -4.244359      0.317064
  N      -5.078432     -4.852231     -0.733988
  H      -4.855289     -5.861042     -0.761364
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.295485189494
  N      -2.928251     -3.526146      1.882662
  C      -2.898996     -4.266108      0.664615
  C      -2.450261     -5.692681      0.880750
  N      -3.234048     -6.235464      2.017995
  C      -4.250747     -7.221594      1.600884
  C      -5.394245     -7.181458      2.579572
  N      -5.815374     -5.793044      2.732368
  Mo     -4.391689     -4.296031      3.088600
  N      -2.892051     -4.876303      4.400282
  C      -1.784972     -5.688066      3.902050
  C      -2.368831     -6.803995      3.070044
  H      -1.223338     -6.132231      4.736938
  H      -1.075305     -5.078374      3.313663
  H      -2.987963     -7.439113      3.717448
  H      -1.582075     -7.430740      2.616840
  H      -6.218544     -7.791981      2.179674
  H      -5.104790     -7.627069      3.551602
  H      -4.623938     -6.945366      0.610823
  H      -3.805378     -8.229135      1.535690
  H      -2.348170     -3.770997     -0.155592
  H      -4.307152     -3.282404     -0.101440
  H      -1.381553     -5.699764      1.136235
  H      -2.587145     -6.305324     -0.023590
  C      -1.902533     -2.659880      2.201463
  C      -0.649504     -2.754243      1.551169
  C       0.395291     -1.894767      1.859908
  C       0.227068     -0.916899      2.848496
  C      -0.996300     -0.790634      3.488310
  C      -2.091460     -1.628011      3.181934
  C      -3.367711     -1.488251      3.853653
  O      -4.185059     -2.500311      3.954911
  C      -3.862795     -0.272425      4.461820
  F      -5.059811     -0.499123      5.089729
  S      -3.284083      1.266041      4.452447
  C      -7.138501     -5.611256      3.114403
  C      -7.858388     -6.653011      3.740219
  C      -9.170163     -6.486336      4.171241
  C      -9.823293     -5.264923      3.997652
  C      -9.155118     -4.230600      3.355900
  C      -7.833369     -4.374446      2.892516
  C      -7.155646     -3.258326      2.245716
  O      -5.892880     -3.176295      2.213559
  C      -7.842125     -2.139710      1.561726
  F      -9.136520     -2.424749      1.241333
  S      -7.187976     -0.716022      1.137012
  C      -2.667360     -4.204991      5.590225
  C      -1.347970     -3.976538      6.052727
  C      -1.089582     -3.167403      7.148276
  C      -2.142720     -2.547947      7.835212
  C      -3.447109     -2.799917      7.446649
  C      -3.750119     -3.654625      6.363702
  C      -5.115546     -4.003595      6.040680
  O      -5.463070     -4.428661      4.870166
  C      -6.191500     -4.034689      7.029875
  F      -7.398114     -4.226488      6.418155
  S      -6.148274     -3.987173      8.666781
  H      -0.486424     -3.536447      0.810706
  H       1.352384     -2.005780      1.347540
  H       1.054169     -0.262930      3.126674
  H      -1.128213     -0.032883      4.256590
  H      -7.365112     -7.601841      3.941221
  H      -9.675929     -7.315072      4.669975
  H     -10.838252     -5.115917      4.365798
  H      -9.658848     -3.274656      3.232635
  H      -0.504527     -4.370266      5.489472
  H      -0.054968     -2.979060      7.439835
  H      -1.941326     -1.864011      8.659962
  H      -4.269063     -2.317876      7.969590
  N      -4.456049     -4.219367      0.313653
  N      -5.062254     -4.833326     -0.729507
  H      -4.829338     -5.839387     -0.749390
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.300289471651
  N      -2.927983     -3.524796      1.885198
  C      -2.907714     -4.263908      0.661211
  C      -2.459510     -5.691732      0.873067
  N      -3.237267     -6.235322      2.014014
  C      -4.253195     -7.224783      1.602345
  C      -5.393187     -7.183573      2.585008
  N      -5.815699     -5.795216      2.732209
  Mo     -4.392024     -4.291577      3.089796
  N      -2.894961     -4.874309      4.398472
  C      -1.787054     -5.683280      3.896740
  C      -2.369060     -6.800220      3.065131
  H      -1.221071     -6.126638      4.729037
  H      -1.081713     -5.070382      3.306692
  H      -2.986236     -7.436217      3.713539
  H      -1.581096     -7.425822      2.612277
  H      -6.217874     -7.796739      2.189861
  H      -5.099874     -7.625794      3.557493
  H      -4.632032     -6.950815      0.613606
  H      -3.805669     -8.231321      1.536509
  H      -2.347188     -3.769432     -0.153902
  H      -4.320337     -3.243369     -0.073018
  H      -1.388977     -5.699544      1.119077
  H      -2.604682     -6.301863     -0.031462
  C      -1.899431     -2.663411      2.202953
  C      -0.647796     -2.758274      1.549651
  C       0.398745     -1.901453      1.858755
  C       0.233994     -0.925082      2.849779
  C      -0.988131     -0.796905      3.491085
  C      -2.085696     -1.631545      3.184793
  C      -3.361888     -1.487837      3.855032
  O      -4.183762     -2.496447      3.954281
  C      -3.852582     -0.270922      4.465723
  F      -5.051763     -0.493763      5.090195
  S      -3.266635      1.264616      4.462411
  C      -7.138039     -5.615871      3.117222
  C      -7.853679     -6.655872      3.751111
  C      -9.166322     -6.491613      4.180456
  C      -9.825994     -5.275043      3.996625
  C      -9.161981     -4.242302      3.348372
  C      -7.838574     -4.383396      2.888615
  C      -7.163312     -3.267413      2.241190
  O      -5.901258     -3.179216      2.213264
  C      -7.854319     -2.152215      1.554520
  F      -9.141050     -2.450654      1.217388
  S      -7.210767     -0.719214      1.146389
  C      -2.669379     -4.205178      5.590520
  C      -1.349806     -3.979265      6.053053
  C      -1.089847     -3.172107      7.149904
  C      -2.141960     -2.551895      7.837176
  C      -3.446781     -2.800968      7.447615
  C      -3.751483     -3.653963      6.363890
  C      -5.118995     -3.995171      6.038588
  O      -5.465873     -4.422214      4.868214
  C      -6.198024     -4.014380      7.023723
  F      -7.405006     -4.193888      6.408284
  S      -6.159843     -3.971509      8.661370
  H      -0.487086     -3.539285      0.807469
  H       1.354882     -2.013077      1.344741
  H       1.062935     -0.273490      3.127993
  H      -1.117451     -0.039651      4.260286
  H      -7.356677     -7.601277      3.959013
  H      -9.668325     -7.318947      4.685333
  H     -10.842126     -5.128565      4.362467
  H      -9.670073     -3.289635      3.217187
  H      -0.506806     -4.373612      5.489644
  H      -0.054935     -2.986539      7.442134
  H      -1.939778     -1.869471      8.662984
  H      -4.267932     -2.318057      7.970970
  N      -4.436178     -4.197412      0.310792
  N      -5.043052     -4.818017     -0.726546
  H      -4.796569     -5.820353     -0.739080
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.304627132698
  N      -2.927665     -3.524147      1.887607
  C      -2.916163     -4.261670      0.657164
  C      -2.467851     -5.690629      0.865433
  N      -3.239919     -6.235326      2.010119
  C      -4.255465     -7.227852      1.603946
  C      -5.392405     -7.185364      2.590186
  N      -5.817083     -5.797310      2.731515
  Mo     -4.391968     -4.287670      3.090773
  N      -2.897425     -4.871986      4.396199
  C      -1.788514     -5.678136      3.891298
  C      -2.368342     -6.796271      3.060112
  H      -1.218410     -6.120497      4.721259
  H      -1.087267     -5.062239      3.299746
  H      -2.983207     -7.433465      3.709560
  H      -1.578889     -7.420382      2.607614
  H      -6.217113     -7.801694      2.199918
  H      -5.095126     -7.623733      3.563306
  H      -4.639698     -6.956448      0.616360
  H      -3.806076     -8.233548      1.537989
  H      -2.345071     -3.768375     -0.152633
  H      -4.337294     -3.210819     -0.044988
  H      -1.395633     -5.698790      1.102305
  H      -2.620515     -6.298823     -0.038946
  C      -1.896839     -2.667084      2.204079
  C      -0.646717     -2.761784      1.547218
  C       0.401466     -1.907908      1.857063
  C       0.240379     -0.933352      2.851069
  C      -0.980315     -0.803262      3.493821
  C      -2.080411     -1.635151      3.187430
  C      -3.356248     -1.487348      3.856009
  O      -4.182821     -2.491907      3.953307
  C      -3.842363     -0.268818      4.469228
  F      -5.043528     -0.487507      5.090133
  S      -3.249078      1.263457      4.471263
  C      -7.137935     -5.620016      3.119548
  C      -7.850101     -6.658674      3.760413
  C      -9.163251     -6.496515      4.188329
  C      -9.829120     -5.284220      3.995665
  C      -9.168949     -4.252737      3.342345
  C      -7.843733     -4.390945      2.885962
  C      -7.170915     -3.275128      2.239158
  O      -5.909298     -3.181569      2.214078
  C      -7.866353     -2.162601      1.551164
  F      -9.145415     -2.473337      1.197611
  S      -7.233245     -0.720368      1.160546
  C      -2.671245     -4.205028      5.590722
  C      -1.351601     -3.980680      6.052852
  C      -1.090334     -3.175742      7.151354
  C      -2.141692     -2.556058      7.839476
  C      -3.446911     -2.803227      7.449105
  C      -3.752881     -3.654144      6.364320
  C      -5.122610     -3.987659      6.036294
  O      -5.468188     -4.416907      4.866150
  C      -6.205288     -3.994191      7.016612
  F      -7.412216     -4.160487      6.396672
  S      -6.173262     -3.956613      8.655035
  H      -0.488391     -3.541276      0.803021
  H       1.356642     -2.020004      1.341374
  H       1.071334     -0.284493      3.129585
  H      -1.106849     -0.047005      4.264451
  H      -7.349793     -7.601018      3.974260
  H      -9.661795     -7.322575      4.698761
  H     -10.846275     -5.140344      4.359607
  H      -9.680840     -3.302930      3.204662
  H      -0.508907     -4.374810      5.488893
  H      -0.055197     -2.992332      7.444106
  H      -1.939097     -1.875399      8.666627
  H      -4.267529     -2.320483      7.973407
  N      -4.416831     -4.179694      0.307890
  N      -5.021476     -4.807953     -0.725222
  H      -4.757692     -5.805415     -0.730866
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.308531634787
  N      -2.926990     -3.524731      1.889321
  C      -2.923036     -4.260738      0.652326
  C      -2.474194     -5.690534      0.858625
  N      -3.241463     -6.235820      2.007102
  C      -4.257157     -7.230865      1.606180
  C      -5.392184     -7.186508      2.594830
  N      -5.819898     -5.798962      2.729680
  Mo     -4.391070     -4.284572      3.091369
  N      -2.899008     -4.869232      4.393522
  C      -1.788966     -5.672914      3.886395
  C      -2.366461     -6.792554      3.056015
  H      -1.215203     -6.113890      4.714573
  H      -1.091311     -5.054619      3.293350
  H      -2.978954     -7.430904      3.706619
  H      -1.575349     -7.415169      2.604158
  H      -6.216338     -7.806483      2.209117
  H      -5.091484     -7.620445      3.569008
  H      -4.645716     -6.962273      0.619271
  H      -3.806482     -8.236029      1.540999
  H      -2.340934     -3.769456     -0.152230
  H      -4.358168     -3.186825     -0.018257
  H      -1.400497     -5.698860      1.087088
  H      -2.633379     -6.297957     -0.044885
  C      -1.894983     -2.670637      2.203903
  C      -0.646524     -2.764089      1.542675
  C       0.403088     -1.913482      1.853662
  C       0.245947     -0.941179      2.851442
  C      -0.972990     -0.809361      3.495668
  C      -2.075759     -1.638583      3.189010
  C      -3.350560     -1.486765      3.856225
  O      -4.181948     -2.486381      3.951742
  C      -3.831718     -0.265920      4.472427
  F      -5.034066     -0.480409      5.090435
  S      -3.231366      1.262746      4.478481
  C      -7.138444     -5.623284      3.120401
  C      -7.848347     -6.661806      3.765853
  C      -9.161532     -6.501748      4.192495
  C      -9.833225     -5.292679      3.993709
  C      -9.176490     -4.261435      3.338290
  C      -7.849070     -4.396064      2.884980
  C      -7.178705     -3.280080      2.241555
  O      -5.916871     -3.182738      2.217448
  C      -7.878066     -2.168325      1.555541
  F      -9.150057     -2.488590      1.185953
  S      -7.254019     -0.717037      1.184491
  C      -2.672697     -4.204053      5.590840
  C      -1.353212     -3.979505      6.051951
  C      -1.091245     -3.176885      7.152500
  C      -2.142402     -2.559707      7.842034
  C      -3.447924     -2.806845      7.451125
  C      -3.754267     -3.655386      6.365003
  C      -5.126407     -3.981846      6.033702
  O      -5.469710     -4.413511      4.863891
  C      -6.213388     -3.975248      7.008274
  F      -7.419750     -4.127393      6.382944
  S      -6.188829     -3.944146      8.647529
  H      -0.490458     -3.541619      0.796097
  H       1.357264     -2.025809      1.336184
  H       1.079120     -0.295476      3.130588
  H      -1.096445     -0.054887      4.268523
  H      -7.345347     -7.601769      3.983837
  H      -9.657046     -7.327199      4.706954
  H     -10.851262     -5.151820      4.356284
  H      -9.691469     -3.313789      3.196791
  H      -0.510528     -4.372221      5.487010
  H      -0.056036     -2.994515      7.445637
  H      -1.940149     -1.880963      8.670817
  H      -4.268554     -2.325938      7.977060
  N      -4.398283     -4.167819      0.304443
  N      -4.998136     -4.805257     -0.725358
  H      -4.713706     -5.796618     -0.724787
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.312057398428
  N      -2.925852     -3.527032      1.889912
  C      -2.927222     -4.262438      0.646566
  C      -2.477846     -5.692663      0.853623
  N      -3.241608     -6.237009      2.005952
  C      -4.258137     -7.233755      1.610074
  C      -5.392894     -7.186378      2.599320
  N      -5.824676     -5.799459      2.726353
  Mo     -4.388982     -4.282347      3.091531
  N      -2.898982     -4.865623      4.390297
  C      -1.787765     -5.667416      3.882463
  C      -2.363293     -6.789234      3.054002
  H      -1.210821     -6.106220      4.709654
  H      -1.093044     -5.047827      3.287464
  H      -2.973564     -7.428169      3.706212
  H      -1.570648     -7.410834      2.603245
  H      -6.215708     -7.810512      2.217523
  H      -5.089977     -7.614929      3.575289
  H      -4.649297     -6.968354      0.623110
  H      -3.807118     -8.238885      1.547049
  H      -2.334265     -3.774205     -0.153000
  H      -4.382604     -3.172985      0.006103
  H      -1.402945     -5.701169      1.074803
  H      -2.642486     -6.301108     -0.047898
  C      -1.893996     -2.673836      2.201726
  C      -0.647331     -2.764947      1.535335
  C       0.403598     -1.918120      1.847835
  C       0.250848     -0.948601      2.850283
  C      -0.965960     -0.815281      3.496044
  C      -2.071681     -1.641764      3.188880
  C      -3.344581     -1.486248      3.855514
  O      -4.180940     -2.479856      3.949313
  C      -3.820277     -0.262432      4.475677
  F      -5.022184     -0.473213      5.092710
  S      -3.213707      1.262436      4.483824
  C      -7.140122     -5.625017      3.118749
  C      -7.849361     -6.665318      3.765417
  C      -9.162028     -6.507778      4.190546
  C      -9.839206     -5.300515      3.989025
  C      -9.185461     -4.267948      3.335778
  C      -7.855120     -4.397676      2.885383
  C      -7.187225     -3.281017      2.249291
  O      -5.923916     -3.182200      2.224535
  C      -7.889314     -2.167194      1.570422
  F      -9.156493     -2.491481      1.187262
  S      -7.271273     -0.707306      1.221500
  C      -2.673152     -4.201059      5.590401
  C      -1.354258     -3.973470      6.049654
  C      -1.092768     -3.173138      7.152775
  C      -2.144714     -2.561583      7.844506
  C      -3.450310     -2.811681      7.453363
  C      -3.755380     -3.657467      6.365467
  C      -5.130016     -3.979215      6.030607
  O      -5.469807     -4.413137      4.861069
  C      -6.221503     -3.961397      6.998883
  F      -7.426859     -4.099013      6.367718
  S      -6.205093     -3.937803      8.638949
  H      -0.493353     -3.539984      0.785922
  H       1.356668     -2.030435      1.328333
  H       1.086502     -0.306544      3.130345
  H      -1.085961     -0.063500      4.272012
  H      -7.344370     -7.603714      3.985414
  H      -9.655060     -7.333682      4.706795
  H     -10.858085     -5.163448      4.350621
  H      -9.702741     -3.321582      3.193993
  H      -0.511061     -4.363017      5.483252
  H      -0.057778     -2.989919      7.446154
  H      -1.944110     -1.885006      8.675423
  H      -4.271884     -2.335327      7.981943
  N      -4.380773     -4.162954      0.299788
  N      -4.973621     -4.811207     -0.726833
  H      -4.665864     -5.795266     -0.720816
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.315200067287
  N      -2.924967     -3.530957      1.889452
  C      -2.929590     -4.265910      0.640199
  C      -2.479872     -5.696373      0.850809
  N      -3.240782     -6.238436      2.007068
  C      -4.258522     -7.236219      1.616485
  C      -5.394116     -7.184774      2.604843
  N      -5.831481     -5.798668      2.722072
  Mo     -4.386235     -4.281119      3.091622
  N      -2.897163     -4.860978      4.386692
  C      -1.784537     -5.660541      3.879378
  C      -2.358809     -6.785666      3.054272
  H      -1.204437     -6.095957      4.706227
  H      -1.092434     -5.040703      3.281531
  H      -2.966579     -7.424712      3.708825
  H      -1.564937     -7.406579      2.604625
  H      -6.214537     -7.814053      2.226542
  H      -5.090076     -7.606424      3.583471
  H      -4.650823     -6.974622      0.628786
  H      -3.808074     -8.241786      1.557118
  H      -2.327177     -3.781269     -0.154867
  H      -4.413167     -3.168272      0.028172
  H      -1.403995     -5.704807      1.065802
  H      -2.648674     -6.307985     -0.047561
  C      -1.893979     -2.676650      2.197920
  C      -0.649188     -2.764899      1.526028
  C       0.403362     -1.922287      1.840003
  C       0.255584     -0.956197      2.847698
  C      -0.958890     -0.821843      3.495356
  C      -2.067887     -1.645217      3.187511
  C      -3.338460     -1.486347      3.854708
  O      -4.180406     -2.473089      3.946551
  C      -3.807978     -0.259333      4.479752
  F      -5.007757     -0.467171      5.098585
  S      -3.195702      1.261790      4.488342
  C      -7.143609     -5.625381      3.114871
  C      -7.853607     -6.668773      3.760214
  C      -9.165478     -6.514172      4.183200
  C      -9.847234     -5.307555      3.981225
  C      -9.195591     -4.272602      3.333525
  C      -7.861901     -4.396511      2.885807
  C      -7.195547     -3.278494      2.259965
  O      -5.929574     -3.180778      2.234694
  C      -7.896815     -2.159434      1.592347
  F      -9.161343     -2.480820      1.196049
  S      -7.279150     -0.692851      1.266160
  C      -2.672582     -4.195444      5.589008
  C      -1.354772     -3.961610      6.045433
  C      -1.095177     -3.163474      7.151566
  C      -2.149024     -2.561018      7.846617
  C      -3.454338     -2.817094      7.455614
  C      -3.756255     -3.659731      6.365356
  C      -5.132879     -3.980698      6.027201
  O      -5.468210     -4.416247      4.857563
  C      -6.228212     -3.956820      6.989723
  F      -7.432214     -4.081529      6.353157
  S      -6.219024     -3.941664      8.630352
  H      -0.497320     -3.536960      0.773279
  H       1.355057     -2.034304      1.317944
  H       1.093920     -0.318088      3.128636
  H      -1.075172     -0.073428      4.275028
  H      -7.347240     -7.606126      3.981073
  H      -9.656817     -7.341165      4.699420
  H     -10.867001     -5.174656      4.341805
  H      -9.714163     -3.326660      3.194270
  H      -0.510540     -4.346018      5.476978
  H      -0.060738     -2.977101      7.444815
  H      -1.951473     -1.887086      8.680385
  H      -4.277747     -2.348278      7.988049
  N      -4.367522     -4.164147      0.293562
  N      -4.951340     -4.824144     -0.729198
  H      -4.617898     -5.799502     -0.719278
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.318016057441
  N      -2.924732     -3.536048      1.887729
  C      -2.931070     -4.269935      0.633799
  C      -2.481290     -5.700631      0.850388
  N      -3.239158     -6.239793      2.010756
  C      -4.258118     -7.238381      1.625813
  C      -5.394906     -7.182306      2.612447
  N      -5.839248     -5.797299      2.717746
  Mo     -4.382926     -4.281289      3.092197
  N      -2.893516     -4.855750      4.383810
  C      -1.779278     -5.652579      3.877741
  C      -2.353001     -6.781843      3.056985
  H      -1.195998     -6.083655      4.704688
  H      -1.089560     -5.033506      3.276229
  H      -2.957867     -7.420740      3.714477
  H      -1.558344     -7.402210      2.607944
  H      -6.211877     -7.817993      2.237527
  H      -5.090508     -7.595388      3.594579
  H      -4.650634     -6.981264      0.636877
  H      -3.808835     -8.244712      1.571333
  H      -2.321875     -3.788591     -0.157861
  H      -4.451699     -3.171488      0.049251
  H      -1.404575     -5.708203      1.060128
  H      -2.652645     -6.317546     -0.043833
  C      -1.895052     -2.678756      2.192253
  C      -0.652495     -2.763639      1.514464
  C       0.402111     -1.925094      1.829323
  C       0.259879     -0.963344      2.842734
  C      -0.952138     -0.829039      3.493285
  C      -2.064419     -1.649051      3.184859
  C      -3.332478     -1.487387      3.854322
  O      -4.180573     -2.467036      3.944080
  C      -3.795062     -0.257566      4.484931
  F      -4.991893     -0.463014      5.107680
  S      -3.177807      1.260404      4.491980
  C      -7.148625     -5.625041      3.109774
  C      -7.861075     -6.671528      3.751855
  C      -9.172817     -6.519587      4.170823
  C      -9.857273     -5.312832      3.968484
  C      -9.205388     -4.275367      3.328554
  C      -7.868083     -4.393966      2.885137
  C      -7.201173     -3.273847      2.271178
  O      -5.932247     -3.179832      2.246701
  C      -7.897357     -2.146664      1.617304
  F      -9.162394     -2.457990      1.212289
  S      -7.276311     -0.674669      1.315587
  C      -2.671047     -4.188099      5.587496
  C      -1.354661     -3.945303      6.040382
  C      -1.098275     -3.149064      7.149531
  C      -2.154964     -2.558241      7.848816
  C      -3.459583     -2.822686      7.458556
  C      -3.756871     -3.662284      6.365585
  C      -5.134233     -3.986300      6.024353
  O      -5.464549     -4.422640      4.853925
  C      -6.232660     -3.962043      6.982197
  F      -7.434949     -4.077647      6.340951
  S      -6.229013     -3.957370      8.623021
  H      -0.502936     -3.532281      0.757850
  H       1.351976     -2.036233      1.303774
  H       1.100908     -0.329115      3.124265
  H      -1.064537     -0.084650      4.277264
  H      -7.354278     -7.608327      3.973574
  H      -9.664216     -7.347650      4.685325
  H     -10.878441     -5.183587      4.326385
  H      -9.723814     -3.328954      3.192132
  H      -0.509014     -4.322783      5.469288
  H      -0.064652     -2.957238      7.442026
  H      -1.961496     -1.887051      8.685734
  H      -4.285357     -2.363430      7.995634
  N      -4.360991     -4.170489      0.286348
  N      -4.934814     -4.841864     -0.731512
  H      -4.574014     -5.807086     -0.720817
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.320581653938
  N      -2.925627     -3.541284      1.884448
  C      -2.932380     -4.273738      0.627798
  C      -2.483167     -5.704871      0.852312
  N      -3.237389     -6.240738      2.016979
  C      -4.257450     -7.240358      1.637742
  C      -5.395490     -7.179351      2.622214
  N      -5.847292     -5.795660      2.713629
  Mo     -4.379267     -4.282864      3.093634
  N      -2.888282     -4.850377      4.382475
  C      -1.772565     -5.644527      3.877755
  C      -2.346570     -6.778086      3.061890
  H      -1.186134     -6.070943      4.704961
  H      -1.085027     -5.027124      3.271918
  H      -2.948341     -7.416589      3.722657
  H      -1.551808     -7.398098      2.612549
  H      -6.208317     -7.822408      2.250749
  H      -5.091472     -7.582465      3.608584
  H      -4.649715     -6.988372      0.647281
  H      -3.809475     -8.247563      1.588929
  H      -2.319604     -3.794782     -0.161834
  H      -4.497016     -3.181440      0.071468
  H      -1.405690     -5.710676      1.057664
  H      -2.655596     -6.328747     -0.036972
  C      -1.897803     -2.679244      2.184349
  C      -0.658086     -2.759865      1.500064
  C       0.398824     -1.924790      1.815189
  C       0.262561     -0.968681      2.835046
  C      -0.946855     -0.836111      3.489915
  C      -2.062064     -1.652706      3.180977
  C      -3.327277     -1.489296      3.854900
  O      -4.181515     -2.462371      3.942495
  C      -3.782352     -0.257787      4.492001
  F      -4.974923     -0.461821      5.121892
  S      -3.160933      1.257866      4.496720
  C      -7.154857     -5.624036      3.104136
  C      -7.870828     -6.673032      3.741502
  C      -9.183295     -6.523063      4.155198
  C      -9.868238     -5.315440      3.952709
  C      -9.213805     -4.275563      3.321614
  C      -7.873238     -4.390348      2.883448
  C      -7.203089     -3.267662      2.281655
  O      -5.931466     -3.180137      2.259682
  C      -7.889496     -2.130142      1.641267
  F      -9.154273     -2.428044      1.223383
  S      -7.258289     -0.657523      1.356901
  C      -2.668494     -4.180171      5.586650
  C      -1.353659     -3.926412      6.035628
  C      -1.101559     -3.131860      7.147612
  C      -2.161829     -2.554427      7.851830
  C      -3.465345     -2.829031      7.463059
  C      -3.757064     -3.665858      6.367081
  C      -5.133533     -3.996308      6.022965
  O      -5.458683     -4.432361      4.850879
  C      -6.234336     -3.977000      6.977468
  F      -7.435041     -4.085857      6.332510
  S      -6.234154     -3.983437      8.618162
  H      -0.510983     -3.524457      0.738877
  H       1.346320     -2.034081      1.284975
  H       1.106077     -0.337983      3.116997
  H      -1.055236     -0.096660      4.279056
  H      -7.364441     -7.609817      3.963964
  H      -9.676415     -7.352019      4.666642
  H     -10.891097     -5.188767      4.306737
  H      -9.730650     -3.327913      3.188246
  H      -0.506365     -4.295403      5.461283
  H      -0.068972     -2.932557      7.438747
  H      -1.973064     -1.885823      8.691895
  H      -4.293745     -2.380588      8.005250
  N      -4.360889     -4.181135      0.279329
  N      -4.925576     -4.861735     -0.732850
  H      -4.537110     -5.815890     -0.726430
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.322908138019
  N      -2.927150     -3.546425      1.879370
  C      -2.933210     -4.278377      0.622507
  C      -2.485063     -5.709835      0.856976
  N      -3.235296     -6.241482      2.026092
  C      -4.256135     -7.242787      1.652380
  C      -5.395596     -7.176564      2.634346
  N      -5.854372     -5.794265      2.709899
  Mo     -4.374937     -4.285755      3.095916
  N      -2.881322     -4.844802      4.383213
  C      -1.764460     -5.636838      3.879687
  C      -2.339559     -6.774683      3.069455
  H      -1.174847     -6.058379      4.707225
  H      -1.079150     -5.021805      3.268788
  H      -2.938309     -7.412280      3.733846
  H      -1.545493     -7.394734      2.618992
  H      -6.203879     -7.827573      2.266520
  H      -5.092811     -7.568595      3.625587
  H      -4.647730     -6.996538      0.660128
  H      -3.809070     -8.250688      1.609817
  H      -2.320031     -3.801191     -0.166891
  H      -4.545026     -3.198428      0.095983
  H      -1.406920     -5.712873      1.059002
  H      -2.657128     -6.341939     -0.026697
  C      -1.901857     -2.678183      2.173879
  C      -0.665525     -2.753678      1.482674
  C       0.393608     -1.921194      1.797501
  C       0.263438     -0.971840      2.824339
  C      -0.943216     -0.842648      3.484822
  C      -2.060836     -1.655988      3.175487
  C      -3.322757     -1.491999      3.855924
  O      -4.182570     -2.459503      3.941299
  C      -3.770299     -0.260286      4.500234
  F      -4.958045     -0.463784      5.138893
  S      -3.147246      1.254554      4.500843
  C      -7.161347     -5.622322      3.097733
  C      -7.882607     -6.672160      3.729387
  C      -9.197287     -6.522381      4.134770
  C      -9.880435     -5.313538      3.929582
  C      -9.220307     -4.272231      3.307725
  C      -7.876313     -4.385943      2.878793
  C      -7.200420     -3.261437      2.288887
  O      -5.926686     -3.182334      2.271570
  C      -7.875675     -2.112779      1.661747
  F      -9.147678     -2.391165      1.250463
  S      -7.237205     -0.637920      1.400317
  C      -2.664423     -4.171837      5.586827
  C      -1.351131     -3.905850      6.031825
  C      -1.104105     -3.112680      7.146223
  C      -2.168450     -2.549471      7.855600
  C      -3.470471     -2.835383      7.468978
  C      -3.756216     -3.670003      6.369993
  C      -5.130204     -4.009840      6.023290
  O      -5.450301     -4.444761      4.848877
  C      -6.232775     -4.000446      6.975608
  F      -7.431857     -4.108305      6.327856
  S      -6.234137     -4.020767      8.615923
  H      -0.520808     -3.513676      0.716407
  H       1.338246     -2.027669      1.261614
  H       1.109034     -0.344080      3.106594
  H      -1.047458     -0.108852      4.279739
  H      -7.378123     -7.609438      3.953957
  H      -9.694507     -7.351467      4.642025
  H     -10.905878     -5.187777      4.276492
  H      -9.734257     -3.322836      3.174424
  H      -0.502140     -4.265391      5.453800
  H      -0.072793     -2.904335      7.435606
  H      -1.984646     -1.883016      8.698491
  H      -4.301559     -2.398176      8.016258
  N      -4.364127     -4.196589      0.273441
  N      -4.922079     -4.883716     -0.732514
  H      -4.506887     -5.826451     -0.735909
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.324973401595
  N      -2.930991     -3.549605      1.873574
  C      -2.936208     -4.281938      0.618111
  C      -2.488759     -5.713580      0.863112
  N      -3.234910     -6.240670      2.036641
  C      -4.256291     -7.244244      1.667733
  C      -5.397277     -7.173031      2.647209
  N      -5.861819     -5.792049      2.706206
  Mo     -4.371735     -4.289002      3.099564
  N      -2.873727     -4.839372      4.385342
  C      -1.756294     -5.629517      3.881639
  C      -2.333677     -6.771098      3.077494
  H      -1.162938     -6.046518      4.708916
  H      -1.073876     -5.016757      3.265047
  H      -2.929320     -7.407625      3.745690
  H      -1.541295     -7.391355      2.624469
  H      -6.201147     -7.831845      2.283194
  H      -5.096190     -7.553800      3.643418
  H      -4.647261     -7.003427      0.673890
  H      -3.809317     -8.252400      1.630877
  H      -2.325496     -3.805787     -0.172822
  H      -4.594979     -3.219225      0.125263
  H      -1.410033     -5.712987      1.062627
  H      -2.659403     -6.354043     -0.014932
  C      -1.908672     -2.674612      2.162470
  C      -0.676348     -2.743572      1.463536
  C       0.384774     -1.913012      1.777985
  C       0.260978     -0.972019      2.812955
  C      -0.942478     -0.848152      3.480577
  C      -2.062051     -1.658444      3.170784
  C      -3.319935     -1.495476      3.859748
  O      -4.184523     -2.458582      3.942193
  C      -3.759777     -0.265448      4.512969
  F      -4.940750     -0.470080      5.163909
  S      -3.136098      1.249316      4.511095
  C      -7.168665     -5.618922      3.091754
  C      -7.894067     -6.668849      3.718610
  C      -9.210635     -6.518551      4.117608
  C      -9.890848     -5.308117      3.911607
  C      -9.225573     -4.265486      3.297134
  C      -7.879674     -4.379717      2.873643
  C      -7.195754     -3.254267      2.293120
  O      -5.920244     -3.185528      2.282351
  C      -7.854917     -2.094532      1.672577
  F      -9.120745     -2.360582      1.233322
  S      -7.191766     -0.631612      1.402150
  C      -2.659206     -4.164382      5.587862
  C      -1.347346     -3.885503      6.028727
  C      -1.105694     -3.094381      7.145795
  C      -2.174252     -2.546677      7.861235
  C      -3.474510     -2.844499      7.477352
  C      -3.754340     -3.676362      6.374746
  C      -5.124808     -4.027660      6.026362
  O      -5.440920     -4.459865      4.849149
  C      -6.227735     -4.032312      6.978336
  F      -7.426459     -4.138396      6.329850
  S      -6.227498     -4.064017      8.618190
  H      -0.534105     -3.497842      0.691100
  H       1.325968     -2.015336      1.235210
  H       1.108251     -0.346674      3.095614
  H      -1.042220     -0.121063      4.282207
  H      -7.391460     -7.606762      3.944818
  H      -9.711528     -7.347590      4.621358
  H     -10.917933     -5.181987      4.253664
  H      -9.736527     -3.314528      3.166276
  H      -0.496877     -4.234411      5.446106
  H      -0.075856     -2.875974      7.433163
  H      -1.995298     -1.882731      8.707202
  H      -4.308273     -2.419388      8.030219
  N      -4.370885     -4.213755      0.270177
  N      -4.925424     -4.904504     -0.729624
  H      -4.485171     -5.835693     -0.749020
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.326859764540
  N      -2.934466     -3.552887      1.866643
  C      -2.938675     -4.288278      0.614312
  C      -2.490767     -5.718984      0.871466
  N      -3.233730     -6.240058      2.049398
  C      -4.255083     -7.246688      1.685002
  C      -5.398033     -7.170246      2.661684
  N      -5.867071     -5.790475      2.702832
  Mo     -4.367875     -4.292930      3.103404
  N      -2.864680     -4.833472      4.388779
  C      -1.746951     -5.622356      3.884762
  C      -2.327117     -6.767844      3.087893
  H      -1.149644     -6.034330      4.711823
  H      -1.067969     -5.012049      3.261806
  H      -2.919905     -7.402483      3.760400
  H      -1.537044     -7.388902      2.632134
  H      -6.197585     -7.836743      2.301812
  H      -5.099103     -7.539314      3.663008
  H      -4.644905     -7.011357      0.689385
  H      -3.807285     -8.254612      1.654125
  H      -2.332265     -3.814042     -0.180293
  H      -4.641100     -3.246519      0.156650
  H      -1.411697     -5.713745      1.069722
  H      -2.658648     -6.368260     -0.000691
  C      -1.915591     -2.671026      2.149424
  C      -0.687511     -2.732917      1.442539
  C       0.375087     -1.903538      1.756225
  C       0.257587     -0.971155      2.799329
  C      -0.942334     -0.853385      3.474672
  C      -2.063547     -1.661090      3.164786
  C      -3.316913     -1.499961      3.863031
  O      -4.185420     -2.459510      3.942282
  C      -3.749447     -0.272754      4.525740
  F      -4.923297     -0.479374      5.189166
  S      -3.127665      1.243009      4.520429
  C      -7.174480     -5.614700      3.084553
  C      -7.906406     -6.662246      3.707202
  C      -9.226399     -6.508997      4.094709
  C      -9.902666     -5.297633      3.881147
  C      -9.229515     -4.255800      3.273276
  C      -7.880319     -4.373149      2.862753
  C      -7.187565     -3.249397      2.290437
  O      -5.910828     -3.190291      2.288491
  C      -7.834575     -2.080635      1.676040
  F      -9.115844     -2.322371      1.266975
  S      -7.165727     -0.615996      1.428018
  C      -2.652457     -4.156304      5.589455
  C      -1.342144     -3.864440      6.026592
  C      -1.106184     -3.074995      7.145899
  C      -2.178990     -2.542419      7.866827
  C      -3.477166     -2.852274      7.485631
  C      -3.751072     -3.682054      6.379854
  C      -5.117462     -4.046275      6.030404
  O      -5.430113     -4.475494      4.850558
  C      -6.219959     -4.067566      6.982758
  F      -7.418203     -4.179125      6.334467
  S      -6.216636     -4.114037      8.622022
  H      -0.547702     -3.481149      0.663802
  H       1.312517     -2.001128      1.206099
  H       1.106109     -0.347588      3.082163
  H      -1.037408     -0.133000      4.282864
  H      -7.407579     -7.600808      3.938817
  H      -9.733297     -7.336542      4.594881
  H     -10.932964     -5.169663      4.212788
  H      -9.737337     -3.303639      3.137568
  H      -0.490360     -4.202727      5.439405
  H      -0.078115     -2.846020      7.431440
  H      -2.004809     -1.880501      8.715397
  H      -4.313620     -2.438792      8.043319
  N      -4.375972     -4.235138      0.268431
  N      -4.929414     -4.928988     -0.724975
  H      -4.465505     -5.848255     -0.763316
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.328596602949
  N      -2.940430     -3.553348      1.860606
  C      -2.944498     -4.293414      0.611479
  C      -2.493719     -5.722189      0.880435
  N      -3.234520     -6.237418      2.062360
  C      -4.255548     -7.247369      1.701849
  C      -5.400549     -7.166036      2.675999
  N      -5.872992     -5.787308      2.699768
  Mo     -4.365941     -4.295887      3.108541
  N      -2.855464     -4.827285      4.391980
  C      -1.737887     -5.614656      3.886281
  C      -2.322017     -6.763717      3.097502
  H      -1.135719     -6.021668      4.712360
  H      -1.063461     -5.006318      3.256356
  H      -2.911764     -7.396119      3.774782
  H      -1.535141     -7.385930      2.638028
  H      -6.196366     -7.839514      2.320626
  H      -5.103365     -7.523791      3.681974
  H      -4.644389     -7.016516      0.704844
  H      -3.806130     -8.254586      1.676064
  H      -2.343467     -3.822029     -0.188477
  H      -4.686424     -3.274824      0.192876
  H      -1.414604     -5.711206      1.078523
  H      -2.657557     -6.379717      0.013663
  C      -1.924808     -2.665767      2.137452
  C      -0.701626     -2.719582      1.421341
  C       0.362368     -1.891555      1.734165
  C       0.252172     -0.968988      2.786570
  C      -0.943301     -0.858229      3.470955
  C      -2.066526     -1.663213      3.161307
  C      -3.314652     -1.505166      3.869858
  O      -4.186660     -2.461574      3.944879
  C      -3.739887     -0.282125      4.544367
  F      -4.906202     -0.492425      5.219950
  S      -3.121860      1.235216      4.536590
  C      -7.180353     -5.608039      3.078487
  C      -7.917549     -6.652630      3.699572
  C      -9.239838     -6.495976      4.077851
  C      -9.912417     -5.283767      3.857414
  C      -9.233398     -4.243420      3.253150
  C      -7.881896     -4.364319      2.851508
  C      -7.180225     -3.243897      2.284491
  O      -5.902173     -3.193768      2.292446
  C      -7.813700     -2.069308      1.668421
  F      -9.095238     -2.299370      1.252451
  S      -7.123786     -0.616989      1.404687
  C      -2.644849     -4.149171      5.591265
  C      -1.336105     -3.844832      6.024632
  C      -1.105348     -3.058397      7.147007
  C      -2.181885     -2.541750      7.874304
  C      -3.477974     -2.863235      7.495801
  C      -3.746480     -3.689811      6.386279
  C      -5.109202     -4.067528      6.037214
  O      -5.420135     -4.491949      4.854856
  C      -6.209420     -4.107815      6.991652
  F      -7.408214     -4.225178      6.345611
  S      -6.200305     -4.168683      8.630283
  H      -0.565242     -3.460597      0.635139
  H       1.295374     -1.983503      1.175583
  H       1.102054     -0.347266      3.069377
  H      -1.032753     -0.145290      4.286297
  H      -7.422176     -7.591534      3.936947
  H      -9.751432     -7.321619      4.576404
  H     -10.944891     -5.153259      4.181289
  H      -9.738917     -3.290648      3.113842
  H      -0.483507     -4.171611      5.431898
  H      -0.079139     -2.818972      7.430711
  H      -2.011961     -1.882794      8.726063
  H      -4.316912     -2.461900      8.058680
  N      -4.382330     -4.255307      0.269477
  N      -4.936276     -4.951886     -0.718082
  H      -4.449283     -5.858136     -0.778425
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.330207248193
  N      -2.947525     -3.552421      1.854524
  C      -2.952234     -4.298824      0.609284
  C      -2.495720     -5.724307      0.890058
  N      -3.236061     -6.233815      2.075196
  C      -4.256109     -7.247430      1.717615
  C      -5.403503     -7.161367      2.688955
  N      -5.878156     -5.783438      2.696113
  Mo     -4.365321     -4.298373      3.113167
  N      -2.846557     -4.820795      4.394824
  C      -1.729217     -5.606839      3.887243
  C      -2.317815     -6.759354      3.107031
  H      -1.121961     -6.008642      4.712178
  H      -1.059886     -5.000346      3.250091
  H      -2.904748     -7.388879      3.789410
  H      -1.534771     -7.383343      2.643689
  H      -6.196258     -7.840917      2.338187
  H      -5.107932     -7.508181      3.699196
  H      -4.643530     -7.020284      0.719245
  H      -3.804481     -8.253579      1.696667
  H      -2.357253     -3.831791     -0.197657
  H      -4.727923     -3.305458      0.231194
  H      -1.417019     -5.706158      1.089647
  H      -2.653831     -6.389840      0.028307
  C      -1.934759     -2.660578      2.125818
  C      -0.716900     -2.705371      1.399631
  C       0.348222     -1.878572      1.711531
  C       0.245723     -0.966285      2.773660
  C      -0.944732     -0.863231      3.467716
  C      -2.069837     -1.665998      3.158794
  C      -3.312228     -1.512003      3.877852
  O      -4.187474     -2.465521      3.947603
  C      -3.729195     -0.294241      4.566711
  F      -4.884484     -0.510368      5.259293
  S      -3.111304      1.223032      4.562563
  C      -7.185007     -5.599845      3.072219
  C      -7.926577     -6.640597      3.694670
  C      -9.250421     -6.480129      4.064866
  C      -9.919960     -5.267731      3.835845
  C      -9.236624     -4.230085      3.231801
  C      -7.883008     -4.354630      2.837515
  C      -7.172940     -3.239390      2.271966
  O      -5.893694     -3.196320      2.291181
  C      -7.793405     -2.063274      1.646453
  F      -9.078295     -2.280902      1.233911
  S      -7.084765     -0.622784      1.366335
  C      -2.637721     -4.142329      5.592942
  C      -1.330846     -3.825870      6.023235
  C      -1.105475     -3.042796      7.148911
  C      -2.185617     -2.542073      7.882322
  C      -3.479399     -2.875013      7.505955
  C      -3.742192     -3.698030      6.392527
  C      -5.101257     -4.089997      6.044717
  O      -5.411561     -4.508667      4.860148
  C      -6.197447     -4.150247      7.002821
  F      -7.398260     -4.270153      6.361283
  S      -6.180215     -4.219720      8.640981
  H      -0.584785     -3.438381      0.605273
  H       1.276410     -1.964064      1.143942
  H       1.096851     -0.346120      3.056091
  H      -1.028368     -0.157894      4.290287
  H      -7.434212     -7.579237      3.939193
  H      -9.765692     -7.303050      4.564166
  H     -10.954145     -5.134197      4.153028
  H      -9.740824     -3.277623      3.087529
  H      -0.477562     -4.140755      5.424867
  H      -0.081365     -2.792981      7.431249
  H      -2.019871     -1.886316      8.737347
  H      -4.321006     -2.485942      8.073568
  N      -4.388934     -4.275838      0.271407
  N      -4.943837     -4.975034     -0.710477
  H      -4.434013     -5.866875     -0.794975
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.331689158083
  N      -2.955195     -3.549596      1.849250
  C      -2.961572     -4.303131      0.608436
  C      -2.496903     -5.724227      0.900578
  N      -3.238164     -6.228752      2.088000
  C      -4.256945     -7.245819      1.732355
  C      -5.406683     -7.155160      2.700989
  N      -5.882505     -5.777692      2.693552
  Mo     -4.365594     -4.299165      3.117818
  N      -2.838097     -4.813533      4.397904
  C      -1.721201     -5.598683      3.888525
  C      -2.314643     -6.754286      3.116717
  H      -1.109008     -5.995376      4.712269
  H      -1.056906     -4.994103      3.244310
  H      -2.899195     -7.380409      3.804245
  H      -1.535956     -7.380701      2.649586
  H      -6.197348     -7.839482      2.354805
  H      -5.112252     -7.491945      3.714893
  H      -4.642652     -7.021560      0.732627
  H      -3.803233     -8.250883      1.715891
  H      -2.372626     -3.841694     -0.206355
  H      -4.765032     -3.335746      0.271118
  H      -1.419058     -5.697639      1.103074
  H      -2.648026     -6.397459      0.043501
  C      -1.944373     -2.655279      2.115264
  C      -0.732337     -2.691606      1.378292
  C       0.334541     -1.866985      1.688972
  C       0.241018     -0.965361      2.761144
  C      -0.943860     -0.869258      3.465343
  C      -2.071905     -1.668669      3.157486
  C      -3.308639     -1.519021      3.886943
  O      -4.187208     -2.469741      3.950626
  C      -3.718754     -0.307393      4.591034
  F      -4.870398     -0.528827      5.288011
  S      -3.109172      1.212917      4.583713
  C      -7.188451     -5.589011      3.067832
  C      -7.934036     -6.625074      3.694038
  C      -9.258993     -6.460468      4.056756
  C      -9.926054     -5.248545      3.816660
  C      -9.239197     -4.214989      3.210083
  C      -7.883371     -4.343100      2.823423
  C      -7.166417     -3.234293      2.256117
  O      -5.886049     -3.195619      2.286667
  C      -7.776665     -2.061197      1.616367
  F      -9.065196     -2.270079      1.211457
  S      -7.050308     -0.634960      1.307231
  C      -2.631002     -4.135637      5.595307
  C      -1.325875     -3.808520      6.022881
  C      -1.105077     -3.029340      7.151964
  C      -2.188131     -2.543336      7.891259
  C      -3.479816     -2.886542      7.516876
  C      -3.737693     -3.706086      6.399836
  C      -5.093510     -4.112139      6.053717
  O      -5.404229     -4.524092      4.867120
  C      -6.184768     -4.194545      7.016028
  F      -7.385524     -4.332521      6.378480
  S      -6.158303     -4.287379      8.652830
  H      -0.606130     -3.416457      0.575563
  H       1.257579     -1.946332      1.112131
  H       1.094141     -0.347689      3.042961
  H      -1.020586     -0.171970      4.295337
  H      -7.444260     -7.562831      3.946939
  H      -9.777443     -7.279741      4.558784
  H     -10.961829     -5.111681      4.127233
  H      -9.742647     -3.263352      3.058159
  H      -0.472335     -4.111932      5.418770
  H      -0.082944     -2.770165      7.433045
  H      -2.025796     -1.890820      8.749378
  H      -4.323550     -2.508504      8.088693
  N      -4.396025     -4.294728      0.274113
  N      -4.951537     -4.996341     -0.702339
  H      -4.418908     -5.872128     -0.812182
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.333022351492
  N      -2.963540     -3.546667      1.843548
  C      -2.971491     -4.307236      0.607310
  C      -2.496900     -5.723236      0.910035
  N      -3.240160     -6.224174      2.098694
  C      -4.257315     -7.244481      1.743917
  C      -5.409313     -7.149761      2.709961
  N      -5.885871     -5.772566      2.690081
  Mo     -4.366899     -4.300164      3.120549
  N      -2.830959     -4.806874      4.399354
  C      -1.714277     -5.591170      3.888812
  C      -2.312120     -6.749788      3.124850
  H      -1.097574     -5.982812      4.711539
  H      -1.054627     -4.988461      3.238089
  H      -2.894687     -7.372318      3.817300
  H      -1.537713     -7.378872      2.654470
  H      -6.198639     -7.837792      2.368133
  H      -5.115568     -7.477479      3.726961
  H      -4.640990     -7.022746      0.742745
  H      -3.801846     -8.248585      1.731790
  H      -2.387841     -3.851824     -0.215036
  H      -4.797719     -3.366160      0.309822
  H      -1.420359     -5.686961      1.116832
  H      -2.639642     -6.403875      0.057292
  C      -1.954153     -2.650660      2.105075
  C      -0.747797     -2.677896      1.357755
  C       0.320241     -1.854765      1.667451
  C       0.234733     -0.963218      2.748987
  C      -0.944688     -0.874725      3.462868
  C      -2.074536     -1.672319      3.156405
  C      -3.305599     -1.527640      3.895319
  O      -4.187473     -2.475669      3.952324
  C      -3.706471     -0.322680      4.616758
  F      -4.841826     -0.553579      5.337159
  S      -3.088012      1.193662      4.626002
  C      -7.190639     -5.579027      3.063419
  C      -7.938863     -6.610285      3.695338
  C      -9.264239     -6.442100      4.052733
  C      -9.929751     -5.231143      3.801391
  C      -9.240883     -4.202271      3.189947
  C      -7.883306     -4.333275      2.808817
  C      -7.161577     -3.230846      2.236977
  O      -5.880149     -3.193457      2.278312
  C      -7.764289     -2.064987      1.579031
  F      -9.057851     -2.266421      1.187924
  S      -7.024003     -0.652668      1.236524
  C      -2.626228     -4.129863      5.596458
  C      -1.323188     -3.792324      6.022375
  C      -1.107552     -3.017153      7.155065
  C      -2.193689     -2.546039      7.899828
  C      -3.482971     -2.899487      7.526574
  C      -3.735068     -3.714638      6.405231
  C      -5.087293     -4.134993      6.061254
  O      -5.399251     -4.540043      4.873060
  C      -6.171649     -4.237663      7.029754
  F      -7.377668     -4.365277      6.400296
  S      -6.134538     -4.323951      8.666691
  H      -0.627485     -3.394486      0.546796
  H       1.238314     -1.927094      1.081822
  H       1.089317     -0.347101      3.029674
  H      -1.015853     -0.184885      4.299682
  H      -7.450381     -7.546442      3.956567
  H      -9.784700     -7.257252      4.559356
  H     -10.966556     -5.091247      4.107177
  H      -9.743927     -3.251757      3.030014
  H      -0.469039     -4.084092      5.413244
  H      -0.087604     -2.748875      7.435533
  H      -2.035152     -1.897056      8.761271
  H      -4.329217     -2.533242      8.102508
  N      -4.403086     -4.312897      0.274990
  N      -4.957559     -5.016439     -0.696408
  H      -4.401617     -5.874143     -0.831944
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.334242677025
  N      -2.971396     -3.542762      1.838750
  C      -2.980323     -4.310083      0.607180
  C      -2.496134     -5.720953      0.920579
  N      -3.242229     -6.219125      2.109327
  C      -4.258523     -7.241218      1.754456
  C      -5.412622     -7.142296      2.718054
  N      -5.889212     -5.765058      2.688165
  Mo     -4.368413     -4.298995      3.123291
  N      -2.824825     -4.799216      4.400724
  C      -1.708674     -5.583447      3.890080
  C      -2.311050     -6.744972      3.133673
  H      -1.088281     -5.970375      4.712196
  H      -1.052520     -4.983285      3.233433
  H      -2.892557     -7.363259      3.830802
  H      -1.540913     -7.377511      2.661114
  H      -6.201559     -7.832628      2.379980
  H      -5.119510     -7.462425      3.737594
  H      -4.639643     -7.021517      0.751700
  H      -3.802735     -8.245048      1.746540
  H      -2.400407     -3.861086     -0.221677
  H      -4.826450     -3.394412      0.347317
  H      -1.421289     -5.674579      1.133106
  H      -2.629560     -6.408972      0.072109
  C      -1.962263     -2.646199      2.096401
  C      -0.761484     -2.666446      1.339425
  C       0.308681     -1.845970      1.647959
  C       0.231742     -0.963915      2.738100
  C      -0.942506     -0.880924      3.460846
  C      -2.075316     -1.675060      3.155702
  C      -3.301676     -1.534097      3.902905
  O      -4.187537     -2.479154      3.953306
  C      -3.695519     -0.335347      4.639377
  F      -4.830923     -0.569884      5.358616
  S      -3.081659      1.182538      4.649302
  C      -7.192594     -5.566587      3.061290
  C      -7.942606     -6.592833      3.700086
  C      -9.267704     -6.421015      4.054632
  C      -9.931624     -5.210767      3.793159
  C      -9.241458     -4.187138      3.175213
  C      -7.882850     -4.321190      2.796729
  C      -7.157733     -3.224708      2.218047
  O      -5.875267     -3.186270      2.269282
  C      -7.754196     -2.069533      1.538244
  F      -9.052711     -2.264794      1.161669
  S      -7.001714     -0.672908      1.155488
  C      -2.622638     -4.123908      5.598192
  C      -1.321315     -3.777925      6.022893
  C      -1.109854     -3.006929      7.159020
  C      -2.198418     -2.548528      7.908511
  C      -3.485635     -2.910558      7.536286
  C      -3.733153     -3.722116      6.411360
  C      -5.082138     -4.155769      6.069140
  O      -5.395801     -4.553372      4.879319
  C      -6.159927     -4.281353      7.042878
  F      -7.364967     -4.434649      6.417669
  S      -6.111277     -4.396734      8.677523
  H      -0.647907     -3.375620      0.521035
  H       1.222094     -1.912681      1.054406
  H       1.088692     -0.350581      3.017634
  H      -1.007608     -0.198228      4.303958
  H      -7.454529     -7.527139      3.968795
  H      -9.789629     -7.231512      4.567162
  H     -10.968719     -5.067629      4.096520
  H      -9.743464     -3.237471      3.008206
  H      -0.466745     -4.059280      5.409297
  H      -0.091728     -2.731111      7.438856
  H      -2.043029     -1.902576      8.772794
  H      -4.333547     -2.553674      8.115546
  N      -4.409374     -4.328415      0.274642
  N      -4.961101     -5.033780     -0.692502
  H      -4.381356     -5.871451     -0.852975
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.335317131012
  N      -2.979444     -3.539176      1.834422
  C      -2.988181     -4.312020      0.606784
  C      -2.494944     -5.718083      0.929661
  N      -3.243192     -6.215104      2.118012
  C      -4.259250     -7.237524      1.761948
  C      -5.415115     -7.135710      2.723558
  N      -5.891734     -5.758313      2.687510
  Mo     -4.369648     -4.297974      3.126080
  N      -2.819091     -4.792272      4.400856
  C      -1.703491     -5.576639      3.890643
  C      -2.309755     -6.740988      3.140915
  H      -1.080012     -5.959414      4.712308
  H      -1.049933     -4.979020      3.229046
  H      -2.890540     -7.355203      3.842231
  H      -1.543276     -7.376894      2.667010
  H      -6.204088     -7.827142      2.387821
  H      -5.122485     -7.450890      3.744722
  H      -4.637504     -7.018901      0.757700
  H      -3.804196     -8.241625      1.757236
  H      -2.410938     -3.868396     -0.227017
  H      -4.853304     -3.421087      0.383616
  H      -1.421933     -5.661315      1.148142
  H      -2.618709     -6.412838      0.085036
  C      -1.970109     -2.642084      2.088916
  C      -0.774587     -2.656334      1.323326
  C       0.297816     -1.838541      1.630708
  C       0.228818     -0.965245      2.728459
  C      -0.940700     -0.886967      3.459228
  C      -2.076450     -1.677577      3.155403
  C      -3.298745     -1.539782      3.910192
  O      -4.188605     -2.482029      3.954400
  C      -3.686206     -0.347483      4.660865
  F      -4.819825     -0.586762      5.381480
  S      -3.072994      1.170510      4.678395
  C      -7.194022     -5.555821      3.060766
  C      -7.945719     -6.577398      3.705483
  C      -9.270620     -6.402150      4.057573
  C      -9.932831     -5.192436      3.786706
  C      -9.241159     -4.173931      3.162657
  C      -7.881687     -4.311030      2.787098
  C      -7.155026     -3.219709      2.200698
  O      -5.871681     -3.177164      2.261094
  C      -7.748554     -2.078270      1.498414
  F      -9.052946     -2.269628      1.140791
  S      -6.987313     -0.699372      1.067259
  C      -2.619555     -4.119247      5.599327
  C      -1.319880     -3.765786      6.023397
  C      -1.112387     -2.999243      7.163106
  C      -2.203153     -2.553039      7.917134
  C      -3.488298     -2.922755      7.545493
  C      -3.731458     -3.730030      6.416548
  C      -5.076993     -4.176332      6.076515
  O      -5.393178     -4.566612      4.885417
  C      -6.147379     -4.322705      7.056223
  F      -7.355674     -4.475990      6.437537
  S      -6.087872     -4.443424      8.689901
  H      -0.667301     -3.358709      0.498285
  H       1.207005     -1.900147      1.030153
  H       1.088196     -0.354748      3.006746
  H      -1.000233     -0.210819      4.307882
  H      -7.457675     -7.509856      3.980643
  H      -9.794309     -7.208036      4.575483
  H     -10.970188     -5.046443      4.087852
  H      -9.741599     -3.224715      2.988162
  H      -0.464666     -4.037339      5.406147
  H      -0.095936     -2.716902      7.442559
  H      -2.050898     -1.910530      8.784547
  H      -4.337678     -2.575192      8.128251
  N      -4.415158     -4.341664      0.272594
  N      -4.962500     -5.048576     -0.691350
  H      -4.358135     -5.863841     -0.876270
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.336251763869
  N      -2.987267     -3.536809      1.830293
  C      -2.994611     -4.314319      0.605961
  C      -2.494159     -5.716295      0.937790
  N      -3.243902     -6.212590      2.125621
  C      -4.260785     -7.233896      1.768320
  C      -5.418312     -7.129067      2.728081
  N      -5.894080     -5.751257      2.687671
  Mo     -4.370769     -4.296638      3.128898
  N      -2.815239     -4.785548      4.400670
  C      -1.700140     -5.570923      3.892108
  C      -2.309469     -6.737950      3.148031
  H      -1.074803     -5.950121      4.713961
  H      -1.047772     -4.976080      3.226816
  H      -2.890248     -7.348050      3.852941
  H      -1.545813     -7.377305      2.674193
  H      -6.207948     -7.820510      2.393813
  H      -5.126547     -7.440975      3.750450
  H      -4.635641     -7.016243      0.762435
  H      -3.807803     -8.238958      1.766767
  H      -2.418629     -3.875295     -0.231122
  H      -4.877868     -3.446842      0.417509
  H      -1.422985     -5.649679      1.162126
  H      -2.608489     -6.417233      0.096749
  C      -1.977488     -2.638840      2.082176
  C      -0.786352     -2.648083      1.309763
  C       0.287555     -1.831580      1.615537
  C       0.224296     -0.964288      2.718306
  C      -0.941326     -0.890216      3.455643
  C      -2.078426     -1.679702      3.154239
  C      -3.296755     -1.543910      3.915779
  O      -4.190816     -2.483233      3.954895
  C      -3.675072     -0.357551      4.679898
  F      -4.797581     -0.602326      5.416302
  S      -3.045446      1.153453      4.720751
  C      -7.195464     -5.545170      3.061101
  C      -7.948138     -6.562645      3.711014
  C      -9.272353     -6.383920      4.062739
  C      -9.932388     -5.173962      3.785623
  C      -9.239774     -4.160166      3.155361
  C      -7.880362     -4.300867      2.779631
  C      -7.153099     -3.214506      2.183821
  O      -5.869107     -3.165869      2.252950
  C      -7.744136     -2.089836      1.455540
  F      -9.054306     -2.277487      1.116534
  S      -6.975200     -0.731435      0.972506
  C      -2.618547     -4.114307      5.600236
  C      -1.320435     -3.754272      6.024080
  C      -1.116674     -2.990504      7.166193
  C      -2.209491     -2.553603      7.923068
  C      -3.492610     -2.930219      7.551886
  C      -3.731766     -3.735323      6.420437
  C      -5.073730     -4.193570      6.082699
  O      -5.392225     -4.577922      4.890745
  C      -6.137410     -4.359268      7.067432
  F      -7.344960     -4.531747      6.452608
  S      -6.066450     -4.501311      8.698574
  H      -0.683656     -3.345030      0.479622
  H       1.193216     -1.888558      1.009245
  H       1.085055     -0.354754      2.994446
  H      -0.997394     -0.217800      4.307564
  H      -7.459707     -7.493662      3.990550
  H      -9.797606     -7.185479      4.585667
  H     -10.969271     -5.025051      4.087007
  H      -9.738027     -3.210867      2.975811
  H      -0.464303     -4.018051      5.404633
  H      -0.101697     -2.702526      7.445255
  H      -2.060411     -1.912971      8.792459
  H      -4.343252     -2.589614      8.136862
  N      -4.420027     -4.353339      0.268513
  N      -4.961739     -5.061528     -0.693365
  H      -4.332684     -5.852417     -0.901983
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.337089955243
  N      -2.994831     -3.534275      1.827563
  C      -3.000228     -4.314454      0.605163
  C      -2.493790     -5.713224      0.943577
  N      -3.243486     -6.210371      2.130650
  C      -4.261944     -7.229367      1.771840
  C      -5.420478     -7.122687      2.730571
  N      -5.894929     -5.744312      2.688935
  Mo     -4.370841     -4.295264      3.133079
  N      -2.811276     -4.780268      4.399883
  C      -1.696695     -5.566459      3.892266
  C      -2.308327     -6.735421      3.152181
  H      -1.069922     -5.943255      4.714079
  H      -1.045034     -4.973472      3.224620
  H      -2.889008     -7.342470      3.859817
  H      -1.546696     -7.377341      2.678481
  H      -6.211136     -7.813172      2.396602
  H      -5.129406     -7.433877      3.753318
  H      -4.633677     -7.011637      0.764684
  H      -3.811701     -8.235747      1.772035
  H      -2.424970     -3.878305     -0.233744
  H      -4.901224     -3.469150      0.450631
  H      -1.424217     -5.637560      1.172761
  H      -2.599559     -6.418715      0.105027
  C      -1.984329     -2.635694      2.077980
  C      -0.796969     -2.641596      1.300010
  C       0.279336     -1.827830      1.604967
  C       0.222067     -0.967151      2.712941
  C      -0.940226     -0.895777      3.455836
  C      -2.080161     -1.681582      3.155424
  C      -3.295409     -1.546823      3.923206
  O      -4.193651     -2.483509      3.957167
  C      -3.668776     -0.366239      4.697517
  F      -4.804538     -0.607362      5.415051
  S      -3.045193      1.147671      4.739778
  C      -7.195683     -5.535730      3.062898
  C      -7.948765     -6.550258      3.716419
  C      -9.272171     -6.368510      4.068846
  C      -9.930046     -5.157874      3.788197
  C      -9.237055     -4.147804      3.152511
  C      -7.878123     -4.291907      2.775449
  C      -7.151379     -3.210122      2.169521
  O      -5.867044     -3.153151      2.246969
  C      -7.741597     -2.104758      1.413660
  F      -9.058007     -2.288984      1.095692
  S      -6.967015     -0.769249      0.876343
  C      -2.616636     -4.112304      5.601440
  C      -1.319687     -3.747706      6.025323
  C      -1.118536     -2.988429      7.170779
  C      -2.212656     -2.561092      7.931605
  C      -3.494095     -2.942878      7.560675
  C      -3.730382     -3.743125      6.425120
  C      -5.069148     -4.210568      6.089708
  O      -5.390965     -4.588665      4.897037
  C      -6.125663     -4.391934      7.080260
  F      -7.338431     -4.553600      6.472905
  S      -6.044529     -4.530075      8.710926
  H      -0.698486     -3.333533      0.465249
  H       1.182033     -1.881714      0.994005
  H       1.084989     -0.360296      2.988312
  H      -0.991972     -0.227763      4.311363
  H      -7.459743     -7.480291      3.998350
  H      -9.798802     -7.166611      4.595581
  H     -10.966170     -5.006536      4.091029
  H      -9.733240     -3.198220      2.969512
  H      -0.462895     -4.004042      5.403590
  H      -0.104632     -2.696414      7.449530
  H      -2.065973     -1.923987      8.803995
  H      -4.345603     -2.609763      8.148830
  N      -4.424558     -4.360656      0.263484
  N      -4.960126     -5.069298     -0.698032
  H      -4.306803     -5.833861     -0.930544
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.337823559821
  N      -3.002803     -3.532757      1.825621
  C      -3.006310     -4.315155      0.604748
  C      -2.494686     -5.711047      0.949346
  N      -3.243271     -6.208552      2.136180
  C      -4.263567     -7.225209      1.776398
  C      -5.423027     -7.116657      2.733938
  N      -5.895547     -5.737506      2.691820
  Mo     -4.370559     -4.294173      3.139124
  N      -2.808220     -4.775240      4.400626
  C      -1.694053     -5.562539      3.893854
  C      -2.307387     -6.733027      3.156979
  H      -1.066357     -5.937343      4.715821
  H      -1.042877     -4.970975      3.224507
  H      -2.887871     -7.337773      3.866782
  H      -1.547097     -7.376805      2.683608
  H      -6.214581     -7.805879      2.399503
  H      -5.133150     -7.428192      3.756885
  H      -4.632402     -7.007368      0.768091
  H      -3.815905     -8.232820      1.778081
  H      -2.431923     -3.881345     -0.235782
  H      -4.924899     -3.492518      0.483937
  H      -1.426306     -5.627392      1.181637
  H      -2.593417     -6.420469      0.113095
  C      -1.992455     -2.632494      2.073932
  C      -0.808979     -2.634743      1.290304
  C       0.268922     -1.822080      1.592929
  C       0.216908     -0.966296      2.704645
  C      -0.941828     -0.898271      3.453464
  C      -2.083627     -1.682510      3.155799
  C      -3.295014     -1.549057      3.930871
  O      -4.196936     -2.483449      3.960751
  C      -3.661887     -0.375023      4.716527
  F      -4.793200     -0.620663      5.440394
  S      -3.027521      1.134185      4.782542
  C      -7.196160     -5.526105      3.065283
  C      -7.951033     -6.536910      3.722182
  C      -9.273968     -6.350762      4.073645
  C      -9.928835     -5.139546      3.787684
  C      -9.234475     -4.134080      3.146262
  C      -7.875715     -4.282887      2.770350
  C      -7.148572     -3.207653      2.153346
  O      -5.864311     -3.142059      2.240863
  C      -7.737945     -2.123662      1.368072
  F      -9.059978     -2.305263      1.071038
  S      -6.955835     -0.818448      0.769122
  C      -2.614956     -4.109510      5.603557
  C      -1.318911     -3.740834      6.026734
  C      -1.119499     -2.984161      7.174098
  C      -2.214436     -2.563344      7.937656
  C      -3.494623     -2.949487      7.567554
  C      -3.729006     -3.747895      6.430121
  C      -5.065041     -4.224117      6.097533
  O      -5.389713     -4.597722      4.904530
  C      -6.115099     -4.420881      7.092816
  F      -7.328849     -4.591354      6.490123
  S      -6.023085     -4.574539      8.721233
  H      -0.713840     -3.322589      0.451815
  H       1.168385     -1.872936      0.976974
  H       1.081007     -0.360221      2.978121
  H      -0.989761     -0.232898      4.311134
  H      -7.462934     -7.466264      4.007782
  H      -9.802964     -7.144957      4.603858
  H     -10.964486     -4.984844      4.090515
  H      -9.728478     -3.184310      2.957829
  H      -0.461826     -3.991819      5.403147
  H      -0.106412     -2.688581      7.452043
  H      -2.069443     -1.928063      8.811674
  H      -4.346629     -2.621248      8.157653
  N      -4.429556     -4.367391      0.259107
  N      -4.959124     -5.076575     -0.702484
  H      -4.282871     -5.813354     -0.959497
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.338456004732
  N      -3.010575     -3.532287      1.825210
  C      -3.012596     -4.315202      0.604844
  C      -2.497206     -5.709230      0.953835
  N      -3.243707     -6.207347      2.140468
  C      -4.266169     -7.221792      1.780449
  C      -5.425922     -7.111311      2.737497
  N      -5.895328     -5.731154      2.695161
  Mo     -4.369570     -4.294046      3.147128
  N      -2.805978     -4.772367      4.402551
  C      -1.692297     -5.560775      3.895491
  C      -2.307006     -6.731735      3.160247
  H      -1.064110     -5.934769      4.717390
  H      -1.041516     -4.969685      3.225406
  H      -2.887122     -7.335502      3.871240
  H      -1.547447     -7.376331      2.686775
  H      -6.218830     -7.798798      2.402528
  H      -5.137319     -7.423953      3.760449
  H      -4.633018     -7.003666      0.771356
  H      -3.820793     -8.230483      1.782977
  H      -2.438917     -3.882781     -0.236598
  H      -4.948284     -3.514711      0.516599
  H      -1.429464     -5.619469      1.187339
  H      -2.591043     -6.421145      0.118990
  C      -2.001144     -2.629485      2.071772
  C      -0.821362     -2.627103      1.282719
  C       0.257147     -1.813871      1.582185
  C       0.209093     -0.961560      2.696444
  C      -0.946128     -0.898084      3.451160
  C      -2.088283     -1.683376      3.157660
  C      -3.295210     -1.551744      3.940488
  O      -4.200606     -2.484209      3.966423
  C      -3.654163     -0.384837      4.738159
  F      -4.788589     -0.630148      5.458508
  S      -3.008133      1.118855      4.827769
  C      -7.195948     -5.516985      3.067499
  C      -7.952167     -6.524111      3.728007
  C      -9.274311     -6.333144      4.079497
  C      -9.926050     -5.121247      3.789327
  C      -9.231072     -4.120452      3.141063
  C      -7.873067     -4.274640      2.764429
  C      -7.144244     -3.207425      2.134965
  O      -5.860558     -3.133612      2.234396
  C      -7.729960     -2.147774      1.315149
  F      -9.057122     -2.323481      1.037337
  S      -6.937771     -0.876029      0.659134
  C      -2.612921     -4.108950      5.606913
  C      -1.317480     -3.737049      6.028954
  C      -1.118980     -2.982578      7.177858
  C      -2.214208     -2.567433      7.944356
  C      -3.493471     -2.957254      7.575535
  C      -3.726810     -3.753468      6.436219
  C      -5.060736     -4.236300      6.106347
  O      -5.388358     -4.605920      4.913099
  C      -6.104942     -4.444624      7.105899
  F      -7.320418     -4.619125      6.508198
  S      -6.002698     -4.608551      8.732515
  H      -0.728392     -3.311338      0.441089
  H       1.153213     -1.861335      0.961040
  H       1.073033     -0.354098      2.967404
  H      -0.991293     -0.233732      4.309842
  H      -7.465412     -7.453183      4.016981
  H      -9.805099     -7.123559      4.613539
  H     -10.960655     -4.962495      4.093740
  H      -9.723226     -3.170680      2.948687
  H      -0.460549     -3.983535      5.403331
  H      -0.106514     -2.683904      7.454721
  H      -2.070161     -1.933807      8.819746
  H      -4.345821     -2.633412      8.167616
  N      -4.434936     -4.371415      0.254569
  N      -4.958677     -5.079951     -0.708167
  H      -4.261439     -5.787717     -0.991017
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.339017048570
  N      -3.018362     -3.531602      1.826302
  C      -3.019380     -4.313836      0.605796
  C      -2.500841     -5.706512      0.957653
  N      -3.244738     -6.205546      2.143943
  C      -4.269213     -7.217955      1.783600
  C      -5.428423     -7.106422      2.741249
  N      -5.894077     -5.724996      2.700718
  Mo     -4.367760     -4.293869      3.157451
  N      -2.804001     -4.770381      4.406025
  C      -1.691072     -5.559909      3.897299
  C      -2.307047     -6.730424      3.162470
  H      -1.062467     -5.934054      4.718761
  H      -1.040965     -4.968433      3.226984
  H      -2.886549     -7.334417      3.873822
  H      -1.547793     -7.374929      2.688322
  H      -6.223132     -7.791499      2.405480
  H      -5.140514     -7.421674      3.763570
  H      -4.635017     -6.998334      0.774219
  H      -3.825451     -8.227396      1.785460
  H      -2.446170     -3.882294     -0.236136
  H      -4.971687     -3.535581      0.547395
  H      -1.433296     -5.612074      1.190803
  H      -2.591691     -6.419743      0.123460
  C      -2.010508     -2.625587      2.070892
  C      -0.834778     -2.618673      1.275862
  C       0.244730     -1.805295      1.571468
  C       0.201586     -0.956963      2.688621
  C      -0.949679     -0.897984      3.449912
  C      -2.093230     -1.683108      3.160767
  C      -3.295827     -1.553718      3.951839
  O      -4.204126     -2.484949      3.973742
  C      -3.650543     -0.394602      4.760903
  F      -4.788602     -0.643182      5.475899
  S      -2.997218      1.104738      4.878564
  C      -7.195037     -5.508108      3.071561
  C      -7.953155     -6.510823      3.736190
  C      -9.275281     -6.314885      4.085296
  C      -9.924471     -5.103614      3.787053
  C      -9.228347     -4.108234      3.131340
  C      -7.870239     -4.267552      2.758372
  C      -7.139209     -3.209956      2.115692
  O      -5.856531     -3.127985      2.227839
  C      -7.722207     -2.176759      1.261563
  F      -9.054169     -2.346802      1.005087
  S      -6.919100     -0.946331      0.542193
  C      -2.609660     -4.109339      5.611691
  C      -1.314133     -3.735971      6.031692
  C      -1.114838     -2.983695      7.181813
  C      -2.209356     -2.572459      7.951587
  C      -3.488526     -2.964053      7.584702
  C      -3.722563     -3.758263      6.443988
  C      -5.055490     -4.245285      6.117025
  O      -5.386183     -4.611671      4.923654
  C      -6.094679     -4.462093      7.120179
  F      -7.312174     -4.637190      6.527099
  S      -5.983630     -4.634647      8.745296
  H      -0.744440     -3.299696      0.431346
  H       1.137041     -1.850184      0.944732
  H       1.065664     -0.348670      2.957370
  H      -0.990709     -0.235382      4.310014
  H      -7.468471     -7.439307      4.030586
  H      -9.808128     -7.101190      4.623346
  H     -10.958863     -4.940856      4.090197
  H      -9.719589     -3.159518      2.930808
  H      -0.458153     -3.979475      5.403559
  H      -0.102493     -2.683247      7.457160
  H      -2.064673     -1.940561      8.828101
  H      -4.340545     -2.643197      8.178887
  N      -4.440604     -4.372550      0.249597
  N      -4.958119     -5.079967     -0.714996
  H      -4.241914     -5.757693     -1.024297
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.339517086601
  N      -3.025167     -3.531570      1.828458
  C      -3.025426     -4.311929      0.607131
  C      -2.505107     -5.704114      0.960597
  N      -3.247275     -6.204167      2.146151
  C      -4.273591     -7.214826      1.785179
  C      -5.431603     -7.102476      2.744446
  N      -5.892533     -5.719461      2.706318
  Mo     -4.365597     -4.294508      3.168598
  N      -2.803260     -4.770937      4.410751
  C      -1.691450     -5.561740      3.899424
  C      -2.308955     -6.730639      3.163564
  H      -1.062801     -5.937288      4.720153
  H      -1.041916     -4.969286      3.229503
  H      -2.888156     -7.335691      3.874291
  H      -1.549929     -7.374609      2.688262
  H      -6.228948     -7.784433      2.408414
  H      -5.143667     -7.420773      3.765772
  H      -4.639167     -6.992831      0.775996
  H      -3.830900     -8.224727      1.785318
  H      -2.451497     -3.881046     -0.234373
  H      -4.993279     -3.555864      0.573934
  H      -1.437564     -5.606804      1.192985
  H      -2.594445     -6.417524      0.126246
  C      -2.019645     -2.621426      2.071244
  C      -0.847888     -2.608334      1.270282
  C       0.231195     -1.792624      1.561272
  C       0.191283     -0.946743      2.680136
  C      -0.955945     -0.894083      3.448088
  C      -2.098643     -1.682646      3.164931
  C      -3.296371     -1.556832      3.964218
  O      -4.207219     -2.487299      3.981605
  C      -3.644287     -0.406650      4.787150
  F      -4.790720     -0.654128      5.490833
  S      -2.977891      1.084566      4.937113
  C      -7.193674     -5.499579      3.076065
  C      -7.952478     -6.497284      3.746877
  C      -9.274163     -6.296456      4.095172
  C      -9.921447     -5.086300      3.788766
  C      -9.225301     -4.096766      3.123735
  C      -7.867741     -4.261308      2.752044
  C      -7.133620     -3.214571      2.094593
  O      -5.852137     -3.126257      2.219395
  C      -7.710691     -2.210880      1.202586
  F      -9.047185     -2.369788      0.966137
  S      -6.893073     -1.026941      0.422923
  C      -2.606809     -4.112084      5.617669
  C      -1.310878     -3.738224      6.035418
  C      -1.110257     -2.987277      7.186156
  C      -2.203795     -2.578391      7.958719
  C      -3.483223     -2.970844      7.593955
  C      -3.718585     -3.763459      6.452322
  C      -5.051392     -4.252358      6.127715
  O      -5.384569     -4.615991      4.934109
  C      -6.087088     -4.473859      7.133266
  F      -7.306273     -4.648252      6.543652
  S      -5.969725     -4.652395      8.757398
  H      -0.759295     -3.286450      0.423274
  H       1.119520     -1.833768      0.928642
  H       1.053834     -0.334852      2.945673
  H      -0.994636     -0.231608      4.308529
  H      -7.469385     -7.424799      4.047205
  H      -9.807760     -7.078240      4.639049
  H     -10.955089     -4.919133      4.092190
  H      -9.716075     -3.149502      2.915831
  H      -0.456144     -3.979933      5.404882
  H      -0.097866     -2.685629      7.459994
  H      -2.057857     -1.947537      8.835795
  H      -4.334738     -2.651768      8.189846
  N      -4.444952     -4.371668      0.242472
  N      -4.955288     -5.076797     -0.724827
  H      -4.222615     -5.724019     -1.060789
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.339964852903
  N      -3.030903     -3.531115      1.831445
  C      -3.030119     -4.308885      0.608883
  C      -2.509522     -5.701285      0.962818
  N      -3.251033     -6.202394      2.147298
  C      -4.278733     -7.211772      1.785492
  C      -5.434552     -7.099370      2.747739
  N      -5.890426     -5.714565      2.713410
  Mo     -4.362964     -4.294814      3.180426
  N      -2.803125     -4.772757      4.416352
  C      -1.692934     -5.564896      3.901595
  C      -2.312299     -6.731289      3.163667
  H      -1.064314     -5.942895      4.721182
  H      -1.043990     -4.971027      3.232429
  H      -2.891391     -7.337957      3.873106
  H      -1.553572     -7.374490      2.686794
  H      -6.235298     -7.777604      2.412198
  H      -5.145172     -7.421287      3.767456
  H      -4.645345     -6.986809      0.777171
  H      -3.836389     -8.221771      1.782790
  H      -2.453460     -3.878724     -0.230867
  H      -5.012831     -3.575188      0.593325
  H      -1.441915     -5.602783      1.194620
  H      -2.598635     -6.413796      0.127522
  C      -2.028156     -2.616310      2.072190
  C      -0.860500     -2.597313      1.265159
  C       0.218351     -1.779617      1.551221
  C       0.182183     -0.936552      2.672028
  C      -0.960715     -0.890034      3.446950
  C      -2.103345     -1.680953      3.169659
  C      -3.296793     -1.559581      3.976853
  O      -4.209520     -2.489920      3.988716
  C      -3.642185     -0.419270      4.813490
  F      -4.797261     -0.669579      5.503635
  S      -2.965871      1.063514      5.002261
  C      -7.191786     -5.491811      3.082195
  C      -7.950901     -6.484084      3.760057
  C      -9.272627     -6.279179      4.106399
  C      -9.919120     -5.071443      3.789101
  C      -9.223037     -4.088077      3.114374
  C      -7.865482     -4.256710      2.746286
  C      -7.128681     -3.221303      2.073615
  O      -5.848381     -3.127616      2.209593
  C      -7.701764     -2.246590      1.148565
  F      -9.043073     -2.391570      0.936005
  S      -6.871415     -1.113945      0.306905
  C      -2.603709     -4.115777      5.624265
  C      -1.306763     -3.743317      6.039370
  C      -1.103555     -2.993455      7.190341
  C      -2.195403     -2.584963      7.965527
  C      -3.475827     -2.976180      7.603036
  C      -3.713892     -3.767242      6.460836
  C      -5.047822     -4.255082      6.138466
  O      -5.383229     -4.616823      4.944693
  C      -6.081440     -4.476702      7.145576
  F      -7.302205     -4.648798      6.558543
  S      -5.960274     -4.657704      8.769379
  H      -0.774107     -3.273029      0.416031
  H       1.102655     -1.817579      0.912768
  H       1.043528     -0.321627      2.934540
  H      -0.996437     -0.228421      4.308107
  H      -7.468840     -7.409867      4.067654
  H      -9.806536     -7.056178      4.656777
  H     -10.952679     -4.900618      4.090853
  H      -9.714153     -3.143229      2.896101
  H      -0.453745     -3.984991      5.406500
  H      -0.090656     -2.692146      7.462622
  H      -2.046979     -1.955196      8.842946
  H      -4.326234     -2.657356      8.200668
  N      -4.446698     -4.368401      0.231812
  N      -4.947324     -5.071100     -0.739128
  H      -4.199486     -5.687213     -1.099954
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.340371210929
  N      -3.034971     -3.530838      1.835572
  C      -3.032787     -4.304933      0.611247
  C      -2.514410     -5.698820      0.964216
  N      -3.256692     -6.200961      2.147252
  C      -4.285406     -7.209148      1.783970
  C      -5.438110     -7.097707      2.750534
  N      -5.888693     -5.710970      2.721422
  Mo     -4.360406     -4.295473      3.192350
  N      -2.803921     -4.777524      4.422567
  C      -1.696030     -5.571147      3.903828
  C      -2.317972     -6.733826      3.162452
  H      -1.067717     -5.953132      4.721783
  H      -1.047208     -4.975602      3.236060
  H      -2.897432     -7.342454      3.869887
  H      -1.560001     -7.376335      2.683429
  H      -6.242934     -7.771632      2.416191
  H      -5.145822     -7.423770      3.768018
  H      -4.654291     -6.980461      0.777193
  H      -3.842908     -8.218986      1.777130
  H      -2.450434     -3.875589     -0.224726
  H      -5.029451     -3.592952      0.603218
  H      -1.446754     -5.601418      1.196248
  H      -2.604650     -6.409254      0.127178
  C      -2.035337     -2.610762      2.074222
  C      -0.871303     -2.585105      1.261851
  C       0.205869     -1.763380      1.542576
  C       0.171297     -0.921034      2.663695
  C      -0.967465     -0.881728      3.445115
  C      -2.107721     -1.678498      3.174997
  C      -3.296831     -1.563054      3.989423
  O      -4.210750     -2.493921      3.994683
  C      -3.638248     -0.433772      4.841736
  F      -4.806174     -0.682327      5.512239
  S      -2.946306      1.035812      5.073941
  C      -7.190174     -5.485373      3.089741
  C      -7.948629     -6.471861      3.776033
  C      -9.270151     -6.263482      4.121584
  C      -9.916522     -5.058649      3.793286
  C      -9.221229     -4.081631      3.108105
  C      -7.863973     -4.253763      2.741961
  C      -7.124645     -3.229775      2.053517
  O      -5.845279     -3.132926      2.197850
  C      -7.692169     -2.285426      1.095778
  F      -9.037698     -2.412449      0.904391
  S      -6.848455     -1.205490      0.198001
  C      -2.601128     -4.121922      5.631291
  C      -1.302739     -3.752409      6.043848
  C      -1.096276     -3.002482      7.194244
  C      -2.186138     -2.591733      7.970998
  C      -3.468019     -2.980133      7.610702
  C      -3.709670     -3.770747      6.468903
  C      -5.045973     -4.254536      6.148408
  O      -5.383166     -4.615019      4.954452
  C      -6.079259     -4.472139      7.155884
  F      -7.301231     -4.640071      6.569859
  S      -5.957875     -4.652693      8.780046
  H      -0.785887     -3.259296      0.411494
  H       1.086487     -1.797366      0.898821
  H       1.029972     -0.300595      2.922025
  H      -1.002677     -0.219159      4.305694
  H      -7.466521     -7.395177      4.091234
  H      -9.803442     -7.035306      4.679757
  H     -10.949790     -4.884415      4.094149
  H      -9.712746     -3.139332      2.880125
  H      -0.451553     -3.995943      5.409252
  H      -0.082537     -2.702666      7.465001
  H      -2.034660     -1.962038      8.847983
  H      -4.316894     -2.659260      8.209352
  N      -4.444903     -4.362600      0.216553
  N      -4.932620     -5.062319     -0.759378
  H      -4.170676     -5.647531     -1.142004
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.340773146261
  N      -3.038828     -3.529436      1.839653
  C      -3.032348     -4.300417      0.613620
  C      -2.519068     -5.696604      0.965495
  N      -3.263666     -6.198867      2.146849
  C      -4.293212     -7.205056      1.780553
  C      -5.442216     -7.096667      2.752630
  N      -5.888154     -5.708282      2.731042
  Mo     -4.358493     -4.295414      3.203947
  N      -2.804966     -4.783789      4.429270
  C      -1.700027     -5.579176      3.906566
  C      -2.325483     -6.737233      3.160719
  H      -1.072268     -5.966349      4.722520
  H      -1.050522     -4.982212      3.240695
  H      -2.905888     -7.347495      3.865919
  H      -1.569132     -7.379658      2.679100
  H      -6.251174     -7.766110      2.419504
  H      -5.145698     -7.427909      3.767113
  H      -4.664627     -6.970975      0.775706
  H      -3.850556     -8.214694      1.767811
  H      -2.438729     -3.872530     -0.214873
  H      -5.042417     -3.613813      0.592339
  H      -1.451697     -5.601806      1.199729
  H      -2.610325     -6.404688      0.126593
  C      -2.042097     -2.604037      2.075781
  C      -0.881180     -2.573030      1.258963
  C       0.194351     -1.747527      1.534527
  C       0.161191     -0.905437      2.655494
  C      -0.973580     -0.872393      3.442957
  C      -2.111904     -1.674131      3.179429
  C      -3.297196     -1.565663      4.000711
  O      -4.211063     -2.497919      3.997920
  C      -3.638986     -0.448149      4.867753
  F      -4.817497     -0.699290      5.519720
  S      -2.934058      1.007102      5.147868
  C      -7.189698     -5.480319      3.099208
  C      -7.947479     -6.461676      3.792750
  C      -9.268896     -6.250597      4.137469
  C      -9.915287     -5.048549      3.798923
  C      -9.220497     -4.077177      3.104981
  C      -7.863330     -4.251934      2.741188
  C      -7.122440     -3.238410      2.038220
  O      -5.843618     -3.140019      2.186802
  C      -7.685984     -2.320404      1.055110
  F      -9.034924     -2.430799      0.881444
  S      -6.832131     -1.289553      0.108584
  C      -2.598769     -4.128542      5.638076
  C      -1.298626     -3.763349      6.048337
  C      -1.088296     -3.012547      7.197470
  C      -2.175854     -2.597546      7.975071
  C      -3.459542     -2.981699      7.616780
  C      -3.705554     -3.772230      6.475838
  C      -5.044873     -4.250096      6.157538
  O      -5.384152     -4.610237      4.963707
  C      -6.078079     -4.460712      7.165546
  F      -7.301272     -4.625257      6.580523
  S      -5.957488     -4.636581      8.790590
  H      -0.796235     -3.246708      0.408284
  H       1.071943     -1.778388      0.886529
  H       1.017674     -0.280231      2.909582
  H      -1.008449     -0.209378      4.303202
  H      -7.464518     -7.382347      4.114627
  H      -9.801789     -7.017562      4.702563
  H     -10.948599     -4.871893      4.098170
  H      -9.712137     -3.137233      2.867451
  H      -0.449277     -4.010477      5.412748
  H      -0.073390     -2.715456      7.466699
  H      -2.020922     -1.967566      8.851204
  H      -4.306453     -2.657361      8.216307
  N      -4.437121     -4.356306      0.190238
  N      -4.904911     -5.055265     -0.791203
  H      -4.128323     -5.614357     -1.183748
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341064538547
  N      -3.040705     -3.529928      1.844250
  C      -3.029223     -4.297530      0.617268
  C      -2.523960     -5.697102      0.967427
  N      -3.270865     -6.198484      2.147551
  C      -4.301521     -7.201863      1.777524
  C      -5.446854     -7.097779      2.755029
  N      -5.888735     -5.708180      2.741401
  Mo     -4.357041     -4.296550      3.214719
  N      -2.805600     -4.793358      4.436409
  C      -1.703880     -5.590411      3.910359
  C      -2.333404     -6.743361      3.159644
  H      -1.076968     -5.983461      4.724222
  H      -1.052659     -4.992500      3.246854
  H      -2.915072     -7.354632      3.862879
  H      -1.579576     -7.386394      2.675043
  H      -6.259439     -7.763153      2.422783
  H      -5.145831     -7.434434      3.766305
  H      -4.675098     -6.961465      0.774828
  H      -3.859280     -8.211593      1.757972
  H      -2.420720     -3.871673     -0.200965
  H      -5.052556     -3.635668      0.568902
  H      -1.456708     -5.606568      1.203879
  H      -2.617551     -6.403070      0.127115
  C      -2.046200     -2.599041      2.077671
  C      -0.886334     -2.563387      1.259273
  C       0.185229     -1.730903      1.529525
  C       0.149207     -0.884634      2.646799
  C      -0.982930     -0.857904      3.438081
  C      -2.115983     -1.669208      3.182010
  C      -3.297824     -1.568255      4.008754
  O      -4.209795     -2.503388      3.998321
  C      -3.640230     -0.461436      4.888080
  F      -4.839484     -0.702953      5.505753
  S      -2.926682      0.983008      5.201653
  C      -7.190561     -5.478037      3.108283
  C      -7.948559     -6.455122      3.806739
  C      -9.269745     -6.241124      4.150864
  C      -9.914839     -5.040334      3.805132
  C      -9.219382     -4.073639      3.105178
  C      -7.862549     -4.251644      2.742629
  C      -7.119833     -3.246667      2.028478
  O      -5.841343     -3.149490      2.177351
  C      -7.680456     -2.345141      1.030116
  F      -9.033311     -2.434222      0.875090
  S      -6.821188     -1.341549      0.057958
  C      -2.596493     -4.137142      5.644432
  C      -1.294557     -3.776701      6.052853
  C      -1.080377     -3.023406      7.199625
  C      -2.165729     -2.602068      7.976748
  C      -3.451213     -2.981950      7.620448
  C      -3.701657     -3.774208      6.481633
  C      -5.044176     -4.245640      6.165673
  O      -5.385965     -4.605452      4.972048
  C      -6.077242     -4.449600      7.174235
  F      -7.301071     -4.613682      6.589539
  S      -5.958121     -4.622126      8.800018
  H      -0.797913     -3.238861      0.410657
  H       1.061366     -1.758566      0.879446
  H       1.001508     -0.251440      2.895154
  H      -1.021638     -0.191466      4.295797
  H      -7.464766     -7.373898      4.133141
  H      -9.803426     -7.003814      4.720873
  H     -10.948125     -4.861430      4.103104
  H      -9.709640     -3.134709      2.860667
  H      -0.446727     -4.028887      5.417274
  H      -0.064157     -2.729324      7.467111
  H      -2.007675     -1.970203      8.850924
  H      -4.296025     -2.652229      8.219887
  N      -4.424362     -4.349998      0.158033
  N      -4.868694     -5.049056     -0.830911
  H      -4.077903     -5.588329     -1.223117
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341142722290
  N      -3.041837     -3.531189      1.847670
  C      -3.025435     -4.295061      0.620485
  C      -2.529596     -5.698669      0.968864
  N      -3.278148     -6.198647      2.148255
  C      -4.310304     -7.198819      1.774416
  C      -5.452393     -7.099292      2.756480
  N      -5.890982     -5.708920      2.749931
  Mo     -4.357051     -4.297935      3.222648
  N      -2.806994     -4.803155      4.442116
  C      -1.708205     -5.601765      3.913958
  C      -2.341607     -6.749900      3.158618
  H      -1.082523     -6.000361      4.726178
  H      -1.054444     -5.003558      3.252984
  H      -2.924753     -7.361554      3.860268
  H      -1.590611     -7.393987      2.671223
  H      -6.267731     -7.761498      2.424777
  H      -5.147287     -7.440828      3.764828
  H      -4.685503     -6.951952      0.773831
  H      -3.869070     -8.208926      1.748036
  H      -2.401214     -3.871453     -0.186602
  H      -5.060889     -3.655338      0.542646
  H      -1.462131     -5.613182      1.206503
  H      -2.626839     -6.403153      0.127870
  C      -2.049459     -2.594721      2.078413
  C      -0.889475     -2.555467      1.260297
  C       0.177080     -1.714743      1.525357
  C       0.136024     -0.862087      2.637124
  C      -0.994419     -0.841146      3.430808
  C      -2.121066     -1.663254      3.181757
  C      -3.300028     -1.569875      4.013109
  O      -4.208454     -2.509243      3.996145
  C      -3.643801     -0.473895      4.904044
  F      -4.829322     -0.735775      5.540298
  S      -2.903108      0.942363      5.279103
  C      -7.192834     -5.476732      3.115818
  C      -7.951054     -6.450662      3.817677
  C      -9.271246     -6.233279      4.163515
  C      -9.913987     -5.031841      3.815454
  C      -9.217936     -4.068661      3.111113
  C      -7.862287     -4.250772      2.746063
  C      -7.117759     -3.252593      2.022818
  O      -5.839173     -3.159333      2.167818
  C      -7.675520     -2.361255      1.014117
  F      -9.027055     -2.457513      0.849161
  S      -6.809362     -1.396636      0.008409
  C      -2.596000     -4.143605      5.648083
  C      -1.292906     -3.785971      6.055158
  C      -1.076339     -3.027826      7.198324
  C      -2.160353     -2.599548      7.973438
  C      -3.447010     -2.977019      7.618837
  C      -3.700301     -3.773234      6.483406
  C      -5.044947     -4.241131      6.170630
  O      -5.389309     -4.601639      4.977603
  C      -6.076760     -4.439514      7.180783
  F      -7.302745     -4.598933      6.598306
  S      -5.958617     -4.597648      8.808294
  H      -0.795156     -3.234266      0.415164
  H       1.052915     -1.739860      0.874782
  H       0.983459     -0.219997      2.879328
  H      -1.038622     -0.170503      4.285237
  H      -7.466518     -7.368653      4.145548
  H      -9.806001     -6.992518      4.737048
  H     -10.946402     -4.850405      4.114916
  H      -9.705797     -3.129261      2.864294
  H      -0.445774     -4.043823      5.420953
  H      -0.059152     -2.735660      7.464209
  H      -2.000541     -1.964160      8.844732
  H      -4.290428     -2.642001      8.217325
  N      -4.409820     -4.341783      0.124534
  N      -4.830870     -5.039789     -0.873831
  H      -4.027029     -5.563403     -1.261067
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341316210311
  N      -3.040072     -3.533742      1.849467
  C      -3.022174     -4.295810      0.622478
  C      -2.530859     -5.701391      0.970833
  N      -3.279218     -6.200320      2.150173
  C      -4.312726     -7.198690      1.774987
  C      -5.453773     -7.100443      2.758104
  N      -5.890930     -5.709790      2.753541
  Mo     -4.355892     -4.299666      3.225878
  N      -2.806293     -4.807889      4.444816
  C      -1.708535     -5.607360      3.916696
  C      -2.343341     -6.753827      3.159954
  H      -1.083819     -6.007843      4.728814
  H      -1.053116     -5.009550      3.256904
  H      -2.927321     -7.365164      3.861208
  H      -1.593543     -7.398658      2.671778
  H      -6.269802     -7.761733      2.426266
  H      -5.147713     -7.443711      3.765587
  H      -4.688186     -6.949025      0.775166
  H      -3.872611     -8.209280      1.745888
  H      -2.391994     -3.873587     -0.180620
  H      -5.063775     -3.664788      0.541162
  H      -1.462837     -5.618353      1.207230
  H      -2.631256     -6.405971      0.130327
  C      -2.048990     -2.594630      2.078978
  C      -0.888788     -2.555926      1.261472
  C       0.175754     -1.711542      1.522916
  C       0.132508     -0.854466      2.630884
  C      -0.997448     -0.834351      3.425404
  C      -2.122167     -1.660481      3.180302
  C      -3.300660     -1.569981      4.013946
  O      -4.206747     -2.512175      3.994566
  C      -3.651616     -0.477368      4.905679
  F      -4.855119     -0.730871      5.511133
  S      -2.927909      0.949091      5.276795
  C      -7.192788     -5.476113      3.118651
  C      -7.952410     -6.448510      3.820975
  C      -9.272001     -6.228118      4.167320
  C      -9.912335     -5.025416      3.819040
  C      -9.214911     -4.064044      3.113544
  C      -7.859819     -4.249355      2.748173
  C      -7.114174     -3.254719      2.021148
  O      -5.835370     -3.163792      2.163147
  C      -7.672781     -2.364479      1.011424
  F      -9.027223     -2.446350      0.861142
  S      -6.809507     -1.391826      0.011072
  C      -2.595071     -4.147065      5.649942
  C      -1.291827     -3.790160      6.057167
  C      -1.075057     -3.030775      7.199489
  C      -2.158942     -2.601408      7.974254
  C      -3.445646     -2.979047      7.620082
  C      -3.699242     -3.775532      6.484936
  C      -5.043987     -4.243443      6.173091
  O      -5.389757     -4.602759      4.979975
  C      -6.074181     -4.443151      7.184438
  F      -7.299564     -4.611298      6.602795
  S      -5.953551     -4.603134      8.811573
  H      -0.791267     -3.238039      0.419268
  H       1.051830     -1.737474      0.872667
  H       0.978179     -0.208789      2.869820
  H      -1.043123     -0.161335      4.277653
  H      -7.468919     -7.367130      4.148655
  H      -9.808506     -6.985817      4.741259
  H     -10.944305     -4.842111      4.118937
  H      -9.700987     -3.123959      2.865527
  H      -0.444611     -4.049510      5.423657
  H      -0.057699     -2.738879      7.465049
  H      -1.999152     -1.965154      8.844922
  H      -4.288932     -2.643352      8.218452
  N      -4.402324     -4.337597      0.113240
  N      -4.814731     -5.032358     -0.891564
  H      -4.005155     -5.547124     -1.279200
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341393439869
  N      -3.036134     -3.538482      1.850869
  C      -3.017276     -4.300254      0.624521
  C      -2.530141     -5.707358      0.973794
  N      -3.278966     -6.204477      2.152986
  C      -4.314110     -7.200830      1.776634
  C      -5.455276     -7.102606      2.759172
  N      -5.891496     -5.711852      2.754866
  Mo     -4.355133     -4.302532      3.226458
  N      -2.805769     -4.812735      4.446476
  C      -1.708764     -5.613622      3.920021
  C      -2.344690     -6.759381      3.163138
  H      -1.085479     -6.014829      4.732984
  H      -1.051192     -5.017305      3.260929
  H      -2.930110     -7.369444      3.864323
  H      -1.595875     -7.405594      2.675338
  H      -6.271118     -7.763725      2.426456
  H      -5.149933     -7.446623      3.766663
  H      -4.688842     -6.948930      0.777056
  H      -3.875593     -8.212112      1.745911
  H      -2.383285     -3.879842     -0.176479
  H      -5.061897     -3.674061      0.545394
  H      -1.461531     -5.626893      1.208794
  H      -2.633793     -6.412378      0.134058
  C      -2.047146     -2.596213      2.079153
  C      -0.885279     -2.558501      1.264330
  C       0.174746     -1.706884      1.521343
  C       0.124848     -0.840583      2.621778
  C      -1.005988     -0.821468      3.415118
  C      -2.124836     -1.657019      3.175584
  C      -3.302535     -1.569027      4.010241
  O      -4.204748     -2.515209      3.992470
  C      -3.654460     -0.478026      4.902544
  F      -4.861862     -0.728323      5.501665
  S      -2.933571      0.951080      5.269432
  C      -7.193211     -5.476643      3.118956
  C      -7.955503     -6.448851      3.818799
  C      -9.274492     -6.225351      4.165371
  C      -9.911495     -5.020005      3.819950
  C      -9.211723     -4.059125      3.116219
  C      -7.857211     -4.247792      2.750310
  C      -7.110435     -3.254598      2.022954
  O      -5.830796     -3.167869      2.159561
  C      -7.671518     -2.356795      1.020447
  F      -9.026812     -2.437534      0.875085
  S      -6.813496     -1.367326      0.033003
  C      -2.594889     -4.150233      5.650467
  C      -1.291797     -3.793557      6.058404
  C      -1.075581     -3.032442      7.199688
  C      -2.159833     -2.601297      7.973025
  C      -3.446370     -2.979472      7.618731
  C      -3.699331     -3.777784      6.484760
  C      -5.043580     -4.247390      6.173497
  O      -5.390289     -4.605656      4.980261
  C      -6.071890     -4.451130      7.186051
  F      -7.297928     -4.620075      6.605876
  S      -5.949175     -4.610450      8.813056
  H      -0.781678     -3.246182      0.427329
  H       1.052184     -1.733548      0.872966
  H       0.966151     -0.187453      2.855817
  H      -1.057226     -0.141785      4.261971
  H      -7.474304     -7.369418      4.144258
  H      -9.813581     -6.982764      4.737285
  H     -10.942970     -4.834868      4.120440
  H      -9.695507     -3.117432      2.869389
  H      -0.444081     -4.054718      5.426247
  H      -0.058219     -2.740635      7.465350
  H      -2.000689     -1.963457      8.842649
  H      -4.289969     -2.642567      8.215942
  N      -4.394665     -4.336412      0.108141
  N      -4.802271     -5.025452     -0.903470
  H      -3.989399     -5.534302     -1.292374
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341488827577
  N      -3.027234     -3.547982      1.853938
  C      -3.005642     -4.309593      0.628526
  C      -2.527524     -5.719754      0.979866
  N      -3.278795     -6.213063      2.157895
  C      -4.317732     -7.204269      1.777708
  C      -5.459780     -7.105896      2.758414
  N      -5.893501     -5.714761      2.755300
  Mo     -4.353963     -4.308117      3.226288
  N      -2.805818     -4.822362      4.449437
  C      -1.710648     -5.627215      3.927171
  C      -2.349173     -6.771340      3.169812
  H      -1.091016     -6.029923      4.742376
  H      -1.048018     -5.034681      3.269541
  H      -2.938548     -7.378260      3.870430
  H      -1.602341     -7.420951      2.683554
  H      -6.275263     -7.766226      2.423052
  H      -5.156861     -7.451998      3.766002
  H      -4.690047     -6.946560      0.778555
  H      -3.883086     -8.217171      1.743046
  H      -2.363562     -3.893440     -0.168320
  H      -5.056201     -3.696770      0.558935
  H      -1.457901     -5.645091      1.212753
  H      -2.637699     -6.424865      0.140987
  C      -2.043297     -2.598988      2.080225
  C      -0.877405     -2.565456      1.271761
  C       0.174266     -1.700638      1.519580
  C       0.111097     -0.815657      2.604155
  C      -1.021934     -0.796721      3.394599
  C      -2.130672     -1.648778      3.166165
  C      -3.307887     -1.566222      4.002774
  O      -4.201169     -2.521278      3.987330
  C      -3.669034     -0.479094      4.894817
  F      -4.879343     -0.734998      5.485832
  S      -2.964065      0.959355      5.257398
  C      -7.194103     -5.475796      3.118994
  C      -7.961047     -6.447843      3.814398
  C      -9.277003     -6.216557      4.166694
  C      -9.906089     -5.003689      3.832964
  C      -9.202824     -4.043653      3.131850
  C      -7.851618     -4.241188      2.757134
  C      -7.102940     -3.251232      2.027708
  O      -5.820808     -3.176344      2.149416
  C      -7.666930     -2.338036      1.038666
  F      -9.020350     -2.435004      0.881512
  S      -6.815477     -1.325667      0.071185
  C      -2.595623     -4.155634      5.650536
  C      -1.293079     -3.797984      6.059449
  C      -1.078669     -3.031629      7.197573
  C      -2.163980     -2.596682      7.967467
  C      -3.449911     -2.977383      7.613505
  C      -3.700855     -3.780685      6.482746
  C      -5.043526     -4.255352      6.172936
  O      -5.391933     -4.611921      4.979582
  C      -6.067550     -4.467733      7.188160
  F      -7.291042     -4.659591      6.609545
  S      -5.937228     -4.638972      8.813230
  H      -0.761570     -3.265654      0.446680
  H       1.055242     -1.730989      0.876155
  H       0.944391     -0.149103      2.828824
  H      -1.082927     -0.104253      4.230467
  H      -7.484996     -7.373616      4.132384
  H      -9.820301     -6.973516      4.735274
  H     -10.934519     -4.813086      4.140409
  H      -9.680919     -3.096994      2.893713
  H      -0.444213     -4.062931      5.430312
  H      -0.061538     -2.738871      7.463113
  H      -2.006555     -1.954322      8.834054
  H      -4.294521     -2.638048      8.207921
  N      -4.377219     -4.333147      0.098183
  N      -4.774573     -5.006765     -0.929040
  H      -3.954215     -5.499776     -1.323167
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341545029582
  N      -3.017076     -3.559603      1.855850
  C      -2.991547     -4.322839      0.631423
  C      -2.520759     -5.734933      0.985726
  N      -3.276208     -6.224512      2.161698
  C      -4.318195     -7.210879      1.776724
  C      -5.462438     -7.112429      2.754239
  N      -5.894507     -5.721149      2.752005
  Mo     -4.352507     -4.316104      3.222776
  N      -2.805690     -4.832122      4.450573
  C      -1.712006     -5.641556      3.933906
  C      -2.352418     -6.785081      3.176987
  H      -1.096348     -6.044421      4.752199
  H      -1.044357     -5.053564      3.277097
  H      -2.946389     -7.388191      3.876997
  H      -1.606858     -7.438432      2.693800
  H      -6.276712     -7.772464      2.415126
  H      -5.163380     -7.460252      3.762454
  H      -4.687029     -6.947465      0.777604
  H      -3.886969     -8.225166      1.738608
  H      -2.342869     -3.911130     -0.162651
  H      -5.046938     -3.727517      0.577464
  H      -1.450605     -5.665311      1.218022
  H      -2.635771     -6.439480      0.146911
  C      -2.039725     -2.602994      2.080314
  C      -0.868741     -2.574645      1.279713
  C       0.173978     -1.696347      1.518197
  C       0.095671     -0.791755      2.585343
  C      -1.040529     -0.772102      3.371481
  C      -2.138856     -1.640531      3.154196
  C      -3.316523     -1.563794      3.991681
  O      -4.198884     -2.528997      3.979890
  C      -3.690114     -0.479649      4.881688
  F      -4.889035     -0.756398      5.486450
  S      -2.999670      0.965137      5.247867
  C      -7.193899     -5.478914      3.115091
  C      -7.965920     -6.451913      3.804199
  C      -9.278602     -6.213314      4.162890
  C      -9.899614     -4.992266      3.843563
  C      -9.192765     -4.032004      3.146873
  C      -7.845138     -4.237802      2.762299
  C      -7.095720     -3.249617      2.032461
  O      -5.810668     -3.188308      2.136259
  C      -7.664351     -2.313439      1.065723
  F      -9.018861     -2.410792      0.913164
  S      -6.826207     -1.245316      0.150646
  C      -2.596603     -4.160650      5.648395
  C      -1.294960     -3.800917      6.058518
  C      -1.083397     -3.029199      7.193563
  C      -2.170263     -2.591825      7.960111
  C      -3.455232     -2.975951      7.606148
  C      -3.702994     -3.783322      6.477846
  C      -5.043255     -4.264506      6.169441
  O      -5.392920     -4.620536      4.976324
  C      -6.062660     -4.482713      7.188137
  F      -7.292302     -4.656323      6.616708
  S      -5.928863     -4.625397      8.815600
  H      -0.739952     -3.288660      0.468380
  H       1.059575     -1.731375      0.881358
  H       0.920455     -0.111741      2.800908
  H      -1.111881     -0.066315      4.195310
  H      -7.495787     -7.383674      4.113130
  H      -9.826021     -6.970968      4.726638
  H     -10.924774     -4.796552      4.158611
  H      -9.665239     -3.080016      2.919366
  H      -0.444626     -4.069062      5.432638
  H      -0.066834     -2.734749      7.459437
  H      -2.015076     -1.945467      8.824092
  H      -4.301470     -2.636048      8.198143
  N      -4.358343     -4.335597      0.091352
  N      -4.746609     -4.990862     -0.951769
  H      -3.919038     -5.465620     -1.353481
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341637372003
  N      -3.016341     -3.560460      1.856405
  C      -2.989608     -4.325405      0.631971
  C      -2.517554     -5.736487      0.986950
  N      -3.276064     -6.225702      2.161585
  C      -4.317803     -7.211736      1.775474
  C      -5.462989     -7.112694      2.752281
  N      -5.894248     -5.721022      2.750815
  Mo     -4.351786     -4.316090      3.222156
  N      -2.806203     -4.831529      4.451087
  C      -1.713132     -5.642765      3.935168
  C      -2.354036     -6.786349      3.178696
  H      -1.098068     -6.045290      4.754010
  H      -1.045292     -5.055751      3.277728
  H      -2.949339     -7.388491      3.878359
  H      -1.608241     -7.440638      2.697078
  H      -6.277612     -7.771829      2.412274
  H      -5.165119     -7.460965      3.760652
  H      -4.685710     -6.948125      0.776099
  H      -3.886631     -8.226016      1.737708
  H      -2.341647     -3.914052     -0.162975
  H      -5.045473     -3.736165      0.582242
  H      -1.448167     -5.666682      1.222288
  H      -2.630046     -6.439789      0.146681
  C      -2.040113     -2.602974      2.080286
  C      -0.868595     -2.574553      1.280058
  C       0.172923     -1.694579      1.517586
  C       0.092534     -0.787998      2.583023
  C      -1.044078     -0.768431      3.368449
  C      -2.140685     -1.639161      3.152674
  C      -3.318080     -1.562784      3.989578
  O      -4.199341     -2.528662      3.979722
  C      -3.689396     -0.477251      4.879361
  F      -4.886408     -0.752722      5.488535
  S      -2.993853      0.964929      5.245138
  C      -7.193308     -5.478204      3.114175
  C      -7.965855     -6.451400      3.802570
  C      -9.278498     -6.212988      4.161446
  C      -9.899650     -4.991855      3.842419
  C      -9.192452     -4.031431      3.146512
  C      -7.844625     -4.236559      2.762498
  C      -7.096311     -3.247874      2.033132
  O      -5.810435     -3.189057      2.133868
  C      -7.667510     -2.305240      1.075176
  F      -9.020344     -2.413324      0.915386
  S      -6.831382     -1.237637      0.157531
  C      -2.596474     -4.160729      5.649169
  C      -1.294285     -3.802970      6.059348
  C      -1.081875     -3.031882      7.194607
  C      -2.168253     -2.593015      7.960965
  C      -3.453806     -2.974932      7.606752
  C      -3.702491     -3.782089      6.478494
  C      -5.043354     -4.261457      6.169290
  O      -5.392025     -4.618600      4.976317
  C      -6.064218     -4.477335      7.186874
  F      -7.291155     -4.661426      6.613074
  S      -5.930538     -4.630880      8.813431
  H      -0.739764     -3.289902      0.470017
  H       1.058856     -1.729594      0.881238
  H       0.915883     -0.106038      2.797906
  H      -1.117115     -0.060533      4.190528
  H      -7.496532     -7.383727      4.111054
  H      -9.825751     -6.971252      4.724517
  H     -10.924977     -4.796141      4.156882
  H      -9.665296     -3.079530      2.918484
  H      -0.444387     -4.072223      5.433371
  H      -0.065013     -2.738843      7.460902
  H      -2.011928     -1.947217      8.825168
  H      -4.299666     -2.633832      8.198540
  N      -4.357243     -4.341211      0.094047
  N      -4.745484     -4.994592     -0.949298
  H      -3.917353     -5.464675     -1.355099
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341711540918
  N      -3.013596     -3.563889      1.857154
  C      -2.982875     -4.331022      0.632442
  C      -2.510280     -5.741104      0.989216
  N      -3.275416     -6.229823      2.160110
  C      -4.317093     -7.213947      1.769581
  C      -5.464442     -7.114858      2.744512
  N      -5.893158     -5.722225      2.746352
  Mo     -4.349446     -4.318525      3.220250
  N      -2.807735     -4.834073      4.452126
  C      -1.716130     -5.649511      3.938468
  C      -2.358217     -6.792053      3.181264
  H      -1.103532     -6.052615      4.758756
  H      -1.046465     -5.064560      3.281108
  H      -2.957379     -7.392127      3.879337
  H      -1.612169     -7.448603      2.703043
  H      -6.279980     -7.771335      2.401627
  H      -5.169212     -7.465657      3.752711
  H      -4.682313     -6.948087      0.769841
  H      -3.886750     -8.228499      1.731104
  H      -2.333719     -3.920687     -0.162070
  H      -5.043107     -3.762117      0.592534
  H      -1.442418     -5.671883      1.231033
  H      -2.618448     -6.441886      0.146184
  C      -2.040601     -2.603066      2.080091
  C      -0.867496     -2.574571      1.281547
  C       0.170640     -1.689989      1.516065
  C       0.084770     -0.778271      2.576680
  C      -1.052633     -0.759481      3.360838
  C      -2.145537     -1.635733      3.149094
  C      -3.322754     -1.562760      3.986186
  O      -4.200332     -2.531592      3.977843
  C      -3.696366     -0.478241      4.876923
  F      -4.894217     -0.755998      5.483516
  S      -3.003974      0.964583      5.244993
  C      -7.190818     -5.477566      3.112016
  C      -7.963237     -6.451202      3.800169
  C      -9.273453     -6.211163      4.166159
  C      -9.893018     -4.987109      3.854874
  C      -9.186756     -4.026481      3.158677
  C      -7.841394     -4.233168      2.765848
  C      -7.095683     -3.244352      2.034377
  O      -5.807753     -3.194341      2.123403
  C      -7.669948     -2.290998      1.089812
  F      -9.019589     -2.415386      0.914426
  S      -6.837103     -1.213755      0.180655
  C      -2.597681     -4.163841      5.650449
  C      -1.294845     -3.809253      6.061536
  C      -1.082023     -3.037304      7.196052
  C      -2.168220     -2.594412      7.960376
  C      -3.454460     -2.972896      7.605188
  C      -3.703803     -3.781260      6.477896
  C      -5.045319     -4.258196      6.167131
  O      -5.391423     -4.617820      4.974427
  C      -6.069164     -4.469246      7.182538
  F      -7.295009     -4.651759      6.606150
  S      -5.939290     -4.622629      8.809572
  H      -0.736695     -3.293986      0.475593
  H       1.057715     -1.725345      0.881355
  H       0.904610     -0.091461      2.789562
  H      -1.129155     -0.047448      4.179067
  H      -7.495549     -7.385881      4.104098
  H      -9.819244     -6.970338      4.729414
  H     -10.915983     -4.789177      4.175519
  H      -9.658500     -3.072608      2.937144
  H      -0.445146     -4.081516      5.436650
  H      -0.064885     -2.746260      7.463489
  H      -2.010633     -1.948085      8.823978
  H      -4.300165     -2.628674      8.195291
  N      -4.350052     -4.351025      0.092951
  N      -4.733644     -4.997434     -0.955104
  H      -3.901118     -5.450829     -1.370759
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341724621903
  N      -3.008215     -3.571778      1.856468
  C      -2.970081     -4.343777      0.632250
  C      -2.496133     -5.751767      0.994557
  N      -3.272635     -6.238706      2.158959
  C      -4.313721     -7.220180      1.761177
  C      -5.465709     -7.120470      2.731518
  N      -5.890020     -5.726204      2.737842
  Mo     -4.344359     -4.323880      3.215320
  N      -2.810530     -4.837649      4.453930
  C      -1.721070     -5.660939      3.946169
  C      -2.364463     -6.802376      3.188236
  H      -1.113597     -6.064353      4.769910
  H      -1.047492     -5.080183      3.289210
  H      -2.970869     -7.398076      3.883691
  H      -1.617611     -7.463349      2.717288
  H      -6.282460     -7.772511      2.383239
  H      -5.175923     -7.475102      3.739865
  H      -4.673417     -6.951849      0.760149
  H      -3.884683     -8.235229      1.723104
  H      -2.319242     -3.935578     -0.161859
  H      -5.038398     -3.814450      0.611346
  H      -1.431099     -5.682703      1.247939
  H      -2.596263     -6.449698      0.148026
  C      -2.041091     -2.604505      2.077010
  C      -0.864970     -2.576131      1.281950
  C       0.166711     -1.682862      1.510582
  C       0.070451     -0.761244      2.561667
  C      -1.068482     -0.743702      3.343402
  C      -2.154470     -1.630225      3.139297
  C      -3.331659     -1.562915      3.976624
  O      -4.202636     -2.537117      3.971501
  C      -3.710129     -0.480074      4.868452
  F      -4.898277     -0.772527      5.487375
  S      -3.016810      0.957752      5.252210
  C      -7.185356     -5.477679      3.106862
  C      -7.958632     -6.451494      3.794286
  C      -9.264723     -6.207935      4.171614
  C      -9.880788     -4.978798      3.872556
  C      -9.175108     -4.018454      3.176163
  C      -7.833733     -4.228279      2.769828
  C      -7.092902     -3.239496      2.034476
  O      -5.801836     -3.205814      2.100445
  C      -7.674291     -2.263990      1.118482
  F      -9.024863     -2.388920      0.947144
  S      -6.854963     -1.140550      0.254543
  C      -2.601288     -4.166979      5.652116
  C      -1.297757     -3.817568      6.065832
  C      -1.085324     -3.042203      7.197956
  C      -2.171928     -2.590871      7.956822
  C      -3.458935     -2.964005      7.599273
  C      -3.708424     -3.776102      6.474579
  C      -5.050656     -4.249506      6.160835
  O      -5.390977     -4.615868      4.969032
  C      -6.080752     -4.450255      7.171796
  F      -7.299050     -4.655940      6.587830
  S      -5.956025     -4.618103      8.797976
  H      -0.729882     -3.303519      0.484122
  H       1.056056     -1.718992      0.879137
  H       0.883799     -0.065531      2.770581
  H      -1.151422     -0.024218      4.154488
  H      -7.494560     -7.390413      4.090707
  H      -9.808835     -6.968338      4.734827
  H     -10.899967     -4.776724      4.202455
  H      -9.644529     -3.061321      2.964000
  H      -0.447723     -4.096304      5.444359
  H      -0.067975     -2.754319      7.468001
  H      -2.013002     -1.942099      8.818376
  H      -4.304923     -2.613392      8.185098
  N      -4.336439     -4.372778      0.090548
  N      -4.711848     -5.007379     -0.966067
  H      -3.871904     -5.429918     -1.399046
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341818782689
  N      -3.008221     -3.572211      1.856002
  C      -2.969926     -4.343469      0.631797
  C      -2.495569     -5.751674      0.994603
  N      -3.271642     -6.239101      2.158773
  C      -4.312637     -7.220410      1.760357
  C      -5.464937     -7.121524      2.730260
  N      -5.888510     -5.727047      2.738197
  Mo     -4.342303     -4.324964      3.215801
  N      -2.809439     -4.839016      4.454411
  C      -1.720263     -5.662781      3.946857
  C      -2.363809     -6.803408      3.187961
  H      -1.113541     -6.067253      4.770646
  H      -1.045820     -5.081930      3.290876
  H      -2.970785     -7.399041      3.882996
  H      -1.617104     -7.464588      2.717092
  H      -6.281964     -7.772634      2.380947
  H      -5.175434     -7.477625      3.738198
  H      -4.671877     -6.951957      0.759216
  H      -3.883701     -8.235525      1.722185
  H      -2.319069     -3.934645     -0.161761
  H      -5.041103     -3.822302      0.613439
  H      -1.430604     -5.682016      1.248399
  H      -2.595363     -6.450046      0.148423
  C      -2.041402     -2.603981      2.075843
  C      -0.865786     -2.574498      1.280278
  C       0.164768     -1.679626      1.507587
  C       0.067773     -0.757295      2.557898
  C      -1.070489     -0.741141      3.340646
  C      -2.155203     -1.629657      3.138188
  C      -3.331760     -1.563691      3.976793
  O      -4.202356     -2.538514      3.971269
  C      -3.711295     -0.481815      4.869198
  F      -4.907812     -0.768372      5.474812
  S      -3.022929      0.959319      5.249774
  C      -7.183724     -5.477906      3.107734
  C      -7.957734     -6.452202      3.793632
  C      -9.263694     -6.208435      4.171325
  C      -9.879068     -4.978584      3.873614
  C      -9.172756     -4.017900      3.178463
  C      -7.831325     -4.227764      2.772304
  C      -7.091353     -3.238878      2.036439
  O      -5.800256     -3.207291      2.097380
  C      -7.675112     -2.260621      1.124725
  F      -9.025156     -2.390349      0.951457
  S      -6.857168     -1.142040      0.253418
  C      -2.600783     -4.169533      5.653378
  C      -1.297158     -3.822477      6.068810
  C      -1.084615     -3.049124      7.202298
  C      -2.171219     -2.598191      7.961432
  C      -3.458295     -2.969431      7.602386
  C      -3.708043     -3.778383      6.475482
  C      -5.050539     -4.249681      6.160872
  O      -5.390501     -4.616155      4.969014
  C      -6.081609     -4.446661      7.171702
  F      -7.304345     -4.630336      6.589627
  S      -5.960823     -4.592482      8.800302
  H      -0.729938     -3.302373      0.482975
  H       1.053774     -1.714843      0.875607
  H       0.880187     -0.060129      2.765629
  H      -1.153910     -0.021518      4.151544
  H      -7.494102     -7.391788      4.088549
  H      -9.808326     -6.969271      4.733438
  H     -10.898345     -4.776500      4.203217
  H      -9.641845     -3.060457      2.966349
  H      -0.446875     -4.101648      5.447874
  H      -0.067122     -2.762975      7.473623
  H      -2.012164     -1.951356      8.824397
  H      -4.304314     -2.619528      8.188742
  N      -4.335820     -4.374099      0.088885
  N      -4.709134     -5.007833     -0.969664
  H      -3.867491     -5.425229     -1.404487
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341859934636
  N      -3.009895     -3.571670      1.854375
  C      -2.971621     -4.341675      0.630365
  C      -2.495408     -5.749784      0.993891
  N      -3.270296     -6.238268      2.158169
  C      -4.310690     -7.220227      1.759581
  C      -5.463636     -7.122091      2.728615
  N      -5.886555     -5.727442      2.737763
  Mo     -4.339946     -4.325754      3.215995
  N      -2.809063     -4.839547      4.454935
  C      -1.719535     -5.663242      3.947829
  C      -2.362358     -6.802929      3.187049
  H      -1.113967     -6.069198      4.771754
  H      -1.043875     -5.081643      3.293797
  H      -2.969685     -7.399169      3.881313
  H      -1.615372     -7.463700      2.716090
  H      -6.280874     -7.772266      2.378141
  H      -5.174587     -7.479609      3.736220
  H      -4.669242     -6.953017      0.757900
  H      -3.881422     -8.235277      1.722546
  H      -2.321534     -3.931074     -0.162628
  H      -5.046378     -3.827898      0.610731
  H      -1.430622     -5.677979      1.248263
  H      -2.593696     -6.449470      0.148697
  C      -2.042418     -2.603432      2.073702
  C      -0.868359     -2.571999      1.276299
  C       0.162451     -1.677480      1.503741
  C       0.067312     -0.757531      2.556212
  C      -1.069631     -0.743108      3.340936
  C      -2.154837     -1.631057      3.138070
  C      -3.330662     -1.565646      3.978017
  O      -4.202868     -2.539510      3.970972
  C      -3.709025     -0.485391      4.872581
  F      -4.910322     -0.768134      5.470721
  S      -3.019239      0.954113      5.257270
  C      -7.181693     -5.478050      3.108176
  C      -7.955256     -6.452810      3.793806
  C      -9.260518     -6.208983      4.173830
  C      -9.875419     -4.978249      3.878807
  C      -9.169652     -4.017217      3.183657
  C      -7.829056     -4.227479      2.774432
  C      -7.090104     -3.238726      2.036886
  O      -5.799347     -3.207758      2.093480
  C      -7.674914     -2.262492      1.122983
  F      -9.026540     -2.386146      0.956546
  S      -6.857188     -1.145804      0.249145
  C      -2.602004     -4.170963      5.654903
  C      -1.298549     -3.825884      6.072512
  C      -1.086382     -3.052706      7.206198
  C      -2.173478     -2.599740      7.963405
  C      -3.460459     -2.969095      7.602312
  C      -3.710077     -3.778390      6.475457
  C      -5.053014     -4.247553      6.159543
  O      -5.391245     -4.615784      4.967727
  C      -6.086663     -4.441465      7.168657
  F      -7.309765     -4.615490      6.584476
  S      -5.971228     -4.581706      8.798116
  H      -0.733381     -3.298233      0.477279
  H       1.050355     -1.710997      0.870129
  H       0.880239     -0.060994      2.764079
  H      -1.151747     -0.025679      4.153851
  H      -7.491123     -7.392712      4.086911
  H      -9.804655     -6.970053      4.736092
  H     -10.894005     -4.775884      4.210382
  H      -9.638160     -3.059101      2.973852
  H      -0.447596     -4.106391      5.453111
  H      -0.068846     -2.768036      7.478904
  H      -2.014887     -1.952687      8.826303
  H      -4.306664     -2.617239      8.187110
  N      -4.337185     -4.376323      0.086639
  N      -4.708010     -5.012531     -0.972264
  H      -3.864739     -5.426955     -1.406907
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341907400506
  N      -3.008750     -3.575551      1.850463
  C      -2.968238     -4.346512      0.627625
  C      -2.488073     -5.753234      0.995795
  N      -3.265001     -6.241813      2.158100
  C      -4.304701     -7.223362      1.756116
  C      -5.461505     -7.125814      2.720362
  N      -5.882194     -5.730517      2.732689
  Mo     -4.333417     -4.330423      3.212643
  N      -2.808747     -4.842376      4.455869
  C      -1.719143     -5.669382      3.953672
  C      -2.360918     -6.807406      3.189710
  H      -1.118665     -6.077708      4.780175
  H      -1.038371     -5.089112      3.303841
  H      -2.971995     -7.402509      3.881735
  H      -1.613235     -7.469482      2.721735
  H      -6.278499     -7.773381      2.364613
  H      -5.176837     -7.487091      3.727948
  H      -4.658811     -6.957291      0.752610
  H      -3.875938     -8.238760      1.721600
  H      -2.319683     -3.934169     -0.165329
  H      -5.050871     -3.860561      0.617095
  H      -1.424446     -5.677162      1.254322
  H      -2.581544     -6.455430      0.152199
  C      -2.043244     -2.603915      2.067694
  C      -0.869815     -2.570377      1.270035
  C       0.157476     -1.671008      1.494195
  C       0.058866     -0.748004      2.543541
  C      -1.077187     -0.736566      3.329656
  C      -2.158521     -1.630281      3.130707
  C      -3.333232     -1.567915      3.972726
  O      -4.204264     -2.543451      3.965619
  C      -3.712689     -0.490415      4.869819
  F      -4.918396     -0.771881      5.460071
  S      -3.022777      0.946993      5.262546
  C      -7.176091     -5.478842      3.105742
  C      -7.951271     -6.455284      3.787474
  C      -9.253211     -6.208425      4.176286
  C      -9.863644     -4.972220      3.894353
  C      -9.157411     -4.010024      3.201894
  C      -7.820260     -4.223725      2.781868
  C      -7.085010     -3.234921      2.041172
  O      -5.793737     -3.213233      2.076600
  C      -7.676901     -2.245506      1.144386
  F      -9.030569     -2.365239      0.988274
  S      -6.867794     -1.110998      0.287009
  C      -2.605805     -4.174405      5.657030
  C      -1.302989     -3.834268      6.080716
  C      -1.092763     -3.061008      7.214700
  C      -2.181495     -2.603317      7.966748
  C      -3.468027     -2.968312      7.600131
  C      -3.716139     -3.777324      6.472575
  C      -5.059160     -4.242921      6.153062
  O      -5.392952     -4.616409      4.961724
  C      -6.098235     -4.427606      7.158789
  F      -7.319781     -4.596413      6.570122
  S      -5.991526     -4.556561      8.789678
  H      -0.731856     -3.298800      0.473473
  H       1.045328     -1.702706      0.860426
  H       0.868829     -0.047106      2.748342
  H      -1.161620     -0.017606      4.140990
  H      -7.489573     -7.399035      4.071736
  H      -9.797788     -6.971055      4.736000
  H     -10.879204     -4.767217      4.233496
  H      -9.622566     -3.048266      3.001612
  H      -0.450034     -4.119076      5.466078
  H      -0.075329     -2.780223      7.491758
  H      -2.024382     -1.956257      8.829899
  H      -4.315409     -2.613093      8.181234
  N      -4.332969     -4.390267      0.084013
  N      -4.697200     -5.023398     -0.980439
  H      -3.848903     -5.421478     -1.420717
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341940686683
  N      -3.009331     -3.577331      1.847475
  C      -2.967817     -4.349340      0.625654
  C      -2.482599     -5.754125      0.997224
  N      -3.260742     -6.243100      2.158486
  C      -4.299724     -7.224784      1.754112
  C      -5.459687     -7.127521      2.714384
  N      -5.879430     -5.731989      2.728784
  Mo     -4.328587     -4.333624      3.210466
  N      -2.808494     -4.843990      4.456716
  C      -1.718381     -5.673084      3.958459
  C      -2.358914     -6.809697      3.191434
  H      -1.122258     -6.083503      4.787129
  H      -1.033111     -5.093660      3.312671
  H      -2.972250     -7.404812      3.881518
  H      -1.610562     -7.471979      2.724868
  H      -6.275914     -7.773681      2.354293
  H      -5.178790     -7.491329      3.722174
  H      -4.650279     -6.960335      0.748991
  H      -3.870994     -8.240305      1.722205
  H      -2.321552     -3.934815     -0.167958
  H      -5.055412     -3.878605      0.616504
  H      -1.420018     -5.672971      1.258787
  H      -2.571094     -6.459018      0.155401
  C      -2.044413     -2.604438      2.063338
  C      -0.872701     -2.569173      1.263704
  C       0.153727     -1.668441      1.486609
  C       0.055568     -0.745944      2.536388
  C      -1.079129     -0.736323      3.324562
  C      -2.159560     -1.631600      3.127010
  C      -3.333336     -1.570394      3.970556
  O      -4.205321     -2.545568      3.962431
  C      -3.711999     -0.494872      4.870200
  F      -4.919587     -0.775302      5.457238
  S      -3.018039      0.938174      5.272154
  C      -7.172646     -5.479710      3.103109
  C      -7.949340     -6.458841      3.779623
  C      -9.249174     -6.210758      4.174119
  C      -9.856426     -4.970334      3.903469
  C      -9.149713     -4.005962      3.215008
  C      -7.814790     -4.221219      2.787764
  C      -7.082094     -3.231260      2.046644
  O      -5.790829     -3.214557      2.067021
  C      -7.679431     -2.232289      1.162455
  F      -9.034361     -2.349085      1.013952
  S      -6.875802     -1.086498      0.316065
  C      -2.608763     -4.175565      5.658364
  C      -1.306634     -3.837845      6.085960
  C      -1.097971     -3.062674      7.218948
  C      -2.188060     -2.600275      7.966109
  C      -3.474122     -2.963146      7.595912
  C      -3.720931     -3.774724      6.469767
  C      -5.064034     -4.238564      6.148132
  O      -5.394809     -4.617051      4.957472
  C      -6.106883     -4.417353      7.151435
  F      -7.326422     -4.586559      6.558857
  S      -6.006273     -4.544528      8.782788
  H      -0.734550     -3.296979      0.466582
  H       1.040702     -1.698502      0.851532
  H       0.865056     -0.044083      2.739781
  H      -1.163216     -0.018021      4.136487
  H      -7.489365     -7.405716      4.056048
  H      -9.794529     -6.975599      4.730049
  H     -10.869985     -4.764391      4.247982
  H      -9.612410     -3.041345      3.023110
  H      -0.452089     -4.126055      5.475136
  H      -0.080669     -2.783926      7.498503
  H      -2.032517     -1.951284      8.828098
  H      -4.322405     -2.603995      8.173173
  N      -4.332231     -4.401351      0.083739
  N      -4.691788     -5.034790     -0.982993
  H      -3.840582     -5.426093     -1.423732
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.341975738116
  N      -3.007873     -3.581634      1.843505
  C      -2.964404     -4.356998      0.623369
  C      -2.473198     -5.758532      1.000903
  N      -3.254915     -6.246646      2.160120
  C      -4.293540     -7.227474      1.751100
  C      -5.458211     -7.129986      2.705338
  N      -5.876912     -5.734169      2.722159
  Mo     -4.322588     -4.339171      3.206531
  N      -2.808723     -4.847509      4.457939
  C      -1.718182     -5.680701      3.966720
  C      -2.357437     -6.815338      3.195750
  H      -1.129378     -6.093536      4.799517
  H      -1.025418     -5.103935      3.326620
  H      -2.974575     -7.409948      3.882924
  H      -1.608394     -7.478425      2.731502
  H      -6.272742     -7.774811      2.338927
  H      -5.183357     -7.496651      3.713792
  H      -4.638454     -6.963808      0.743876
  H      -3.865430     -8.243343      1.721967
  H      -2.320133     -3.941589     -0.171518
  H      -5.057343     -3.904654      0.616816
  H      -1.412231     -5.670914      1.266979
  H      -2.554982     -6.467135      0.161532
  C      -2.045478     -2.605495      2.057356
  C      -0.874692     -2.568561      1.256748
  C       0.148686     -1.663423      1.476580
  C       0.047644     -0.738094      2.523552
  C      -1.086160     -0.730860      3.313112
  C      -2.162923     -1.631473      3.119525
  C      -3.335502     -1.572877      3.964844
  O      -4.206714     -2.549216      3.955815
  C      -3.714153     -0.500440      4.867952
  F      -4.924267     -0.780004      5.450310
  S      -3.014527      0.925929      5.284232
  C      -7.168801     -5.480673      3.098122
  C      -7.948563     -6.463167      3.767110
  C      -9.244436     -6.211543      4.171276
  C      -9.845460     -4.964003      3.919037
  C      -9.137579     -3.996963      3.236253
  C      -7.806922     -4.216171      2.796464
  C      -7.077251     -3.225284      2.054630
  O      -5.785973     -3.217565      2.052445
  C      -7.681646     -2.209409      1.192178
  F      -9.036726     -2.328224      1.046057
  S      -6.885478     -1.044411      0.366971
  C      -2.613102     -4.177169      5.659262
  C      -1.312117     -3.841919      6.091872
  C      -1.106132     -3.063766      7.223352
  C      -2.198247     -2.596021      7.964144
  C      -3.483490     -2.957292      7.589529
  C      -3.727727     -3.771978      6.465044
  C      -5.070271     -4.235325      6.140826
  O      -5.398119     -4.619682      4.951109
  C      -6.116191     -4.408240      7.142179
  F      -7.333277     -4.583687      6.546374
  S      -6.020093     -4.532086      8.773984
  H      -0.733608     -3.297550      0.461286
  H       1.035506     -1.692006      0.841213
  H       0.854517     -0.032231      2.723503
  H      -1.172551     -0.010419      4.123000
  H      -7.492697     -7.415412      4.031316
  H      -9.791651     -6.979197      4.721514
  H     -10.855132     -4.755580      4.273308
  H      -9.595609     -3.027513      3.058364
  H      -0.455360     -4.134579      5.486262
  H      -0.089174     -2.787106      7.506165
  H      -2.045243     -1.944469      8.824608
  H      -4.333359     -2.594214      8.162006
  N      -4.327749     -4.417064      0.082635
  N      -4.680082     -5.047068     -0.989013
  H      -3.824515     -5.428005     -1.430345
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342002915581
  N      -3.006731     -3.584724      1.841527
  C      -2.962282     -4.363355      0.622948
  C      -2.466347     -5.761822      1.004996
  N      -3.251335     -6.249100      2.162694
  C      -4.289808     -7.229204      1.749986
  C      -5.457712     -7.131225      2.699978
  N      -5.876024     -5.735259      2.717892
  Mo     -4.318444     -4.343696      3.204634
  N      -2.808729     -4.850844      4.459604
  C      -1.718086     -5.687623      3.974004
  C      -2.356845     -6.820358      3.199850
  H      -1.135532     -6.102269      4.810371
  H      -1.019004     -5.113545      3.338393
  H      -2.976505     -7.415123      3.884613
  H      -1.607575     -7.483694      2.736393
  H      -6.270635     -7.775710      2.329239
  H      -5.187361     -7.499059      3.709207
  H      -4.630753     -6.965699      0.741436
  H      -3.862034     -8.245223      1.722522
  H      -2.319310     -3.948154     -0.173399
  H      -5.057469     -3.915998      0.613544
  H      -1.406811     -5.668948      1.274776
  H      -2.542342     -6.473202      0.167394
  C      -2.046424     -2.606435      2.053632
  C      -0.877235     -2.567735      1.250729
  C       0.144321     -1.659757      1.467839
  C       0.042397     -0.733056      2.513522
  C      -1.089964     -0.727788      3.305187
  C      -2.164331     -1.632070      3.115369
  C      -3.335563     -1.575839      3.962682
  O      -4.206806     -2.552342      3.951691
  C      -3.713387     -0.506747      4.870073
  F      -4.926881     -0.784436      5.446229
  S      -3.006517      0.911255      5.302825
  C      -7.167156     -5.481499      3.093748
  C      -7.950182     -6.467057      3.755249
  C      -9.243885     -6.213370      4.164292
  C      -9.840378     -4.960959      3.925049
  C      -9.130735     -3.991449      3.248146
  C      -7.802352     -4.212726      2.801930
  C      -7.074005     -3.220547      2.061575
  O      -5.782963     -3.218187      2.044743
  C      -7.683394     -2.191747      1.216465
  F      -9.037761     -2.314450      1.068846
  S      -6.891981     -1.012508      0.408119
  C      -2.615322     -4.177648      5.659817
  C      -1.315195     -3.842281      6.094487
  C      -1.111255     -3.059908      7.223527
  C      -2.204788     -2.588111      7.959540
  C      -3.489403     -2.950106      7.583257
  C      -3.731536     -3.769296      6.461638
  C      -5.073455     -4.234185      6.136731
  O      -5.400382     -4.622645      4.947960
  C      -6.119927     -4.404976      7.137899
  F      -7.336022     -4.585648      6.541486
  S      -6.024682     -4.526998      8.769909
  H      -0.735275     -3.296640      0.455395
  H       1.030233     -1.687008      0.831138
  H       0.847620     -0.024475      2.710530
  H      -1.177143     -0.006098      4.113944
  H      -7.498046     -7.423439      4.010552
  H      -9.793390     -6.983567      4.708700
  H     -10.847914     -4.751495      4.284714
  H      -9.585548     -3.018758      3.079712
  H      -0.457070     -4.138053      5.492318
  H      -0.094639     -2.783187      7.507476
  H      -2.053765     -1.932953      8.817600
  H      -4.340416     -2.583895      8.152002
  N      -4.324911     -4.427372      0.082983
  N      -4.671907     -5.054338     -0.992147
  H      -3.813818     -5.432043     -1.431279
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342028794727
  N      -3.004517     -3.588108      1.840087
  C      -2.959054     -4.370532      0.623310
  C      -2.460448     -5.766170      1.010054
  N      -3.249185     -6.251943      2.166135
  C      -4.287765     -7.230986      1.749657
  C      -5.458198     -7.132279      2.696278
  N      -5.875837     -5.735951      2.714540
  Mo     -4.315034     -4.348294      3.203385
  N      -2.809006     -4.854569      4.461654
  C      -1.718680     -5.695358      3.981566
  C      -2.357607     -6.826159      3.204808
  H      -1.142297     -6.111259      4.821644
  H      -1.013621     -5.124512      3.349653
  H      -2.979643     -7.420981      3.887308
  H      -1.608479     -7.489892      2.741761
  H      -6.269883     -7.776586      2.322432
  H      -5.191525     -7.500375      3.706334
  H      -4.625429     -6.966563      0.740282
  H      -3.860428     -8.247144      1.722773
  H      -2.316036     -3.957541     -0.174439
  H      -5.054923     -3.922562      0.610125
  H      -1.402295     -5.669332      1.283575
  H      -2.531418     -6.479826      0.173872
  C      -2.047388     -2.606602      2.050033
  C      -0.879639     -2.565058      1.244805
  C       0.138834     -1.652652      1.458029
  C       0.034646     -0.723509      2.501324
  C      -1.095965     -0.721418      3.295436
  C      -2.166392     -1.631396      3.111083
  C      -3.335712     -1.579102      3.961186
  O      -4.206407     -2.556151      3.947099
  C      -3.712258     -0.515143      4.875128
  F      -4.932211     -0.788733      5.439634
  S      -2.995733      0.890750      5.331184
  C      -7.166156     -5.481286      3.090087
  C      -7.952289     -6.468085      3.746838
  C      -9.243787     -6.211332      4.160326
  C      -9.835773     -4.954828      3.930928
  C      -9.124330     -3.984528      3.257438
  C      -7.798315     -4.208802      2.805300
  C      -7.070427     -3.216930      2.064683
  O      -5.779669     -3.219635      2.036714
  C      -7.682982     -2.179401      1.231495
  F      -9.036040     -2.307022      1.078820
  S      -6.894344     -0.988851      0.437678
  C      -2.617021     -4.178424      5.660521
  C      -1.317579     -3.842562      6.096331
  C      -1.115558     -3.056746      7.223433
  C      -2.210247     -2.582606      7.956076
  C      -3.494354     -2.945933      7.579064
  C      -3.734407     -3.768293      6.459439
  C      -5.075493     -4.235487      6.134085
  O      -5.402343     -4.626001      4.945906
  C      -6.121077     -4.406724      7.135943
  F      -7.337020     -4.592533      6.540582
  S      -6.024302     -4.526285      8.768134
  H      -0.736202     -3.294510      0.450325
  H       1.023670     -1.678112      0.819755
  H       0.836811     -0.010410      2.694522
  H      -1.184933      0.002226      4.102397
  H      -7.504195     -7.427963      3.995871
  H      -9.795338     -6.982635      4.701132
  H     -10.841113     -4.743423      4.295539
  H      -9.575944     -3.009117      3.096249
  H      -0.458527     -4.140662      5.496607
  H      -0.099338     -2.779358      7.508126
  H      -2.060785     -1.924671      8.812249
  H      -4.346401     -2.578142      8.145274
  N      -4.320744     -4.434859      0.082178
  N      -4.662528     -5.056677     -0.997225
  H      -3.802201     -5.431867     -1.434123
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342057957771
  N      -3.001881     -3.591290      1.839759
  C      -2.955753     -4.377765      0.625222
  C      -2.455882     -5.770763      1.016476
  N      -3.248473     -6.254880      2.171038
  C      -4.287268     -7.232813      1.751078
  C      -5.459592     -7.133179      2.695176
  N      -5.875873     -5.736175      2.712971
  Mo     -4.311662     -4.353088      3.203589
  N      -2.808961     -4.858612      4.464587
  C      -1.719424     -5.703779      3.989553
  C      -2.359326     -6.832547      3.210775
  H      -1.148870     -6.120514      4.833208
  H      -1.008995     -5.136518      3.360419
  H      -2.983429     -7.427478      3.891207
  H      -1.610825     -7.496709      2.747410
  H      -6.270742     -7.777052      2.319402
  H      -5.195823     -7.500809      3.706086
  H      -4.622469     -6.966867      0.741324
  H      -3.860347     -8.249054      1.724016
  H      -2.312277     -3.968357     -0.174297
  H      -5.050149     -3.921050      0.606076
  H      -1.399167     -5.670633      1.294097
  H      -2.521819     -6.486323      0.181427
  C      -2.048764     -2.605856      2.046562
  C      -0.884148     -2.558990      1.236544
  C       0.130443     -1.641104      1.444197
  C       0.024901     -0.710322      2.485906
  C      -1.102080     -0.713664      3.285008
  C      -2.167643     -1.630737      3.108271
  C      -3.333515     -1.584482      3.963353
  O      -4.204726     -2.560997      3.943715
  C      -3.706296     -0.528997      4.888755
  F      -4.936307     -0.795092      5.435086
  S      -2.974658      0.857174      5.379857
  C      -7.165563     -5.479959      3.087370
  C      -7.955051     -6.466549      3.740898
  C      -9.245358     -6.206730      4.155880
  C      -9.833615     -4.947530      3.931196
  C      -9.119694     -3.977819      3.259711
  C      -7.794871     -4.204940      2.805526
  C      -7.066479     -3.214408      2.063943
  O      -5.776040     -3.220595      2.029750
  C      -7.681172     -2.172842      1.237033
  F      -9.032985     -2.304633      1.080126
  S      -6.894052     -0.975188      0.452279
  C      -2.617618     -4.179374      5.662017
  C      -1.318681     -3.841645      6.097452
  C      -1.118479     -3.052125      7.222421
  C      -2.214098     -2.576839      7.952776
  C      -3.497769     -2.942578      7.576378
  C      -3.735838     -3.768270      6.458906
  C      -5.075981     -4.238692      6.133650
  O      -5.403131     -4.629837      4.945841
  C      -6.119816     -4.412369      7.136734
  F      -7.336437     -4.600738      6.543429
  S      -6.020329     -4.529806      8.769085
  H      -0.740720     -3.288345      0.442027
  H       1.012657     -1.663198      0.802175
  H       0.823114      0.008534      2.674140
  H      -1.191861      0.010808      4.091287
  H      -7.510982     -7.429010      3.987121
  H      -9.799016     -6.978075      4.694493
  H     -10.837834     -4.734036      4.297638
  H      -9.568757     -3.000681      3.101379
  H      -0.459187     -4.141165      5.499060
  H      -0.102778     -2.772737      7.506994
  H      -2.065766     -1.915943      8.806852
  H      -4.350658     -2.573961      8.140779
  N      -4.316874     -4.440211      0.082592
  N      -4.654408     -5.055651     -1.001366
  H      -3.792886     -5.431951     -1.434995
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342087754230
  N      -2.998473     -3.594831      1.839650
  C      -2.951091     -4.385303      0.627613
  C      -2.451935     -5.776480      1.023428
  N      -3.248382     -6.258594      2.176492
  C      -4.287499     -7.235249      1.753296
  C      -5.461598     -7.134607      2.695101
  N      -5.875389     -5.736573      2.712246
  Mo     -4.308235     -4.357871      3.203943
  N      -2.808968     -4.862530      4.467753
  C      -1.720462     -5.711899      3.997231
  C      -2.361753     -6.839165      3.217540
  H      -1.154558     -6.128853      4.843890
  H      -1.005970     -5.148065      3.369607
  H      -2.988131     -7.433341      3.896469
  H      -1.614199     -7.504443      2.754328
  H      -6.273159     -7.777098      2.317946
  H      -5.200306     -7.502070      3.706661
  H      -4.620467     -6.967515      0.743305
  H      -3.861298     -8.251716      1.725783
  H      -2.306543     -3.980207     -0.173339
  H      -5.043185     -3.920077      0.603455
  H      -1.396523     -5.674342      1.305260
  H      -2.513661     -6.493749      0.189494
  C      -2.050509     -2.603957      2.042177
  C      -0.889928     -2.549641      1.226388
  C       0.118736     -1.623799      1.426397
  C       0.010790     -0.690654      2.465729
  C      -1.111163     -0.701928      3.271601
  C      -2.169661     -1.628944      3.104776
  C      -3.330547     -1.590899      3.966822
  O      -4.202726     -2.566483      3.940204
  C      -3.697492     -0.546917      4.907694
  F      -4.939360     -0.802879      5.432254
  S      -2.947267      0.813247      5.441395
  C      -7.164395     -5.477295      3.085781
  C      -7.956761     -6.461676      3.739178
  C      -9.245813     -6.197924      4.155503
  C      -9.830330     -4.936656      3.932141
  C      -9.113993     -3.969361      3.259838
  C      -7.790512     -4.200438      2.803660
  C      -7.061365     -3.212834      2.058664
  O      -5.771271     -3.222904      2.020494
  C      -7.676591     -2.170773      1.232768
  F      -9.027870     -2.303996      1.073619
  S      -6.889857     -0.969560      0.452679
  C      -2.618494     -4.181300      5.664337
  C      -1.319947     -3.842161      6.099633
  C      -1.121455     -3.050663      7.223574
  C      -2.217900     -2.575690      7.952817
  C      -3.501148     -2.943253      7.576749
  C      -3.737458     -3.770159      6.459884
  C      -5.076708     -4.242842      6.133872
  O      -5.403218     -4.633416      4.945930
  C      -6.119652     -4.418946      7.137385
  F      -7.336783     -4.607388      6.545235
  S      -6.018654     -4.534836      8.769898
  H      -0.746003     -3.279683      0.432639
  H       0.997521     -1.640970      0.779543
  H       0.803124      0.036395      2.647273
  H      -1.202186      0.023017      4.077490
  H      -7.516237     -7.425817      3.985297
  H      -9.800995     -6.967794      4.694657
  H     -10.833368     -4.719902      4.299862
  H      -9.560307     -2.990863      3.101974
  H      -0.460191     -4.142284      5.501908
  H      -0.106342     -2.769401      7.508393
  H      -2.070284     -1.913314      8.805852
  H      -4.354748     -2.574873      8.140239
  N      -4.311582     -4.446002      0.082748
  N      -4.645326     -5.054013     -1.006418
  H      -3.782803     -5.431400     -1.437251
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342128528787
  N      -2.993187     -3.600263      1.840491
  C      -2.943769     -4.395965      0.632076
  C      -2.447311     -5.785661      1.034042
  N      -3.248669     -6.264560      2.185448
  C      -4.288506     -7.239287      1.758483
  C      -5.465099     -7.136695      2.697060
  N      -5.873936     -5.736919      2.713161
  Mo     -4.303015     -4.364338      3.205739
  N      -2.808557     -4.868214      4.473329
  C      -1.721664     -5.722733      4.008033
  C      -2.365389     -6.848498      3.228260
  H      -1.160468     -6.139655      4.857789
  H      -1.003102     -5.163138      3.381239
  H      -2.995042     -7.440515      3.905989
  H      -1.619649     -7.516188      2.765702
  H      -6.278232     -7.776058      2.318154
  H      -5.207212     -7.504622      3.709300
  H      -4.618347     -6.969541      0.748048
  H      -3.863805     -8.256328      1.730816
  H      -2.297307     -3.996908     -0.170292
  H      -5.032313     -3.919552      0.600152
  H      -1.393392     -5.682031      1.321138
  H      -2.504535     -6.505516      0.202073
  C      -2.053667     -2.600055      2.035069
  C      -0.900957     -2.532746      1.208743
  C       0.096659     -1.592490      1.394475
  C      -0.015274     -0.654907      2.429317
  C      -1.127448     -0.680395      3.247998
  C      -2.172838     -1.625312      3.099193
  C      -3.323691     -1.601449      3.974775
  O      -4.198804     -2.574449      3.936887
  C      -3.677721     -0.578856      4.943983
  F      -4.936094     -0.817275      5.437633
  S      -2.895609      0.733385      5.546987
  C      -7.162318     -5.471888      3.084544
  C      -7.959017     -6.451934      3.738733
  C      -9.247116     -6.182502      4.154480
  C      -9.826440     -4.919106      3.928987
  C      -9.105975     -3.956347      3.254620
  C      -7.783447     -4.193356      2.798590
  C      -7.052426     -3.211022      2.047972
  O      -5.762807     -3.226192      2.007109
  C      -7.666844     -2.171195      1.218962
  F      -9.018691     -2.301920      1.061808
  S      -6.879246     -0.971121      0.437443
  C      -2.619600     -4.185256      5.669313
  C      -1.321508     -3.844273      6.104599
  C      -1.125082     -3.051282      7.227842
  C      -2.222561     -2.577711      7.956498
  C      -3.505172     -2.947291      7.580563
  C      -3.739501     -3.774455      6.463528
  C      -5.077702     -4.248992      6.135816
  O      -5.402245     -4.638187      4.947303
  C      -6.120826     -4.427442      7.138821
  F      -7.338102     -4.613602      6.546574
  S      -6.019830     -4.543213      8.771452
  H      -0.755796     -3.264428      0.416798
  H       0.968940     -1.600616      0.738707
  H       0.766181      0.086901      2.597927
  H      -1.220373      0.045355      4.053108
  H      -7.522752     -7.417507      3.987085
  H      -9.804856     -6.949334      4.695292
  H     -10.828652     -4.697345      4.295936
  H      -9.548368     -2.976452      3.094140
  H      -0.461503     -4.144379      5.507214
  H      -0.110801     -2.767443      7.513052
  H      -2.075652     -1.914218      8.808769
  H      -4.359551     -2.579680      8.143364
  N      -4.303287     -4.455603      0.083601
  N      -4.631861     -5.053647     -1.012739
  H      -3.768077     -5.433992     -1.438667
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342177311088
  N      -2.984425     -3.608733      1.842692
  C      -2.932042     -4.411024      0.638934
  C      -2.440409     -5.799859      1.048454
  N      -3.247990     -6.273810      2.197918
  C      -4.289242     -7.245699      1.767081
  C      -5.469638     -7.139012      2.700570
  N      -5.871094     -5.736907      2.714713
  Mo     -4.296006     -4.371807      3.208222
  N      -2.807633     -4.875539      4.481484
  C      -1.722684     -5.735468      4.021953
  C      -2.369565     -6.860495      3.243694
  H      -1.165388     -6.151734      4.874538
  H      -1.000679     -5.180614      3.394861
  H      -3.003855     -7.447977      3.921031
  H      -1.626304     -7.532553      2.783567
  H      -6.285091     -7.773674      2.318959
  H      -5.217051     -7.507967      3.713792
  H      -4.614258     -6.974695      0.755482
  H      -3.867438     -8.263964      1.740858
  H      -2.283230     -4.019037     -0.164740
  H      -5.016280     -3.924251      0.599569
  H      -1.387907     -5.696383      1.341143
  H      -2.494109     -6.522997      0.219228
  C      -2.057647     -2.594427      2.024603
  C      -0.916234     -2.509757      1.184027
  C       0.062253     -1.545865      1.346457
  C      -0.059233     -0.597598      2.370414
  C      -1.157016     -0.642869      3.207006
  C      -2.179219     -1.617210      3.087431
  C      -3.313629     -1.613590      3.983698
  O      -4.192569     -2.583294      3.934232
  C      -3.646726     -0.620264      4.990307
  F      -4.920145     -0.836015      5.456233
  S      -2.823812      0.627445      5.670331
  C      -7.158891     -5.463236      3.082468
  C      -7.961656     -6.437136      3.737784
  C      -9.248626     -6.159900      4.151962
  C      -9.820387     -4.893541      3.923136
  C      -9.093982     -3.936968      3.246420
  C      -7.772608     -4.182422      2.790884
  C      -7.038131     -3.207073      2.033907
  O      -5.748941     -3.229982      1.990607
  C      -7.648770     -2.168855      1.200297
  F      -9.001892     -2.293391      1.045314
  S      -6.858013     -0.971979      0.416962
  C      -2.621604     -4.192851      5.678020
  C      -1.324101     -3.851937      6.115685
  C      -1.130081     -3.061190      7.240790
  C      -2.228919     -2.590809      7.969715
  C      -3.510656     -2.960176      7.591391
  C      -3.742841     -3.783489      6.471113
  C      -5.079956     -4.257471      6.138917
  O      -5.400378     -4.643676      4.948906
  C      -6.125836     -4.437971      7.139078
  F      -7.342167     -4.618187      6.543600
  S      -6.028489     -4.557648      8.771617
  H      -0.766030     -3.246435      0.397758
  H       0.925602     -1.541508      0.678944
  H       0.703448      0.168056      2.517001
  H      -1.255425      0.087640      4.007268
  H      -7.530533     -7.404238      3.989383
  H      -9.810347     -6.922352      4.694790
  H     -10.821536     -4.664726      4.288642
  H      -9.530495     -2.955009      3.082751
  H      -0.463475     -4.150987      5.518630
  H      -0.116745     -2.776193      7.528151
  H      -2.082897     -1.929028      8.823421
  H      -4.365977     -2.594426      8.153933
  N      -4.290596     -4.471375      0.087253
  N      -4.613788     -5.057874     -1.017420
  H      -3.748801     -5.442425     -1.437386
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342252520719
  N      -2.976972     -3.615213      1.846549
  C      -2.923175     -4.421704      0.645937
  C      -2.437559     -5.811707      1.059263
  N      -3.248075     -6.281187      2.208701
  C      -4.290964     -7.251269      1.778245
  C      -5.473749     -7.138860      2.708261
  N      -5.868596     -5.734922      2.718707
  Mo     -4.292009     -4.374637      3.212017
  N      -2.806357     -4.879633      4.488838
  C      -1.722253     -5.740235      4.030004
  C      -2.371774     -6.867071      3.256322
  H      -1.162471     -6.154417      4.881893
  H      -1.002482     -5.186786      3.399053
  H      -3.008363     -7.449370      3.936027
  H      -1.630746     -7.543437      2.798906
  H      -6.291835     -7.769612      2.325973
  H      -5.224782     -7.507852      3.722436
  H      -4.612874     -6.982029      0.765230
  H      -3.872213     -8.270924      1.755609
  H      -2.273009     -4.034240     -0.158297
  H      -5.002576     -3.922148      0.600071
  H      -1.385009     -5.711913      1.353333
  H      -2.492687     -6.536941      0.232151
  C      -2.061773     -2.588016      2.015463
  C      -0.931338     -2.487766      1.161678
  C       0.028216     -1.502052      1.302532
  C      -0.102356     -0.543961      2.316336
  C      -1.185626     -0.607603      3.169884
  C      -2.184793     -1.608924      3.076876
  C      -3.300871     -1.622927      3.994279
  O      -4.186163     -2.587095      3.937599
  C      -3.605212     -0.656917      5.035894
  F      -4.884187     -0.852311      5.496150
  S      -2.739388      0.532655      5.764140
  C      -7.156922     -5.453939      3.081307
  C      -7.964024     -6.421883      3.739360
  C      -9.252224     -6.139901      4.146665
  C      -9.819861     -4.873625      3.907449
  C      -9.088365     -3.922683      3.228170
  C      -7.765458     -4.173556      2.779547
  C      -7.026063     -3.203935      2.019412
  O      -5.736554     -3.228869      1.984234
  C      -7.629623     -2.173282      1.172170
  F      -8.984774     -2.287822      1.021650
  S      -6.832138     -0.990686      0.373969
  C      -2.622678     -4.200033      5.687096
  C      -1.325570     -3.858456      6.126547
  C      -1.132816     -3.073250      7.255449
  C      -2.232422     -2.610175      7.988381
  C      -3.513236     -2.979560      7.608106
  C      -3.744568     -3.794787      6.481803
  C      -5.081044     -4.265940      6.144675
  O      -5.397230     -4.646929      4.952414
  C      -6.131314     -4.447766      7.140661
  F      -7.346011     -4.619305      6.539860
  S      -6.039871     -4.576269      8.772606
  H      -0.774979     -3.229132      0.381133
  H       0.883161     -1.486135      0.624474
  H       0.641942      0.243227      2.441715
  H      -1.288204      0.126194      3.966533
  H      -7.534545     -7.387812      3.998335
  H      -9.817432     -6.897817      4.692154
  H     -10.822185     -4.640048      4.266722
  H      -9.521410     -2.940618      3.056650
  H      -0.464685     -4.152829      5.527511
  H      -0.120235     -2.786917      7.544083
  H      -2.086876     -1.953256      8.845868
  H      -4.368941     -2.618419      8.173018
  N      -4.282315     -4.484025      0.094500
  N      -4.605384     -5.066137     -1.013096
  H      -3.741941     -5.461008     -1.426758
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342377567091
  N      -2.967069     -3.626007      1.851866
  C      -2.910428     -4.437268      0.654297
  C      -2.430772     -5.828500      1.073200
  N      -3.245820     -6.292236      2.221740
  C      -4.290853     -7.259429      1.790344
  C      -5.478177     -7.138891      2.713669
  N      -5.864150     -5.732704      2.721646
  Mo     -4.285495     -4.379531      3.217505
  N      -2.805845     -4.887786      4.500452
  C      -1.722200     -5.748587      4.042764
  C      -2.373989     -6.877109      3.272961
  H      -1.160045     -6.161693      4.893591
  H      -1.004126     -5.196013      3.409059
  H      -3.014730     -7.452270      3.954960
  H      -1.635182     -7.559371      2.820689
  H      -6.298735     -7.764109      2.327680
  H      -5.236113     -7.509780      3.728915
  H      -4.606171     -6.993813      0.774363
  H      -3.876790     -8.281209      1.774462
  H      -2.257625     -4.053672     -0.148835
  H      -4.989783     -3.939923      0.601726
  H      -1.378247     -5.733109      1.368930
  H      -2.487987     -6.556648      0.248975
  C      -2.068536     -2.580588      2.003206
  C      -0.952204     -2.460724      1.133270
  C      -0.020660     -1.445219      1.245309
  C      -0.167127     -0.472748      2.243409
  C      -1.230492     -0.560619      3.118764
  C      -2.194828     -1.599136      3.062174
  C      -3.285037     -1.636231      4.007973
  O      -4.179592     -2.592746      3.943556
  C      -3.547602     -0.709533      5.095169
  F      -4.831655     -0.874697      5.553385
  S      -2.620850      0.391650      5.884069
  C      -7.152757     -5.442108      3.077932
  C      -7.967124     -6.404008      3.735828
  C      -9.255173     -6.114369      4.137767
  C      -9.814405     -4.845347      3.892839
  C      -9.075742     -3.900172      3.213530
  C      -7.752405     -4.159432      2.769672
  C      -7.007128     -3.197175      2.006027
  O      -5.717361     -3.229328      1.972454
  C      -7.602665     -2.169070      1.150124
  F      -8.960756     -2.268539      1.007693
  S      -6.796865     -1.004976      0.333978
  C      -2.626092     -4.211446      5.700170
  C      -1.329820     -3.868782      6.142615
  C      -1.139031     -3.086306      7.273224
  C      -2.240167     -2.629361      8.008485
  C      -3.519414     -3.000779      7.626400
  C      -3.749497     -3.809138      6.494947
  C      -5.085354     -4.275533      6.150773
  O      -5.394960     -4.652596      4.955944
  C      -6.143619     -4.455336      7.139704
  F      -7.354665     -4.617187      6.529302
  S      -6.063883     -4.595742      8.770802
  H      -0.783501     -3.208155      0.361308
  H       0.823765     -1.414127      0.554703
  H       0.549374      0.343886      2.338549
  H      -1.341506      0.179970      3.907736
  H      -7.541194     -7.370459      3.998557
  H      -9.826579     -6.867438      4.683445
  H     -10.816677     -4.604980      4.247870
  H      -9.502215     -2.916100      3.037710
  H      -0.467915     -4.158843      5.542861
  H      -0.127432     -2.797064      7.562282
  H      -2.096315     -1.974021      8.867301
  H      -4.375865     -2.642476      8.191867
  N      -4.268646     -4.506028      0.100485
  N      -4.586757     -5.084299     -1.010792
  H      -3.721554     -5.481296     -1.418903
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342282909177
  N      -2.962973     -3.633403      1.857727
  C      -2.907952     -4.441551      0.657030
  C      -2.429115     -5.836654      1.071757
  N      -3.239924     -6.297730      2.223216
  C      -4.286826     -7.265537      1.800684
  C      -5.476680     -7.132962      2.718729
  N      -5.860919     -5.727251      2.721716
  Mo     -4.287602     -4.372321      3.221094
  N      -2.807066     -4.887465      4.506838
  C      -1.718886     -5.735099      4.039301
  C      -2.367069     -6.871407      3.276764
  H      -1.141835     -6.145255      4.881681
  H      -1.013275     -5.173716      3.399345
  H      -3.006177     -7.440227      3.965903
  H      -1.626490     -7.557083      2.832264
  H      -6.296282     -7.758634      2.331010
  H      -5.239446     -7.502739      3.735676
  H      -4.597190     -7.014359      0.779565
  H      -3.877459     -8.289542      1.800586
  H      -2.256813     -4.049766     -0.142471
  H      -4.996240     -3.970060      0.610716
  H      -1.373156     -5.750954      1.357303
  H      -2.499599     -6.564035      0.247901
  C      -2.071378     -2.578989      1.998117
  C      -0.959314     -2.455054      1.123213
  C      -0.044678     -1.422414      1.219958
  C      -0.203263     -0.437044      2.204429
  C      -1.258239     -0.534305      3.088037
  C      -2.200920     -1.594752      3.050836
  C      -3.274800     -1.633467      4.012780
  O      -4.180665     -2.581168      3.961110
  C      -3.502536     -0.710076      5.108706
  F      -4.766952     -0.873941      5.615879
  S      -2.532575      0.379860      5.859588
  C      -7.151423     -5.435447      3.072686
  C      -7.968838     -6.399106      3.726190
  C      -9.258466     -6.109801      4.121562
  C      -9.815279     -4.839878      3.875736
  C      -9.074124     -3.892191      3.203355
  C      -7.747918     -4.151286      2.766042
  C      -6.996984     -3.187656      2.011845
  O      -5.705352     -3.219317      1.985421
  C      -7.581885     -2.156080      1.151795
  F      -8.942575     -2.239142      1.015335
  S      -6.764919     -1.018603      0.311895
  C      -2.631229     -4.220856      5.709827
  C      -1.335502     -3.879428      6.156386
  C      -1.143214     -3.106158      7.291866
  C      -2.244535     -2.660886      8.034894
  C      -3.522501     -3.033808      7.651105
  C      -3.755087     -3.826698      6.509340
  C      -5.092132     -4.279815      6.155480
  O      -5.396077     -4.651520      4.956886
  C      -6.163237     -4.452734      7.133358
  F      -7.367584     -4.603880      6.506765
  S      -6.103253     -4.617033      8.761920
  H      -0.775419     -3.206096      0.358325
  H       0.797673     -1.385277      0.527084
  H       0.496888      0.395735      2.277712
  H      -1.377816      0.216253      3.865607
  H      -7.539795     -7.364318      3.987394
  H      -9.835076     -6.862799      4.661828
  H     -10.819155     -4.600389      4.227110
  H      -9.498632     -2.907185      3.029428
  H      -0.472537     -4.159690      5.553353
  H      -0.131448     -2.815684      7.578866
  H      -2.102439     -2.010478      8.897144
  H      -4.378335     -2.681557      8.221090
  N      -4.267929     -4.524019      0.111812
  N      -4.592308     -5.123224     -0.986175
  H      -3.728079     -5.519260     -1.396822
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342536250379
  N      -2.953161     -3.639633      1.858892
  C      -2.897635     -4.456139      0.664169
  C      -2.422217     -5.848079      1.087729
  N      -3.238987     -6.303400      2.237977
  C      -4.287110     -7.269622      1.812753
  C      -5.479811     -7.132193      2.726448
  N      -5.858385     -5.724502      2.723774
  Mo     -4.279379     -4.378126      3.223913
  N      -2.804497     -4.891593      4.515242
  C      -1.718113     -5.746005      4.055185
  C      -2.369382     -6.880815      3.293407
  H      -1.147861     -6.155051      4.902680
  H      -1.006757     -5.190895      3.416020
  H      -3.011562     -7.447577      3.981240
  H      -1.631099     -7.568841      2.848903
  H      -6.300553     -7.755927      2.338122
  H      -5.247331     -7.498543      3.745630
  H      -4.593823     -7.017612      0.790814
  H      -3.879523     -8.294207      1.814063
  H      -2.244030     -4.074294     -0.138364
  H      -4.979380     -3.960676      0.604804
  H      -1.368085     -5.759580      1.379320
  H      -2.486985     -6.579342      0.266862
  C      -2.074034     -2.574468      1.986972
  C      -0.975463     -2.435626      1.096719
  C      -0.081372     -1.383750      1.170431
  C      -0.250606     -0.389725      2.144388
  C      -1.289146     -0.502435      3.045251
  C      -2.204905     -1.586824      3.037738
  C      -3.262950     -1.643491      4.016202
  O      -4.172603     -2.587355      3.954138
  C      -3.473848     -0.746854      5.138148
  F      -4.756592     -0.871198      5.610414
  S      -2.471797      0.258533      5.961252
  C      -7.147994     -5.426140      3.069773
  C      -7.972233     -6.384444      3.722206
  C      -9.260921     -6.087521      4.115003
  C      -9.810455     -4.814750      3.866963
  C      -9.062946     -3.872883      3.193480
  C      -7.737919     -4.139980      2.757568
  C      -6.983075     -3.183135      1.998124
  O      -5.691998     -3.220570      1.969840
  C      -7.566701     -2.153699      1.135006
  F      -8.926766     -2.236605      0.995709
  S      -6.747524     -1.013341      0.300207
  C      -2.631098     -4.223929      5.719030
  C      -1.336500     -3.882980      6.169207
  C      -1.148238     -3.117357      7.311004
  C      -2.251427     -2.680087      8.056013
  C      -3.528391     -3.049782      7.666166
  C      -3.756726     -3.833920      6.517694
  C      -5.091757     -4.288656      6.159277
  O      -5.394306     -4.654903      4.959270
  C      -6.161128     -4.469288      7.137257
  F      -7.366405     -4.620212      6.512575
  S      -6.097345     -4.635698      8.765729
  H      -0.788531     -3.190130      0.336049
  H       0.750290     -1.336701      0.465355
  H       0.428238      0.462069      2.196932
  H      -1.414386      0.252911      3.817311
  H      -7.550373     -7.352158      3.986296
  H      -9.841843     -6.836725      4.655915
  H     -10.813363     -4.568964      4.216654
  H      -9.481978     -2.885996      3.016737
  H      -0.472422     -4.160922      5.566712
  H      -0.137616     -2.828355      7.603455
  H      -2.111180     -2.038740      8.925679
  H      -4.385997     -2.704833      8.238152
  N      -4.256773     -4.532441      0.114437
  N      -4.574363     -5.119254     -0.992370
  H      -3.709684     -5.522443     -1.395216
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342592418266
  N      -2.952282     -3.639964      1.857367
  C      -2.897785     -4.457864      0.663149
  C      -2.420529     -5.847538      1.087568
  N      -3.238361     -6.303316      2.236862
  C      -4.286206     -7.269559      1.810233
  C      -5.478718     -7.133240      2.724426
  N      -5.859746     -5.725751      2.720858
  Mo     -4.279141     -4.379796      3.222226
  N      -2.804813     -4.891874      4.513986
  C      -1.718481     -5.748503      4.056318
  C      -2.369018     -6.882277      3.292557
  H      -1.152009     -6.157232      4.906453
  H      -1.004466     -5.195040      3.418735
  H      -3.010806     -7.451798      3.978343
  H      -1.629710     -7.568285      2.846664
  H      -6.298024     -7.759224      2.336756
  H      -5.245975     -7.497061      3.744346
  H      -4.593285     -7.015450      0.788841
  H      -3.877816     -8.293721      1.809555
  H      -2.244301     -4.078173     -0.141042
  H      -4.978665     -3.958558      0.606889
  H      -1.367192     -5.756333      1.380998
  H      -2.482114     -6.577898      0.265480
  C      -2.072627     -2.576506      1.987318
  C      -0.970475     -2.441689      1.100366
  C      -0.072229     -1.393645      1.177221
  C      -0.240145     -0.400232      2.152017
  C      -1.283222     -0.508059      3.048379
  C      -2.205689     -1.586299      3.035562
  C      -3.268591     -1.640757      4.009317
  O      -4.172894     -2.589194      3.951786
  C      -3.488764     -0.734683      5.122338
  F      -4.772415     -0.862892      5.590881
  S      -2.499909      0.292579      5.934435
  C      -7.148494     -5.429189      3.068756
  C      -7.973267     -6.388293      3.719790
  C      -9.260675     -6.090506      4.116058
  C      -9.809665     -4.816395      3.873348
  C      -9.062226     -3.873855      3.200818
  C      -7.738686     -4.141212      2.761200
  C      -6.984675     -3.182970      2.002860
  O      -5.693848     -3.222791      1.969641
  C      -7.571127     -2.147297      1.149277
  F      -8.929028     -2.238926      1.001551
  S      -6.754586     -0.991322      0.332901
  C      -2.631016     -4.221951      5.717228
  C      -1.336694     -3.881255      6.167499
  C      -1.149545     -3.115597      7.309828
  C      -2.253188     -2.674977      8.051787
  C      -3.530662     -3.041272      7.659509
  C      -3.757334     -3.829994      6.513722
  C      -5.091479     -4.289726      6.156932
  O      -5.395656     -4.655992      4.957430
  C      -6.157243     -4.477260      7.137236
  F      -7.364800     -4.626892      6.516510
  S      -6.089080     -4.643522      8.766025
  H      -0.785296     -3.197266      0.340302
  H       0.761902     -1.350501      0.474832
  H       0.443287      0.447560      2.209474
  H      -1.409854      0.249899      3.817863
  H      -7.554595     -7.358089      3.981229
  H      -9.841178     -6.840719      4.656076
  H     -10.811383     -4.570549      4.226278
  H      -9.481110     -2.886126      3.027742
  H      -0.472384     -4.161213      5.566366
  H      -0.138881     -2.828806      7.604375
  H      -2.113114     -2.036012      8.923512
  H      -4.388752     -2.695117      8.229918
  N      -4.256640     -4.527788      0.112587
  N      -4.574149     -5.111921     -0.995234
  H      -3.709288     -5.510735     -1.401982
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342678223861
  N      -2.939883     -3.650374      1.861030
  C      -2.887107     -4.475363      0.670665
  C      -2.411232     -5.862094      1.101179
  N      -3.232794     -6.312189      2.249860
  C      -4.282554     -7.276944      1.824325
  C      -5.478988     -7.130182      2.731763
  N      -5.856549     -5.721376      2.719286
  Mo     -4.271978     -4.382592      3.226400
  N      -2.803587     -4.896717      4.525412
  C      -1.716111     -5.753451      4.070393
  C      -2.366124     -6.889363      3.309004
  H      -1.150441     -6.159396      4.922348
  H      -1.002284     -5.201259      3.431485
  H      -3.009133     -7.456761      3.995353
  H      -1.626290     -7.576907      2.866276
  H      -6.297213     -7.756930      2.343041
  H      -5.253222     -7.487545      3.755412
  H      -4.583464     -7.028466      0.799672
  H      -3.878281     -8.302627      1.832358
  H      -2.232481     -4.101683     -0.135552
  H      -4.967121     -3.966989      0.607966
  H      -1.358550     -5.771053      1.396438
  H      -2.471465     -6.594180      0.280367
  C      -2.077030     -2.572386      1.973283
  C      -0.986930     -2.424563      1.072261
  C      -0.114620     -1.353662      1.123334
  C      -0.298212     -0.347706      2.083048
  C      -1.324666     -0.470761      2.995787
  C      -2.215434     -1.575879      3.014233
  C      -3.256698     -1.646434      4.008869
  O      -4.165647     -2.590651      3.957970
  C      -3.444071     -0.757118      5.141152
  F      -4.726890     -0.857105      5.617346
  S      -2.411922      0.215157      5.965966
  C      -7.144809     -5.420159      3.061458
  C      -7.978477     -6.376073      3.707123
  C      -9.264898     -6.070902      4.100003
  C      -9.805348     -4.792441      3.859934
  C      -9.050198     -3.852935      3.192291
  C      -7.727227     -4.127373      2.755058
  C      -6.966341     -3.172196      2.000600
  O      -5.675286     -3.219606      1.966568
  C      -7.546608     -2.128990      1.152001
  F      -8.902997     -2.217857      0.994796
  S      -6.721972     -0.970063      0.347291
  C      -2.634018     -4.230124      5.731122
  C      -1.341613     -3.890127      6.187187
  C      -1.158972     -3.135054      7.337377
  C      -2.265245     -2.704431      8.081394
  C      -3.541337     -3.066668      7.680792
  C      -3.763395     -3.843928      6.526396
  C      -5.095525     -4.302202      6.161073
  O      -5.396111     -4.659621      4.958299
  C      -6.164855     -4.498357      7.136240
  F      -7.371165     -4.638410      6.510681
  S      -6.102731     -4.681077      8.763619
  H      -0.791685     -3.185358      0.320051
  H       0.710288     -1.300940      0.410790
  H       0.359823      0.521184      2.114822
  H      -1.463198      0.299024      3.750992
  H      -7.568206     -7.349510      3.968004
  H      -9.852115     -6.818741      4.636087
  H     -10.806220     -4.541534      4.211665
  H      -9.462700     -2.862088      3.021488
  H      -0.475284     -4.163191      5.585818
  H      -0.149458     -2.849558      7.637016
  H      -2.128621     -2.077979      8.962891
  H      -4.401466     -2.727817      8.252455
  N      -4.245661     -4.541643      0.119389
  N      -4.561432     -5.128058     -0.987087
  H      -3.696775     -5.528056     -1.392981
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342729548150
  N      -2.932361     -3.657328      1.864601
  C      -2.882683     -4.485842      0.676003
  C      -2.408233     -5.871113      1.109407
  N      -3.229763     -6.317946      2.258978
  C      -4.281203     -7.281889      1.836122
  C      -5.479362     -7.127164      2.739830
  N      -5.854982     -5.717641      2.719494
  Mo     -4.267031     -4.383609      3.232950
  N      -2.802936     -4.901152      4.535382
  C      -1.714004     -5.755686      4.079429
  C      -2.362803     -6.893230      3.319168
  H      -1.146882     -6.159961      4.931196
  H      -1.002533     -5.201996      3.439136
  H      -3.004663     -7.461178      4.006092
  H      -1.621843     -7.580079      2.877129
  H      -6.296968     -7.755263      2.351902
  H      -5.257332     -7.478377      3.766300
  H      -4.578656     -7.038473      0.809201
  H      -3.880171     -8.308750      1.850954
  H      -2.225820     -4.116257     -0.130351
  H      -4.964477     -3.974245      0.605103
  H      -1.355530     -5.780086      1.404159
  H      -2.468628     -6.604060      0.289256
  C      -2.081963     -2.568604      1.963314
  C      -1.002043     -2.409819      1.050821
  C      -0.146001     -1.325613      1.087594
  C      -0.336417     -0.315441      2.042135
  C      -1.350039     -0.450146      2.966923
  C      -2.220760     -1.571111      3.002914
  C      -3.246949     -1.651631      4.011465
  O      -4.160084     -2.591835      3.968816
  C      -3.408656     -0.771272      5.154745
  F      -4.688492     -0.850790      5.641359
  S      -2.343302      0.162907      5.980312
  C      -7.143458     -5.414486      3.056234
  C      -7.983558     -6.368773      3.696609
  C      -9.270753     -6.059995      4.083597
  C      -9.806572     -4.779552      3.843015
  C      -9.045396     -3.841465      3.180406
  C      -7.721275     -4.119233      2.749182
  C      -6.953677     -3.165316      2.000557
  O      -5.662480     -3.216115      1.971175
  C      -7.527734     -2.118425      1.152491
  F      -8.882878     -2.202109      0.988467
  S      -6.693564     -0.962274      0.352192
  C      -2.634966     -4.237147      5.742491
  C      -1.343794     -3.896466      6.200617
  C      -1.163732     -3.145165      7.353749
  C      -2.271402     -2.721188      8.099329
  C      -3.546622     -3.084769      7.696567
  C      -3.765933     -3.854792      6.537069
  C      -5.097250     -4.310927      6.166499
  O      -5.396923     -4.660806      4.961228
  C      -6.168216     -4.510527      7.139040
  F      -7.373909     -4.648111      6.511393
  S      -6.108450     -4.702474      8.765563
  H      -0.802402     -3.170996      0.300205
  H       0.670847     -1.264681      0.366465
  H       0.305922      0.565457      2.059263
  H      -1.494781      0.325741      3.714280
  H      -7.578964     -7.344345      3.958410
  H      -9.863128     -6.806684      4.615627
  H     -10.808294     -4.526622      4.190805
  H      -9.454297     -2.849124      3.009291
  H      -0.476527     -4.164215      5.598190
  H      -0.155011     -2.857749      7.654169
  H      -2.137110     -2.099993      8.984803
  H      -4.408006     -2.750103      8.268968
  N      -4.239629     -4.546862      0.119494
  N      -4.554242     -5.142500     -0.981278
  H      -3.689080     -5.540941     -1.387572
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342753540778
  N      -2.925871     -3.662548      1.866076
  C      -2.877004     -4.494472      0.679917
  C      -2.403583     -5.878913      1.116780
  N      -3.226086     -6.323492      2.266150
  C      -4.278498     -7.286371      1.843699
  C      -5.479347     -7.126621      2.742792
  N      -5.852447     -5.716411      2.717535
  Mo     -4.262084     -4.385596      3.234800
  N      -2.802205     -4.903826      4.541190
  C      -1.712530     -5.758160      4.086772
  C      -2.360679     -6.897156      3.328077
  H      -1.145051     -6.161012      4.938950
  H      -1.001913     -5.204479      3.445524
  H      -3.003599     -7.463593      4.015275
  H      -1.619284     -7.585030      2.888282
  H      -6.296792     -7.754190      2.353703
  H      -5.261399     -7.475411      3.770975
  H      -4.572276     -7.046018      0.815015
  H      -3.880157     -8.314234      1.863161
  H      -2.220374     -4.127764     -0.127795
  H      -4.958620     -3.984322      0.611520
  H      -1.351183     -5.787257      1.412526
  H      -2.462841     -6.613569      0.298082
  C      -2.085178     -2.565619      1.954650
  C      -1.015267     -2.396219      1.032072
  C      -0.172230     -1.301831      1.058729
  C      -0.366747     -0.290558      2.011644
  C      -1.369475     -0.435533      2.946385
  C      -2.224334     -1.568484      2.994380
  C      -3.239651     -1.656269      4.012375
  O      -4.156120     -2.593247      3.973941
  C      -3.383488     -0.783485      5.164292
  F      -4.661555     -0.847986      5.657245
  S      -2.295267      0.121016      5.992032
  C      -7.140604     -5.409764      3.052076
  C      -7.984477     -6.361821      3.690915
  C      -9.271427     -6.049810      4.075990
  C      -9.803412     -4.767715      3.835344
  C      -9.038452     -3.831407      3.174671
  C      -7.714332     -4.112443      2.745124
  C      -6.943223     -3.159203      1.999343
  O      -5.652228     -3.214792      1.969806
  C      -7.512635     -2.106648      1.154602
  F      -8.867470     -2.186164      0.985811
  S      -6.673706     -0.947820      0.363297
  C      -2.636947     -4.242708      5.749924
  C      -1.346783     -3.902402      6.211056
  C      -1.169205     -3.153208      7.365825
  C      -2.278408     -2.733006      8.111263
  C      -3.552602     -3.097900      7.706411
  C      -3.769550     -3.863758      6.543827
  C      -5.100372     -4.317145      6.167458
  O      -5.396560     -4.662605      4.960201
  C      -6.174676     -4.519958      7.135893
  F      -7.378618     -4.651811      6.503838
  S      -6.120163     -4.720902      8.761447
  H      -0.813824     -3.156632      0.281194
  H       0.637071     -1.232702      0.329863
  H       0.263264      0.599304      2.018843
  H      -1.516772      0.341617      3.691747
  H      -7.583299     -7.338582      3.953417
  H      -9.866524     -6.795280      4.606687
  H     -10.804937     -4.512175      4.181766
  H      -9.444163     -2.837716      3.004092
  H      -0.478343     -4.167908      5.609277
  H      -0.161355     -2.864419      7.667785
  H      -2.146109     -2.112659      8.997521
  H      -4.415059     -2.764948      8.278026
  N      -4.234190     -4.555894      0.124612
  N      -4.551069     -5.154940     -0.974024
  H      -3.686520     -5.553827     -1.381245
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342779805397
  N      -2.923199     -3.663563      1.866008
  C      -2.876460     -4.496889      0.681603
  C      -2.404520     -5.881530      1.119648
  N      -3.225078     -6.325872      2.270158
  C      -4.278154     -7.288184      1.848973
  C      -5.479602     -7.126615      2.746671
  N      -5.852144     -5.716365      2.716853
  Mo     -4.259087     -4.386179      3.236737
  N      -2.801065     -4.904965      4.543567
  C      -1.711069     -5.759029      4.089249
  C      -2.358772     -6.898713      3.331353
  H      -1.142579     -6.161213      4.941025
  H      -1.001813     -5.204734      3.447008
  H      -3.001076     -7.465797      4.018613
  H      -1.617025     -7.585975      2.891129
  H      -6.297264     -7.754480      2.358573
  H      -5.262251     -7.473161      3.775783
  H      -4.571490     -7.048876      0.819910
  H      -3.881179     -8.316614      1.869659
  H      -2.219760     -4.133136     -0.127261
  H      -4.956565     -3.985623      0.615231
  H      -1.351971     -5.788330      1.414859
  H      -2.463006     -6.617735      0.302371
  C      -2.086900     -2.562714      1.949165
  C      -1.026653     -2.383340      1.017447
  C      -0.184777     -1.288294      1.045643
  C      -0.370304     -0.285640      2.009433
  C      -1.366149     -0.437753      2.950303
  C      -2.220922     -1.570781      2.994819
  C      -3.234028     -1.659507      4.014314
  O      -4.152285     -2.594119      3.980404
  C      -3.374304     -0.782758      5.164775
  F      -4.651444     -0.842781      5.660241
  S      -2.280276      0.119326      5.986366
  C      -7.140541     -5.408627      3.050588
  C      -7.984809     -6.359423      3.690111
  C      -9.273521     -6.048318      4.070670
  C      -9.806598     -4.767757      3.824809
  C      -9.040056     -3.832005      3.164836
  C      -7.714071     -4.112235      2.740773
  C      -6.940099     -3.157153      1.999947
  O      -5.649433     -3.212505      1.976734
  C      -7.505202     -2.102050      1.155011
  F      -8.859430     -2.179123      0.980180
  S      -6.662098     -0.940449      0.372114
  C      -2.636576     -4.245652      5.753332
  C      -1.346735     -3.905691      6.215126
  C      -1.170120     -3.154687      7.368808
  C      -2.279868     -2.734814      8.113320
  C      -3.553735     -3.102267      7.709345
  C      -3.769657     -3.868053      6.546703
  C      -5.100848     -4.319627      6.167793
  O      -5.395808     -4.661732      4.959265
  C      -6.175702     -4.523943      7.134924
  F      -7.378928     -4.656075      6.501727
  S      -6.121509     -4.727664      8.760137
  H      -0.832750     -3.137281      0.258166
  H       0.616719     -1.211376      0.308955
  H       0.260012      0.603976      2.019354
  H      -1.507722      0.333861      3.702508
  H      -7.583729     -7.335178      3.956539
  H      -9.868747     -6.793594      4.601479
  H     -10.809803     -4.512666      4.166626
  H      -9.446029     -2.839044      2.990874
  H      -0.477904     -4.171942      5.614243
  H      -0.162735     -2.864551      7.670978
  H      -2.148200     -2.111145      8.997136
  H      -4.416543     -2.769622      8.280609
  N      -4.233745     -4.556071      0.125933
  N      -4.556736     -5.164015     -0.966449
  H      -3.694382     -5.567974     -1.373403
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342798950752
  N      -2.918483     -3.664960      1.866909
  C      -2.872183     -4.501204      0.684941
  C      -2.403947     -5.886219      1.125522
  N      -3.225124     -6.328533      2.276442
  C      -4.279183     -7.289622      1.855070
  C      -5.481250     -7.126020      2.751536
  N      -5.851469     -5.715360      2.718553
  Mo     -4.255725     -4.387196      3.239261
  N      -2.799347     -4.907002      4.547294
  C      -1.710093     -5.762507      4.094167
  C      -2.359330     -6.902134      3.337511
  H      -1.141634     -6.164359      4.946075
  H      -1.000675     -5.209555      3.450869
  H      -3.002411     -7.467832      4.025192
  H      -1.618821     -7.590717      2.897278
  H      -6.299831     -7.752998      2.363968
  H      -5.264836     -7.471645      3.781203
  H      -4.571801     -7.050013      0.825850
  H      -3.883579     -8.318595      1.875965
  H      -2.213567     -4.142665     -0.124492
  H      -4.948873     -3.983286      0.615664
  H      -1.351348     -5.793447      1.421029
  H      -2.462588     -6.624195      0.309950
  C      -2.088762     -2.558494      1.943137
  C      -1.039041     -2.368301      1.001699
  C      -0.204940     -1.267325      1.024641
  C      -0.387401     -0.268758      1.993198
  C      -1.373141     -0.430291      2.942974
  C      -2.220104     -1.569069      2.991822
  C      -3.225678     -1.663701      4.017711
  O      -4.146563     -2.595493      3.983531
  C      -3.356106     -0.794394      5.175477
  F      -4.634120     -0.842933      5.669787
  S      -2.249736      0.083631      6.005903
  C      -7.140084     -5.404915      3.050280
  C      -7.985768     -6.353253      3.691071
  C      -9.276050     -6.041464      4.066204
  C      -9.808811     -4.762230      3.813310
  C      -9.039945     -3.828484      3.152964
  C      -7.712228     -4.109634      2.735081
  C      -6.935053     -3.155345      1.996301
  O      -5.644567     -3.210894      1.979814
  C      -7.495821     -2.100981      1.147580
  F      -8.849783     -2.176712      0.968333
  S      -6.649401     -0.940445      0.366902
  C      -2.635891     -4.248508      5.757902
  C      -1.346392     -3.908748      6.220987
  C      -1.170874     -3.159391      7.375935
  C      -2.281329     -2.740980      8.120324
  C      -3.554848     -3.107638      7.714578
  C      -3.769599     -3.871698      6.550672
  C      -5.100557     -4.322897      6.169679
  O      -5.393868     -4.661659      4.959921
  C      -6.176038     -4.529721      7.135393
  F      -7.378750     -4.660213      6.501003
  S      -6.122511     -4.737426      8.760106
  H      -0.848118     -3.118149      0.237783
  H       0.587855     -1.182047      0.279512
  H       0.236337      0.625509      1.999207
  H      -1.513308      0.338160      3.698639
  H      -7.584936     -7.327771      3.962437
  H      -9.872337     -6.785180      4.597989
  H     -10.813558     -4.506227      4.149886
  H      -9.445371     -2.836246      2.973729
  H      -0.477105     -4.174924      5.620770
  H      -0.163907     -2.869785      7.679984
  H      -2.150111     -2.118434      9.005070
  H      -4.418024     -2.777338      8.286678
  N      -4.229030     -4.557783      0.127037
  N      -4.554984     -5.169060     -0.962657
  H      -3.694358     -5.580710     -1.365610
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342813349634
  N      -2.916559     -3.664233      1.865668
  C      -2.869499     -4.502357      0.685285
  C      -2.402198     -5.887038      1.127876
  N      -3.225164     -6.328779      2.278007
  C      -4.279143     -7.289350      1.854628
  C      -5.481619     -7.126660      2.750751
  N      -5.851287     -5.716018      2.718142
  Mo     -4.253653     -4.388249      3.238626
  N      -2.798171     -4.907890      4.547294
  C      -1.710111     -5.766255      4.096674
  C      -2.360727     -6.904485      3.339193
  H      -1.144202     -6.169111      4.949791
  H      -0.997892     -5.215523      3.454545
  H      -3.005282     -7.469379      4.026151
  H      -1.621297     -7.594116      2.898851
  H      -6.300313     -7.753189      2.362652
  H      -5.265452     -7.473361      3.780163
  H      -4.571618     -7.047998      0.825769
  H      -3.883195     -8.318203      1.873876
  H      -2.209713     -4.147256     -0.124739
  H      -4.944362     -3.983021      0.616550
  H      -1.350049     -5.793576      1.424859
  H      -2.459404     -6.626014      0.313130
  C      -2.088605     -2.556334      1.940254
  C      -1.043525     -2.361982      0.994683
  C      -0.209309     -1.261055      1.017890
  C      -0.386527     -0.266715      1.991544
  C      -1.369350     -0.430809      2.943932
  C      -2.217965     -1.568362      2.990833
  C      -3.223422     -1.663743      4.016853
  O      -4.143399     -2.596147      3.981705
  C      -3.359109     -0.792798      5.173276
  F      -4.638716     -0.843748      5.663079
  S      -2.259591      0.091840      6.005760
  C      -7.139745     -5.404930      3.050599
  C      -7.984897     -6.353170      3.692183
  C      -9.275501     -6.041991      4.066907
  C      -9.809023     -4.763384      3.812752
  C      -9.040416     -3.829553      3.152206
  C      -7.712325     -4.110104      2.735000
  C      -6.934979     -3.154881      1.997589
  O      -5.644855     -3.211140      1.981449
  C      -7.495047     -2.097652      1.151664
  F      -8.848339     -2.177021      0.967044
  S      -6.649790     -0.930583      0.380403
  C      -2.635488     -4.249249      5.758320
  C      -1.345940     -3.912194      6.223331
  C      -1.170516     -3.164114      7.379208
  C      -2.281296     -2.742766      8.121526
  C      -3.555029     -3.105789      7.713162
  C      -3.769498     -3.870093      6.549389
  C      -5.100558     -4.320984      6.167902
  O      -5.392783     -4.660445      4.958051
  C      -6.176656     -4.526528      7.132922
  F      -7.379094     -4.656853      6.497962
  S      -6.124059     -4.732572      8.757943
  H      -0.856679     -3.108142      0.226224
  H       0.579468     -1.172519      0.268893
  H       0.238598      0.626579      1.999406
  H      -1.506801      0.334108      3.703679
  H      -7.583172     -7.327082      3.964401
  H      -9.871086     -6.785809      4.599339
  H     -10.814127     -4.507626      4.148474
  H      -9.446306     -2.837648      2.972184
  H      -0.476317     -4.180668      5.624648
  H      -0.163414     -2.877711      7.685845
  H      -2.149808     -2.121394      9.007156
  H      -4.418343     -2.774630      8.284607
  N      -4.226338     -4.558555      0.127223
  N      -4.554791     -5.171658     -0.960825
  H      -3.695432     -5.587754     -1.361882
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342822986949
  N      -2.914548     -3.663692      1.864645
  C      -2.867894     -4.503936      0.685793
  C      -2.400633     -5.887776      1.130487
  N      -3.224938     -6.328802      2.280196
  C      -4.278604     -7.289657      1.855763
  C      -5.481649     -7.126459      2.750985
  N      -5.851193     -5.715977      2.717337
  Mo     -4.251583     -4.389148      3.238711
  N      -2.797199     -4.908989      4.548302
  C      -1.709687     -5.769121      4.099737
  C      -2.361120     -6.906218      3.341318
  H      -1.146093     -6.172815      4.954000
  H      -0.994937     -5.219990      3.459014
  H      -3.006391     -7.470807      4.027842
  H      -1.622440     -7.596358      2.900573
  H      -6.299796     -7.753546      2.362530
  H      -5.266297     -7.472908      3.780685
  H      -4.570545     -7.048454      0.826730
  H      -3.882043     -8.318216      1.875355
  H      -2.207262     -4.152661     -0.125235
  H      -4.941033     -3.979764      0.616816
  H      -1.348816     -5.793558      1.428191
  H      -2.456709     -6.627706      0.316475
  C      -2.089926     -2.553339      1.936234
  C      -1.050747     -2.353890      0.985104
  C      -0.216327     -1.253107      1.008698
  C      -0.386535     -0.263957      1.988824
  C      -1.364945     -0.431623      2.944999
  C      -2.215504     -1.567915      2.989854
  C      -3.219188     -1.664720      4.017518
  O      -4.139737     -2.596345      3.981758
  C      -3.354152     -0.795671      5.175756
  F      -4.633987     -0.846072      5.664598
  S      -2.255193      0.088075      6.009948
  C      -7.139744     -5.405113      3.049415
  C      -7.984998     -6.353870      3.690539
  C      -9.276226     -6.043538      4.063680
  C      -9.810560     -4.765536      3.808454
  C      -9.041837     -3.831036      3.149061
  C      -7.712903     -4.110558      2.733876
  C      -6.934414     -3.154011      1.999665
  O      -5.644514     -3.209567      1.985909
  C      -7.493411     -2.094152      1.155855
  F      -8.845591     -2.177532      0.964651
  S      -6.648132     -0.921771      0.393508
  C      -2.635284     -4.249880      5.759421
  C      -1.345951     -3.913761      6.225576
  C      -1.170863     -3.165995      7.381799
  C      -2.282055     -2.743016      8.122574
  C      -3.555767     -3.104370      7.712443
  C      -3.769700     -3.869061      6.548894
  C      -5.100825     -4.319403      6.166466
  O      -5.392062     -4.659449      4.956369
  C      -6.178110     -4.523255      7.130212
  F      -7.380142     -4.652712      6.494110
  S      -6.127580     -4.728585      8.755483
  H      -0.868105     -3.095013      0.210857
  H       0.567512     -1.160796      0.254984
  H       0.240222      0.628177      1.998285
  H      -1.498651      0.329510      3.709222
  H      -7.582613     -7.327340      3.963277
  H      -9.871833     -6.787733      4.595587
  H     -10.816361     -4.510534      4.142690
  H      -9.448311     -2.839443      2.968547
  H      -0.475975     -4.182929      5.627709
  H      -0.163770     -2.881023      7.689802
  H      -2.150850     -2.122601      9.008974
  H      -4.419409     -2.772120      8.282787
  N      -4.225342     -4.558922      0.129153
  N      -4.557974     -5.177005     -0.954695
  H      -3.701033     -5.599348     -1.354250
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342828842712
  N      -2.912017     -3.663853      1.864579
  C      -2.865778     -4.505342      0.686450
  C      -2.399325     -5.888907      1.132727
  N      -3.224463     -6.328929      2.282292
  C      -4.277927     -7.290238      1.857668
  C      -5.481431     -7.125918      2.751987
  N      -5.850591     -5.715477      2.717454
  Mo     -4.249912     -4.389225      3.239497
  N      -2.796519     -4.909892      4.550195
  C      -1.709137     -5.770410      4.102312
  C      -2.360976     -6.907020      3.343566
  H      -1.146491     -6.174617      4.956989
  H      -0.993240     -5.221815      3.462358
  H      -3.006588     -7.471057      4.030214
  H      -1.622819     -7.597685      2.902811
  H      -6.299174     -7.753396      2.363229
  H      -5.266914     -7.472038      3.781983
  H      -4.569133     -7.050057      0.828189
  H      -3.881019     -8.318594      1.878607
  H      -2.203793     -4.156946     -0.124680
  H      -4.938435     -3.979429      0.618203
  H      -1.347508     -5.795336      1.430406
  H      -2.455848     -6.629166      0.318980
  C      -2.090921     -2.550851      1.932860
  C      -1.056717     -2.347479      0.976997
  C      -0.224366     -1.245096      0.998560
  C      -0.391487     -0.257819      1.981200
  C      -1.365652     -0.428574      2.940983
  C      -2.214341     -1.566324      2.987597
  C      -3.215383     -1.664506      4.017624
  O      -4.136455     -2.595655      3.982000
  C      -3.348659     -0.796407      5.176752
  F      -4.627880     -0.846694      5.667052
  S      -2.248655      0.086676      6.010378
  C      -7.139256     -5.404588      3.048762
  C      -7.985073     -6.353365      3.689562
  C      -9.276671     -6.043084      4.061180
  C      -9.811146     -4.765391      3.804714
  C      -9.041996     -3.830786      3.146063
  C      -7.712409     -4.110046      2.732839
  C      -6.932537     -3.153215      2.000705
  O      -5.642714     -3.208662      1.989252
  C      -7.490076     -2.092225      1.156989
  F      -8.841558     -2.177596      0.961575
  S      -6.643948     -0.918022      0.398925
  C      -2.635291     -4.251646      5.761759
  C      -1.346032     -3.917533      6.229455
  C      -1.170837     -3.172202      7.387225
  C      -2.282121     -2.749850      8.128208
  C      -3.555885     -3.109034      7.716238
  C      -3.769912     -3.870798      6.550844
  C      -5.101425     -4.318043      6.166165
  O      -5.391496     -4.657642      4.955456
  C      -6.181029     -4.519637      7.127597
  F      -7.382188     -4.646226      6.489078
  S      -6.134542     -4.725959      8.752907
  H      -0.875505     -3.085630      0.199597
  H       0.555450     -1.149942      0.241024
  H       0.234060      0.635175      1.989160
  H      -1.498096      0.331286      3.706720
  H      -7.582449     -7.326574      3.962786
  H      -9.872873     -6.787094      4.592697
  H     -10.817439     -4.510629      4.137659
  H      -9.448605     -2.839374      2.964799
  H      -0.475867     -4.186185      5.631601
  H      -0.163635     -2.888774      7.696261
  H      -2.151058     -2.132010      9.016392
  H      -4.419626     -2.776457      8.286217
  N      -4.223446     -4.559143      0.130575
  N      -4.559607     -5.182094     -0.949209
  H      -3.704424     -5.607338     -1.349364
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342831001704
  N      -2.911502     -3.664104      1.864645
  C      -2.865453     -4.505594      0.686313
  C      -2.398772     -5.888974      1.132943
  N      -3.224144     -6.329056      2.282309
  C      -4.277297     -7.290848      1.857594
  C      -5.481151     -7.126319      2.751333
  N      -5.850379     -5.715890      2.716965
  Mo     -4.249606     -4.389784      3.239518
  N      -2.796752     -4.910680      4.550745
  C      -1.709129     -5.770914      4.102807
  C      -2.360700     -6.907334      3.343632
  H      -1.146822     -6.175418      4.957586
  H      -0.992926     -5.222058      3.463423
  H      -3.006339     -7.471468      4.030169
  H      -1.622511     -7.597879      2.902769
  H      -6.298531     -7.753932      2.362008
  H      -5.267219     -7.472516      3.781420
  H      -4.567941     -7.051420      0.827784
  H      -3.880053     -8.319028      1.879516
  H      -2.203221     -4.157542     -0.124720
  H      -4.938414     -3.980000      0.619598
  H      -1.347019     -5.795497      1.430785
  H      -2.455208     -6.629002      0.318946
  C      -2.091489     -2.550353      1.932396
  C      -1.058604     -2.345685      0.975265
  C      -0.226370     -1.243236      0.996984
  C      -0.392205     -0.256959      1.980958
  C      -1.365223     -0.428762      2.941613
  C      -2.213793     -1.566681      2.988098
  C      -3.214126     -1.665468      4.018681
  O      -4.135740     -2.596058      3.982202
  C      -3.345577     -0.798862      5.178910
  F      -4.624315     -0.848634      5.670658
  S      -2.243838      0.082477      6.012196
  C      -7.139059     -5.405361      3.048063
  C      -7.985222     -6.354512      3.688072
  C      -9.276696     -6.044180      4.059858
  C      -9.810958     -4.766160      3.804424
  C      -9.041676     -3.831218      3.146480
  C      -7.712150     -4.110431      2.733059
  C      -6.932037     -3.153286      2.001702
  O      -5.642213     -3.208734      1.990152
  C      -7.489552     -2.091476      1.158750
  F      -8.840807     -2.177303      0.962420
  S      -6.643305     -0.916309      0.402385
  C      -2.635547     -4.252163      5.762032
  C      -1.346341     -3.917739      6.229600
  C      -1.171117     -3.171627      7.386856
  C      -2.282390     -2.749190      8.127746
  C      -3.556133     -3.108693      7.715941
  C      -3.770291     -3.870812      6.550773
  C      -5.102017     -4.316767      6.165469
  O      -5.391593     -4.657355      4.954789
  C      -6.183084     -4.515688      7.125821
  F      -7.383749     -4.640732      6.486015
  S      -6.139227     -4.720515      8.751405
  H      -0.877749     -3.082481      0.196496
  H       0.552418     -1.147280      0.238491
  H       0.233362      0.636016      1.988918
  H      -1.496733      0.330397      3.708250
  H      -7.582808     -7.328038      3.960445
  H      -9.873262     -6.788357      4.590742
  H     -10.817163     -4.511523      4.137720
  H      -9.448145     -2.839593      2.966065
  H      -0.476140     -4.186388      5.631791
  H      -0.163882     -2.887729      7.695353
  H      -2.151531     -2.130860      9.015598
  H      -4.419900     -2.775377      8.285425
  N      -4.223400     -4.559319      0.131666
  N      -4.561379     -5.184543     -0.946214
  H      -3.706969     -5.609602     -1.348172
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342832431704
  N      -2.911397     -3.663949      1.864718
  C      -2.865510     -4.505290      0.686173
  C      -2.398897     -5.888694      1.132775
  N      -3.224000     -6.328781      2.282283
  C      -4.277027     -7.290936      1.858007
  C      -5.480890     -7.126364      2.751672
  N      -5.850253     -5.715923      2.717278
  Mo     -4.249829     -4.389572      3.239451
  N      -2.796886     -4.910453      4.550878
  C      -1.708950     -5.770056      4.102478
  C      -2.360205     -6.906721      3.343491
  H      -1.146271     -6.174403      4.957098
  H      -0.993206     -5.220707      3.463015
  H      -3.005568     -7.470996      4.030172
  H      -1.621921     -7.597048      2.902460
  H      -6.298220     -7.753993      2.362284
  H      -5.267021     -7.472422      3.781808
  H      -4.567588     -7.052067      0.828043
  H      -3.879646     -8.319048      1.880566
  H      -2.203294     -4.156991     -0.124712
  H      -4.938322     -3.978866      0.619769
  H      -1.347107     -5.795335      1.430540
  H      -2.455457     -6.628602      0.318683
  C      -2.091430     -2.550198      1.932409
  C      -1.058799     -2.345261      0.975003
  C      -0.226923     -1.242563      0.996424
  C      -0.392924     -0.256109      1.980259
  C      -1.365547     -0.428217      2.941222
  C      -2.213461     -1.566599      2.988221
  C      -3.213481     -1.665635      4.019015
  O      -4.135508     -2.595770      3.981872
  C      -3.343794     -0.799554      5.179539
  F      -4.622435     -0.848284      5.671878
  S      -2.240431      0.079774      6.012825
  C      -7.139011     -5.405627      3.048098
  C      -7.985294     -6.354747      3.687920
  C      -9.276803     -6.044371      4.059533
  C      -9.811035     -4.766325      3.804071
  C      -9.041634     -3.831451      3.146156
  C      -7.712087     -4.110713      2.732921
  C      -6.931959     -3.153627      2.001478
  O      -5.642075     -3.208502      1.990409
  C      -7.489584     -2.092661      1.157546
  F      -8.840932     -2.177906      0.962060
  S      -6.643136     -0.918514      0.399608
  C      -2.635612     -4.252208      5.762202
  C      -1.346354     -3.918182      6.229915
  C      -1.170962     -3.172802      7.387601
  C      -2.282109     -2.751068      8.129024
  C      -3.555903     -3.110233      7.717124
  C      -3.770354     -3.871259      6.551258
  C      -5.102271     -4.315883      6.165351
  O      -5.391634     -4.656646      4.954623
  C      -6.184239     -4.513551      7.125026
  F      -7.384540     -4.637422      6.484340
  S      -6.141985     -4.718158      8.750664
  H      -0.877759     -3.082013      0.196234
  H       0.551641     -1.146517      0.237714
  H       0.232110      0.637243      1.987680
  H      -1.496963      0.331070      3.707741
  H      -7.583024     -7.328351      3.960258
  H      -9.873588     -6.788462      4.590293
  H     -10.817260     -4.511738      4.137324
  H      -9.448038     -2.839810      2.965680
  H      -0.476206     -4.186609      5.631934
  H      -0.163650     -2.889042      7.695967
  H      -2.151258     -2.133204      9.017180
  H      -4.419562     -2.777247      8.286938
  N      -4.223653     -4.559053      0.132349
  N      -4.562845     -5.185833     -0.944320
  H      -3.709048     -5.611356     -1.347066
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670657-Pk5N/orca E -7299.342833034482
  N      -2.911555     -3.663703      1.864711
  C      -2.865579     -4.504755      0.685873
  C      -2.399018     -5.888262      1.132231
  N      -3.223971     -6.328589      2.281716
  C      -4.276947     -7.290803      1.857451
  C      -5.480729     -7.126755      2.751283
  N      -5.850328     -5.716301      2.717450
  Mo     -4.250283     -4.389617      3.239082
  N      -2.797151     -4.910416      4.550559
  C      -1.709034     -5.769680      4.101865
  C      -2.360019     -6.906426      3.342836
  H      -1.146188     -6.173989      4.956391
  H      -0.993574     -5.219961      3.462417
  H      -3.005260     -7.470957      4.029418
  H      -1.621613     -7.596494      2.901612
  H      -6.298092     -7.754214      2.361721
  H      -5.266738     -7.473061      3.781300
  H      -4.567585     -7.051771      0.827542
  H      -3.879495     -8.318903      1.879866
  H      -2.203402     -4.155919     -0.124795
  H      -4.938308     -3.978339      0.620066
  H      -1.347254     -5.794830      1.430113
  H      -2.455454     -6.628018      0.318008
  C      -2.090903     -2.550511      1.933089
  C      -1.057497     -2.346089      0.976414
  C      -0.225402     -1.243575      0.998073
  C      -0.391976     -0.256768      1.981460
  C      -1.365176     -0.428510      2.941933
  C      -2.213162     -1.566784      2.988776
  C      -3.213663     -1.665809      4.019139
  O      -4.135590     -2.595951      3.981267
  C      -3.344251     -0.799748      5.179502
  F      -4.623099     -0.848300      5.671543
  S      -2.240829      0.079401      6.012889
  C      -7.139099     -5.406241      3.048348
  C      -7.985344     -6.355463      3.687906
  C      -9.276752     -6.045063      4.059920
  C      -9.810902     -4.766837      3.805105
  C      -9.041515     -3.831911      3.147219
  C      -7.712148     -4.111233      2.733507
  C      -6.932393     -3.154069      2.001724
  O      -5.642467     -3.208711      1.990137
  C      -7.490520     -2.093389      1.157828
  F      -8.841968     -2.178299      0.963254
  S      -6.644372     -0.919434      0.399046
  C      -2.635702     -4.252051      5.761773
  C      -1.346387     -3.918117      6.229412
  C      -1.170891     -3.172501      7.386928
  C      -2.281950     -2.750542      8.128318
  C      -3.555803     -3.109607      7.716563
  C      -3.770458     -3.870820      6.550813
  C      -5.102454     -4.315056      6.164956
  O      -5.391772     -4.656353      4.954363
  C      -6.184830     -4.511838      7.124454
  F      -7.384940     -4.635300      6.483390
  S      -6.143383     -4.715744      8.750193
  H      -0.876188     -3.083279      0.198118
  H       0.553709     -1.147977      0.239869
  H       0.233049      0.636589      1.988944
  H      -1.496784      0.331068      3.708132
  H      -7.583295     -7.329286      3.959827
  H      -9.873570     -6.789247      4.590509
  H     -10.816990     -4.512291      4.138780
  H      -9.447819     -2.840153      2.967138
  H      -0.476290     -4.186856      5.631522
  H      -0.163509     -2.888803      7.695131
  H      -2.151075     -2.132336      9.016235
  H      -4.419365     -2.776527      8.286451
  N      -4.223764     -4.558566      0.132418
  N      -4.563660     -5.186183     -0.943622
  H      -3.710091     -5.611576     -1.346979
