72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.234753552180
  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      -4.581727     -4.971905     -0.112165
  H      -5.481481     -4.950533     -0.592327
  H      -3.753464     -5.189408     -0.666460
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.326958175465
  N      -3.045684     -3.527640      1.976544
  C      -3.037632     -4.143209      0.648351
  C      -2.517813     -5.587979      0.884241
  N      -3.329742     -6.137877      2.014118
  C      -4.339986     -7.096299      1.497700
  C      -5.465965     -7.153670      2.518647
  N      -5.793911     -5.757773      2.816697
  Mo     -4.359906     -4.341545      3.196280
  N      -2.871747     -4.938094      4.363571
  C      -1.802799     -5.809702      3.884071
  C      -2.451725     -6.841926      2.978646
  H      -1.306856     -6.319421      4.718190
  H      -1.050768     -5.216890      3.339017
  H      -3.059918     -7.510578      3.596299
  H      -1.698922     -7.442580      2.452973
  H      -6.330202     -7.675185      2.091319
  H      -5.155349     -7.685262      3.431697
  H      -4.757044     -6.714378      0.564309
  H      -3.887345     -8.078353      1.312442
  H      -2.423427     -3.580170     -0.066455
  H      -4.095491     -4.143473      0.234819
  H      -1.462454     -5.553148      1.170735
  H      -2.610638     -6.210810     -0.010947
  C      -2.050581     -2.611447      2.248722
  C      -0.812730     -2.615175      1.577026
  C       0.178220     -1.703456      1.884229
  C      -0.022848     -0.742726      2.876375
  C      -1.231785     -0.689423      3.538517
  C      -2.260866     -1.596432      3.234325
  C      -3.552156     -1.531733      3.872626
  O      -4.240677     -2.618213      3.999785
  C      -4.175533     -0.331916      4.334187
  F      -5.368074     -0.590664      4.947464
  S      -3.739822      1.234700      4.126166
  C      -7.090113     -5.496448      3.189876
  C      -7.877053     -6.471789      3.836394
  C      -9.161870     -6.199206      4.253634
  C      -9.736110     -4.946829      4.020701
  C      -9.017263     -3.980364      3.351306
  C      -7.706121     -4.226550      2.907537
  C      -6.957123     -3.279936      2.108629
  O      -5.681393     -3.372193      2.086254
  C      -7.524026     -2.257536      1.265603
  F      -8.869748     -2.202963      1.175988
  S      -6.620522     -1.196664      0.397887
  C      -2.596604     -4.254868      5.533671
  C      -1.273791     -3.995288      5.938910
  C      -0.996777     -3.226361      7.050948
  C      -2.032288     -2.695246      7.821478
  C      -3.339727     -2.973366      7.488145
  C      -3.660416     -3.770435      6.372956
  C      -5.020108     -4.177158      6.091170
  O      -5.346937     -4.584570      4.912051
  C      -6.067967     -4.252658      7.074387
  F      -7.259544     -4.573561      6.499098
  S      -6.034561     -4.096238      8.706097
  H      -0.598955     -3.365452      0.826879
  H       1.126399     -1.753910      1.364084
  H       0.766898     -0.051510      3.136725
  H      -1.381340      0.024732      4.335947
  H      -7.442106     -7.431745      4.079558
  H      -9.721517     -6.956544      4.787804
  H     -10.736726     -4.732311      4.371143
  H      -9.459829     -3.008233      3.186909
  H      -0.446719     -4.342450      5.336333
  H       0.032492     -3.010287      7.306432
  H      -1.813524     -2.062876      8.670888
  H      -4.143314     -2.551648      8.072953
  N      -4.515713     -4.731411      1.079648
  N      -4.614305     -4.981126     -0.196535
  H      -5.508175     -4.961402     -0.693581
  H      -3.785436     -5.206238     -0.753117
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.396289143560
  N      -3.032063     -3.515998      1.971307
  C      -3.021474     -4.134399      0.637393
  C      -2.490909     -5.595389      0.887821
  N      -3.314059     -6.155790      2.016409
  C      -4.326999     -7.123107      1.504624
  C      -5.460591     -7.164294      2.521097
  N      -5.809295     -5.764103      2.813805
  Mo     -4.368153     -4.338937      3.192191
  N      -2.865720     -4.945556      4.363986
  C      -1.793832     -5.817579      3.888220
  C      -2.435541     -6.855130      2.987807
  H      -1.299442     -6.323021      4.727030
  H      -1.039479     -5.225986      3.342830
  H      -3.046034     -7.524055      3.604519
  H      -1.676978     -7.456915      2.468279
  H      -6.322067     -7.693708      2.095378
  H      -5.149688     -7.685582      3.441539
  H      -4.743642     -6.757157      0.566468
  H      -3.870152     -8.106957      1.331310
  H      -2.402081     -3.565621     -0.074204
  H      -4.102295     -4.123503      0.185622
  H      -1.439020     -5.556694      1.190108
  H      -2.567530     -6.220786     -0.009265
  C      -2.034041     -2.601875      2.253087
  C      -0.792426     -2.614862      1.585325
  C       0.204142     -1.705303      1.895865
  C       0.000467     -0.741252      2.887840
  C      -1.215498     -0.681664      3.544684
  C      -2.249576     -1.584660      3.237125
  C      -3.545762     -1.512789      3.870496
  O      -4.242892     -2.601215      3.998134
  C      -4.172218     -0.308901      4.333176
  F      -5.366599     -0.572733      4.943410
  S      -3.733927      1.256921      4.130075
  C      -7.109532     -5.500157      3.187817
  C      -7.892317     -6.480880      3.833321
  C      -9.179776     -6.212870      4.256275
  C      -9.757562     -4.958373      4.030691
  C      -9.040379     -3.985132      3.362492
  C      -7.727528     -4.224541      2.911374
  C      -6.987302     -3.260606      2.116549
  O      -5.709660     -3.342733      2.078216
  C      -7.568860     -2.227247      1.283535
  F      -8.917733     -2.195135      1.215805
  S      -6.694106     -1.145651      0.414908
  C      -2.594963     -4.258341      5.537882
  C      -1.269933     -4.001894      5.942496
  C      -0.989361     -3.228841      7.054990
  C      -2.024792     -2.691224      7.824994
  C      -3.336095     -2.967057      7.491050
  C      -3.660892     -3.767517      6.376766
  C      -5.024930     -4.169741      6.096644
  O      -5.360919     -4.579327      4.917405
  C      -6.079069     -4.242077      7.086520
  F      -7.269850     -4.556218      6.505922
  S      -6.043825     -4.085045      8.714918
  H      -0.579841     -3.371061      0.835540
  H       1.157293     -1.761037      1.379016
  H       0.793981     -0.050977      3.152688
  H      -1.367311      0.036384      4.341557
  H      -7.452104     -7.443175      4.071065
  H      -9.737430     -6.976378      4.790051
  H     -10.760197     -4.746288      4.386322
  H      -9.486525     -3.010859      3.204863
  H      -0.442870     -4.354921      5.338022
  H       0.043905     -3.014882      7.309774
  H      -1.803658     -2.054838      8.674747
  H      -4.140158     -2.539835      8.075907
  N      -4.531433     -4.724810      1.036919
  N      -4.640180     -4.995574     -0.285295
  H      -5.522451     -4.979059     -0.800124
  H      -3.810372     -5.228569     -0.837634
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.448273279718
  N      -3.019649     -3.506540      1.965639
  C      -3.006903     -4.127753      0.629645
  C      -2.467725     -5.600196      0.895009
  N      -3.299239     -6.170528      2.019253
  C      -4.314462     -7.143929      1.513630
  C      -5.455541     -7.170045      2.524668
  N      -5.823323     -5.768394      2.810921
  Mo     -4.376587     -4.335559      3.188058
  N      -2.860294     -4.951308      4.364746
  C      -1.785834     -5.822432      3.892300
  C      -2.420655     -6.864680      2.996437
  H      -1.292633     -6.323250      4.735574
  H      -1.029324     -5.232185      3.346695
  H      -3.033453     -7.533841      3.611924
  H      -1.657034     -7.467374      2.482672
  H      -6.314354     -7.706712      2.100554
  H      -5.145541     -7.681665      3.452071
  H      -4.729120     -6.792260      0.569873
  H      -3.854886     -8.129727      1.352729
  H      -2.383846     -3.554171     -0.078848
  H      -4.109441     -4.104163      0.135922
  H      -1.419891     -5.557553      1.213390
  H      -2.528085     -6.227498     -0.003800
  C      -2.019566     -2.596290      2.256405
  C      -0.774618     -2.618631      1.592964
  C       0.226583     -1.711921      1.906537
  C       0.020650     -0.744840      2.897624
  C      -1.200741     -0.678534      3.548741
  C      -2.239817     -1.576937      3.238599
  C      -3.538840     -1.496931      3.868183
  O      -4.245099     -2.583841      3.997587
  C      -4.165096     -0.288527      4.332494
  F      -5.360135     -0.554661      4.942033
  S      -3.720901      1.274856      4.133056
  C      -7.125440     -5.503616      3.184803
  C      -7.903348     -6.490541      3.827861
  C      -9.192545     -6.228736      4.256456
  C      -9.773953     -4.972875      4.039991
  C      -9.059431     -3.992667      3.374747
  C      -7.745447     -4.223741      2.916078
  C      -7.014867     -3.242425      2.127624
  O      -5.737976     -3.311395      2.071527
  C      -7.611765     -2.197855      1.305752
  F      -8.963108     -2.188808      1.258128
  S      -6.765723     -1.096376      0.439766
  C      -2.595087     -4.260927      5.541372
  C      -1.268725     -4.007550      5.946636
  C      -0.985784     -3.231027      7.059037
  C      -2.021061     -2.687171      7.827283
  C      -3.334767     -2.960416      7.491803
  C      -3.662586     -3.763855      6.378764
  C      -5.029344     -4.160850      6.100216
  O      -5.375081     -4.572069      4.923361
  C      -6.088847     -4.230231      7.096599
  F      -7.278553     -4.536688      6.510646
  S      -6.050471     -4.073089      8.721394
  H      -0.563565     -3.380166      0.844431
  H       1.183934     -1.772983      1.393339
  H       0.817392     -0.056056      3.166529
  H      -1.354166      0.043511      4.344187
  H      -7.457508     -7.454343      4.058746
  H      -9.747353     -6.998844      4.788452
  H     -10.777898     -4.764075      4.400787
  H      -9.509585     -3.017101      3.225425
  H      -0.441732     -4.366063      5.341491
  H       0.050525     -3.019423      7.313683
  H      -1.798521     -2.047285      8.677037
  H      -4.139236     -2.527975      8.075696
  N      -4.546976     -4.716413      0.987854
  N      -4.663986     -5.009644     -0.375045
  H      -5.533296     -4.995957     -0.907874
  H      -3.832832     -5.251340     -0.920385
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.487549111292
  N      -3.009455     -3.500249      1.959750
  C      -2.994551     -4.124234      0.625547
  C      -2.448882     -5.602612      0.905136
  N      -3.285733     -6.181471      2.022214
  C      -4.302984     -7.157853      1.523767
  C      -5.450834     -7.170910      2.528929
  N      -5.835034     -5.770346      2.808128
  Mo     -4.384735     -4.331676      3.184029
  N      -2.855911     -4.954352      4.365891
  C      -1.778993     -5.823193      3.896056
  C      -2.407418     -6.869728      3.004146
  H      -1.286349     -6.319141      4.743317
  H      -1.020688     -5.234241      3.350309
  H      -3.022232     -7.539058      3.618408
  H      -1.639625     -7.473102      2.495471
  H      -6.307032     -7.714073      2.106156
  H      -5.142952     -7.674150      3.462582
  H      -4.713708     -6.818065      0.573625
  H      -3.842645     -8.145934      1.375296
  H      -2.369933     -3.547158     -0.080955
  H      -4.117236     -4.086058      0.086777
  H      -1.405426     -5.555644      1.238978
  H      -2.493338     -6.231373      0.005145
  C      -2.007780     -2.594959      2.258514
  C      -0.759782     -2.626210      1.599482
  C       0.245099     -1.722877      1.915629
  C       0.037603     -0.753115      2.905408
  C      -1.187566     -0.679974      3.550824
  C      -2.231624     -1.573474      3.238791
  C      -3.531530     -1.485171      3.866020
  O      -4.247044     -2.567707      3.997921
  C      -4.154332     -0.271864      4.333110
  F      -5.348775     -0.537613      4.944450
  S      -3.701658      1.288047      4.136815
  C      -7.137576     -5.506910      3.181018
  C      -7.910826     -6.500723      3.820094
  C      -9.201016     -6.246292      4.253710
  C      -9.785851     -4.989526      4.047814
  C      -9.074469     -4.002356      3.387364
  C      -7.759760     -4.224144      2.921541
  C      -7.038689     -3.226203      2.141612
  O      -5.764351     -3.279994      2.067489
  C      -7.650960     -2.170619      1.331311
  F      -9.004046     -2.183740      1.299853
  S      -6.831255     -1.050726      0.471497
  C      -2.596767     -4.261941      5.544339
  C      -1.269747     -4.011275      5.951583
  C      -0.985625     -3.232063      7.063468
  C      -2.020807     -2.682537      7.829080
  C      -3.335572     -2.953215      7.491305
  C      -3.665212     -3.759162      6.379550
  C      -5.033191     -4.150896      6.102257
  O      -5.388424     -4.563028      4.929491
  C      -6.096645     -4.218118      7.105322
  F      -7.285637     -4.516184      6.515190
  S      -6.053451     -4.061604      8.726753
  H      -0.550478     -3.392360      0.852886
  H       1.205763     -1.789140      1.406109
  H       0.837114     -0.066343      3.177787
  H      -1.341847      0.045978      4.344220
  H      -7.459553     -7.465390      4.043032
  H      -9.752598     -7.023202      4.782384
  H     -10.790513     -4.784607      4.413371
  H      -9.528764     -3.026223      3.247532
  H      -0.442731     -4.374469      5.346866
  H       0.052777     -3.022803      7.318461
  H      -1.797799     -2.039748      8.678536
  H      -4.140484     -2.516187      8.073472
  N      -4.562177     -4.706634      0.933987
  N      -4.685704     -5.024280     -0.463843
  H      -5.541583     -5.013058     -1.014645
  H      -3.852571     -5.275824     -0.999989
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.517755517720
  N      -3.002000     -3.497539      1.953606
  C      -2.984902     -4.124336      0.624788
  C      -2.434538     -5.602910      0.916617
  N      -3.273768     -6.188599      2.024757
  C      -4.292959     -7.165441      1.534097
  C      -5.446226     -7.167829      2.533620
  N      -5.843736     -5.770121      2.805526
  Mo     -4.392034     -4.327646      3.180176
  N      -2.852701     -4.954200      4.367727
  C      -1.773234     -5.819524      3.899558
  C      -2.395876     -6.870157      3.010859
  H      -1.280371     -6.310573      4.750114
  H      -1.013615     -5.231627      3.353763
  H      -3.012203     -7.539544      3.624203
  H      -1.624839     -7.474025      2.506463
  H      -6.299720     -7.717000      2.111904
  H      -5.141319     -7.664185      3.472678
  H      -4.697925     -6.835469      0.577196
  H      -3.833903     -8.156299      1.397901
  H      -2.361410     -3.545341     -0.081970
  H      -4.125886     -4.069083      0.039254
  H      -1.395348     -5.550858      1.264105
  H      -2.464032     -6.232819      0.015920
  C      -1.998831     -2.597504      2.259154
  C      -0.748080     -2.636886      1.604186
  C       0.259840     -1.737345      1.922330
  C       0.051880     -0.765298      2.910820
  C      -1.175571     -0.685453      3.551101
  C      -2.224641     -1.573907      3.237740
  C      -3.523722     -1.477682      3.864353
  O      -4.248405     -2.553902      3.998972
  C      -4.140099     -0.259276      4.335928
  F      -5.332716     -0.522516      4.951473
  S      -3.677419      1.296758      4.142848
  C      -7.146009     -5.510049      3.176880
  C      -7.915492     -6.511020      3.810707
  C      -9.206185     -6.264386      4.248403
  C      -9.794037     -5.006896      4.053893
  C      -9.085746     -4.013069      3.399639
  C      -7.770591     -4.225536      2.927521
  C      -7.058260     -3.212455      2.157611
  O      -5.787314     -3.250103      2.066581
  C      -7.685593     -2.146658      1.358704
  F      -9.039751     -2.180382      1.338409
  S      -6.888621     -1.009836      0.507938
  C      -2.599674     -4.260954      5.547382
  C      -1.272475     -4.012420      5.957805
  C      -0.988297     -3.231163      7.068898
  C      -2.023629     -2.676647      7.831277
  C      -3.338409     -2.945161      7.490660
  C      -3.668642     -3.753355      6.380073
  C      -5.036663     -4.140682      6.103381
  O      -5.400218     -4.552894      4.935322
  C      -6.102881     -4.207577      7.112894
  F      -7.291418     -4.497150      6.519599
  S      -6.054339     -4.053536      8.731681
  H      -0.540769     -3.406859      0.859867
  H       1.222877     -1.808603      1.416117
  H       0.853912     -0.081073      3.186013
  H      -1.329856      0.044073      4.342191
  H      -7.459476     -7.476151      4.025188
  H      -9.754610     -7.047947      4.772440
  H     -10.798957     -4.806053      4.423556
  H      -9.543947     -3.036872      3.269804
  H      -0.445177     -4.379243      5.354408
  H       0.051342     -3.023938      7.324622
  H      -1.801006     -2.031381      8.680106
  H      -4.143873     -2.504317      8.070484
  N      -4.576574     -4.695297      0.876858
  N      -4.705383     -5.039408     -0.549337
  H      -5.548183     -5.029985     -1.117440
  H      -3.869873     -5.301966     -1.074425
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.541667242350
  N      -2.997380     -3.498211      1.947313
  C      -2.977851     -4.128141      0.626624
  C      -2.424253     -5.601742      0.927917
  N      -3.263505     -6.192380      2.026558
  C      -4.284651     -7.167960      1.543567
  C      -5.441604     -7.162195      2.538210
  N      -5.849202     -5.768151      2.803056
  Mo     -4.398096     -4.323843      3.176521
  N      -2.850805     -4.950900      4.370551
  C      -1.768623     -5.811865      3.903016
  C      -2.386141     -6.866530      3.016813
  H      -1.274781     -6.298305      4.756031
  H      -1.008184     -5.224654      3.357288
  H      -3.003404     -7.535810      3.629755
  H      -1.612688     -7.470794      2.515913
  H      -6.292250     -7.717067      2.117253
  H      -5.140044     -7.653293      3.481690
  H      -4.682396     -6.846049      0.579894
  H      -3.828676     -8.162087      1.419222
  H      -2.358442     -3.548891     -0.083442
  H      -4.135100     -4.052905     -0.005792
  H      -1.388821     -5.543746      1.286403
  H      -2.440211     -6.232873      0.027021
  C      -1.992640     -2.602962      2.258279
  C      -0.739605     -2.649497      1.606553
  C       0.271070     -1.754003      1.925981
  C       0.064007     -0.780126      2.913587
  C      -1.164495     -0.693965      3.549825
  C      -2.218595     -1.577378      3.235610
  C      -3.515546     -1.474055      3.863478
  O      -4.249139     -2.543067      4.000541
  C      -4.123222     -0.250765      4.341548
  F      -5.312927     -0.510361      4.963291
  S      -3.650296      1.301587      4.152225
  C      -7.151144     -5.512925      3.172720
  C      -7.917978     -6.520869      3.800443
  C      -9.208886     -6.281743      4.241342
  C      -9.799227     -5.023500      4.058518
  C      -9.093641     -4.023538      3.411180
  C      -7.778274     -4.227502      2.933713
  C      -7.073516     -3.201251      2.174439
  O      -5.805975     -3.222973      2.068745
  C      -7.715155     -2.126472      1.386383
  F      -9.069765     -2.178908      1.372018
  S      -6.936793     -0.973895      0.546799
  C      -2.603527     -4.257933      5.551076
  C      -1.276486     -4.010920      5.965538
  C      -0.993211     -3.228025      7.075704
  C      -2.029088     -2.669198      7.834478
  C      -3.343217     -2.936230      7.490710
  C      -3.672830     -3.746582      6.381104
  C      -5.040086     -4.130959      6.104151
  O      -5.410148     -4.542493      4.940382
  C      -6.107908     -4.199811      7.119637
  F      -7.296350     -4.481337      6.524305
  S      -6.053816     -4.050565      8.736685
  H      -0.534602     -3.422505      0.864434
  H       1.235551     -1.829965      1.422279
  H       0.868525     -0.098898      3.190880
  H      -1.317928      0.038594      4.338759
  H      -7.458208     -7.486345      4.006452
  H      -9.754519     -7.071539      4.759892
  H     -10.804075     -4.826589      4.431709
  H      -9.555197     -3.047495      3.291272
  H      -0.448536     -4.380297      5.364069
  H       0.046994     -3.022310      7.332457
  H      -1.807530     -2.021643      8.682371
  H      -4.149481     -2.492366      8.067742
  N      -4.589282     -4.682361      0.818014
  N      -4.722615     -5.054910     -0.629406
  H      -5.553261     -5.046341     -1.213461
  H      -3.884427     -5.329503     -1.142358
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.561333788480
  N      -2.995290     -3.501495      1.941014
  C      -2.973121     -4.135404      0.629938
  C      -2.417253     -5.600013      0.937389
  N      -3.254925     -6.193712      2.027541
  C      -4.278080     -7.167089      1.551560
  C      -5.436952     -7.155419      2.542342
  N      -5.851596     -5.764951      2.800748
  Mo     -4.402641     -4.320505      3.173167
  N      -2.850153     -4.944902      4.374508
  C      -1.765162     -5.801201      3.906547
  C      -2.378199     -6.859923      3.022353
  H      -1.269697     -6.283606      4.761146
  H      -1.004370     -5.214286      3.360951
  H      -2.995861     -7.528830      3.635557
  H      -1.603000     -7.464619      2.524344
  H      -6.284688     -7.715674      2.121892
  H      -5.138698     -7.642821      3.489220
  H      -4.667661     -6.851723      0.581443
  H      -3.826480     -8.164817      1.438348
  H      -2.360812     -3.557611     -0.086926
  H      -4.144873     -4.036988     -0.047617
  H      -1.384691     -5.535408      1.303592
  H      -2.421615     -6.232773      0.036896
  C      -1.988886     -2.609991      2.255939
  C      -0.734233     -2.662532      1.606276
  C       0.279139     -1.771139      1.926281
  C       0.074323     -0.796024      2.913698
  C      -1.154282     -0.704244      3.547312
  C      -2.213296     -1.582761      3.232611
  C      -3.507186     -1.473502      3.863576
  O      -4.249208     -2.535326      4.002451
  C      -4.104788     -0.246074      4.350218
  F      -5.290702     -0.501999      4.979619
  S      -3.622539      1.303231      4.165491
  C      -7.153576     -5.515346      3.168830
  C      -7.918809     -6.529695      3.789929
  C      -9.209858     -6.297276      4.233208
  C      -9.802118     -5.038201      4.061860
  C      -9.098637     -4.032724      3.421585
  C      -7.783241     -4.229577      2.939791
  C      -7.084597     -3.192321      2.191030
  O      -5.820000     -3.199495      2.073768
  C      -7.738931     -2.109943      1.412922
  F      -9.093408     -2.178961      1.399316
  S      -6.974732     -0.942629      0.586139
  C      -2.607927     -4.253109      5.555822
  C      -1.281308     -4.007088      5.974802
  C      -0.999761     -3.222735      7.084053
  C      -2.036652     -2.660234      7.838977
  C      -3.349777     -2.926591      7.491941
  C      -3.677610     -3.739120      6.383147
  C      -5.043597     -4.122301      6.105017
  O      -5.417992     -4.532515      4.944453
  C      -6.112014     -4.195496      7.125600
  F      -7.300666     -4.469861      6.529123
  S      -6.052528     -4.053531      8.741791
  H      -0.531829     -3.437758      0.865896
  H       1.244229     -1.851348      1.424014
  H       0.881400     -0.118086      3.192437
  H      -1.306133      0.030611      4.334601
  H      -7.456410     -7.495625      3.987858
  H      -9.753275     -7.092728      4.745830
  H     -10.806715     -4.844879      4.438036
  H      -9.562797     -3.056825      3.311018
  H      -0.452293     -4.378055      5.375639
  H       0.040518     -3.017892      7.342119
  H      -1.816662     -2.010379      8.685677
  H      -4.157188     -2.480451      8.065868
  N      -4.599722     -4.667860      0.759233
  N      -4.737589     -5.070807     -0.701798
  H      -5.557550     -5.061997     -1.299634
  H      -3.896877     -5.358130     -1.201845
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.578239250982
  N      -2.995239     -3.506432      1.934955
  C      -2.970157     -4.145411      0.633739
  C      -2.412451     -5.598499      0.944502
  N      -3.247894     -6.193549      2.028061
  C      -4.272996     -7.164371      1.557926
  C      -5.432374     -7.148618      2.545787
  N      -5.851457     -5.761059      2.798622
  Mo     -4.405665     -4.317766      3.170254
  N      -2.850650     -4.937022      4.379524
  C      -1.762919     -5.788795      3.910284
  C      -2.372036     -6.851569      3.027936
  H      -1.265389     -6.267891      4.765689
  H      -1.002174     -5.201833      3.364796
  H      -2.989721     -7.519798      3.642007
  H      -1.595541     -7.456811      2.532486
  H      -6.277291     -7.713772      2.125631
  H      -5.137143     -7.633662      3.495109
  H      -4.654021     -6.854221      0.581913
  H      -3.826391     -8.165738      1.454860
  H      -2.367537     -3.570590     -0.092967
  H      -4.155034     -4.020394     -0.085859
  H      -1.381787     -5.527113      1.315343
  H      -2.407227     -6.233452      0.045024
  C      -1.987180     -2.617429      2.252329
  C      -0.731745     -2.674728      1.603310
  C       0.284341     -1.787277      1.923207
  C       0.082927     -0.811619      2.911235
  C      -1.145042     -0.715160      3.543795
  C      -2.208701     -1.589073      3.228987
  C      -3.498925     -1.475170      3.864673
  O      -4.248708     -2.530418      4.004562
  C      -4.085960     -0.244730      4.361638
  F      -5.267481     -0.497720      4.999571
  S      -3.595991      1.302334      4.182336
  C      -7.153992     -5.517196      3.165390
  C      -7.918401     -6.537102      3.779743
  C      -9.209626     -6.310272      4.224751
  C      -9.803235     -5.050340      4.064222
  C      -9.101225     -4.040050      3.430650
  C      -7.785969     -4.231444      2.945486
  C      -7.091856     -3.185309      2.206559
  O      -5.829582     -3.180193      2.081223
  C      -7.756592     -2.096646      1.437310
  F      -9.110415     -2.180088      1.420015
  S      -7.002341     -0.915547      0.624535
  C      -2.612593     -4.247028      5.561651
  C      -1.286606     -4.001612      5.985203
  C      -1.007430     -3.215809      7.093623
  C      -2.045754     -2.650215      7.844554
  C      -3.357747     -2.916679      7.494343
  C      -3.682839     -3.731428      6.386263
  C      -5.047261     -4.115118      6.106170
  O      -5.423835     -4.523528      4.947501
  C      -6.115392     -4.194658      7.130729
  F      -7.304525     -4.462977      6.533794
  S      -6.050722     -4.062037      8.746738
  H      -0.532191     -3.451316      0.863928
  H       1.249289     -1.871093      1.421151
  H       0.892615     -0.137047      3.190797
  H      -1.294735      0.021180      4.330139
  H      -7.454480     -7.503691      3.970289
  H      -9.751455     -7.110682      4.731422
  H     -10.807496     -4.860156      4.442937
  H      -9.567147     -3.064138      3.328463
  H      -0.456186     -4.373415      5.388517
  H       0.032580     -3.011206      7.353244
  H      -1.827638     -1.997955      8.689859
  H      -4.166637     -2.468906      8.065000
  N      -4.607524     -4.651874      0.701924
  N      -4.750462     -5.086706     -0.765276
  H      -5.561509     -5.076393     -1.374264
  H      -3.907634     -5.387055     -1.252373
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.593361255818
  N      -2.996647     -3.512097      1.929312
  C      -2.968335     -4.157293      0.637298
  C      -2.408961     -5.597877      0.949413
  N      -3.242275     -6.192725      2.028548
  C      -4.269206     -7.160925      1.562843
  C      -5.428126     -7.142433      2.548546
  N      -5.849496     -5.756906      2.796735
  Mo     -4.407309     -4.315630      3.167919
  N      -2.852078     -4.928161      4.385346
  C      -1.761850     -5.775856      3.914238
  C      -2.367601     -6.842614      3.033841
  H      -1.261998     -6.252367      4.769826
  H      -1.001495     -5.188609      3.368726
  H      -2.985128     -7.509841      3.649246
  H      -1.590096     -7.448580      2.540846
  H      -6.270531     -7.711775      2.128547
  H      -5.135541     -7.626165      3.499520
  H      -4.641885     -6.854849      0.581593
  H      -3.827645     -8.165721      1.468721
  H      -2.377260     -3.586673     -0.101342
  H      -4.165231     -4.002111     -0.120530
  H      -1.379350     -5.520176      1.322468
  H      -2.396095     -6.235596      0.051544
  C      -1.987055     -2.624414      2.247669
  C      -0.731709     -2.685149      1.597849
  C       0.287035     -1.801268      1.917046
  C       0.089839     -0.825802      2.906456
  C      -1.136918     -0.725784      3.539477
  C      -2.204807     -1.595540      3.224960
  C      -3.490990     -1.478271      3.866670
  O      -4.247741     -2.527825      4.006785
  C      -4.067638     -0.246104      4.375208
  F      -5.244411     -0.497259      5.022062
  S      -3.571757      1.299501      4.201960
  C      -7.153071     -5.518456      3.162509
  C      -7.917124     -6.542964      3.770341
  C      -9.208636     -6.320541      4.216552
  C      -9.803098     -5.059830      4.065817
  C      -9.101974     -4.045442      3.438253
  C      -7.786998     -4.232987      2.950616
  C      -7.095847     -3.179875      2.220544
  O      -5.835260     -3.165194      2.090655
  C      -7.768295     -2.086067      1.458954
  F      -9.121054     -2.181947      1.434424
  S      -7.020358     -0.892148      0.661069
  C      -2.617265     -4.240309      5.568348
  C      -1.292071     -3.995243      5.996200
  C      -1.015703     -3.207901      7.103889
  C      -2.055745     -2.639717      7.850779
  C      -3.366626     -2.906934      7.497658
  C      -3.688304     -3.723939      6.390268
  C      -5.051013     -4.109583      6.107651
  O      -5.427879     -4.515838      4.949664
  C      -6.118187     -4.196930      7.134973
  F      -7.307991     -4.460312      6.538012
  S      -6.048586     -4.075095      8.751226
  H      -0.535131     -3.462222      0.858616
  H       1.251210     -1.887881      1.413997
  H       0.902089     -0.154445      3.186281
  H      -1.284066      0.011256      4.325601
  H      -7.452649     -7.510411      3.954393
  H      -9.749457     -7.125179      4.717550
  H     -10.807010     -4.872318      4.446655
  H      -9.568869     -3.069321      3.343237
  H      -0.460037     -4.367357      5.402020
  H       0.023807     -3.002997      7.365240
  H      -1.839622     -1.984924      8.694532
  H      -4.177228     -2.458027      8.065035
  N      -4.612581     -4.634520      0.647092
  N      -4.761188     -5.102153     -0.819465
  H      -5.565191     -5.088979     -1.436913
  H      -3.916810     -5.415463     -1.294139
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.607329394211
  N      -2.998983     -3.517735      1.924096
  C      -2.967149     -4.170233      0.640171
  C      -2.406259     -5.598626      0.952573
  N      -3.237950     -6.191841      2.029303
  C      -4.266586     -7.157426      1.566598
  C      -5.424488     -7.137143      2.550705
  N      -5.846438     -5.752823      2.795120
  Mo     -4.407819     -4.313996      3.166236
  N      -2.854156     -4.919079      4.391618
  C      -1.761792     -5.763305      3.918331
  C      -2.364774     -6.833935      3.040138
  H      -1.259496     -6.237853      4.773654
  H      -1.002100     -5.175646      3.372573
  H      -2.982138     -7.499838      3.657201
  H      -1.586449     -7.440866      2.549642
  H      -6.264841     -7.709786      2.130776
  H      -5.134173     -7.620352      3.502706
  H      -4.631591     -6.854396      0.580826
  H      -3.829733     -8.165269      1.480086
  H      -2.388563     -3.604769     -0.111410
  H      -4.174993     -3.981321     -0.151925
  H      -1.377067     -5.515563      1.326160
  H      -2.387581     -6.239632      0.056843
  C      -1.988076     -2.630409      2.242119
  C      -0.733582     -2.693263      1.590212
  C       0.287668     -1.812458      1.908276
  C       0.095161     -0.837895      2.899735
  C      -1.129957     -0.735477      3.534518
  C      -2.201592     -1.601607      3.220665
  C      -3.483525     -1.482116      3.869365
  O      -4.246412     -2.526891      4.009042
  C      -4.050358     -0.249433      4.390228
  F      -5.222196     -0.499898      5.046072
  S      -3.550232      1.295350      4.223401
  C      -7.151441     -5.519231      3.160201
  C      -7.915373     -6.547423      3.761964
  C      -9.207328     -6.328334      4.208924
  C      -9.802246     -5.066997      4.066736
  C      -9.101520     -4.049182      3.444355
  C      -7.786910     -4.234246      2.955085
  C      -7.097266     -3.175732      2.232821
  O      -5.837777     -3.154296      2.101641
  C      -7.774701     -2.077680      1.477723
  F      -9.126113     -2.184346      1.443345
  S      -7.030248     -0.871795      0.695461
  C      -2.621738     -4.233477      5.575555
  C      -1.297436     -3.988607      6.007257
  C      -1.024134     -3.199605      7.114308
  C      -2.066044     -2.629243      7.857186
  C      -3.375904     -2.897695      7.501515
  C      -3.693787     -3.716965      6.394840
  C      -5.054719     -4.105643      6.109403
  O      -5.430411     -4.509503      4.951137
  C      -6.120457     -4.201688      7.138383
  F      -7.311066     -4.461081      6.541670
  S      -6.046134     -4.091468      8.755093
  H      -0.539982     -3.470010      0.850286
  H       1.250571     -1.900980      1.403197
  H       0.909818     -0.169454      3.179379
  H      -1.274332      0.001570      4.321083
  H      -7.451116     -7.515872      3.940485
  H      -9.747629     -7.136508      4.704685
  H     -10.805862     -4.881727      4.449272
  H      -9.568735     -3.072679      3.355199
  H      -0.463704     -4.360714      5.415519
  H       0.014733     -2.993983      7.377499
  H      -1.851906     -1.971823      8.699282
  H      -4.188328     -2.448028      8.065724
  N      -4.614993     -4.615973      0.595405
  N      -4.769438     -5.116869     -0.864488
  H      -5.568154     -5.099490     -1.487908
  H      -3.924080     -5.442779     -1.327399
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.620553970346
  N      -3.001850     -3.522851      1.919226
  C      -2.966302     -4.183516      0.642177
  C      -2.404102     -5.600877      0.954572
  N      -3.234815     -6.191210      2.030495
  C      -4.265000     -7.154205      1.569489
  C      -5.421662     -7.132833      2.552369
  N      -5.842926     -5.749069      2.793767
  Mo     -4.407497     -4.312744      3.165210
  N      -2.856627     -4.910366      4.398005
  C      -1.762539     -5.751755      3.922488
  C      -2.363390     -6.826070      3.046781
  H      -1.257774     -6.224826      4.777245
  H      -1.003717     -5.163652      3.376230
  H      -2.980703     -7.490359      3.665679
  H      -1.584389     -7.434224      2.558893
  H      -6.260483     -7.707843      2.132426
  H      -5.133275     -7.616118      3.504922
  H      -4.623258     -6.853242      0.579928
  H      -3.832280     -8.164636      1.489195
  H      -2.400175     -3.623856     -0.122331
  H      -4.183851     -3.957382     -0.180492
  H      -1.374927     -5.513546      1.327687
  H      -2.381168     -6.245580      0.061446
  C      -1.989892     -2.635217      2.235821
  C      -0.736871     -2.698989      1.580774
  C       0.286667     -1.820736      1.897397
  C       0.099070     -0.847692      2.891433
  C      -1.124086     -0.743944      3.529024
  C      -2.198994     -1.606990      3.216188
  C      -3.476582     -1.486208      3.872527
  O      -4.244837     -2.526993      4.011290
  C      -4.034318     -0.253998      4.406021
  F      -5.201129     -0.504771      5.070731
  S      -3.531306      1.290421      4.245693
  C      -7.149617     -5.519691      3.158429
  C      -7.913496     -6.550748      3.754778
  C      -9.206036     -6.334095      4.202132
  C      -9.801128     -5.072324      4.067142
  C      -9.100440     -4.051697      3.449049
  C      -7.786249     -4.235356      2.958858
  C      -7.096843     -3.172708      2.243372
  O      -5.837929     -3.147131      2.113723
  C      -7.776719     -2.071099      1.493674
  F      -9.126627     -2.187223      1.447596
  S      -7.033680     -0.854052      0.727568
  C      -2.625905     -4.226939      5.582899
  C      -1.302544     -3.982151      6.017937
  C      -1.032412     -3.191364      7.124408
  C      -2.076235     -2.619167      7.863371
  C      -3.385188     -2.889199      7.505545
  C      -3.699138     -3.710720      6.399634
  C      -5.058291     -4.103156      6.111308
  O      -5.431801     -4.504478      4.952092
  C      -6.122283     -4.208285      7.141086
  F      -7.313782     -4.464446      6.544811
  S      -6.043365     -4.109985      8.758307
  H      -0.546200     -3.474718      0.839417
  H       1.247925     -1.910321      1.389452
  H       0.915928     -0.181797      3.170547
  H      -1.265544     -0.007452      4.316566
  H      -7.450009     -7.520268      3.928740
  H      -9.746173     -7.145175      4.693213
  H     -10.804519     -4.888909      4.450980
  H      -9.567503     -3.074696      3.364463
  H      -0.467125     -4.354087      5.428523
  H       0.005730     -2.984728      7.389477
  H      -1.863998     -1.959067      8.703745
  H      -4.199443     -2.439036      8.066786
  N      -4.614971     -4.596399      0.547188
  N      -4.774803     -5.130510     -0.900863
  H      -5.569759     -5.107606     -1.528128
  H      -3.928948     -5.468427     -1.352658
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.633291515847
  N      -3.004962     -3.527172      1.914585
  C      -2.965687     -4.196602      0.643303
  C      -2.402477     -5.604481      0.955865
  N      -3.232786     -6.190946      2.032144
  C      -4.264327     -7.151421      1.571776
  C      -5.419734     -7.129510      2.553677
  N      -5.839453     -5.745840      2.792670
  Mo     -4.406619     -4.311777      3.164794
  N      -2.859249     -4.902419      4.404257
  C      -1.763860     -5.741571      3.926624
  C      -2.363260     -6.819300      3.053620
  H      -1.256651     -6.213538      4.780612
  H      -1.006060     -5.153053      3.379610
  H      -2.980698     -7.481738      3.674411
  H      -1.583721     -7.428916      2.568415
  H      -6.257521     -7.706020      2.133642
  H      -5.132950     -7.613313      3.506425
  H      -4.616895     -6.851608      0.579165
  H      -3.835035     -8.163951      1.496328
  H      -2.411159     -3.643090     -0.133332
  H      -4.191483     -3.929971     -0.206654
  H      -1.373104     -5.513871      1.327966
  H      -2.376566     -6.253123      0.065634
  C      -1.992233     -2.638837      2.228919
  C      -0.741145     -2.702491      1.569929
  C       0.284445     -1.826317      1.884911
  C       0.101818     -0.855281      2.881909
  C      -1.119136     -0.751120      3.523098
  C      -2.196905     -1.611577      3.211597
  C      -3.470125     -1.490210      3.875947
  O      -4.243094     -2.527609      4.013512
  C      -4.019468     -0.259180      4.422043
  F      -5.181194     -0.511031      5.095407
  S      -3.514570      1.285156      4.268036
  C      -7.147966     -5.520021      3.157153
  C      -7.911769     -6.553237      3.748883
  C      -9.205006     -6.338295      4.196342
  C      -9.800090     -5.076284      4.067152
  C      -9.099201     -4.053415      3.452438
  C      -7.785444     -4.236469      2.961933
  C      -7.095238     -3.170720      2.252260
  O      -5.836455     -3.143246      2.126451
  C      -7.775333     -2.066095      1.506960
  F      -9.123679     -2.190648      1.447948
  S      -7.032301     -0.838628      0.757328
  C      -2.629707     -4.220964      5.590089
  C      -1.307297     -3.976135      6.027975
  C      -1.040344     -3.183448      7.133881
  C      -2.086064     -2.609686      7.869063
  C      -3.394214     -2.881550      7.509452
  C      -3.704252     -3.705312      6.404370
  C      -5.061655     -4.101935      6.113261
  O      -5.432401     -4.500669      4.952686
  C      -6.123746     -4.216138      7.143249
  F      -7.316166     -4.469638      6.547545
  S      -6.040312     -4.129678      8.760942
  H      -0.553357     -3.476653      0.826538
  H       1.243786     -1.916226      1.373470
  H       0.920655     -0.191561      3.160232
  H      -1.257576     -0.015605      4.312021
  H      -7.449402     -7.523822      3.919230
  H      -9.745222     -7.151716      4.683368
  H     -10.803344     -4.894368      4.451912
  H      -9.565806     -3.075858      3.371180
  H      -0.470255     -4.347842      5.440752
  H      -0.002966     -2.975594      7.400817
  H      -1.875635     -1.946890      8.707688
  H      -4.210248     -2.431080      8.067952
  N      -4.612744     -4.575998      0.502553
  N      -4.777005     -5.142817     -0.929250
  H      -5.569463     -5.113100     -1.558590
  H      -3.931025     -5.492017     -1.370601
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.645682994569
  N      -3.008136     -3.530528      1.910016
  C      -2.965342     -4.209126      0.643585
  C      -2.401480     -5.609151      0.956749
  N      -3.231781     -6.191048      2.034205
  C      -4.264454     -7.149154      1.573673
  C      -5.418699     -7.127137      2.554773
  N      -5.836349     -5.743259      2.791809
  Mo     -4.405396     -4.311003      3.164901
  N      -2.861800     -4.895450      4.410216
  C      -1.765531     -5.732917      3.930655
  C      -2.364186     -6.813718      3.060488
  H      -1.255910     -6.204065      4.783729
  H      -1.008867     -5.144055      3.382628
  H      -2.981952     -7.474123      3.683146
  H      -1.584271     -7.425006      2.577970
  H      -6.255884     -7.704416      2.134588
  H      -5.133204     -7.611752      3.507460
  H      -4.612444     -6.849686      0.578718
  H      -3.837818     -8.163300      1.501781
  H      -2.420961     -3.661856     -0.143898
  H      -4.197782     -3.899193     -0.230669
  H      -1.371798     -5.516014      1.327532
  H      -2.373662     -6.261832      0.069564
  C      -1.994928     -2.641272      2.221506
  C      -0.746083     -2.703934      1.557994
  C       0.281340     -1.829468      1.871247
  C       0.103661     -0.860847      2.871511
  C      -1.114919     -0.757028      3.516860
  C      -2.195215     -1.615302      3.206932
  C      -3.464068     -1.493874      3.879465
  O      -4.241225     -2.528297      4.015698
  C      -4.005618     -0.264476      4.437963
  F      -5.162190     -0.517974      5.119762
  S      -3.499508      1.279923      4.289953
  C      -7.146713     -5.520367      3.156302
  C      -7.910391     -6.555137      3.744278
  C      -9.204409     -6.341344      4.191574
  C      -9.799391     -5.079267      4.066780
  C      -9.098153     -4.054682      3.454571
  C      -7.784807     -4.237706      2.964282
  C      -7.093004     -3.169712      2.259552
  O      -5.833994     -3.142140      2.139388
  C      -7.771453     -2.062511      1.517730
  F      -9.118240     -2.194705      1.444940
  S      -7.027530     -0.825297      0.784710
  C      -2.633086     -4.215700      5.596926
  C      -1.311615     -3.970731      6.037262
  C      -1.047782     -3.176073      7.142603
  C      -2.095354     -2.600946      7.874151
  C      -3.402779     -2.874789      7.513046
  C      -3.709029     -3.700762      6.408846
  C      -5.064739     -4.101746      6.115167
  O      -5.432499     -4.497926      4.953042
  C      -6.124898     -4.224740      7.145035
  F      -7.318227     -4.475962      6.549983
  S      -6.037003     -4.149822      8.763109
  H      -0.561162     -3.476094      0.812083
  H       1.238578     -1.919093      1.355867
  H       0.924276     -0.198987      3.148888
  H      -1.250248     -0.022830      4.307489
  H      -7.449324     -7.526722      3.911914
  H      -9.744863     -7.156598      4.675192
  H     -10.802608     -4.898520      4.452081
  H      -9.564145     -3.076572      3.375458
  H      -0.473042     -4.342242      5.452111
  H      -0.011177     -2.966910      7.411383
  H      -1.886646     -1.935483      8.711039
  H      -4.220516     -2.424141      8.069027
  N      -4.608494     -4.555025      0.461511
  N      -4.775976     -5.153837     -0.950234
  H      -5.567008     -5.116072     -1.580136
  H      -3.930201     -5.513552     -1.381985
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.657794463167
  N      -3.011228     -3.532826      1.905414
  C      -2.965336     -4.220822      0.643135
  C      -2.401226     -5.614558      0.957442
  N      -3.231734     -6.191485      2.036622
  C      -4.265288     -7.147458      1.575348
  C      -5.418506     -7.125657      2.555783
  N      -5.833832     -5.741385      2.791153
  Mo     -4.403990     -4.310346      3.165426
  N      -2.864093     -4.889592      4.415795
  C      -1.767377     -5.725896      3.934512
  C      -2.366016     -6.809359      3.067237
  H      -1.255369     -6.196447      4.786556
  H      -1.011935     -5.136799      3.385204
  H      -2.984322     -7.467596      3.691673
  H      -1.585916     -7.422500      2.587319
  H      -6.255454     -7.703113      2.135412
  H      -5.134012     -7.611240      3.508246
  H      -4.609839     -6.847639      0.578716
  H      -3.840509     -8.162748      1.505822
  H      -2.429216     -3.679676     -0.153605
  H      -4.202768     -3.865375     -0.252579
  H      -1.371187     -5.519421      1.326732
  H      -2.372416     -6.271271      0.073350
  C      -1.997843     -2.642548      2.213705
  C      -0.751434     -2.703481      1.545263
  C       0.277630     -1.830460      1.856780
  C       0.104836     -0.864585      2.860551
  C      -1.111243     -0.761721      3.510440
  C      -2.193804     -1.618134      3.202258
  C      -3.458309     -1.497020      3.882975
  O      -4.239252     -2.528704      4.017846
  C      -3.992550     -0.269483      4.453555
  F      -5.143901     -0.525011      5.143549
  S      -3.485644      1.275020      4.311110
  C      -7.145972     -5.520831      3.155787
  C      -7.909460     -6.556643      3.740935
  C      -9.204310     -6.343579      4.187804
  C      -9.799197     -5.081599      4.065995
  C      -9.097559     -4.055790      3.455443
  C      -7.784554     -4.239159      2.965840
  C      -7.090612     -3.169644      2.265267
  O      -5.831114     -3.143271      2.152066
  C      -7.765977     -2.060244      1.526089
  F      -9.111229     -2.199526      1.438983
  S      -7.020707     -0.813850      0.809670
  C      -2.635992     -4.211256      5.603278
  C      -1.315428     -3.966081      6.045768
  C      -1.054599     -3.169435      7.150531
  C      -2.103953     -2.593064      7.878593
  C      -3.410712     -2.868932      7.516210
  C      -3.713376     -3.697063      6.412922
  C      -5.067480     -4.102351      6.116958
  O      -5.432343     -4.496079      4.953267
  C      -6.125776     -4.233619      7.146600
  F      -7.319977     -4.482755      6.552247
  S      -6.033461     -4.169808      8.764940
  H      -0.569405     -3.473295      0.796437
  H       1.232640     -1.919308      1.337157
  H       0.927057     -0.204330      3.136908
  H      -1.243372     -0.029115      4.303034
  H      -7.449707     -7.529099      3.906729
  H      -9.745086     -7.160213      4.668678
  H     -10.802487     -4.901726      4.451454
  H      -9.562923     -3.077190      3.377343
  H      -0.475435     -4.337508      5.462587
  H      -0.018751     -2.958982      7.421132
  H      -1.896888     -1.925008      8.713796
  H      -4.230056     -2.418178      8.069870
  N      -4.602277     -4.533666      0.424019
  N      -4.771749     -5.163710     -0.964401
  H      -5.562268     -5.116690     -1.593543
  H      -3.926532     -5.533146     -1.387657
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.669636286354
  N      -3.014126     -3.534081      1.900784
  C      -2.965708     -4.231483      0.642160
  C      -2.401810     -5.620346      0.958146
  N      -3.232602     -6.192211      2.039338
  C      -4.266766     -7.146335      1.576925
  C      -5.419091     -7.124981      2.556814
  N      -5.832040     -5.740215      2.790660
  Mo     -4.402550     -4.309759      3.166252
  N      -2.866019     -4.884942      4.420950
  C      -1.769301     -5.720579      3.938133
  C      -2.368653     -6.806233      3.073727
  H      -1.254920     -6.190708      4.789050
  H      -1.015143     -5.131394      3.387269
  H      -2.987713     -7.462212      3.699797
  H      -1.588592     -7.421374      2.596224
  H      -6.256100     -7.702153      2.136242
  H      -5.135350     -7.611577      3.508968
  H      -4.608997     -6.845538      0.579240
  H      -3.843060     -8.162323      1.508659
  H      -2.435574     -3.696143     -0.161975
  H      -4.206488     -3.828891     -0.272311
  H      -1.371419     -5.523543      1.325903
  H      -2.372740     -6.280964      0.077092
  C      -2.000845     -2.642788      2.205743
  C      -0.756970     -2.701426      1.532103
  C       0.273571     -1.829671      1.841899
  C       0.105569     -0.866752      2.849322
  C      -1.107921     -0.765305      3.503975
  C      -2.192543     -1.620124      3.197685
  C      -3.452761     -1.499549      3.886397
  O      -4.237221     -2.528573      4.019947
  C      -3.980094     -0.273883      4.468559
  F      -5.126208     -0.531619      5.166443
  S      -3.472597      1.270689      4.331120
  C      -7.145775     -5.521484      3.155528
  C      -7.908962     -6.557905      3.738862
  C      -9.204651     -6.345302      4.185085
  C      -9.799578     -5.083590      4.064859
  C      -9.097618     -4.057015      3.455106
  C      -7.784850     -4.240913      2.966567
  C      -7.088508     -3.170483      2.269432
  O      -5.828359     -3.146035      2.163990
  C      -7.759881     -2.059243      1.532153
  F      -9.103605     -2.205319      1.430462
  S      -7.013249     -0.804109      0.832149
  C      -2.638415     -4.207725      5.609052
  C      -1.318701     -3.962311      6.053472
  C      -1.060692     -3.163693      7.157621
  C      -2.111727     -2.586120      7.882360
  C      -3.417866     -2.863966      7.518856
  C      -3.717225     -3.694188      6.416503
  C      -5.069844     -4.103513      6.118585
  O      -5.432179     -4.494955      4.953460
  C      -6.126408     -4.242307      7.148099
  F      -7.321453     -4.489346      6.554495
  S      -6.029685     -4.189031      8.766580
  H      -0.577903     -3.468648      0.780076
  H       1.226274     -1.917374      1.317849
  H       0.929245     -0.207888      3.124609
  H      -1.236782     -0.034465      4.298691
  H      -7.450364     -7.531031      3.903657
  H      -9.745727     -7.162912      4.663931
  H     -10.803048     -4.904354      4.450126
  H      -9.562493     -3.078060      3.376935
  H      -0.477424     -4.333837      5.472167
  H      -0.025560     -2.952065      7.429998
  H      -1.906221     -1.915577      8.715951
  H      -4.238700     -2.413118      8.070372
  N      -4.594024     -4.511988      0.389899
  N      -4.764311     -5.172472     -0.972623
  H      -5.555024     -5.114988     -1.599924
  H      -3.920032     -5.550765     -1.388754
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.681172210170
  N      -3.016796     -3.534403      1.896206
  C      -2.966501     -4.240994      0.640866
  C      -2.403284     -5.626146      0.959014
  N      -3.234339     -6.193139      2.042288
  C      -4.268839     -7.145727      1.578515
  C      -5.420361     -7.124979      2.557986
  N      -5.831009     -5.739673      2.790305
  Mo     -4.401208     -4.309200      3.167245
  N      -2.867548     -4.881492      4.425657
  C      -1.771264     -5.716925      3.941458
  C      -2.372021     -6.804262      3.079839
  H      -1.254510     -6.186748      4.791172
  H      -1.018437     -5.127825      3.388757
  H      -2.992035     -7.457927      3.707374
  H      -1.592262     -7.421519      2.604475
  H      -6.257665     -7.701527      2.137227
  H      -5.137178     -7.612529      3.509818
  H      -4.609779     -6.843361      0.580345
  H      -3.845493     -8.162008      1.510505
  H      -2.439770     -3.711000     -0.168605
  H      -4.209071     -3.790221     -0.289830
  H      -1.372598     -5.527824      1.325320
  H      -2.374467     -6.290454      0.080864
  C      -2.003829     -2.642193      2.197887
  C      -0.762496     -2.698168      1.518930
  C       0.269392     -1.827580      1.827035
  C       0.106063     -0.867698      2.838141
  C      -1.104796     -0.767950      3.497621
  C      -2.191322     -1.621390      3.193340
  C      -3.447380     -1.501438      3.889646
  O      -4.235212     -2.527761      4.021945
  C      -3.968136     -0.277473      4.482724
  F      -5.109079     -0.537400      5.188117
  S      -3.460089      1.267079      4.349657
  C      -7.146089     -5.522348      3.155484
  C      -7.908800     -6.559021      3.738087
  C      -9.205298     -6.346763      4.183502
  C      -9.800543     -5.085519      4.063488
  C      -9.098477     -4.058597      3.453663
  C      -7.785807     -4.243036      2.966473
  C      -7.087091     -3.172182      2.272112
  O      -5.826241     -3.149791      2.174705
  C      -7.754161     -2.059469      1.536087
  F      -9.096311     -2.212317      1.419775
  S      -7.006556     -0.795883      0.852166
  C      -2.640380     -4.205125      5.614188
  C      -1.321433     -3.959503      6.060363
  C      -1.065974     -3.158980      7.163853
  C      -2.118541     -2.580170      7.885463
  C      -3.424106     -2.859837      7.520962
  C      -3.720524     -3.692054      6.419546
  C      -5.071817     -4.104968      6.120033
  O      -5.432204     -4.494338      4.953711
  C      -6.126793     -4.250367      7.149665
  F      -7.322686     -4.495102      6.556885
  S      -6.025644     -4.206983      8.768163
  H      -0.586475     -3.462664      0.763548
  H       1.219757     -1.913914      1.298499
  H       0.931073     -0.210054      3.112324
  H      -1.230361     -0.038939      4.294498
  H      -7.451031     -7.532542      3.902697
  H      -9.746539     -7.164995      4.661083
  H     -10.804293     -4.906760      4.448262
  H      -9.563143     -3.079498      3.374390
  H      -0.479042     -4.331374      5.480835
  H      -0.031489     -2.946395      7.437936
  H      -1.914475     -1.907295      8.717543
  H      -4.246284     -2.408854      8.070505
  N      -4.583662     -4.490029      0.358791
  N      -4.753659     -5.180171     -0.976133
  H      -5.545009     -5.111042     -1.600819
  H      -3.910678     -5.566356     -1.386697
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.692334256505
  N      -3.019286     -3.533956      1.891762
  C      -2.967788     -4.249363      0.639350
  C      -2.405648     -5.631641      0.960090
  N      -3.236877     -6.194149      2.045400
  C      -4.271449     -7.145536      1.580230
  C      -5.422184     -7.125483      2.559446
  N      -5.830664     -5.739609      2.790094
  Mo     -4.400047     -4.308629      3.168259
  N      -2.868727     -4.879073      4.429893
  C      -1.773263     -5.714714      3.944423
  C      -2.376024     -6.803243      3.085491
  H      -1.254114     -6.184278      4.792876
  H      -1.021811     -5.125883      3.389606
  H      -2.997149     -7.454550      3.714351
  H      -1.596863     -7.422712      2.611919
  H      -6.259959     -7.701198      2.138558
  H      -5.139422     -7.613839      3.511003
  H      -4.611966     -6.841056      0.582069
  H      -3.847874     -8.161771      1.511614
  H      -2.441722     -3.724224     -0.173348
  H      -4.210812     -3.750003     -0.305248
  H      -1.374755     -5.531741      1.325083
  H      -2.377367     -6.299412      0.084697
  C      -2.006743     -2.640980      2.190358
  C      -0.767886     -2.694108      1.506112
  C       0.265261     -1.824667      1.812603
  C       0.106468     -0.867807      2.827339
  C      -1.101774     -0.769879      3.491556
  C      -2.190082     -1.622087      3.189320
  C      -3.442174     -1.502745      3.892646
  O      -4.233321     -2.526277      4.023723
  C      -3.956636     -0.280243      4.495907
  F      -5.092549     -0.542223      5.208386
  S      -3.447983      1.264196      4.366638
  C      -7.146829     -5.523389      3.155661
  C      -7.908832     -6.559999      3.738646
  C      -9.206091     -6.348086      4.183130
  C      -9.802050     -5.087553      4.062008
  C      -9.100193     -4.060666      3.451238
  C      -7.787470     -4.245547      2.965616
  C      -7.086632     -3.174658      2.273397
  O      -5.825138     -3.153962      2.183854
  C      -7.749641     -2.060865      1.538067
  F      -9.090083     -2.220694      1.407240
  S      -7.001732     -0.788977      0.869810
  C      -2.641936     -4.203352      5.618659
  C      -1.323646     -3.957659      6.066453
  C      -1.070387     -3.155390      7.169275
  C      -2.124282     -2.575265      7.888003
  C      -3.429334     -2.856460      7.522599
  C      -3.723242     -3.690501      6.422073
  C      -5.073391     -4.106439      6.121310
  O      -5.432500     -4.493969      4.954077
  C      -6.126889     -4.257482      7.151366
  F      -7.323686     -4.499551      6.559515
  S      -6.021282     -4.223395      8.769773
  H      -0.594960     -3.455830      0.747339
  H       1.213311     -1.909539      1.279652
  H       0.932722     -0.211282      3.100426
  H      -1.224070     -0.042688      4.290558
  H      -7.451450     -7.533585      3.903853
  H      -9.747274     -7.166631      4.660233
  H     -10.806167     -4.909189      4.446031
  H      -9.565035     -3.081693      3.369881
  H      -0.480340     -4.330151      5.488586
  H      -0.036462     -2.942176      7.444976
  H      -1.921485     -1.900293      8.718717
  H      -4.252678     -2.405278      8.070360
  N      -4.571251     -4.467882      0.330178
  N      -4.739918     -5.186996     -0.976351
  H      -5.532075     -5.105143     -1.597957
  H      -3.898522     -5.579987     -1.382978
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.703045203699
  N      -3.021683     -3.532937      1.887532
  C      -2.969624     -4.256677      0.637610
  C      -2.408854     -5.636623      0.961311
  N      -3.240135     -6.195134      2.048596
  C      -4.274557     -7.145686      1.582161
  C      -5.424416     -7.126337      2.561347
  N      -5.830851     -5.739848      2.790057
  Mo     -4.399091     -4.308017      3.169158
  N      -2.869663     -4.877416      4.433623
  C      -1.775315     -5.713611      3.946969
  C      -2.380558     -6.802917      3.090646
  H      -1.253736     -6.182895      4.794130
  H      -1.025283     -5.125221      3.389779
  H      -3.002888     -7.451818      3.720762
  H      -1.602308     -7.424690      2.618484
  H      -6.262786     -7.701135      2.140460
  H      -5.141971     -7.615256      3.512721
  H      -4.615337     -6.838643      0.584423
  H      -3.850315     -8.161609      1.512259
  H      -2.441458     -3.735952     -0.176262
  H      -4.212103     -3.708844     -0.318822
  H      -1.377856     -5.534910      1.325126
  H      -2.381184     -6.307687      0.088577
  C      -2.009562     -2.639382      2.183312
  C      -0.773059     -2.689628      1.493939
  C       0.261291     -1.821366      1.798956
  C       0.106872     -0.867452      2.817210
  C      -1.098829     -0.771333      3.485951
  C      -2.188809     -1.622401      3.185697
  C      -3.437205     -1.503599      3.895347
  O      -4.231642     -2.524280      4.025117
  C      -3.945647     -0.282353      4.508066
  F      -5.076762     -0.546216      5.227154
  S      -3.436333      1.261911      4.382167
  C      -7.147874     -5.524533      3.156121
  C      -7.908889     -6.560778      3.740595
  C      -9.206862     -6.349258      4.184065
  C      -9.803990     -5.089713      4.060587
  C      -9.102704     -4.063220      3.447991
  C      -7.789782     -4.248418      2.964104
  C      -7.087213     -3.177811      2.273388
  O      -5.825213     -3.158130      2.191221
  C      -7.746832     -2.063370      1.538256
  F      -9.085340     -2.230569      1.393117
  S      -6.999463     -0.783218      0.885201
  C      -2.643148     -4.202219      5.622461
  C      -1.325390     -3.956687      6.071754
  C      -1.073936     -3.152936      7.173960
  C      -2.128916     -2.571416      7.890117
  C      -3.433532     -2.853747      7.523887
  C      -3.725388     -3.689350      6.424143
  C      -5.074584     -4.107720      6.122429
  O      -5.433050     -4.493615      4.954563
  C      -6.126664     -4.263523      7.153192
  F      -7.324472     -4.502470      6.562399
  S      -6.016577     -4.238292      8.771422
  H      -0.603211     -3.448585      0.731833
  H       1.207101     -1.904784      1.261776
  H       0.934311     -0.212002      3.089261
  H      -1.217953     -0.045907      4.286982
  H      -7.451417     -7.534078      3.907161
  H      -9.747713     -7.167827      4.661493
  H     -10.808546     -4.911712      4.443645
  H      -9.568147     -3.084666      3.363611
  H      -0.481385     -4.330057      5.495407
  H      -0.040468     -2.939485      7.451189
  H      -1.927170     -1.894674      8.719666
  H      -4.257841     -2.402309      8.070093
  N      -4.556981     -4.445637      0.303466
  N      -4.723331     -5.193112     -0.974662
  H      -5.516222     -5.097620     -1.593029
  H      -3.883658     -5.591673     -1.378950
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.713224815365
  N      -3.024059     -3.531561      1.883611
  C      -2.971993     -4.263024      0.635609
  C      -2.412844     -5.641015      0.962566
  N      -3.244053     -6.196033      2.051790
  C      -4.278150     -7.146134      1.584336
  C      -5.426943     -7.127426      2.563803
  N      -5.831419     -5.740249      2.790245
  Mo     -4.398318     -4.307373      3.169845
  N      -2.870486     -4.876271      4.436812
  C      -1.777457     -5.713296      3.949043
  C      -2.385534     -6.803061      3.095285
  H      -1.253406     -6.182230      4.794898
  H      -1.028896     -5.125491      3.389258
  H      -3.009099     -7.449494      3.726668
  H      -1.608514     -7.427227      2.624149
  H      -6.266008     -7.701334      2.143140
  H      -5.144697     -7.616595      3.515115
  H      -4.619727     -6.836195      0.587367
  H      -3.852939     -8.161552      1.512644
  H      -2.438978     -3.746352     -0.177470
  H      -4.213295     -3.667115     -0.330898
  H      -1.381846     -5.537161      1.325334
  H      -2.385690     -6.315285      0.092461
  C      -2.012262     -2.637643      2.176867
  C      -0.777969     -2.685080      1.482621
  C       0.257546     -1.818039      1.786339
  C       0.107303     -0.866945      2.807941
  C      -1.095981     -0.772543      3.480917
  C      -2.187514     -1.622543      3.182524
  C      -3.432553     -1.504189      3.897740
  O      -4.230249     -2.522046      4.025977
  C      -3.935285     -0.284094      4.519237
  F      -5.061907     -0.549705      5.244416
  S      -3.425307      1.259983      4.396446
  C      -7.149110     -5.525708      3.156989
  C      -7.908815     -6.561266      3.744061
  C      -9.207445     -6.350168      4.186506
  C      -9.806193     -5.091906      4.059490
  C      -9.105857     -4.066166      3.444149
  C      -7.792627     -4.251596      2.962095
  C      -7.088760     -3.181552      2.272179
  O      -5.826432     -3.162084      2.196736
  C      -7.745906     -2.066959      1.536751
  F      -9.082177     -2.242059      1.377504
  S      -6.999975     -0.778553      0.898382
  C      -2.644105     -4.201527      5.625604
  C      -1.326754     -3.956418      6.076280
  C      -1.076720     -3.151499      7.177974
  C      -2.132533     -2.568557      7.891914
  C      -3.436797     -2.851600      7.524926
  C      -3.727037     -3.688451      6.425811
  C      -5.075456     -4.108721      6.123401
  O      -5.433793     -4.493145      4.955135
  C      -6.126127     -4.268535      7.155095
  F      -7.325088     -4.503878      6.565509
  S      -6.011555     -4.251859      8.773079
  H      -0.611098     -3.441323      0.717304
  H       1.201225     -1.900073      1.245187
  H       0.935878     -0.212548      3.079032
  H      -1.212097     -0.048776      4.283832
  H      -7.450798     -7.533937      3.912734
  H      -9.747666     -7.168465      4.665096
  H     -10.811234     -4.914246      4.441442
  H      -9.572314     -3.088331      3.355856
  H      -0.482250     -4.330854      5.501296
  H      -0.043608     -2.938201      7.456639
  H      -1.931602     -1.890422      8.720542
  H      -4.261873     -2.399883      8.069835
  N      -4.541104     -4.423302      0.278061
  N      -4.704160     -5.198452     -0.972296
  H      -5.497458     -5.088606     -1.587564
  H      -3.866156     -5.601140     -1.375727
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.722783330812
  N      -3.026458     -3.530026      1.880065
  C      -2.974820     -4.268488      0.633306
  C      -2.417569     -5.644834      0.963738
  N      -3.248587     -6.196817      2.054915
  C      -4.282243     -7.146839      1.586741
  C      -5.429696     -7.128683      2.566886
  N      -5.832257     -5.740726      2.790718
  Mo     -4.397682     -4.306737      3.170269
  N      -2.871313     -4.875428      4.439442
  C      -1.779720     -5.713502      3.950614
  C      -2.390883     -6.803506      3.099415
  H      -1.253146     -6.181980      4.795162
  H      -1.032696     -5.126385      3.388046
  H      -3.015656     -7.447393      3.732153
  H      -1.615404     -7.430156      2.628945
  H      -6.269548     -7.701804      2.146760
  H      -5.147471     -7.617750      3.518254
  H      -4.625034     -6.833761      0.590829
  H      -3.855862     -8.161611      1.512876
  H      -2.434261     -3.755620     -0.177084
  H      -4.214705     -3.625074     -0.341857
  H      -1.386667     -5.538489      1.325564
  H      -2.390747     -6.322324      0.096316
  C      -2.014817     -2.635964      2.171079
  C      -0.782573     -2.680717      1.472289
  C       0.254060     -1.814912      1.774910
  C       0.107746     -0.866481      2.799641
  C      -1.093287     -0.773670      3.476514
  C      -2.186228     -1.622687      3.179821
  C      -3.428293     -1.504710      3.899836
  O      -4.229189     -2.519871      4.026160
  C      -3.925682     -0.285793      4.529524
  F      -5.048164     -0.553104      5.260252
  S      -3.415114      1.258140      4.409751
  C      -7.150451     -5.526860      3.158411
  C      -7.908503     -6.561368      3.749198
  C      -9.207724     -6.350641      4.190662
  C      -9.808498     -5.093958      4.058964
  C      -9.109472     -4.069361      3.439909
  C      -7.795870     -4.255028      2.959745
  C      -7.091107     -3.185848      2.269840
  O      -5.828630     -3.165811      2.200433
  C      -7.746790     -2.071663      1.533599
  F      -9.080461     -2.255328      1.360423
  S      -7.003228     -0.774966      0.909421
  C      -2.644884     -4.201095      5.628109
  C      -1.327824     -3.956669      6.080042
  C      -1.078856     -3.150922      7.181368
  C      -2.135258     -2.566581      7.893473
  C      -3.439256     -2.849925      7.525794
  C      -3.728275     -3.687684      6.427122
  C      -5.076074     -4.109424      6.124239
  O      -5.434659     -4.492498      4.955758
  C      -6.125308     -4.272648      7.157030
  F      -7.325579     -4.503902      6.568810
  S      -6.006251     -4.264380      8.774710
  H      -0.618482     -3.434324      0.703928
  H       1.195752     -1.895660      1.230093
  H       0.937397     -0.213106      3.069858
  H      -1.206629     -0.051416      4.281127
  H      -7.449551     -7.533090      3.920728
  H      -9.747022     -7.168342      4.671294
  H     -10.814040     -4.916588      4.439727
  H      -9.577309     -3.092529      3.346829
  H      -0.482995     -4.332285      5.506256
  H      -0.046006     -2.938124      7.461374
  H      -1.934905     -1.887459      8.721452
  H      -4.264912     -2.397944      8.069680
  N      -4.523899     -4.400886      0.253421
  N      -4.682675     -5.202876     -0.970228
  H      -5.475847     -5.078194     -1.582818
  H      -3.846058     -5.607997     -1.374151
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.731633473952
  N      -3.028883     -3.528493      1.876906
  C      -2.978003     -4.273151      0.630663
  C      -2.423022     -5.648154      0.964718
  N      -3.253716     -6.197463      2.057935
  C      -4.286866     -7.147727      1.589337
  C      -5.432648     -7.130060      2.570621
  N      -5.833305     -5.741237      2.791537
  Mo     -4.397114     -4.306162      3.170427
  N      -2.872206     -4.874720      4.441525
  C      -1.782111     -5.714022      3.951667
  C      -2.396545     -6.804124      3.103055
  H      -1.252950     -6.181920      4.794909
  H      -1.036711     -5.127656      3.386154
  H      -3.022452     -7.445374      3.737294
  H      -1.622908     -7.433353      2.632918
  H      -6.273385     -7.702539      2.151413
  H      -5.150182     -7.618687      3.522131
  H      -4.631196     -6.831288      0.594729
  H      -3.859182     -8.161744      1.512964
  H      -2.427310     -3.763980     -0.175215
  H      -4.216695     -3.583008     -0.352096
  H      -1.392272     -5.538991      1.325629
  H      -2.396367     -6.328979      0.100117
  C      -2.017205     -2.634456      2.165942
  C      -0.786826     -2.676652      1.463009
  C       0.250855     -1.812060      1.764770
  C       0.108154     -0.866121      2.792380
  C      -1.090829     -0.774793      3.472777
  C      -2.184996     -1.622939      3.177584
  C      -3.424478     -1.505317      3.901670
  O      -4.228469     -2.518010      4.025561
  C      -3.916946     -0.287760      4.539120
  F      -5.035640     -0.556860      5.274863
  S      -3.405956      1.256127      4.422474
  C      -7.151837     -5.527950      3.160516
  C      -7.907900     -6.560998      3.756129
  C      -9.207638     -6.350498      4.196681
  C      -9.810777     -5.095679      4.059166
  C      -9.113386     -4.072658      3.435392
  C      -7.799377     -4.258664      2.957160
  C      -7.094037     -3.190706      2.266408
  O      -5.831578     -3.169438      2.202406
  C      -7.749202     -2.077538      1.528763
  F      -9.079861     -2.270544      1.341678
  S      -7.008903     -0.772490      0.918368
  C      -2.645522     -4.200765      5.630014
  C      -1.328650     -3.957268      6.083072
  C      -1.080437     -3.151043      7.184203
  C      -2.137204     -2.565383      7.894871
  C      -3.441017     -2.848643      7.526558
  C      -3.729165     -3.686950      6.428124
  C      -5.076478     -4.109833      6.124972
  O      -5.435581     -4.491646      4.956428
  C      -6.124222     -4.276003      7.159002
  F      -7.325964     -4.502663      6.572307
  S      -6.000654     -4.276155      8.776314
  H      -0.625203     -3.427711      0.691799
  H       1.190734     -1.891615      1.216636
  H       0.938796     -0.213709      3.061833
  H      -1.201696     -0.053886      4.278882
  H      -7.447707     -7.531482      3.931281
  H      -9.745754     -7.167234      4.680259
  H     -10.816821     -4.918503      4.438682
  H      -9.582916     -3.097101      3.336649
  H      -0.483638     -4.334110      5.510317
  H      -0.047765     -2.939048      7.465463
  H      -1.937200     -1.885695      8.722493
  H      -4.267085     -2.396446      8.069709
  N      -4.505699     -4.378484      0.229099
  N      -4.659256     -5.206350     -0.969132
  H      -5.451621     -5.066624     -1.579696
  H      -3.823521     -5.611904     -1.374816
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.739705149262
  N      -3.031290     -3.527095      1.874120
  C      -2.981396     -4.277072      0.627680
  C      -2.429212     -5.651060      0.965432
  N      -3.259424     -6.197935      2.060849
  C      -4.292048     -7.148679      1.592063
  C      -5.435792     -7.131533      2.574984
  N      -5.834537     -5.741788      2.792758
  Mo     -4.396536     -4.305714      3.170364
  N      -2.873170     -4.874040      4.443116
  C      -1.784612     -5.714715      3.952218
  C      -2.402464     -6.804819      3.106229
  H      -1.252781     -6.181916      4.794139
  H      -1.040946     -5.129123      3.383616
  H      -3.029400     -7.443345      3.742147
  H      -1.630963     -7.436714      2.636104
  H      -6.277517     -7.703532      2.157108
  H      -5.152725     -7.619439      3.526662
  H      -4.638164     -6.828630      0.598990
  H      -3.862965     -8.161848      1.512821
  H      -2.418116     -3.771648     -0.171931
  H      -4.219645     -3.541254     -0.362020
  H      -1.398618     -5.538840      1.325352
  H      -2.402674     -6.335406      0.103848
  C      -2.019403     -2.633172      2.161436
  C      -0.790673     -2.672921      1.454837
  C       0.247948     -1.809462      1.755995
  C       0.108463     -0.865828      2.786202
  C      -1.088700     -0.775918      3.469716
  C      -2.183869     -1.623352      3.175803
  C      -3.421144     -1.506126      3.903303
  O      -4.228072     -2.516650      4.024124
  C      -3.909164     -0.290249      4.548266
  F      -5.024397     -0.561380      5.288501
  S      -3.398012      1.253738      4.435046
  C      -7.153226     -5.528963      3.163406
  C      -7.907002     -6.560086      3.764938
  C      -9.207183     -6.349562      4.204636
  C      -9.812944     -5.096871      4.060154
  C      -9.117456     -4.075918      3.430641
  C      -7.803018     -4.262466      2.954409
  C      -7.097320     -3.196183      2.261889
  O      -5.835018     -3.173174      2.202751
  C      -7.752780     -2.084674      1.522175
  F      -9.079978     -2.287883      1.321061
  S      -7.016632     -0.771160      0.925295
  C      -2.646021     -4.200426      5.631380
  C      -1.329247     -3.958079      6.085425
  C      -1.081518     -3.151718      7.186543
  C      -2.138450     -2.564858      7.896171
  C      -3.442155     -2.847681      7.527278
  C      -3.729739     -3.686181      6.428865
  C      -5.076685     -4.109961      6.125645
  O      -5.436522     -4.490597      4.957187
  C      -6.122872     -4.278696      7.161066
  F      -7.326246     -4.500222      6.576065
  S      -5.994703     -4.287419      8.777935
  H      -0.631101     -3.421540      0.681003
  H       1.186212     -1.887909      1.204926
  H       0.939975     -0.214277      3.055018
  H      -1.197454     -0.056180      4.277095
  H      -7.445351     -7.529074      3.944493
  H      -9.743909     -7.164911      4.692076
  H     -10.819485     -4.919740      4.438362
  H      -9.588930     -3.101894      3.325330
  H      -0.484168     -4.336138      5.513534
  H      -0.048951     -2.940778      7.468968
  H      -1.938584     -1.885027      8.723735
  H      -4.268482     -2.395340      8.069976
  N      -4.486854     -4.356268      0.204731
  N      -4.634363     -5.208935     -0.969483
  H      -5.425131     -5.054276     -1.578889
  H      -3.798798     -5.612551     -1.378189
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.746951803728
  N      -3.033603     -3.525947      1.871690
  C      -2.984800     -4.280277      0.624403
  C      -2.436139     -5.653639      0.965853
  N      -3.265693     -6.198196      2.063680
  C      -4.297805     -7.149563      1.594840
  C      -5.439133     -7.133104      2.579899
  N      -5.835961     -5.742421      2.794427
  Mo     -4.395883     -4.305475      3.170155
  N      -2.874179     -4.873350      4.444307
  C      -1.787196     -5.715521      3.952309
  C      -2.408602     -6.805540      3.108963
  H      -1.252605     -6.181939      4.792875
  H      -1.045392     -5.130688      3.380495
  H      -3.036439     -7.441275      3.746738
  H      -1.639517     -7.440169      2.638532
  H      -6.281954     -7.704783      2.163782
  H      -5.155013     -7.620095      3.531701
  H      -4.645872     -6.825584      0.603529
  H      -3.867247     -8.161791      1.512296
  H      -2.406651     -3.778804     -0.167238
  H      -4.223888     -3.500221     -0.372035
  H      -1.405646     -5.538281      1.324615
  H      -2.409837     -6.341708      0.107494
  C      -2.021406     -2.632124      2.157557
  C      -0.794065     -2.669521      1.447845
  C       0.245339     -1.807051      1.748652
  C       0.108585     -0.865490      2.781123
  C      -1.087014     -0.776987      3.467319
  C      -2.182918     -1.623932      3.174467
  C      -3.418326     -1.507217      3.904808
  O      -4.227992     -2.515915      4.021837
  C      -3.902414     -0.293446      4.557207
  F      -5.014478     -0.566997      5.301429
  S      -3.391445      1.250822      4.447885
  C      -7.154587     -5.529899      3.167161
  C      -7.905835     -6.558578      3.775682
  C      -9.206371     -6.347674      4.214577
  C      -9.814927     -5.097353      4.061979
  C      -9.121557     -4.079019      3.425697
  C      -7.806681     -4.266406      2.951546
  C      -7.100743     -3.202357      2.256286
  O      -5.838709     -3.177258      2.201549
  C      -7.757144     -2.093161      1.513759
  F      -9.080381     -2.307511      1.298305
  S      -7.026015     -0.771032      0.930258
  C      -2.646366     -4.200028      5.632283
  C      -1.329609     -3.959026      6.087169
  C      -1.082128     -3.152841      7.188443
  C      -2.139045     -2.564913      7.897409
  C      -3.442711     -2.846981      7.527986
  C      -3.730015     -3.685336      6.429385
  C      -5.076704     -4.109820      6.126310
  O      -5.437500     -4.489380      4.958104
  C      -6.121261     -4.280764      7.163320
  F      -7.326431     -4.496531      6.580206
  S      -5.988310     -4.298326      8.779648
  H      -0.636021     -3.415852      0.671667
  H       1.182215     -1.884467      1.195064
  H       0.940795     -0.214632      3.049430
  H      -1.194086     -0.058214      4.275729
  H      -7.442579     -7.525834      3.960420
  H      -9.741554     -7.161157      4.706810
  H     -10.821949     -4.920059      4.438818
  H      -9.595165     -3.106777      3.312899
  H      -0.484563     -4.338263      5.515978
  H      -0.049597     -2.943156      7.471937
  H      -1.939121     -1.885339      8.725196
  H      -4.269154     -2.394557      8.070494
  N      -4.467701     -4.334462      0.180002
  N      -4.608471     -5.210735     -0.971693
  H      -5.396764     -5.041583     -1.581032
  H      -3.772174     -5.609576     -1.384740
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.753353772167
  N      -3.035731     -3.525149      1.869592
  C      -2.987981     -4.282778      0.620898
  C      -2.443760     -5.655990      0.965973
  N      -3.272483     -6.198217      2.066467
  C      -4.304130     -7.150251      1.597588
  C      -5.442674     -7.134789      2.585270
  N      -5.837587     -5.743198      2.796598
  Mo     -4.395085     -4.305541      3.169906
  N      -2.875176     -4.872675      4.445219
  C      -1.789818     -5.716447      3.952012
  C      -2.414909     -6.806273      3.111289
  H      -1.252387     -6.182047      4.791168
  H      -1.050005     -5.132329      3.376897
  H      -3.043517     -7.439183      3.751074
  H      -1.648511     -7.443681      2.640235
  H      -6.286694     -7.706306      2.171331
  H      -5.156960     -7.620771      3.537073
  H      -4.654235     -6.821944      0.608268
  H      -3.872036     -8.161442      1.511207
  H      -2.392941     -3.785583     -0.161149
  H      -4.229702     -3.460475     -0.382520
  H      -1.413245     -5.537642      1.323314
  H      -2.418044     -6.347955      0.111020
  C      -2.023218     -2.631281      2.154294
  C      -0.796951     -2.666419      1.442117
  C       0.243025     -1.804719      1.742799
  C       0.108417     -0.864932      2.777131
  C      -1.085897     -0.777879      3.465541
  C      -2.182222     -1.624633      3.173551
  C      -3.416058     -1.508627      3.906263
  O      -4.228220     -2.515866      4.018726
  C      -3.896759     -0.297473      4.566190
  F      -5.005895     -0.573969      5.313910
  S      -3.386390      1.247286      4.461394
  C      -7.155892     -5.530766      3.171846
  C      -7.904450     -6.556434      3.788360
  C      -9.205248     -6.344704      4.226472
  C      -9.816686     -5.096967      4.064615
  C      -9.125579     -4.081862      3.420569
  C      -7.810252     -4.270459      2.948625
  C      -7.104100     -3.209309      2.249630
  O      -5.842420     -3.181916      2.198878
  C      -7.761943     -2.103087      1.503488
  F      -9.080665     -2.329584      1.273233
  S      -7.036735     -0.772117      0.933408
  C      -2.646528     -4.199579      5.632826
  C      -1.329713     -3.960095      6.088415
  C      -1.082263     -3.154340      7.189973
  C      -2.139007     -2.565451      7.898608
  C      -3.442697     -2.846471      7.528704
  C      -3.729991     -3.684394      6.429737
  C      -5.076530     -4.109402      6.127035
  O      -5.438556     -4.488025      4.959281
  C      -6.119384     -4.282157      7.165886
  F      -7.326527     -4.491399      6.584879
  S      -5.981379     -4.308952      8.781549
  H      -0.639806     -3.410692      0.663954
  H       1.178768     -1.881192      1.187151
  H       0.941102     -0.214524      3.045049
  H      -1.191784     -0.059837      4.274710
  H      -7.439506     -7.521749      3.979040
  H      -9.738804     -7.155787      4.724407
  H     -10.824175     -4.919252      4.440001
  H      -9.601444     -3.111636      3.299349
  H      -0.484789     -4.340471      5.517771
  H      -0.049710     -2.946066      7.474432
  H      -1.938841     -1.886481      8.726860
  H      -4.269121     -2.393980      8.071239
  N      -4.448571     -4.313342      0.154671
  N      -4.582096     -5.211895     -0.976143
  H      -5.366986     -5.028969     -1.586683
  H      -3.744018     -5.602562     -1.394992
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.758925722002
  N      -3.037580     -3.524793      1.867809
  C      -2.990716     -4.284581      0.617242
  C      -2.451993     -5.658223      0.965768
  N      -3.279707     -6.197968      2.069245
  C      -4.310983     -7.150622      1.600227
  C      -5.446385     -7.136614      2.590995
  N      -5.839395     -5.744191      2.799353
  Mo     -4.394054     -4.306015      3.169766
  N      -2.876065     -4.872091      4.446018
  C      -1.792400     -5.717545      3.951436
  C      -2.421299     -6.807030      3.113236
  H      -1.252067     -6.182369      4.789102
  H      -1.054695     -5.134065      3.372980
  H      -3.050550     -7.437134      3.755131
  H      -1.657839     -7.447225      2.641232
  H      -6.291702     -7.708112      2.179631
  H      -5.158473     -7.621606      3.542603
  H      -4.663165     -6.817524      0.613137
  H      -3.877314     -8.160678      1.509362
  H      -2.377194     -3.792005     -0.153762
  H      -4.237322     -3.422774     -0.393720
  H      -1.421249     -5.537321      1.321307
  H      -2.427501     -6.354180      0.114334
  C      -2.024873     -2.630578      2.151624
  C      -0.799299     -2.663575      1.437722
  C       0.240990     -1.802353      1.738457
  C       0.107852     -0.863948      2.774160
  C      -1.085479     -0.778431      3.464292
  C      -2.181874     -1.625368      3.173005
  C      -3.414367     -1.510359      3.907748
  O      -4.228739     -2.516517      4.014866
  C      -3.892236     -0.302395      4.575443
  F      -4.998635     -0.582478      5.326199
  S      -3.382955      1.243081      4.475936
  C      -7.157098     -5.531576      3.177510
  C      -7.902920     -6.553654      3.802867
  C      -9.203904     -6.340583      4.240132
  C      -9.818219     -5.095614      4.067928
  C      -9.129420     -4.084368      3.415238
  C      -7.813606     -4.274603      2.945711
  C      -7.107175     -3.217091      2.242007
  O      -5.845919     -3.187345      2.194844
  C      -7.766813     -2.114498      1.491399
  F      -9.080375     -2.354216      1.245657
  S      -7.048449     -0.774399      0.934960
  C      -2.646450     -4.199135      5.633162
  C      -1.329514     -3.961328      6.089339
  C      -1.081906     -3.156166      7.191248
  C      -2.138338     -2.566353      7.899800
  C      -3.442103     -2.846062      7.529458
  C      -3.729637     -3.683342      6.429998
  C      -5.076138     -4.108681      6.127917
  O      -5.439720     -4.486557      4.960861
  C      -6.117231     -4.282748      7.168906
  F      -7.326544     -4.484486      6.590250
  S      -5.973833     -4.319302      8.783753
  H      -0.642325     -3.406132      0.658049
  H       1.175889     -1.877999      1.181260
  H       0.940738     -0.213676      3.041790
  H      -1.190734     -0.060857      4.273917
  H      -7.436269     -7.516845      4.000178
  H      -9.735840     -7.148703      4.744587
  H     -10.826174     -4.917187      4.441718
  H      -9.607588     -3.116376      3.284680
  H      -0.484796     -4.342832      5.519116
  H      -0.049276     -2.949412      7.476562
  H      -1.937765     -1.888245      8.728689
  H      -4.268381     -2.393438      8.072159
  N      -4.429808     -4.293273      0.128673
  N      -4.555858     -5.212595     -0.983103
  H      -5.336452     -5.016794     -1.596148
  H      -3.714895     -5.591028     -1.409481
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.763723068037
  N      -3.039063     -3.524950      1.866345
  C      -2.992805     -4.285692      0.613528
  C      -2.460711     -5.660454      0.965192
  N      -3.287222     -6.197435      2.072023
  C      -4.318274     -7.150612      1.602702
  C      -5.450194     -7.138624      2.596989
  N      -5.841325     -5.745480      2.802802
  Mo     -4.392677     -4.307012      3.169927
  N      -2.876727     -4.871721      4.446896
  C      -1.794832     -5.718901      3.950701
  C      -2.427640     -6.807836      3.114805
  H      -1.251584     -6.183091      4.786771
  H      -1.059322     -5.135934      3.368950
  H      -3.057402     -7.435233      3.758833
  H      -1.667328     -7.450760      2.641515
  H      -6.296891     -7.710240      2.188569
  H      -5.159443     -7.622742      3.548144
  H      -4.672577     -6.812282      0.618075
  H      -3.883009     -8.159426      1.506636
  H      -2.359846     -3.797948     -0.145287
  H      -4.246851     -3.388027     -0.405643
  H      -1.429440     -5.537799      1.318428
  H      -2.438427     -6.360364      0.117277
  C      -2.026420     -2.629927      2.149513
  C      -0.801105     -2.660946      1.434709
  C       0.239192     -1.799837      1.735605
  C       0.106764     -0.862316      2.772089
  C      -1.085893     -0.778443      3.463431
  C      -2.181976     -1.626007      3.172756
  C      -3.413291     -1.512380      3.909335
  O      -4.229527     -2.517852      4.010379
  C      -3.888905     -0.308213      4.585133
  F      -4.992713     -0.592623      5.338482
  S      -3.381259      1.238221      4.491783
  C      -7.158157     -5.532347      3.184161
  C      -7.901365     -6.550273      3.818941
  C      -9.202493     -6.335300      4.255159
  C      -9.819558     -5.093225      4.071636
  C      -9.132966     -4.086466      3.409645
  C      -7.816600     -4.278800      2.942876
  C      -7.109733     -3.225716      2.233565
  O      -5.848958     -3.193709      2.189595
  C      -7.771371     -2.127388      1.477604
  F      -9.079042     -2.381412      1.215536
  S      -7.060780     -0.777845      0.935154
  C      -2.646055     -4.198809      5.633485
  C      -1.328946     -3.962833      6.090170
  C      -1.081009     -3.158295      7.192408
  C      -2.137007     -2.567480      7.901005
  C      -3.440889     -2.845651      7.530271
  C      -3.728893     -3.682194      6.430274
  C      -5.075476     -4.107630      6.129083
  O      -5.440991     -4.485021      4.963010
  C      -6.114783     -4.282349      7.172531
  F      -7.326479     -4.475381      6.596483
  S      -5.965628     -4.329276      8.786389
  H      -0.643486     -3.402277      0.654146
  H       1.173569     -1.874826      1.177426
  H       0.939532     -0.211792      3.039492
  H      -1.191111     -0.061032      4.273173
  H      -7.433070     -7.511214      4.023463
  H      -9.732953     -7.139894      4.766778
  H     -10.828013     -4.913776      4.443592
  H      -9.613377     -3.120891      3.268893
  H      -0.484512     -4.345510      5.520283
  H      -0.048259     -2.953126      7.478457
  H      -1.935876     -1.890362      8.730595
  H      -4.266903     -2.392715      8.073171
  N      -4.411713     -4.274712      0.102215
  N      -4.530440     -5.212990     -0.992627
  H      -5.306021     -5.005245     -1.609317
  H      -3.685574     -5.574441     -1.428632
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.767837939987
  N      -3.040095     -3.525659      1.865208
  C      -2.994022     -4.286147      0.609887
  C      -2.469759     -5.662813      0.964262
  N      -3.294889     -6.196623      2.074777
  C      -4.325905     -7.150238      1.605001
  C      -5.454023     -7.140850      2.603191
  N      -5.843295     -5.747118      2.807022
  Mo     -4.390850     -4.308609      3.170550
  N      -2.877081     -4.871707      4.448007
  C      -1.797044     -5.720602      3.949907
  C      -2.433828     -6.808719      3.115983
  H      -1.250934     -6.184423      4.784255
  H      -1.063765     -5.137983      3.365007
  H      -3.063967     -7.433609      3.762070
  H      -1.676813     -7.454233      2.641069
  H      -6.302165     -7.712715      2.198057
  H      -5.159804     -7.624264      3.553605
  H      -4.682436     -6.806426      0.623039
  H      -3.889024     -8.157702      1.503069
  H      -2.341377     -3.803314     -0.135933
  H      -4.258057     -3.357166     -0.418108
  H      -1.437599     -5.539635      1.314656
  H      -2.451014     -6.366444      0.119704
  C      -2.027908     -2.629226      2.147935
  C      -0.802375     -2.658485      1.433120
  C       0.237571     -1.797028      1.734193
  C       0.105007     -0.859770      2.770756
  C      -1.087296     -0.777665      3.462785
  C      -2.182643     -1.626384      3.172702
  C      -3.412899     -1.514608      3.911033
  O      -4.230575     -2.519808      4.005382
  C      -3.886881     -0.314831      4.595257
  F      -4.988254     -0.604334      5.350712
  S      -3.381428      1.232790      4.508993
  C      -7.159006     -5.533086      3.191713
  C      -7.899905     -6.546378      3.836145
  C      -9.201164     -6.328930      4.271005
  C      -9.820717     -5.089794      4.075436
  C      -9.136075     -4.088078      3.403789
  C      -7.819070     -4.282979      2.940194
  C      -7.111552     -3.235107      2.224486
  O      -5.851301     -3.201073      2.183258
  C      -7.775306     -2.141638      1.462333
  F      -9.076296     -2.410997      1.183098
  S      -7.073443     -0.782331      0.934269
  C      -2.645283     -4.198761      5.633957
  C      -1.327954     -3.964801      6.091088
  C      -1.079506     -3.160791      7.193538
  C      -2.134939     -2.568752      7.902195
  C      -3.438988     -2.845178      7.531135
  C      -3.727696     -3.680998      6.430645
  C      -5.074510     -4.106216      6.130613
  O      -5.442371     -4.483442      4.965837
  C      -6.112039     -4.280753      7.176848
  F      -7.326335     -4.463676      6.603674
  S      -5.956755     -4.338785      8.789518
  H      -0.643223     -3.399228      0.652435
  H       1.171780     -1.871572      1.175653
  H       0.937286     -0.208519      3.037936
  H      -1.193116     -0.060067      4.272258
  H      -7.430117     -7.505012      4.048263
  H      -9.730421     -7.129480      4.790188
  H     -10.829718     -4.909015      4.445272
  H      -9.618544     -3.125036      3.252178
  H      -0.483896     -4.348780      5.521488
  H      -0.046591     -2.957247      7.480186
  H      -1.933093     -1.892608      8.732428
  H      -4.264615     -2.391623      8.074170
  N      -4.394419     -4.258153      0.075741
  N      -4.506394     -5.213193     -1.004498
  H      -5.276506     -4.994303     -1.625614
  H      -3.656880     -5.552355     -1.452531
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.771379860707
  N      -3.040581     -3.526923      1.864380
  C      -2.994100     -4.286033      0.606436
  C      -2.478932     -5.665434      0.963031
  N      -3.302581     -6.195575      2.077437
  C      -4.333769     -7.149613      1.607138
  C      -5.457809     -7.143317      2.609538
  N      -5.845223     -5.749132      2.812032
  Mo     -4.388492     -4.310843      3.171704
  N      -2.877093     -4.872196      4.449415
  C      -1.799007     -5.722765      3.949102
  C      -2.439803     -6.809749      3.116741
  H      -1.250172     -6.186596      4.781604
  H      -1.067919     -5.140303      3.361303
  H      -3.070186     -7.432430      3.764727
  H      -1.686151     -7.457630      2.639878
  H      -6.307442     -7.715552      2.207994
  H      -5.159560     -7.626218      3.558934
  H      -4.692728     -6.800395      0.627987
  H      -3.895235     -8.155618      1.498846
  H      -2.322165     -3.808110     -0.125930
  H      -4.270327     -3.331025     -0.430802
  H      -1.445496     -5.543390      1.310106
  H      -2.465334     -6.372297      0.121465
  C      -2.029349     -2.628376      2.146865
  C      -0.803089     -2.656096      1.432966
  C       0.236072     -1.793724      1.734152
  C       0.102434     -0.856016      2.770002
  C      -1.089842     -0.775842      3.462187
  C      -2.183981     -1.626322      3.172733
  C      -3.413281     -1.516921      3.912764
  O      -4.231874     -2.522295      3.999942
  C      -3.886344     -0.322076      4.605593
  F      -4.985530     -0.617400      5.362536
  S      -3.383629      1.226935      4.527385
  C      -7.159599     -5.533783      3.199991
  C      -7.898672     -6.542074      3.853931
  C      -9.200042     -6.321579      4.287111
  C      -9.821657     -5.085299      4.079156
  C      -9.138566     -4.089077      3.397821
  C      -7.820849     -4.287015      2.937767
  C      -7.112455     -3.245102      2.214972
  O      -5.852763     -3.209393      2.175885
  C      -7.778446     -2.156999      1.445973
  F      -9.071979     -2.442559      1.148979
  S      -7.086306     -0.787643      0.932651
  C      -2.644115     -4.199167      5.634669
  C      -1.326520     -3.967452      6.092208
  C      -1.077366     -3.163762      7.194667
  C      -2.132099     -2.570153      7.903294
  C      -3.436366     -2.844645      7.531996
  C      -3.726021     -3.679837      6.431124
  C      -5.073236     -4.104432      6.132496
  O      -5.443870     -4.481851      4.969333
  C      -6.109026     -4.277827      7.181815
  F      -7.326121     -4.449104      6.611775
  S      -5.947272     -4.347792      8.793078
  H      -0.641465     -3.396998      0.653037
  H       1.170490     -1.868030      1.175906
  H       0.933794     -0.203464      3.036907
  H      -1.196955     -0.057672      4.270968
  H      -7.427653     -7.498447      4.073778
  H      -9.728481     -7.117650      4.813991
  H     -10.831230     -4.902874      4.446632
  H      -9.622753     -3.128576      3.234994
  H      -0.482945     -4.352949      5.522884
  H      -0.044241     -2.961884      7.481771
  H      -1.929372     -1.894841      8.734007
  H      -4.261478     -2.390070      8.075024
  N      -4.377819     -4.244074      0.049831
  N      -4.484007     -5.213308     -1.018257
  H      -5.248544     -4.983808     -1.644058
  H      -3.629585     -5.524622     -1.480820
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.774452062558
  N      -3.040432     -3.528724      1.863837
  C      -2.992793     -4.285473      0.603259
  C      -2.487956     -5.668410      0.961562
  N      -3.310178     -6.194353      2.079896
  C      -4.341727     -7.148873      1.609136
  C      -5.461495     -7.146044      2.615966
  N      -5.847048     -5.751539      2.817829
  Mo     -4.385554     -4.313730      3.173384
  N      -2.876778     -4.873331      4.451101
  C      -1.800730     -5.725491      3.948295
  C      -2.445533     -6.810994      3.117039
  H      -1.249402     -6.189798      4.778838
  H      -1.071719     -5.142991      3.357946
  H      -3.076024     -7.431848      3.766676
  H      -1.695222     -7.460939      2.637926
  H      -6.312644     -7.718727      2.218232
  H      -5.158774     -7.628650      3.564078
  H      -4.703404     -6.794643      0.632880
  H      -3.901471     -8.153311      1.494208
  H      -2.302480     -3.812369     -0.115543
  H      -4.282835     -3.310199     -0.443249
  H      -1.452884     -5.549488      1.304970
  H      -2.481256     -6.377726      0.122380
  C      -2.030731     -2.627322      2.146295
  C      -0.803228     -2.653716      1.434245
  C       0.234651     -1.789761      1.735403
  C       0.098926     -0.850815      2.769670
  C      -1.093653     -0.772756      3.461479
  C      -2.186064     -1.625680      3.172745
  C      -3.414532     -1.519190      3.914396
  O      -4.233421     -2.525225      3.994112
  C      -3.887518     -0.329719      4.615781
  F      -4.984895     -0.631514      5.373425
  S      -3.388038      1.220851      4.546613
  C      -7.159914     -5.534433      3.208793
  C      -7.897823     -6.537497      3.871735
  C      -9.199249     -6.313380      4.302965
  C      -9.822328     -5.079712      4.082744
  C      -9.140264     -4.089308      3.392022
  C      -7.821805     -4.290758      2.935740
  C      -7.112341     -3.255480      2.205261
  O      -5.853239     -3.218544      2.167479
  C      -7.780739     -2.173119      1.429007
  F      -9.066076     -2.475551      1.113904
  S      -7.099279     -0.793542      0.930606
  C      -2.642565     -4.200190      5.635620
  C      -1.324660     -3.970947      6.093512
  C      -1.074592     -3.167299      7.195729
  C      -2.128481     -2.571714      7.904181
  C      -3.433026     -2.844132      7.532769
  C      -3.723867     -3.678849      6.431675
  C      -5.071683     -4.102336      6.134653
  O      -5.445504     -4.480313      4.973411
  C      -6.105807     -4.273523      7.187311
  F      -7.325865     -4.431525      6.620652
  S      -5.937306     -4.356275      8.796935
  H      -0.638180     -3.395582      0.656023
  H       1.169664     -1.864016      1.178129
  H       0.928882     -0.196302      3.036188
  H      -1.202786     -0.053605      4.269111
  H      -7.425955     -7.491774      4.099160
  H      -9.727355     -7.104648      4.837399
  H     -10.832450     -4.895310      4.447731
  H      -9.625672     -3.131224      3.218015
  H      -0.481687     -4.358231      5.524480
  H      -0.041209     -2.967117      7.483135
  H      -1.924704     -1.896997      8.735131
  H      -4.257496     -2.388103      8.075626
  N      -4.361617     -4.232859      0.025126
  N      -4.463312     -5.213421     -1.033249
  H      -5.222602     -4.973513     -1.663358
  H      -3.604374     -5.491454     -1.512681
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.777131020403
  N      -3.039562     -3.531073      1.863544
  C      -2.989921     -4.284647      0.600364
  C      -2.496459     -5.671798      0.959856
  N      -3.317516     -6.193034      2.082012
  C      -4.349601     -7.148125      1.610973
  C      -5.465004     -7.149041      2.622365
  N      -5.848708     -5.754362      2.824412
  Mo     -4.382012     -4.317278      3.175525
  N      -2.876164     -4.875239      4.453000
  C      -1.802212     -5.728891      3.947503
  C      -2.450968     -6.812536      3.116840
  H      -1.248727     -6.194202      4.776018
  H      -1.075068     -5.146170      3.355052
  H      -3.081451     -7.432005      3.767806
  H      -1.703894     -7.464183      2.635218
  H      -6.317676     -7.722168      2.228513
  H      -5.157516     -7.631659      3.568928
  H      -4.714345     -6.789441      0.637660
  H      -3.907550     -8.150901      1.489302
  H      -2.282540     -3.816138     -0.105121
  H      -4.294778     -3.295007     -0.454826
  H      -1.459450     -5.558161      1.299368
  H      -2.498415     -6.382534      0.122237
  C      -2.032000     -2.626091      2.146210
  C      -0.802753     -2.651347      1.436909
  C       0.233297     -1.785076      1.737835
  C       0.094433     -0.844051      2.769592
  C      -1.098771     -0.768297      3.460495
  C      -2.188896     -1.624410      3.172639
  C      -3.416686     -1.521330      3.915765
  O      -4.235186     -2.528528      3.987922
  C      -3.890509     -0.337536      4.625393
  F      -4.986624     -0.646286      5.382757
  S      -3.394624      1.214693      4.566231
  C      -7.159932     -5.535052      3.217930
  C      -7.897505     -6.532823      3.889007
  C      -9.198897     -6.304527      4.318083
  C      -9.822679     -5.073047      4.086193
  C      -9.140996     -4.088639      3.386725
  C      -7.821812     -4.294064      2.934315
  C      -7.111173     -3.266000      2.195640
  O      -5.852704     -3.228329      2.157993
  C      -7.782304     -2.189599      1.412050
  F      -9.058852     -2.509292      1.078983
  S      -7.112557     -0.799602      0.928808
  C      -2.640689     -4.201937      5.636774
  C      -1.322443     -3.975346      6.094972
  C      -1.071274     -3.171390      7.196650
  C      -2.124191     -2.573404      7.904728
  C      -3.429068     -2.843677      7.533338
  C      -3.721295     -3.678133      6.432225
  C      -5.069920     -4.099982      6.136961
  O      -5.447296     -4.478889      4.977935
  C      -6.102509     -4.267801      7.193134
  F      -7.325622     -4.410879      6.630041
  S      -5.927121     -4.364221      8.800882
  H      -0.633371     -3.394989      0.661371
  H       1.169293     -1.859435      1.182206
  H       0.922461     -0.186856      3.035546
  H      -1.210673     -0.047732      4.266491
  H      -7.425298     -7.485303      4.123571
  H      -9.727241     -7.090812      4.859632
  H     -10.833284     -4.886323      4.448663
  H      -9.626993     -3.132703      3.201955
  H      -0.480179     -4.364727      5.526296
  H      -0.037594     -2.972922      7.484218
  H      -1.919218     -1.898975      8.735617
  H      -4.252782     -2.385779      8.075842
  N      -4.345442     -4.224788      0.002244
  N      -4.444177     -5.213644     -1.048766
  H      -5.199053     -4.963210     -1.682060
  H      -3.581861     -5.453406     -1.547013
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.779459579774
  N      -3.037951     -3.534000      1.863466
  C      -2.985439     -4.283764      0.597703
  C      -2.503973     -5.675588      0.957906
  N      -3.324361     -6.191669      2.083637
  C      -4.357134     -7.147363      1.612528
  C      -5.468224     -7.152278      2.628501
  N      -5.850130     -5.757601      2.831754
  Mo     -4.377897     -4.321478      3.178025
  N      -2.875306     -4.877989      4.455044
  C      -1.803444     -5.733017      3.946794
  C      -2.456022     -6.814401      3.116147
  H      -1.248262     -6.199872      4.773288
  H      -1.077851     -5.149905      3.352799
  H      -3.086434     -7.432961      3.768030
  H      -1.711993     -7.467349      2.631827
  H      -6.322397     -7.725709      2.238344
  H      -5.155875     -7.635393      3.573213
  H      -4.725257     -6.784734      0.642194
  H      -3.913269     -8.148417      1.484092
  H      -2.262634     -3.819431     -0.095078
  H      -4.305610     -3.285476     -0.464807
  H      -1.464815     -5.569365      1.293384
  H      -2.516215     -6.386622      0.120988
  C      -2.033123     -2.624785      2.146572
  C      -0.801674     -2.649101      1.440846
  C       0.232012     -1.779794      1.741284
  C       0.088988     -0.835831      2.769576
  C      -1.105140     -0.762517      3.459073
  C      -2.192438     -1.622555      3.172317
  C      -3.419739     -1.523285      3.916689
  O      -4.237159     -2.532123      3.981394
  C      -3.895336     -0.345318      4.634003
  F      -4.990886     -0.661323      5.389951
  S      -3.403231      1.208591      4.585808
  C      -7.159622     -5.535679      3.227210
  C      -7.897801     -6.528315      3.905166
  C      -9.199013     -6.295353      4.332051
  C      -9.822605     -5.065433      4.089694
  C      -9.140588     -4.086979      3.382487
  C      -7.820770     -4.296785      2.933794
  C      -7.109002     -3.276358      2.186497
  O      -5.851235     -3.238465      2.147356
  C      -7.783370     -2.205888      1.395890
  F      -9.050502     -2.543125      1.044878
  S      -7.126244     -0.805407      0.927960
  C      -2.638598     -4.204431      5.638082
  C      -1.320002     -3.980605      6.096552
  C      -1.067587     -3.175957      7.197387
  C      -2.119431     -2.575170      7.904853
  C      -3.424677     -2.843303      7.533614
  C      -3.718432     -3.677737      6.432700
  C      -5.068078     -4.097371      6.139277
  O      -5.449305     -4.477579      4.982743
  C      -6.099341     -4.260556      7.199043
  F      -7.325533     -4.386857      6.639619
  S      -5.917136     -4.371495      8.804684
  H      -0.627175     -3.395315      0.668961
  H       1.169358     -1.854410      1.187958
  H       0.914574     -0.175235      3.034733
  H      -1.220522     -0.040096      4.262920
  H      -7.425870     -7.479451      4.146069
  H      -9.728201     -7.076684      4.879949
  H     -10.833559     -4.876057      4.449803
  H      -9.626447     -3.132766      3.187866
  H      -0.478530     -4.372417      5.528358
  H      -0.033585     -2.979217      7.485012
  H      -1.913156     -1.900694      8.735372
  H      -4.247552     -2.383186      8.075590
  N      -4.329027     -4.220044     -0.018259
  N      -4.426423     -5.214130     -1.064217
  H      -5.178319     -4.952837     -1.698745
  H      -3.562586     -5.411274     -1.582722
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.781450103793
  N      -3.035607     -3.537607      1.863544
  C      -2.979433     -4.283165      0.595203
  C      -2.509898     -5.679767      0.955732
  N      -3.330334     -6.190339      2.084681
  C      -4.363920     -7.146558      1.613638
  C      -5.470932     -7.155722      2.634035
  N      -5.851138     -5.761256      2.839782
  Mo     -4.373240     -4.326325      3.180741
  N      -2.874244     -4.881557      4.457220
  C      -1.804371     -5.737840      3.946361
  C      -2.460503     -6.816579      3.115078
  H      -1.248097     -6.206737      4.770963
  H      -1.079883     -5.154205      3.351497
  H      -3.090877     -7.434703      3.767384
  H      -1.719226     -7.470426      2.628007
  H      -6.326551     -7.729143      2.247031
  H      -5.153904     -7.640048      3.576559
  H      -4.735578     -6.780297      0.646300
  H      -3.918340     -8.145889      1.478477
  H      -2.243161     -3.822367     -0.085875
  H      -4.315198     -3.281469     -0.472463
  H      -1.468497     -5.582772      1.287080
  H      -2.533757     -6.390071      0.118769
  C      -2.034046     -2.623619      2.147256
  C      -0.799993     -2.647269      1.445834
  C       0.230851     -1.774280      1.745469
  C       0.082744     -0.826488      2.769310
  C      -1.112570     -0.755620      3.456931
  C      -2.196560     -1.620267      3.171591
  C      -3.423583     -1.525042      3.916902
  O      -4.239304     -2.535915      3.974486
  C      -3.901785     -0.352867      4.641155
  F      -4.997604     -0.676158      5.394447
  S      -3.413334      1.202618      4.604881
  C      -7.158886     -5.536402      3.236356
  C      -7.898759     -6.524348      3.919425
  C      -9.199639     -6.286357      4.344145
  C      -9.822041     -5.057162      4.093122
  C      -9.138862     -4.084333      3.379670
  C      -7.818516     -4.298809      2.934465
  C      -7.105887     -3.286209      2.178308
  O      -5.848926     -3.248613      2.135490
  C      -7.784348     -2.221287      1.381669
  F      -9.041885     -2.575750      1.013815
  S      -7.141283     -0.809626      0.930519
  C      -2.636438     -4.207548      5.639528
  C      -1.317521     -3.986515      6.098295
  C      -1.063790     -3.180756      7.197978
  C      -2.114501     -2.576792      7.904529
  C      -3.420127     -2.842860      7.533514
  C      -3.715464     -3.677554      6.433036
  C      -5.066332     -4.094355      6.141432
  O      -5.451582     -4.476248      4.987640
  C      -6.096609     -4.251520      7.204719
  F      -7.325772     -4.359070      6.648900
  S      -5.907950     -4.378125      8.808013
  H      -0.619786     -3.396828      0.678553
  H       1.169892     -1.849351      1.195077
  H       0.905428     -0.161834      3.033369
  H      -1.232062     -0.030864      4.258084
  H      -7.427838     -7.474764      4.165471
  H      -9.730348     -7.063046      4.897183
  H     -10.833203     -4.864871      4.451073
  H      -9.623794     -3.131260      3.176520
  H      -0.476874     -4.381126      5.530811
  H      -0.029458     -2.985763      7.485621
  H      -1.906893     -1.901915      8.734368
  H      -4.242124     -2.380246      8.074775
  N      -4.312308     -4.218827     -0.035930
  N      -4.409848     -5.215278     -1.079169
  H      -5.160909     -4.942845     -1.712094
  H      -3.546991     -5.366280     -1.618811
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.783099653581
  N      -3.032718     -3.541859      1.863775
  C      -2.972291     -4.283056      0.592859
  C      -2.513785     -5.684160      0.953305
  N      -3.335097     -6.189089      2.085023
  C      -4.369630     -7.145594      1.614024
  C      -5.472988     -7.159240      2.638469
  N      -5.851582     -5.765218      2.848312
  Mo     -4.368183     -4.331736      3.183537
  N      -2.873077     -4.885845      4.459523
  C      -1.804993     -5.743249      3.946360
  C      -2.464254     -6.819010      3.113696
  H      -1.248358     -6.214637      4.769309
  H      -1.081041     -5.158983      3.351418
  H      -3.094726     -7.437162      3.765842
  H      -1.725327     -7.473356      2.623976
  H      -6.329970     -7.732131      2.253685
  H      -5.151787     -7.645750      3.578439
  H      -4.744782     -6.775775      0.649687
  H      -3.922610     -8.143289      1.472216
  H      -2.224760     -3.824925     -0.077871
  H      -4.324063     -3.282341     -0.477025
  H      -1.470164     -5.597657      1.280434
  H      -2.550150     -6.392819      0.115651
  C      -2.034828     -2.622736      2.148151
  C      -0.797884     -2.646069      1.451573
  C       0.229766     -1.768902      1.750031
  C       0.075866     -0.816457      2.768501
  C      -1.120822     -0.747891      3.453884
  C      -2.201153     -1.617687      3.170366
  C      -3.428099     -1.526596      3.916292
  O      -4.241644     -2.539786      3.967237
  C      -3.909573     -0.360064      4.646700
  F      -5.006612     -0.690457      5.395993
  S      -3.424383      1.196793      4.623359
  C      -7.157651     -5.537271      3.245084
  C      -7.900281     -6.521403      3.930956
  C      -9.200570     -6.278248      4.353967
  C      -9.820694     -5.048658      4.097146
  C      -9.135601     -4.080677      3.379429
  C      -7.814987     -4.299930      2.936876
  C      -7.102017     -3.295001      2.171778
  O      -5.845999     -3.258341      2.122464
  C      -7.785523     -2.234747      1.370736
  F      -9.031955     -2.607174      0.983751
  S      -7.156922     -0.812105      0.936760
  C      -2.634405     -4.211146      5.641120
  C      -1.315238     -3.992885      6.100299
  C      -1.060202     -3.185668      7.198598
  C      -2.109771     -2.578249      7.903930
  C      -3.415756     -2.842352      7.533115
  C      -3.712631     -3.677499      6.433225
  C      -5.064914     -4.090752      6.143279
  O      -5.454227     -4.474658      4.992416
  C      -6.094653     -4.240413      7.209864
  F      -7.326648     -4.326177      6.657517
  S      -5.900225     -4.383847      8.810581
  H      -0.611665     -3.399673      0.689748
  H       1.170779     -1.844667      1.203111
  H       0.895299     -0.147218      3.031099
  H      -1.244878     -0.020335      4.251811
  H      -7.431142     -7.471931      4.180296
  H      -9.733396     -7.051011      4.910492
  H     -10.831793     -4.853292      4.453569
  H      -9.618791     -3.127944      3.169970
  H      -0.475390     -4.390641      5.533833
  H      -0.025553     -2.992474      7.486314
  H      -1.900876     -1.902698      8.732865
  H      -4.236893     -2.377118      8.073520
  N      -4.295675     -4.221034     -0.050354
  N      -4.394419     -5.217372     -1.093238
  H      -5.147568     -4.933990     -1.720890
  H      -3.535574     -5.319752     -1.654286
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.784415038553
  N      -3.029097     -3.547006      1.863932
  C      -2.963959     -4.284169      0.590682
  C      -2.514905     -5.689095      0.950879
  N      -3.337987     -6.188342      2.084819
  C      -4.373562     -7.144828      1.613755
  C      -5.473931     -7.162955      2.641559
  N      -5.850956     -5.769570      2.857032
  Mo     -4.362589     -4.337714      3.186013
  N      -2.871781     -4.890569      4.462004
  C      -1.805165     -5.749082      3.947226
  C      -2.466878     -6.821782      3.112521
  H      -1.249075     -6.223187      4.769009
  H      -1.081022     -5.164231      3.353047
  H      -3.097764     -7.440253      3.763923
  H      -1.729743     -7.476369      2.620647
  H      -6.332128     -7.734687      2.257741
  H      -5.149481     -7.652630      3.578739
  H      -4.751870     -6.771558      0.652278
  H      -3.925534     -8.141100      1.465691
  H      -2.207437     -3.827808     -0.071326
  H      -4.332398     -3.287933     -0.478354
  H      -1.469230     -5.613627      1.273831
  H      -2.564079     -6.395465      0.112129
  C      -2.035142     -2.622533      2.148829
  C      -0.795121     -2.646025      1.457483
  C       0.229061     -1.764239      1.754238
  C       0.068800     -0.806241      2.766336
  C      -1.129406     -0.739630      3.449174
  C      -2.205796     -1.615067      3.168059
  C      -3.432896     -1.527972      3.914188
  O      -4.243939     -2.543639      3.959170
  C      -3.918106     -0.366771      4.649884
  F      -5.017270     -0.703821      5.393989
  S      -3.435334      1.191092      4.640578
  C      -7.155590     -5.538480      3.252758
  C      -7.902367     -6.519889      3.938496
  C      -9.202043     -6.271577      4.359712
  C      -9.818782     -5.040430      4.099897
  C      -9.130627     -4.076284      3.380544
  C      -7.809717     -4.300204      2.940788
  C      -7.097174     -3.302499      2.167137
  O      -5.842314     -3.267459      2.107967
  C      -7.787541     -2.245497      1.364789
  F      -9.025635     -2.632549      0.966082
  S      -7.178647     -0.807337      0.957699
  C      -2.632666     -4.214747      5.642821
  C      -1.313398     -3.999175      6.102738
  C      -1.057243     -3.190115      7.199431
  C      -2.105768     -2.578937      7.903051
  C      -3.412026     -2.841183      7.532191
  C      -3.710214     -3.677048      6.433047
  C      -5.064056     -4.085979      6.144327
  O      -5.457201     -4.472298      4.996513
  C      -6.093973     -4.226539      7.213681
  F      -7.328294     -4.287984      6.664237
  S      -5.894955     -4.389912      8.811421
  H      -0.602809     -3.404368      0.701948
  H       1.172267     -1.840993      1.211251
  H       0.884707     -0.131942      3.026969
  H      -1.258381     -0.008661      4.243205
  H      -7.435984     -7.471494      4.189172
  H      -9.737869     -7.041403      4.917449
  H     -10.829814     -4.842010      4.454756
  H      -9.611265     -3.123038      3.166607
  H      -0.474219     -4.400478      5.537802
  H      -0.022336     -2.998788      7.487447
  H      -1.895777     -1.902425      8.730887
  H      -4.232406     -2.373229      8.071477
  N      -4.279139     -4.227028     -0.061558
  N      -4.379306     -5.221532     -1.106244
  H      -5.138088     -4.928573     -1.724549
  H      -3.527737     -5.274198     -1.688175
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.785410946400
  N      -3.025838     -3.551967      1.864330
  C      -2.955918     -4.285280      0.588891
  C      -2.514259     -5.693430      0.948169
  N      -3.339741     -6.187647      2.083600
  C      -4.376504     -7.143580      1.612018
  C      -5.474621     -7.166258      2.642377
  N      -5.849948     -5.773688      2.865308
  Mo     -4.357375     -4.343774      3.188112
  N      -2.870948     -4.895693      4.464248
  C      -1.805506     -5.755168      3.948242
  C      -2.469058     -6.824656      3.110796
  H      -1.250716     -6.232315      4.769182
  H      -1.080535     -5.169676      3.355657
  H      -3.100653     -7.443788      3.760843
  H      -1.733176     -7.479186      2.617164
  H      -6.333936     -7.736001      2.258075
  H      -5.148023     -7.660257      3.576497
  H      -4.757532     -6.766722      0.653314
  H      -3.928015     -8.138683      1.457952
  H      -2.192702     -3.829502     -0.066045
  H      -4.341883     -3.295447     -0.475375
  H      -1.466767     -5.628936      1.267092
  H      -2.576003     -6.396861      0.107936
  C      -2.035831     -2.622293      2.149729
  C      -0.792846     -2.646105      1.463484
  C       0.227774     -1.759528      1.758158
  C       0.061038     -0.795712      2.763527
  C      -1.138621     -0.730917      3.443926
  C      -2.210988     -1.612182      3.165646
  C      -3.438381     -1.529151      3.911783
  O      -4.246722     -2.547413      3.951229
  C      -3.927667     -0.373212      4.652365
  F      -5.030238     -0.716542      5.389472
  S      -3.446995      1.185443      4.658049
  C      -7.153175     -5.539745      3.259738
  C      -7.904284     -6.520124      3.942820
  C      -9.202298     -6.266898      4.365289
  C      -9.814456     -5.032369      4.108626
  C      -9.123536     -4.070381      3.389687
  C      -7.803635     -4.298993      2.948290
  C      -7.092598     -3.307530      2.165961
  O      -5.839067     -3.275232      2.093050
  C      -7.790091     -2.251415      1.365428
  F      -9.006258     -2.662884      0.926441
  S      -7.190460     -0.807210      0.969559
  C      -2.631647     -4.218765      5.644424
  C      -1.312388     -4.005873      6.105339
  C      -1.055265     -3.195309      7.200736
  C      -2.102838     -2.580782      7.902798
  C      -3.409297     -2.841163      7.531605
  C      -3.708588     -3.677140      6.432715
  C      -5.064135     -4.080778      6.144673
  O      -5.460959     -4.469374      4.999840
  C      -6.094724     -4.210995      7.216328
  F      -7.331228     -4.240545      6.670032
  S      -5.892306     -4.394531      8.810925
  H      -0.594783     -3.409359      0.714448
  H       1.173177     -1.837259      1.219143
  H       0.873324     -0.116156      3.021819
  H      -1.272509      0.003671      4.233802
  H      -7.441193     -7.473994      4.191218
  H      -9.740857     -7.035223      4.922493
  H     -10.824254     -4.830741      4.465117
  H      -9.600758     -3.115198      3.176667
  H      -0.473757     -4.410651      5.542090
  H      -0.020140     -3.006003      7.489296
  H      -1.891936     -1.903690      8.729888
  H      -4.229057     -2.371064      8.070091
  N      -4.264509     -4.234753     -0.068999
  N      -4.365724     -5.225626     -1.117751
  H      -5.134087     -4.925713     -1.722404
  H      -3.524676     -5.229164     -1.719497
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.786179289099
  N      -3.020453     -3.558893      1.863702
  C      -2.945271     -4.289864      0.587129
  C      -2.509464     -5.700217      0.946561
  N      -3.338271     -6.188910      2.082823
  C      -4.376027     -7.144264      1.610826
  C      -5.472900     -7.170501      2.642577
  N      -5.846518     -5.778676      2.872655
  Mo     -4.350809     -4.350498      3.188549
  N      -2.869665     -4.900382      4.466571
  C      -1.804904     -5.761319      3.951145
  C      -2.469264     -6.828368      3.111122
  H      -1.252509     -6.240873      4.772344
  H      -1.078223     -5.175831      3.360626
  H      -3.102261     -7.447645      3.759630
  H      -1.733916     -7.483211      2.617276
  H      -6.332992     -7.738028      2.256731
  H      -5.145591     -7.668716      3.574150
  H      -4.758825     -6.764699      0.654170
  H      -3.927524     -8.138625      1.452336
  H      -2.177108     -3.834291     -0.062379
  H      -4.348711     -3.308083     -0.470591
  H      -1.460586     -5.645968      1.262199
  H      -2.582772     -6.401175      0.105323
  C      -2.034411     -2.624018      2.149176
  C      -0.788303     -2.648921      1.468440
  C       0.228615     -1.757263      1.760424
  C       0.054948     -0.786588      2.757861
  C      -1.146407     -0.722767      3.435281
  C      -2.214609     -1.610150      3.160478
  C      -3.442721     -1.530403      3.905804
  O      -4.248314     -2.551184      3.940732
  C      -3.936197     -0.378977      4.649967
  F      -5.042089     -0.727795      5.380457
  S      -3.456016      1.179827      4.671452
  C      -7.148956     -5.541858      3.263782
  C      -7.906584     -6.521786      3.941081
  C      -9.204273     -6.264048      4.361071
  C      -9.811595     -5.026246      4.106117
  C      -9.115495     -4.065838      3.390870
  C      -7.794752     -4.298092      2.953757
  C      -7.085824     -3.311998      2.164846
  O      -5.834073     -3.282635      2.075476
  C      -7.794022     -2.254960      1.371623
  F      -9.017053     -2.666478      0.952748
  S      -7.233236     -0.780190      1.040191
  C      -2.630980     -4.221224      5.645648
  C      -1.312065     -4.010542      6.108263
  C      -1.054657     -3.197560      7.201845
  C      -2.101691     -2.579083      7.901132
  C      -3.408084     -2.837940      7.528945
  C      -3.707741     -3.675036      6.430878
  C      -5.064854     -4.073043      6.142612
  O      -5.464399     -4.464857      5.000806
  C      -6.097347     -4.191274      7.215394
  F      -7.334403     -4.191554      6.670389
  S      -5.893907     -4.402648      8.805846
  H      -0.584563     -3.417773      0.726755
  H       1.176412     -1.836424      1.225865
  H       0.863472     -0.101489      3.013264
  H      -1.285535      0.016353      4.220018
  H      -7.447920     -7.478377      4.187303
  H      -9.747396     -7.031683      4.914787
  H     -10.821737     -4.822216      4.460142
  H      -9.589120     -3.108843      3.176073
  H      -0.473595     -4.419303      5.547702
  H      -0.019509     -3.010058      7.491437
  H      -1.890443     -1.900682      8.727001
  H      -4.227554     -2.365280      8.065715
  N      -4.248581     -4.247217     -0.074446
  N      -4.349718     -5.234007     -1.128405
  H      -5.130651     -4.931072     -1.716600
  H      -3.521611     -5.190845     -1.748002
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.786920731591
  N      -3.016321     -3.564531      1.863201
  C      -2.936262     -4.293355      0.585733
  C      -2.503942     -5.705351      0.944915
  N      -3.336340     -6.189996      2.081203
  C      -4.375150     -7.144138      1.607861
  C      -5.471810     -7.173954      2.639927
  N      -5.843438     -5.782975      2.878937
  Mo     -4.345337     -4.356801      3.188394
  N      -2.869332     -4.905095      4.468452
  C      -1.805007     -5.767406      3.953921
  C      -2.469639     -6.831988      3.110873
  H      -1.255538     -6.249538      4.775634
  H      -1.076133     -5.181948      3.366058
  H      -3.104372     -7.451545      3.757385
  H      -1.734378     -7.487023      2.617266
  H      -6.332601     -7.738302      2.250983
  H      -5.145138     -7.677579      3.568751
  H      -4.758831     -6.761675      0.652984
  H      -3.927076     -8.138016      1.445290
  H      -2.165195     -3.836827     -0.059901
  H      -4.358658     -3.320009     -0.461850
  H      -1.454069     -5.659830      1.258030
  H      -2.587069     -6.403739      0.102537
  C      -2.033993     -2.624904      2.148668
  C      -0.785219     -2.650617      1.472697
  C       0.227887     -1.753614      1.761420
  C       0.047404     -0.776133      2.750865
  C      -1.155366     -0.713464      3.425867
  C      -2.219215     -1.607364      3.155321
  C      -3.447975     -1.531292      3.900060
  O      -4.250622     -2.554814      3.930874
  C      -3.945684     -0.384531      4.647917
  F      -5.056203     -0.738426      5.369894
  S      -3.466104      1.174314      4.685561
  C      -7.144940     -5.543713      3.267796
  C      -7.908294     -6.524808      3.937824
  C      -9.203722     -6.262540      4.361031
  C      -9.804827     -5.019266      4.116005
  C      -9.104926     -4.058715      3.405463
  C      -7.785877     -4.295263      2.964604
  C      -7.080406     -3.313300      2.168583
  O      -5.830749     -3.288537      2.058773
  C      -7.798628     -2.251890      1.386978
  F      -8.999264     -2.683766      0.926480
  S      -7.252695     -0.766699      1.082488
  C      -2.631436     -4.224288      5.646837
  C      -1.312949     -4.016126      6.111550
  C      -1.055454     -3.202322      7.204571
  C      -2.102090     -2.581245      7.902064
  C      -3.408327     -2.838055      7.528204
  C      -3.708112     -3.674427      6.429485
  C      -5.066856     -4.065613      6.139964
  O      -5.468837     -4.459900      5.000817
  C      -6.101878     -4.171329      7.213116
  F      -7.338698     -4.132291      6.669784
  S      -5.899434     -4.413094      8.798764
  H      -0.576325     -3.424815      0.738073
  H       1.177815     -1.833772      1.230810
  H       0.852052     -0.085201      3.002797
  H      -1.299617      0.030397      4.205195
  H      -7.454392     -7.485385      4.177314
  H      -9.750299     -7.030852      4.910424
  H     -10.813178     -4.812271      4.473314
  H      -9.573885     -3.098004      3.196511
  H      -0.474506     -4.428151      5.553369
  H      -0.020328     -3.017067      7.495672
  H      -1.890704     -1.903063      8.728052
  H      -4.227663     -2.364117      8.064189
  N      -4.236151     -4.259464     -0.076823
  N      -4.335761     -5.240643     -1.137865
  H      -5.132853     -4.940091     -1.706298
  H      -3.523189     -5.152936     -1.774162
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.787635049872
  N      -3.011627     -3.570435      1.861992
  C      -2.926978     -4.298766      0.584884
  C      -2.495482     -5.711373      0.944033
  N      -3.331981     -6.192848      2.079346
  C      -4.371508     -7.145576      1.604318
  C      -5.469442     -7.177733      2.635028
  N      -5.838887     -5.787411      2.882614
  Mo     -4.339985     -4.363002      3.185918
  N      -2.869479     -4.909210      4.469353
  C      -1.805008     -5.773247      3.957382
  C      -2.468792     -6.836318      3.111639
  H      -1.259342     -6.257197      4.780623
  H      -1.073202     -5.188459      3.372502
  H      -3.105953     -7.455606      3.756002
  H      -1.732810     -7.491907      2.619896
  H      -6.330524     -7.738432      2.241492
  H      -5.145479     -7.686652      3.561838
  H      -4.754591     -6.761306      0.650174
  H      -3.924357     -8.139547      1.439745
  H      -2.155822     -3.840257     -0.059441
  H      -4.368550     -3.332785     -0.447520
  H      -1.445194     -5.672152      1.256037
  H      -2.585461     -6.407825      0.100748
  C      -2.032524     -2.626761      2.147154
  C      -0.781406     -2.653924      1.475548
  C       0.228270     -1.752014      1.760799
  C       0.041428     -0.767780      2.742243
  C      -1.162722     -0.705403      3.414853
  C      -2.222701     -1.605204      3.148724
  C      -3.452485     -1.532299      3.892330
  O      -4.252244     -2.558524      3.919836
  C      -3.954423     -0.389910      4.643282
  F      -5.070113     -0.748291      5.356049
  S      -3.475209      1.168786      4.697303
  C      -7.139886     -5.546627      3.268671
  C      -7.909426     -6.530784      3.928063
  C      -9.202689     -6.265349      4.355018
  C      -9.797453     -5.015955      4.123904
  C      -9.093336     -4.053202      3.421406
  C      -7.775886     -4.292627      2.976391
  C      -7.075066     -3.312053      2.175945
  O      -5.828101     -3.292361      2.041576
  C      -7.804942     -2.242252      1.413984
  F      -8.985633     -2.687790      0.917021
  S      -7.279827     -0.741829      1.155952
  C      -2.632844     -4.226202      5.646864
  C      -1.315055     -4.019728      6.114081
  C      -1.058273     -3.205292      7.206885
  C      -2.105060     -2.582647      7.902707
  C      -3.410839     -2.837917      7.526574
  C      -3.709800     -3.672883      6.426456
  C      -5.069882     -4.056610      6.134559
  O      -5.473291     -4.453971      4.997972
  C      -6.108466     -4.148058      7.206894
  F      -7.343316     -4.056826      6.666095
  S      -5.909307     -4.418415      8.787669
  H      -0.568288     -3.433411      0.747783
  H       1.180209     -1.833368      1.234006
  H       0.842575     -0.071505      2.990600
  H      -1.311584      0.043343      4.188624
  H      -7.460792     -7.496129      4.158040
  H      -9.752900     -7.036206      4.897182
  H     -10.804093     -4.807107      4.484831
  H      -9.557369     -3.088075      3.221243
  H      -0.476178     -4.434354      5.558519
  H      -0.023368     -3.021806      7.499852
  H      -1.894201     -1.905093      8.729305
  H      -4.230555     -2.363846      8.062075
  N      -4.226427     -4.273742     -0.074874
  N      -4.322094     -5.246900     -1.144911
  H      -5.139490     -4.957794     -1.690290
  H      -3.526592     -5.120345     -1.795915
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.788438655611
  N      -3.006415     -3.576214      1.860645
  C      -2.918096     -4.306340      0.585476
  C      -2.485374     -5.718592      0.944693
  N      -3.326189     -6.197417      2.078226
  C      -4.366063     -7.148618      1.601402
  C      -5.466832     -7.181003      2.628980
  N      -5.833861     -5.790766      2.883235
  Mo     -4.335592     -4.367908      3.180988
  N      -2.870711     -4.911610      4.469140
  C      -1.805592     -5.777964      3.961697
  C      -2.467602     -6.840958      3.114380
  H      -1.264315     -6.262387      4.787621
  H      -1.070362     -5.194805      3.379519
  H      -3.107848     -7.459011      3.756870
  H      -1.730234     -7.497771      2.626335
  H      -6.327739     -7.737955      2.229840
  H      -5.147690     -7.694143      3.555052
  H      -4.746807     -6.764007      0.646674
  H      -3.920377     -8.143394      1.437474
  H      -2.149598     -3.845179     -0.060303
  H      -4.377477     -3.343368     -0.425668
  H      -1.435192     -5.682818      1.257066
  H      -2.578839     -6.414036      0.100897
  C      -2.029588     -2.629663      2.145146
  C      -0.776592     -2.659089      1.477269
  C       0.230359     -1.753065      1.759018
  C       0.037998     -0.762349      2.732771
  C      -1.167520     -0.699060      3.402977
  C      -2.224334     -1.603802      3.141277
  C      -3.455613     -1.532844      3.882884
  O      -4.253040     -2.561409      3.907941
  C      -3.961035     -0.393876      4.635686
  F      -5.081903     -0.755125      5.339950
  S      -3.480319      1.164016      4.705525
  C      -7.134695     -5.549335      3.266546
  C      -7.910076     -6.537667      3.913919
  C      -9.201011     -6.270222      4.345888
  C      -9.789666     -5.014548      4.131871
  C      -9.081571     -4.048157      3.439301
  C      -7.766091     -4.289424      2.988388
  C      -7.070773     -3.307281      2.186463
  O      -5.827137     -3.292277      2.024850
  C      -7.812604     -2.225395      1.451267
  F      -8.972881     -2.678830      0.915406
  S      -7.308540     -0.710045      1.250878
  C      -2.635501     -4.225607      5.645358
  C      -1.318540     -4.019922      6.115046
  C      -1.062888     -3.203974      7.207065
  C      -2.110078     -2.579422      7.900584
  C      -3.415253     -2.833835      7.522229
  C      -3.712927     -3.668815      6.421598
  C      -5.073966     -4.045570      6.126741
  O      -5.477644     -4.446738      4.992548
  C      -6.117447     -4.122650      7.196637
  F      -7.348126     -4.002123      6.652918
  S      -5.925833     -4.445054      8.767762
  H      -0.560565     -3.443536      0.755713
  H       1.184061     -1.835830      1.235666
  H       0.836267     -0.061518      2.977587
  H      -1.320301      0.054760      4.171091
  H      -7.466894     -7.508079      4.132568
  H      -9.754400     -7.044883      4.879346
  H     -10.794337     -4.804690      4.497552
  H      -9.540524     -3.078071      3.250951
  H      -0.478968     -4.437002      5.562406
  H      -0.028284     -3.021478      7.501688
  H      -1.900018     -1.901514      8.727061
  H      -4.235482     -2.359104      8.056502
  N      -4.220784     -4.288156     -0.067219
  N      -4.309643     -5.250166     -1.147653
  H      -5.149588     -4.982789     -1.668635
  H      -3.531010     -5.093611     -1.811094
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.789326099482
  N      -3.001082     -3.581924      1.859230
  C      -2.910474     -4.315682      0.587243
  C      -2.474539     -5.726568      0.945451
  N      -3.319023     -6.204046      2.076760
  C      -4.358402     -7.154006      1.597687
  C      -5.463294     -7.185146      2.620527
  N      -5.828381     -5.794378      2.878926
  Mo     -4.332484     -4.372229      3.172875
  N      -2.872420     -4.912889      4.466231
  C      -1.805991     -5.781471      3.964540
  C      -2.465277     -6.846137      3.117229
  H      -1.268727     -6.264649      4.793851
  H      -1.067716     -5.200417      3.384162
  H      -3.108621     -7.462308      3.758448
  H      -1.725924     -7.504427      2.634118
  H      -6.323310     -7.738927      2.215226
  H      -5.150451     -7.700952      3.547180
  H      -4.735221     -6.770248      0.641236
  H      -3.914151     -8.149956      1.436539
  H      -2.147539     -3.850794     -0.062594
  H      -4.385436     -3.348013     -0.395470
  H      -1.424831     -5.690624      1.259327
  H      -2.567692     -6.421644      0.101280
  C      -2.025487     -2.633854      2.143179
  C      -0.771223     -2.665668      1.478141
  C       0.233927     -1.756871      1.757504
  C       0.037281     -0.761345      2.725432
  C      -1.169636     -0.696418      3.393228
  C      -2.224311     -1.604352      3.134530
  C      -3.457733     -1.534408      3.873048
  O      -4.253353     -2.565073      3.895724
  C      -3.966306     -0.398151      4.626381
  F      -5.093898     -0.760365      5.320599
  S      -3.484532      1.159175      4.708857
  C      -7.129626     -5.554179      3.259879
  C      -7.909587     -6.547838      3.894676
  C      -9.198783     -6.280658      4.331480
  C      -9.783168     -5.019810      4.135357
  C      -9.071928     -4.048251      3.454158
  C      -7.757994     -4.289142      2.997442
  C      -7.068729     -3.301571      2.198443
  O      -5.828839     -3.288761      2.009775
  C      -7.822387     -2.205264      1.495748
  F      -8.968003     -2.658188      0.929156
  S      -7.342760     -0.675167      1.368011
  C      -2.638639     -4.224125      5.641246
  C      -1.322652     -4.018274      6.113471
  C      -1.069029     -3.201876      7.205696
  C      -2.117299     -2.577836      7.898251
  C      -3.421606     -2.832200      7.517394
  C      -3.716800     -3.665183      6.414477
  C      -5.078007     -4.035978      6.116371
  O      -5.481202     -4.441315      4.984442
  C      -6.125633     -4.100347      7.184093
  F      -7.350798     -3.918531      6.645872
  S      -5.936901     -4.432862      8.752653
  H      -0.553736     -3.453771      0.760970
  H       1.189039     -1.840709      1.236923
  H       0.833595     -0.057442      2.967870
  H      -1.325355      0.061540      4.156771
  H      -7.471099     -7.522809      4.101670
  H      -9.754338     -7.060365      4.855280
  H     -10.786332     -4.810793      4.505513
  H      -9.526788     -3.073585      3.278803
  H      -0.481896     -4.436136      5.563234
  H      -0.034912     -3.019630      7.502181
  H      -1.908651     -1.900870      8.725822
  H      -4.243066     -2.359341      8.051775
  N      -4.220526     -4.300185     -0.054185
  N      -4.298560     -5.246922     -1.145952
  H      -5.160243     -5.011243     -1.644552
  H      -3.534611     -5.070707     -1.819363
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.790141061473
  N      -2.994044     -3.588189      1.857558
  C      -2.901784     -4.326234      0.589003
  C      -2.464380     -5.735450      0.948143
  N      -3.312653     -6.211109      2.077551
  C      -4.351685     -7.159814      1.595522
  C      -5.461390     -7.188802      2.613109
  N      -5.824719     -5.797129      2.873986
  Mo     -4.328932     -4.376218      3.164525
  N      -2.874259     -4.913311      4.464233
  C      -1.806959     -5.785092      3.969171
  C      -2.463992     -6.851655      3.122729
  H      -1.273499     -6.266126      4.802167
  H      -1.065860     -5.206848      3.389595
  H      -3.110884     -7.464974      3.763148
  H      -1.723315     -7.512243      2.644778
  H      -6.320580     -7.739716      2.202297
  H      -5.154745     -7.706533      3.540708
  H      -4.723533     -6.776670      0.637050
  H      -3.908711     -8.156844      1.437157
  H      -2.143798     -3.859018     -0.065146
  H      -4.391701     -3.352231     -0.365189
  H      -1.415512     -5.698223      1.264898
  H      -2.555587     -6.430453      0.103842
  C      -2.019819     -2.638272      2.140462
  C      -0.764762     -2.671514      1.477440
  C       0.238076     -1.759090      1.753685
  C       0.036823     -0.758714      2.715642
  C      -1.171406     -0.692759      3.381333
  C      -2.223234     -1.604891      3.126492
  C      -3.458663     -1.535946      3.862220
  O      -4.252239     -2.569103      3.882684
  C      -3.970458     -0.402247      4.615421
  F      -5.103123     -0.765781      5.302027
  S      -3.487394      1.154417      4.709301
  C      -7.125849     -5.556940      3.254618
  C      -7.909818     -6.553614      3.880695
  C      -9.197293     -6.285454      4.321696
  C      -9.777937     -5.020635      4.138839
  C      -9.063769     -4.045851      3.466080
  C      -7.751177     -4.287406      3.004918
  C      -7.066892     -3.295219      2.208911
  O      -5.831362     -3.284643      1.996027
  C      -7.829889     -2.184606      1.536951
  F      -8.964219     -2.632867      0.944817
  S      -7.379819     -0.641813      1.492529
  C      -2.642058     -4.221137      5.637571
  C      -1.326912     -4.015467      6.112310
  C      -1.075098     -3.197983      7.204111
  C      -2.124191     -2.572936      7.894747
  C      -3.427757     -2.826607      7.511364
  C      -3.720986     -3.659657      6.407684
  C      -5.081974     -4.027098      6.106873
  O      -5.484241     -4.437067      4.977110
  C      -6.134180     -4.082131      7.172320
  F      -7.354823     -3.882569      6.631524
  S      -5.952003     -4.450962      8.732763
  H      -0.545544     -3.462778      0.764157
  H       1.194231     -1.843118      1.235039
  H       0.830703     -0.050971      2.955075
  H      -1.330702      0.069901      4.139532
  H      -7.475927     -7.532418      4.078768
  H      -9.754887     -7.068431      4.838506
  H     -10.779872     -4.811794      4.512375
  H      -9.514927     -3.067444      3.300418
  H      -0.485148     -4.434748      5.564688
  H      -0.041388     -3.016145      7.502379
  H      -1.916519     -1.896174      8.722746
  H      -4.250019     -2.353597      8.044444
  N      -4.218727     -4.311991     -0.042417
  N      -4.284578     -5.242024     -1.145417
  H      -5.164214     -5.039121     -1.625680
  H      -3.535621     -5.044791     -1.829131
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.790848332305
  N      -2.986444     -3.594271      1.855482
  C      -2.892910     -4.336016      0.589760
  C      -2.455386     -5.743735      0.951798
  N      -3.307480     -6.217459      2.079431
  C      -4.346576     -7.164797      1.594029
  C      -5.460822     -7.192072      2.606725
  N      -5.822670     -5.799884      2.869790
  Mo     -4.324515     -4.380762      3.157654
  N      -2.875282     -4.914643      4.463632
  C      -1.807866     -5.790020      3.974574
  C      -2.463682     -6.857550      3.128668
  H      -1.277898     -6.269351      4.810730
  H      -1.064139     -5.214609      3.395502
  H      -3.114341     -7.467876      3.768179
  H      -1.722638     -7.520702      2.654875
  H      -6.319515     -7.740267      2.191234
  H      -5.159412     -7.711935      3.534842
  H      -4.713639     -6.781492      0.633959
  H      -3.904611     -8.162539      1.437350
  H      -2.139018     -3.868115     -0.068745
  H      -4.398532     -3.359012     -0.337818
  H      -1.407622     -5.705322      1.272281
  H      -2.544161     -6.438732      0.107340
  C      -2.014460     -2.641497      2.136821
  C      -0.759045     -2.674775      1.474981
  C       0.240895     -1.757996      1.747682
  C       0.034947     -0.753357      2.704182
  C      -1.174127     -0.687802      3.368726
  C      -2.222536     -1.604942      3.118210
  C      -3.459275     -1.538140      3.852567
  O      -4.250119     -2.574376      3.870676
  C      -3.974563     -0.407989      4.606976
  F      -5.110707     -0.774634      5.287410
  S      -3.491628      1.148295      4.712377
  C      -7.123100     -5.558974      3.251508
  C      -7.910613     -6.557774      3.870214
  C      -9.196976     -6.288689      4.313751
  C      -9.774644     -5.020957      4.140537
  C      -9.057636     -4.043669      3.474957
  C      -7.745597     -4.285682      3.011988
  C      -7.065224     -3.290010      2.218410
  O      -5.834021     -3.282226      1.984837
  C      -7.835602     -2.165842      1.575066
  F      -8.953073     -2.609515      0.948749
  S      -7.413123     -0.615817      1.608898
  C      -2.644669     -4.219349      5.635324
  C      -1.330154     -4.013845      6.112195
  C      -1.079939     -3.195585      7.203685
  C      -2.129757     -2.569721      7.892696
  C      -3.432681     -2.822596      7.507088
  C      -3.724342     -3.655605      6.402713
  C      -5.085006     -4.020962      6.099740
  O      -5.486645     -4.435242      4.972139
  C      -6.141077     -4.068555      7.163713
  F      -7.356797     -3.844973      6.622749
  S      -5.964990     -4.460868      8.718599
  H      -0.537649     -3.468598      0.765103
  H       1.197713     -1.841234      1.230137
  H       0.825963     -0.041259      2.940324
  H      -1.337142      0.079051      4.121929
  H      -7.480600     -7.539763      4.060828
  H      -9.756662     -7.074082      4.824683
  H     -10.776135     -4.812510      4.515459
  H      -9.506080     -3.062607      3.315772
  H      -0.487570     -4.434126      5.566617
  H      -0.046594     -3.014051      7.503497
  H      -1.922824     -1.893337      8.721207
  H      -4.255615     -2.349194      8.038837
  N      -4.214663     -4.324428     -0.033932
  N      -4.269265     -5.236902     -1.148895
  H      -5.163997     -5.063964     -1.612408
  H      -3.537546     -5.013251     -1.843113
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.791526255653
  N      -2.978776     -3.599431      1.853199
  C      -2.884849     -4.345194      0.590263
  C      -2.448028     -5.751424      0.957263
  N      -3.303681     -6.222661      2.083152
  C      -4.343013     -7.168686      1.594431
  C      -5.461607     -7.194093      2.602299
  N      -5.822451     -5.801633      2.866112
  Mo     -4.319734     -4.384506      3.152567
  N      -2.875279     -4.915915      4.464268
  C      -1.808523     -5.795256      3.980695
  C      -2.464354     -6.863197      3.135573
  H      -1.281609     -6.273095      4.819582
  H      -1.062351     -5.222953      3.401602
  H      -3.118867     -7.470257      3.774313
  H      -1.723900     -7.529264      2.665008
  H      -6.319808     -7.740137      2.182844
  H      -5.164881     -7.715800      3.530958
  H      -4.705420     -6.785152      0.632878
  H      -3.901736     -8.166924      1.439283
  H      -2.134651     -3.878475     -0.073339
  H      -4.406019     -3.367227     -0.311877
  H      -1.401595     -5.711386      1.282138
  H      -2.533427     -6.447083      0.112974
  C      -2.009486     -2.643326      2.132096
  C      -0.754420     -2.675701      1.470088
  C       0.242653     -1.754589      1.738992
  C       0.032915     -0.746717      2.691252
  C      -1.176273     -0.682455      3.356025
  C      -2.221395     -1.604517      3.110081
  C      -3.458620     -1.540307      3.844528
  O      -4.246606     -2.579744      3.860335
  C      -3.976848     -0.414131      4.601297
  F      -5.116409     -0.783900      5.275323
  S      -3.495421      1.142194      4.715964
  C      -7.122080     -5.560053      3.249173
  C      -7.912270     -6.560646      3.861670
  C      -9.198496     -6.291586      4.305648
  C      -9.774499     -5.022218      4.138637
  C      -9.054907     -4.042473      3.479628
  C      -7.742505     -4.284000      3.017281
  C      -7.064594     -3.284947      2.226830
  O      -5.836998     -3.280155      1.977272
  C      -7.840029     -2.149268      1.607697
  F      -8.935048     -2.588097      0.939912
  S      -7.444799     -0.596114      1.714546
  C      -2.645991     -4.218050      5.634391
  C      -1.331822     -4.012652      6.112720
  C      -1.082820     -3.194067      7.204098
  C      -2.133236     -2.568003      7.892291
  C      -3.435669     -2.820314      7.505204
  C      -3.726236     -3.652687      6.399925
  C      -5.086487     -4.017035      6.095588
  O      -5.488044     -4.435000      4.970130
  C      -6.145345     -4.058132      7.158963
  F      -7.356972     -3.815590      6.618285
  S      -5.974391     -4.466876      8.709818
  H      -0.531239     -3.471310      0.762691
  H       1.199562     -1.836397      1.221406
  H       0.821228     -0.030489      2.924030
  H      -1.342251      0.087676      4.105267
  H      -7.484801     -7.544817      4.046698
  H      -9.759928     -7.078935      4.811671
  H     -10.776427     -4.814814      4.512959
  H      -9.501823     -3.059783      3.324699
  H      -0.488707     -4.433399      5.568320
  H      -0.049760     -3.012633      7.505014
  H      -1.926737     -1.892245      8.721433
  H      -4.259191     -2.346921      8.036195
  N      -4.210148     -4.336828     -0.027379
  N      -4.253934     -5.230359     -1.155102
  H      -5.161212     -5.085026     -1.603293
  H      -3.541029     -4.977900     -1.859004
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.792176972049
  N      -2.971654     -3.603791      1.850670
  C      -2.877801     -4.353997      0.590688
  C      -2.441860     -5.758656      0.964324
  N      -3.300971     -6.226735      2.088462
  C      -4.340615     -7.171518      1.596600
  C      -5.463188     -7.195069      2.599892
  N      -5.823690     -5.802561      2.863195
  Mo     -4.314763     -4.387435      3.149599
  N      -2.874326     -4.917507      4.466242
  C      -1.808835     -5.801045      3.987699
  C      -2.465777     -6.868751      3.143303
  H      -1.284859     -6.277875      4.828964
  H      -1.060097     -5.232121      3.408492
  H      -3.124139     -7.472485      3.781275
  H      -1.726663     -7.537910      2.675095
  H      -6.320623     -7.739779      2.176954
  H      -5.170643     -7.718401      3.529095
  H      -4.698839     -6.787772      0.633756
  H      -3.899714     -8.170080      1.442928
  H      -2.130854     -3.890028     -0.078491
  H      -4.414388     -3.377948     -0.287667
  H      -1.396822     -5.716749      1.293632
  H      -2.523329     -6.455662      0.120598
  C      -2.005632     -2.643687      2.126058
  C      -0.751728     -2.673886      1.462166
  C       0.242316     -1.748160      1.726627
  C       0.029739     -0.737995      2.675809
  C      -1.178586     -0.676225      3.342617
  C      -2.220332     -1.603450      3.101922
  C      -3.456869     -1.542467      3.838237
  O      -4.241882     -2.585102      3.851983
  C      -3.977164     -0.420649      4.598721
  F      -5.114930     -0.795666      5.273564
  S      -3.494307      1.134409      4.725953
  C      -7.122575     -5.560405      3.247221
  C      -7.915037     -6.562434      3.854520
  C      -9.202053     -6.294040      4.296765
  C      -9.777320     -5.023999      4.132700
  C      -9.054999     -4.041961      3.480007
  C      -7.741379     -4.282333      3.020720
  C      -7.064468     -3.280426      2.233721
  O      -5.839507     -3.279020      1.972885
  C      -7.842400     -2.135236      1.634245
  F      -8.910663     -2.567951      0.920857
  S      -7.473475     -0.582259      1.807657
  C      -2.646357     -4.217606      5.635006
  C      -1.332386     -4.012169      6.114385
  C      -1.084339     -3.193119      7.205466
  C      -2.135290     -2.566788      7.892891
  C      -3.437316     -2.818853      7.504894
  C      -3.727174     -3.651045      6.399197
  C      -5.087107     -4.015099      6.094227
  O      -5.488929     -4.436206      4.970876
  C      -6.147665     -4.050955      7.157674
  F      -7.355954     -3.792047      6.617959
  S      -5.981036     -4.470341      8.705893
  H      -0.527241     -3.470580      0.756383
  H       1.198625     -1.827701      1.207603
  H       0.815351     -0.017541      2.904723
  H      -1.346723      0.096330      4.088935
  H      -7.489016     -7.547861      4.036069
  H      -9.765128     -7.082860      4.798679
  H     -10.780508     -4.817943      4.504384
  H      -9.501208     -3.058405      3.327262
  H      -0.488959     -4.433287      5.570743
  H      -0.051528     -3.011493      7.507147
  H      -1.929077     -1.891209      8.722261
  H      -4.261304     -2.345290      8.035100
  N      -4.205250     -4.350027     -0.022792
  N      -4.238543     -5.223431     -1.164074
  H      -5.156532     -5.102791     -1.597478
  H      -3.545814     -4.939955     -1.876200
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -6828.115780114308
  N      -2.965481     -3.607205      1.848407
  C      -2.871700     -4.361934      0.591546
  C      -2.436134     -5.765002      0.972049
  N      -3.298748     -6.229586      2.094349
  C      -4.338913     -7.172953      1.599689
  C      -5.464696     -7.194910      2.599195
  N      -5.825150     -5.802502      2.861568
  Mo     -4.309517     -4.389356      3.148985
  N      -2.872342     -4.919900      4.469331
  C      -1.808569     -5.807641      3.995097
  C      -2.467438     -6.874239      3.150885
  H      -1.287724     -6.284389      4.838351
  H      -1.056899     -5.242178      3.416216
  H      -3.129490     -7.474924      3.787917
  H      -1.730120     -7.546370      2.684187
  H      -6.321153     -7.738912      2.173124
  H      -5.175824     -7.719821      3.528798
  H      -4.693897     -6.788811      0.635997
  H      -3.898443     -8.171824      1.447182
  H      -2.127545     -3.901390     -0.083062
  H      -4.423752     -3.390458     -0.264417
  H      -1.392325     -5.721505      1.305137
  H      -2.513883     -6.463611      0.129054
  C      -2.002920     -2.642805      2.119709
  C      -0.750675     -2.670286      1.452706
  C       0.240612     -1.740267      1.712299
  C       0.026468     -0.728622      2.659482
  C      -1.180153     -0.669826      3.329764
  C      -2.219040     -1.601698      3.094701
  C      -3.454028     -1.544235      3.834264
  O      -4.236163     -2.589860      3.846036
  C      -3.977059     -0.426858      4.598465
  F      -5.124925     -0.802377      5.256049
  S      -3.503222      1.131081      4.725374
  C      -7.123246     -5.559786      3.246114
  C      -7.918177     -6.563150      3.848337
  C      -9.206367     -6.295575      4.287742
  C      -9.781012     -5.025037      4.125450
  C      -9.055601     -4.040829      3.479368
  C      -7.740363     -4.279855      3.024290
  C      -7.063489     -3.275883      2.240574
  O      -5.840505     -3.278499      1.971032
  C      -7.841923     -2.123088      1.656631
  F      -8.882109     -2.548247      0.898772
  S      -7.498059     -0.572739      1.889495
  C      -2.645558     -4.218927      5.637292
  C      -1.331720     -4.013960      6.117683
  C      -1.084255     -3.194943      7.208765
  C      -2.135595     -2.568569      7.895817
  C      -3.437298     -2.820379      7.507209
  C      -3.726791     -3.651772      6.400751
  C      -5.086732     -4.014878      6.095409
  O      -5.489320     -4.438099      4.973952
  C      -6.148067     -4.045763      7.159323
  F      -7.353558     -3.772191      6.620857
  S      -5.985425     -4.474927      8.704980
  H      -0.525605     -3.467730      0.748010
  H       1.195803     -1.817366      1.190863
  H       0.809754     -0.004339      2.884308
  H      -1.349249      0.104263      4.074273
  H      -7.493246     -7.549478      4.027340
  H      -9.771223     -7.085661      4.785654
  H     -10.785795     -4.820223      4.493494
  H      -9.501157     -3.056571      3.328141
  H      -0.488226     -4.435466      5.574424
  H      -0.051640     -3.013355      7.511138
  H      -1.929565     -1.893271      8.725452
  H      -4.261613     -2.346862      8.037032
  N      -4.200170     -4.363575     -0.019393
  N      -4.223340     -5.215955     -1.175062
  H      -5.151015     -5.117614     -1.593115
  H      -3.551806     -4.899617     -1.893356
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.792786603377
  N      -2.965619     -3.607259      1.848014
  C      -2.872098     -4.362006      0.591285
  C      -2.436249     -5.765069      0.972016
  N      -3.298879     -6.229422      2.094450
  C      -4.339071     -7.172766      1.599875
  C      -5.464853     -7.194765      2.599333
  N      -5.825450     -5.802472      2.861681
  Mo     -4.309421     -4.389079      3.149266
  N      -2.871945     -4.919856      4.469446
  C      -1.808329     -5.807654      3.995096
  C      -2.467455     -6.874226      3.150941
  H      -1.287381     -6.284456      4.838293
  H      -1.056710     -5.242234      3.416092
  H      -3.129473     -7.474844      3.788053
  H      -1.730282     -7.546425      2.684119
  H      -6.321190     -7.738887      2.173155
  H      -5.176009     -7.719750      3.528916
  H      -4.694175     -6.788635      0.636231
  H      -3.898553     -8.171608      1.447400
  H      -2.128105     -3.901467     -0.083487
  H      -4.424390     -3.391154     -0.264268
  H      -1.392453     -5.721585      1.305110
  H      -2.513842     -6.463773      0.129019
  C      -2.003109     -2.642769      2.119256
  C      -0.750904     -2.669955      1.452003
  C       0.240284     -1.739949      1.711613
  C       0.026396     -0.728480      2.659060
  C      -1.180085     -0.669927      3.329625
  C      -2.219032     -1.601888      3.094520
  C      -3.453740     -1.544599      3.834249
  O      -4.235975     -2.589939      3.846222
  C      -3.976806     -0.427271      4.598848
  F      -5.125022     -0.802854      5.255566
  S      -3.503493      1.130805      4.725541
  C      -7.123404     -5.559724      3.246231
  C      -7.918300     -6.563195      3.848423
  C      -9.206548     -6.295829      4.287776
  C      -9.781256     -5.025350      4.125413
  C      -9.055850     -4.041034      3.479420
  C      -7.740553     -4.279788      3.024428
  C      -7.063453     -3.275851      2.240726
  O      -5.840148     -3.279103      1.971807
  C      -7.840896     -2.123061      1.656368
  F      -8.879904     -2.547626      0.896564
  S      -7.496669     -0.572829      1.889613
  C      -2.645253     -4.218794      5.637196
  C      -1.331482     -4.013796      6.118142
  C      -1.084151     -3.195042      7.210191
  C      -2.136062     -2.568748      7.896271
  C      -3.437495     -2.820498      7.506993
  C      -3.726664     -3.651815      6.400599
  C      -5.086723     -4.014887      6.095658
  O      -5.489370     -4.438170      4.974257
  C      -6.147552     -4.045524      7.159771
  F      -7.353252     -3.771510      6.621679
  S      -5.984826     -4.474297      8.705529
  H      -0.525930     -3.467226      0.747111
  H       1.195354     -1.816904      1.189953
  H       0.809711     -0.004248      2.883854
  H      -1.349064      0.103930      4.074424
  H      -7.493197     -7.549439      4.027387
  H      -9.771338     -7.085961      4.785656
  H     -10.786076     -4.820567      4.493336
  H      -9.501528     -3.056866      3.328243
  H      -0.487957     -4.435370      5.574985
  H      -0.051412     -3.013399      7.513770
  H      -1.930642     -1.893537      8.726011
  H      -4.262034     -2.347056      8.036578
  N      -4.200477     -4.364021     -0.019827
  N      -4.223185     -5.215691     -1.175990
  H      -5.151047     -5.117559     -1.593550
  H      -3.552055     -4.898485     -1.894058
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.793332240072
  N      -2.961215     -3.610388      1.844660
  C      -2.866994     -4.370452      0.591758
  C      -2.430484     -5.771482      0.979624
  N      -3.296738     -6.231943      2.100366
  C      -4.337277     -7.174297      1.603696
  C      -5.465754     -7.194648      2.600034
  N      -5.826666     -5.802357      2.860412
  Mo     -4.304734     -4.390299      3.149056
  N      -2.870276     -4.921848      4.472504
  C      -1.808153     -5.813607      4.002596
  C      -2.469058     -6.879199      3.158645
  H      -1.290487     -6.290338      4.847862
  H      -1.053516     -5.251616      3.424117
  H      -3.134458     -7.476901      3.794947
  H      -1.733530     -7.554180      2.693342
  H      -6.320812     -7.738891      2.171190
  H      -5.180252     -7.720439      3.530301
  H      -4.689944     -6.790216      0.639348
  H      -3.897120     -8.173486      1.452727
  H      -2.125480     -3.913600     -0.088222
  H      -4.434830     -3.406755     -0.242654
  H      -1.387768     -5.726134      1.315887
  H      -2.504379     -6.472367      0.137882
  C      -2.002667     -2.640743      2.110945
  C      -0.752596     -2.663918      1.439488
  C       0.235319     -1.728946      1.693575
  C       0.020082     -0.716275      2.639395
  C      -1.183984     -0.661929      3.314654
  C      -2.219390     -1.599299      3.085833
  C      -3.451554     -1.545808      3.829811
  O      -4.230764     -2.594061      3.840673
  C      -3.975336     -0.432814      4.599515
  F      -5.114669     -0.816301      5.267318
  S      -3.494879      1.121473      4.745545
  C      -7.123891     -5.559020      3.244906
  C      -7.921553     -6.563409      3.842534
  C      -9.211024     -6.296489      4.278483
  C      -9.785042     -5.025514      4.116877
  C      -9.056323     -4.039584      3.477151
  C      -7.739300     -4.277391      3.026911
  C      -7.061862     -3.272608      2.245589
  O      -5.840179     -3.280204      1.969298
  C      -7.838926     -2.114279      1.672865
  F      -8.849935     -2.531075      0.872273
  S      -7.518615     -0.568086      1.957664
  C      -2.645113     -4.219336      5.639414
  C      -1.331865     -4.015937      6.122631
  C      -1.085446     -3.198965      7.215999
  C      -2.137730     -2.570698      7.899900
  C      -3.438732     -2.820640      7.508464
  C      -3.727232     -3.651603      6.401522
  C      -5.087369     -4.014036      6.096466
  O      -5.490512     -4.439859      4.976954
  C      -6.148721     -4.039591      7.160897
  F      -7.351610     -3.750742      6.624178
  S      -5.989640     -4.475542      8.704680
  H      -0.527054     -3.461643      0.735367
  H       1.188851     -1.802668      1.168641
  H       0.800684      0.012345      2.859435
  H      -1.353845      0.112962      4.058277
  H      -7.497555     -7.550369      4.019989
  H      -9.777687     -7.087502      4.772824
  H     -10.791502     -4.821536      4.480734
  H      -9.501084     -3.054691      3.326761
  H      -0.488185     -4.438870      5.580742
  H      -0.053261     -3.019531      7.522228
  H      -1.932716     -1.895898      8.730114
  H      -4.263630     -2.346651      8.037076
  N      -4.195602     -4.379640     -0.017914
  N      -4.207729     -5.209871     -1.188387
  H      -5.144467     -5.133821     -1.590368
  H      -3.558341     -4.859035     -1.910525
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.793784583781
  N      -2.956981     -3.613440      1.842367
  C      -2.861596     -4.378110      0.593000
  C      -2.424204     -5.777332      0.986204
  N      -3.294069     -6.234562      2.105205
  C      -4.335162     -7.175527      1.606524
  C      -5.465797     -7.194545      2.600398
  N      -5.826305     -5.802130      2.860046
  Mo     -4.299848     -4.391530      3.149150
  N      -2.868688     -4.924562      4.475450
  C      -1.807929     -5.819941      4.009477
  C      -2.470169     -6.884266      3.165171
  H      -1.293752     -6.297087      4.856648
  H      -1.050234     -5.260922      3.432060
  H      -3.138677     -7.479525      3.800465
  H      -1.735929     -7.561592      2.701321
  H      -6.319957     -7.738302      2.168961
  H      -5.183452     -7.721337      3.531097
  H      -4.685847     -6.790923      0.641891
  H      -3.895879     -8.175196      1.456358
  H      -2.122407     -3.923900     -0.091265
  H      -4.445308     -3.421142     -0.219462
  H      -1.382383     -5.730965      1.325127
  H      -2.495530     -6.479683      0.145306
  C      -2.001883     -2.639141      2.104273
  C      -0.753647     -2.659243      1.429201
  C       0.231376     -1.719817      1.677681
  C       0.014929     -0.705493      2.621357
  C      -1.186961     -0.654449      3.300778
  C      -2.219336     -1.596662      3.078301
  C      -3.449358     -1.546594      3.826244
  O      -4.225762     -2.597596      3.835949
  C      -3.975340     -0.437657      4.599630
  F      -5.126666     -0.820214      5.247516
  S      -3.504655      1.119859      4.744081
  C      -7.122724     -5.558002      3.244356
  C      -7.923896     -6.563405      3.836346
  C      -9.213935     -6.296159      4.270084
  C      -9.786230     -5.023820      4.111556
  C      -9.053924     -4.036432      3.478520
  C      -7.735731     -4.274137      3.031487
  C      -7.058484     -3.268928      2.251815
  O      -5.839018     -3.280449      1.965750
  C      -7.836287     -2.105205      1.691241
  F      -8.821646     -2.513106      0.855101
  S      -7.541351     -0.564777      2.027015
  C      -2.644686     -4.221533      5.642151
  C      -1.331911     -4.020301      6.127738
  C      -1.086076     -3.205413      7.222704
  C      -2.138569     -2.575913      7.905303
  C      -3.439167     -2.823578      7.511535
  C      -3.727157     -3.653044      6.403199
  C      -5.087599     -4.013039      6.097224
  O      -5.491369     -4.440638      4.979287
  C      -6.150176     -4.032915      7.161384
  F      -7.349189     -3.726834      6.625672
  S      -5.996363     -4.482842      8.701244
  H      -0.527595     -3.457910      0.726386
  H       1.183536     -1.791109      1.149930
  H       0.793072      0.027177      2.836655
  H      -1.357568      0.121799      4.042798
  H      -7.502025     -7.551765      4.010910
  H      -9.782849     -7.088240      4.760129
  H     -10.793750     -4.820127      4.472593
  H      -9.496755     -3.050175      3.330342
  H      -0.488149     -4.444317      5.586820
  H      -0.054229     -3.028485      7.531550
  H      -1.933883     -1.902218      8.736491
  H      -4.264227     -2.349026      8.039428
  N      -4.190742     -4.394028     -0.014772
  N      -4.192706     -5.202973     -1.199189
  H      -5.137419     -5.151035     -1.585885
  H      -3.565924     -4.818654     -1.923925
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.794145662411
  N      -2.967337     -3.615188      1.840629
  C      -2.863355     -4.385745      0.598388
  C      -2.415639     -5.781547      0.986487
  N      -3.291424     -6.237115      2.104014
  C      -4.333113     -7.176175      1.607242
  C      -5.459831     -7.194571      2.606662
  N      -5.817581     -5.800433      2.865073
  Mo     -4.299637     -4.387604      3.154987
  N      -2.872111     -4.930990      4.478996
  C      -1.811185     -5.828800      4.015437
  C      -2.472117     -6.889813      3.166292
  H      -1.304212     -6.310404      4.864444
  H      -1.047856     -5.271274      3.444213
  H      -3.141757     -7.485390      3.799782
  H      -1.736773     -7.566950      2.703993
  H      -6.313304     -7.739555      2.175441
  H      -5.178464     -7.718771      3.538492
  H      -4.689127     -6.790394      0.645451
  H      -3.897753     -8.177729      1.456664
  H      -2.122308     -3.929653     -0.082711
  H      -4.463261     -3.441602     -0.199506
  H      -1.373137     -5.735496      1.322956
  H      -2.486868     -6.485212      0.147072
  C      -2.015438     -2.633584      2.095980
  C      -0.770533     -2.646482      1.412800
  C       0.211891     -1.702427      1.652897
  C      -0.001540     -0.687958      2.596906
  C      -1.197744     -0.643649      3.285918
  C      -2.226880     -1.590652      3.072016
  C      -3.449533     -1.542924      3.829902
  O      -4.224669     -2.594349      3.842783
  C      -3.968594     -0.435247      4.610711
  F      -5.093419     -0.829067      5.297665
  S      -3.469740      1.109506      4.794392
  C      -7.113188     -5.555592      3.245910
  C      -7.922174     -6.560901      3.831016
  C      -9.210981     -6.289578      4.262936
  C      -9.778748     -5.013031      4.109981
  C      -9.041044     -4.027427      3.483531
  C      -7.722266     -4.269177      3.037831
  C      -7.044597     -3.272652      2.252803
  O      -5.825610     -3.287088      1.958978
  C      -7.822254     -2.117464      1.678236
  F      -8.807532     -2.535780      0.847711
  S      -7.540285     -0.574638      2.013739
  C      -2.648480     -4.228319      5.647843
  C      -1.337850     -4.032564      6.138618
  C      -1.091848     -3.219392      7.233491
  C      -2.142901     -2.581576      7.910331
  C      -3.443534     -2.823630      7.511594
  C      -3.730797     -3.655372      6.403809
  C      -5.092891     -4.008625      6.096150
  O      -5.495551     -4.438331      4.978057
  C      -6.157737     -4.020441      7.156398
  F      -7.351424     -3.693352      6.619447
  S      -6.009912     -4.490200      8.689722
  H      -0.545743     -3.445204      0.709895
  H       1.160690     -1.770050      1.118536
  H       0.774497      0.049016      2.805005
  H      -1.366342      0.130713      4.030548
  H      -7.506079     -7.552034      4.003916
  H      -9.783595     -7.082114      4.748003
  H     -10.786034     -4.806196      4.469725
  H      -9.476903     -3.037543      3.337962
  H      -0.494194     -4.462295      5.602128
  H      -0.061687     -3.051213      7.547737
  H      -1.938419     -1.905878      8.740261
  H      -4.267491     -2.343696      8.036007
  N      -4.190360     -4.414665     -0.014984
  N      -4.175182     -5.201985     -1.215398
  H      -5.128312     -5.170840     -1.582415
  H      -3.562999     -4.778728     -1.930045
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.794667164065
  N      -2.961962     -3.618704      1.839392
  C      -2.859682     -4.391883      0.597617
  C      -2.414068     -5.786845      0.992694
  N      -3.289482     -6.240428      2.110447
  C      -4.331527     -7.179121      1.611992
  C      -5.461566     -7.196248      2.607232
  N      -5.819348     -5.802352      2.865798
  Mo     -4.295370     -4.390680      3.154806
  N      -2.869715     -4.932115      4.481855
  C      -1.809195     -5.830952      4.020564
  C      -2.470643     -6.892846      3.173074
  H      -1.302004     -6.310662      4.870535
  H      -1.046241     -5.274278      3.447824
  H      -3.141324     -7.487075      3.806781
  H      -1.736052     -7.571125      2.711275
  H      -6.315015     -7.739639      2.173907
  H      -5.182601     -7.721932      3.539135
  H      -4.684709     -6.792906      0.649501
  H      -3.895784     -8.180377      1.461527
  H      -2.121811     -3.937427     -0.087790
  H      -4.476007     -3.452066     -0.176696
  H      -1.372429     -5.739782      1.331985
  H      -2.484259     -6.491374      0.153539
  C      -2.012303     -2.634497      2.091855
  C      -0.767976     -2.646805      1.408109
  C       0.211522     -1.698591      1.643489
  C      -0.005096     -0.680693      2.583003
  C      -1.200943     -0.637552      3.273076
  C      -2.227129     -1.589479      3.064857
  C      -3.449441     -1.544559      3.824905
  O      -4.220991     -2.599265      3.837854
  C      -3.973073     -0.440922      4.607312
  F      -5.112144     -0.833947      5.271460
  S      -3.490457      1.109898      4.783424
  C      -7.115211     -5.556287      3.245444
  C      -7.926304     -6.561998      3.826229
  C      -9.215771     -6.290375      4.256505
  C      -9.781922     -5.013246      4.105441
  C      -9.041667     -4.026211      3.483422
  C      -7.722254     -4.268038      3.040043
  C      -7.044302     -3.269659      2.256799
  O      -5.827072     -3.287311      1.956805
  C      -7.822394     -2.105816      1.697585
  F      -8.773640     -2.509824      0.821622
  S      -7.548305     -0.569602      2.066327
  C      -2.646459     -4.229448      5.649928
  C      -1.335183     -4.033721      6.140713
  C      -1.089610     -3.221864      7.237643
  C      -2.141695     -2.588408      7.917273
  C      -3.441830     -2.830361      7.518082
  C      -3.728786     -3.657581      6.407219
  C      -5.090526     -4.009455      6.098402
  O      -5.494151     -4.439813      4.981617
  C      -6.156741     -4.017204      7.159124
  F      -7.344740     -3.665189      6.626639
  S      -6.014563     -4.498537      8.689455
  H      -0.540637     -3.447425      0.708251
  H       1.160023     -1.765381      1.108588
  H       0.768279      0.060178      2.787079
  H      -1.371944      0.140118      4.013599
  H      -7.511681     -7.554162      3.996466
  H      -9.790381     -7.083400      4.738375
  H     -10.790018     -4.806983      4.463224
  H      -9.476487     -3.035597      3.339469
  H      -0.491401     -4.461651      5.602910
  H      -0.058464     -3.052125      7.552145
  H      -1.937743     -1.916287      8.749924
  H      -4.266512     -2.353273      8.044353
  N      -4.187565     -4.424545     -0.012449
  N      -4.162465     -5.188931     -1.226583
  H      -5.119726     -5.185129     -1.584261
  H      -3.575436     -4.733316     -1.942268
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.794894377862
  N      -2.954559     -3.622848      1.838342
  C      -2.853928     -4.398456      0.596115
  C      -2.412459     -5.792862      0.999283
  N      -3.286878     -6.244442      2.117548
  C      -4.329337     -7.183040      1.617913
  C      -5.462978     -7.197997      2.608591
  N      -5.820343     -5.803995      2.866388
  Mo     -4.290542     -4.393850      3.153659
  N      -2.867235     -4.931844      4.484690
  C      -1.806884     -5.831550      4.025832
  C      -2.468397     -6.895212      3.180798
  H      -1.298790     -6.308476      4.876782
  H      -1.045024     -5.275524      3.450860
  H      -3.140051     -7.488018      3.814986
  H      -1.734222     -7.574691      2.720090
  H      -6.316977     -7.739414      2.173974
  H      -5.186076     -7.724425      3.540942
  H      -4.679330     -6.796659      0.654385
  H      -3.893150     -8.184004      1.467850
  H      -2.118289     -3.945633     -0.092518
  H      -4.485196     -3.462048     -0.156592
  H      -1.371800     -5.745202      1.341844
  H      -2.482148     -6.498139      0.160415
  C      -2.006495     -2.636986      2.088119
  C      -0.762192     -2.650573      1.405413
  C       0.214849     -1.698608      1.636438
  C      -0.005802     -0.675986      2.569898
  C      -1.202282     -0.632363      3.259250
  C      -2.225596     -1.588896      3.056464
  C      -3.448478     -1.545106      3.817315
  O      -4.216756     -2.602987      3.831635
  C      -3.975754     -0.443829      4.599082
  F      -5.126482     -0.834951      5.244813
  S      -3.506532      1.112200      4.765037
  C      -7.117036     -5.555710      3.243658
  C      -7.930344     -6.560425      3.821676
  C      -9.220852     -6.287306      4.248882
  C      -9.785026     -5.009956      4.096549
  C      -9.041848     -4.022784      3.477102
  C      -7.721529     -4.265863      3.037859
  C      -7.042391     -3.266191      2.256212
  O      -5.826936     -3.286989      1.951953
  C      -7.820809     -2.094888      1.708290
  F      -8.781140     -2.492499      0.839404
  S      -7.596696     -0.570435      2.150878
  C      -2.644123     -4.228633      5.651673
  C      -1.332097     -4.033576      6.142371
  C      -1.087146     -3.224390      7.241785
  C      -2.139625     -2.593994      7.924066
  C      -3.439453     -2.834698      7.524233
  C      -3.726384     -3.657522      6.410439
  C      -5.087414     -4.008095      6.099425
  O      -5.491342     -4.439094      4.983673
  C      -6.156598     -4.011194      7.159375
  F      -7.339999     -3.648708      6.625749
  S      -6.026218     -4.521888      8.681428
  H      -0.531608     -3.453903      0.709621
  H       1.163744     -1.765902      1.102371
  H       0.765029      0.068581      2.770155
  H      -1.376409      0.149662      3.994439
  H      -7.517484     -7.553389      3.991403
  H      -9.798063     -7.079645      4.728777
  H     -10.794129     -4.803576      4.451481
  H      -9.475476     -3.031665      3.332153
  H      -0.488070     -4.459766      5.603547
  H      -0.055315     -3.053973      7.556100
  H      -1.935504     -1.925818      8.759689
  H      -4.264681     -2.360154      8.052307
  N      -4.182168     -4.433199     -0.011867
  N      -4.145605     -5.174643     -1.238919
  H      -5.104312     -5.198383     -1.592310
  H      -3.582935     -4.688058     -1.953795
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.795382277913
  N      -2.957364     -3.625840      1.838117
  C      -2.854002     -4.403934      0.598302
  C      -2.409288     -5.796806      1.001651
  N      -3.285577     -6.247654      2.119676
  C      -4.328555     -7.185165      1.620458
  C      -5.461504     -7.199545      2.612181
  N      -5.817258     -5.804876      2.870098
  Mo     -4.289166     -4.394291      3.156806
  N      -2.868018     -4.935702      4.488013
  C      -1.807833     -5.836763      4.030218
  C      -2.468989     -6.899381      3.183721
  H      -1.302069     -6.314950      4.881817
  H      -1.044316     -5.281307      3.456948
  H      -3.141414     -7.492033      3.817213
  H      -1.734575     -7.579114      2.723788
  H      -6.315638     -7.740415      2.177254
  H      -5.185362     -7.725502      3.544872
  H      -4.680170     -6.797542      0.658198
  H      -3.893886     -8.186722      1.469619
  H      -2.119042     -3.950057     -0.090236
  H      -4.501500     -3.476190     -0.133356
  H      -1.368654     -5.749311      1.344235
  H      -2.478844     -6.502212      0.162952
  C      -2.012283     -2.635179      2.083165
  C      -0.769834     -2.645315      1.396711
  C       0.203839     -1.688322      1.620781
  C      -0.018205     -0.662689      2.550584
  C      -1.212068     -0.622631      3.244437
  C      -2.231266     -1.585056      3.049587
  C      -3.450011     -1.544103      3.816525
  O      -4.215481     -2.604049      3.833757
  C      -3.975294     -0.444781      4.602293
  F      -5.119243     -0.840333      5.257783
  S      -3.502427      1.109151      4.777486
  C      -7.113468     -5.555541      3.245946
  C      -7.930066     -6.559978      3.820914
  C      -9.219879     -6.284767      4.247905
  C      -9.781506     -5.005508      4.098648
  C      -9.035976     -4.018995      3.481941
  C      -7.715697     -4.264090      3.042524
  C      -7.036457     -3.267839      2.258127
  O      -5.821949     -3.291369      1.948141
  C      -7.814687     -2.097155      1.709236
  F      -8.738868     -2.489499      0.799994
  S      -7.579595     -0.571274      2.140571
  C      -2.644893     -4.233277      5.656008
  C      -1.333472     -4.040269      6.148740
  C      -1.088879     -3.234016      7.250230
  C      -2.141298     -2.604367      7.933220
  C      -3.440849     -2.842246      7.530716
  C      -3.727054     -3.661545      6.413943
  C      -5.088507     -4.007346      6.100651
  O      -5.492105     -4.438956      4.985164
  C      -6.160031     -4.004545      7.158141
  F      -7.335122     -3.610632      6.628419
  S      -6.037411     -4.532559      8.674415
  H      -0.537802     -3.450113      0.703100
  H       1.151208     -1.753631      1.083740
  H       0.749513      0.086737      2.744570
  H      -1.387610      0.161326      3.977372
  H      -7.519997     -7.554360      3.989130
  H      -9.798923     -7.077096      4.725638
  H     -10.790284     -4.797792      4.453676
  H      -9.466408     -3.026284      3.338745
  H      -0.489209     -4.466486      5.610421
  H      -0.057643     -3.066144      7.566354
  H      -1.937615     -1.939173      8.771435
  H      -4.266106     -2.368568      8.059534
  N      -4.181738     -4.445094     -0.010403
  N      -4.131749     -5.161628     -1.251897
  H      -5.093406     -5.213165     -1.593713
  H      -3.593269     -4.639225     -1.959469
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.795687448224
  N      -2.958577     -3.629675      1.838909
  C      -2.853927     -4.408725      0.599663
  C      -2.407988     -5.800922      1.003561
  N      -3.284914     -6.251304      2.121796
  C      -4.328606     -7.187746      1.623184
  C      -5.461076     -7.201631      2.615441
  N      -5.815198     -5.806540      2.873851
  Mo     -4.287696     -4.395696      3.160151
  N      -2.867628     -4.939531      4.491532
  C      -1.807765     -5.841147      4.033366
  C      -2.468987     -6.903249      3.186072
  H      -1.302536     -6.320148      4.884844
  H      -1.043997     -5.285552      3.460580
  H      -3.141580     -7.496042      3.819249
  H      -1.734383     -7.583060      2.726535
  H      -6.315847     -7.741437      2.180604
  H      -5.185054     -7.727485      3.548180
  H      -4.681743     -6.798375      0.662258
  H      -3.895039     -8.189578      1.471005
  H      -2.119213     -3.953484     -0.087819
  H      -4.516245     -3.488271     -0.112040
  H      -1.367456     -5.754483      1.346552
  H      -2.477768     -6.505711      0.164238
  C      -2.016044     -2.635207      2.080028
  C      -0.774212     -2.644057      1.392193
  C       0.196541     -1.682971      1.610545
  C      -0.027630     -0.653411      2.535503
  C      -1.220174     -0.614936      3.231562
  C      -2.236201     -1.582343      3.043333
  C      -3.451904     -1.543703      3.814742
  O      -4.214299     -2.605498      3.836263
  C      -3.977888     -0.445431      4.602015
  F      -5.115895     -0.846021      5.264810
  S      -3.509831      1.109910      4.776835
  C      -7.111372     -5.555644      3.247475
  C      -7.930341     -6.559436      3.820606
  C      -9.220190     -6.282599      4.246142
  C      -9.779818     -5.002362      4.097011
  C      -9.032326     -4.016663      3.481632
  C      -7.711700     -4.263215      3.043541
  C      -7.031196     -3.269831      2.256953
  O      -5.816480     -3.296617      1.945729
  C      -7.806549     -2.099856      1.704138
  F      -8.715996     -2.490374      0.779703
  S      -7.580343     -0.575254      2.144657
  C      -2.644026     -4.238493      5.660207
  C      -1.332649     -4.045449      6.153453
  C      -1.088201     -3.240185      7.256617
  C      -2.141409     -2.615066      7.942344
  C      -3.440560     -2.852363      7.538667
  C      -3.725993     -3.666709      6.418328
  C      -5.087844     -4.006985      6.102658
  O      -5.491198     -4.438599      4.987311
  C      -6.161437     -3.997779      7.157651
  F      -7.323879     -3.556098      6.637762
  S      -6.045488     -4.535548      8.670724
  H      -0.539812     -3.451103      0.702046
  H       1.143403     -1.748006      1.072605
  H       0.737479      0.099961      2.724298
  H      -1.397394      0.171549      3.961374
  H      -7.522072     -7.554531      3.988802
  H      -9.800976     -7.074381      4.722623
  H     -10.788680     -4.793544      4.451100
  H      -9.460730     -3.023230      3.338116
  H      -0.488089     -4.469998      5.614327
  H      -0.056772     -3.071202      7.572922
  H      -1.938587     -1.953565      8.783568
  H      -4.266320     -2.381647      8.069560
  N      -4.180802     -4.453759     -0.011317
  N      -4.115508     -5.143110     -1.267240
  H      -5.077370     -5.224276     -1.602320
  H      -3.602124     -4.585658     -1.965834
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.795971896127
  N      -2.960430     -3.633189      1.841358
  C      -2.854909     -4.412304      0.601472
  C      -2.409210     -5.804277      1.005185
  N      -3.285662     -6.254600      2.124099
  C      -4.330389     -7.190222      1.627255
  C      -5.461460     -7.203422      2.621169
  N      -5.813380     -5.807661      2.879925
  Mo     -4.287431     -4.396769      3.164129
  N      -2.867593     -4.941536      4.495391
  C      -1.808048     -5.843135      4.035576
  C      -2.469420     -6.905445      3.188387
  H      -1.301781     -6.322390      4.886281
  H      -1.045304     -5.286858      3.462126
  H      -3.141495     -7.498537      3.821887
  H      -1.734419     -7.585216      2.729353
  H      -6.317759     -7.741955      2.188039
  H      -5.184046     -7.728617      3.553845
  H      -4.685867     -6.798855      0.667950
  H      -3.897928     -8.192258      1.473231
  H      -2.119437     -3.955360     -0.083494
  H      -4.530688     -3.497272     -0.092597
  H      -1.368628     -5.759567      1.348249
  H      -2.479954     -6.507813      0.164836
  C      -2.019900     -2.635594      2.078448
  C      -0.777968     -2.645207      1.390836
  C       0.190387     -1.680534      1.603757
  C      -0.036575     -0.645770      2.522305
  C      -1.228698     -0.607043      3.218871
  C      -2.241910     -1.578912      3.037047
  C      -3.455473     -1.541098      3.811501
  O      -4.214741     -2.604689      3.839604
  C      -3.982322     -0.441505      4.596920
  F      -5.111337     -0.846347      5.272516
  S      -3.519964      1.116182      4.764689
  C      -7.109575     -5.554538      3.252254
  C      -7.929405     -6.556341      3.827459
  C      -9.218830     -6.277020      4.252797
  C      -9.776783     -4.996375      4.101168
  C      -9.028680     -4.012858      3.483130
  C      -7.708401     -4.261838      3.045041
  C      -7.027009     -3.272488      2.254145
  O      -5.811750     -3.301997      1.943786
  C      -7.799347     -2.104762      1.693812
  F      -8.692179     -2.495768      0.753834
  S      -7.570985     -0.578059      2.126423
  C      -2.642491     -4.241860      5.664478
  C      -1.330829     -4.049752      6.157315
  C      -1.085736     -3.246977      7.262415
  C      -2.138514     -2.625101      7.951629
  C      -3.437819     -2.860395      7.547443
  C      -3.723678     -3.669982      6.423859
  C      -5.085917     -4.004427      6.105507
  O      -5.488891     -4.435721      4.989985
  C      -6.162940     -3.988005      7.156679
  F      -7.319976     -3.538277      6.632194
  S      -6.068290     -4.580930      8.650227
  H      -0.540620     -3.455494      0.705472
  H       1.137522     -1.746823      1.066447
  H       0.726228      0.111160      2.706106
  H      -1.407909      0.182922      3.944395
  H      -7.522279     -7.551543      3.997740
  H      -9.800557     -7.066999      4.731100
  H     -10.785165     -4.785778      4.455593
  H      -9.455698     -3.019250      3.337252
  H      -0.486287     -4.472867      5.617033
  H      -0.054105     -3.077988      7.577773
  H      -1.935159     -1.967808      8.796045
  H      -4.263368     -2.392028      8.080836
  N      -4.180724     -4.458996     -0.013442
  N      -4.098043     -5.120450     -1.282932
  H      -5.057286     -5.232244     -1.616688
  H      -3.608893     -4.529654     -1.970976
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.796229368394
  N      -2.958021     -3.636063      1.842017
  C      -2.850458     -4.417310      0.602664
  C      -2.406856     -5.808476      1.008070
  N      -3.283633     -6.258012      2.126509
  C      -4.328804     -7.193816      1.630295
  C      -5.459735     -7.206121      2.624761
  N      -5.810603     -5.809479      2.882139
  Mo     -4.285333     -4.399842      3.163389
  N      -2.867444     -4.942339      4.496661
  C      -1.807462     -5.844013      4.037685
  C      -2.468225     -6.907238      3.191776
  H      -1.300864     -6.322098      4.888698
  H      -1.045204     -5.287881      3.463454
  H      -3.140753     -7.499586      3.825596
  H      -1.732770     -7.587627      2.734352
  H      -6.316848     -7.744334      2.192934
  H      -5.181763     -7.730228      3.557839
  H      -4.684624     -6.801596      0.671485
  H      -3.896804     -8.195982      1.475682
  H      -2.114765     -3.961165     -0.082455
  H      -4.539416     -3.506191     -0.073215
  H      -1.366257     -5.764379      1.351416
  H      -2.478437     -6.511650      0.167717
  C      -2.020572     -2.634539      2.074920
  C      -0.778683     -2.644278      1.387971
  C       0.186371     -1.674635      1.595541
  C      -0.045730     -0.635071      2.507415
  C      -1.237937     -0.596995      3.203741
  C      -2.246612     -1.574123      3.028234
  C      -3.460219     -1.537424      3.803474
  O      -4.214908     -2.605305      3.835900
  C      -3.988700     -0.437001      4.585055
  F      -5.114351     -0.842556      5.267105
  S      -3.530884      1.123048      4.744382
  C      -7.107088     -5.554532      3.254202
  C      -7.928306     -6.553775      3.831395
  C      -9.217433     -6.271244      4.255814
  C      -9.774017     -4.990199      4.101020
  C      -9.024443     -4.009060      3.481434
  C      -7.704202     -4.261314      3.045075
  C      -7.024092     -3.274432      2.251581
  O      -5.811129     -3.303672      1.935501
  C      -7.800548     -2.105994      1.694493
  F      -8.687797     -2.497006      0.749351
  S      -7.588899     -0.582658      2.146033
  C      -2.642449     -4.244021      5.667005
  C      -1.331251     -4.059031      6.162143
  C      -1.086464     -3.268088      7.272548
  C      -2.136310     -2.644009      7.965072
  C      -3.436322     -2.870335      7.557100
  C      -3.723100     -3.672864      6.427780
  C      -5.085027     -4.002527      6.105018
  O      -5.487772     -4.433995      4.989883
  C      -6.167286     -3.980688      7.152786
  F      -7.310697     -3.492417      6.634953
  S      -6.082261     -4.588619      8.640488
  H      -0.537832     -3.457855      0.707558
  H       1.134162     -1.740690      1.059255
  H       0.713644      0.126558      2.686529
  H      -1.420610      0.196873      3.924152
  H      -7.522874     -7.549315      4.004246
  H      -9.800447     -7.059247      4.735981
  H     -10.782424     -4.777965      4.454601
  H      -9.449883     -3.014819      3.332455
  H      -0.486667     -4.482410      5.622057
  H      -0.056046     -3.108347      7.589517
  H      -1.930222     -1.994088      8.815094
  H      -4.260982     -2.403348      8.093052
  N      -4.175634     -4.465831     -0.013588
  N      -4.080111     -5.102092     -1.294413
  H      -5.036038     -5.245579     -1.626358
  H      -3.617946     -4.482148     -1.976541
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.796456445493
  N      -2.957050     -3.641570      1.845508
  C      -2.850508     -4.420910      0.604863
  C      -2.409064     -5.813365      1.009308
  N      -3.285950     -6.261724      2.128109
  C      -4.332856     -7.195211      1.632008
  C      -5.462639     -7.208042      2.627477
  N      -5.811527     -5.811707      2.886815
  Mo     -4.283875     -4.403148      3.168991
  N      -2.864430     -4.948416      4.501254
  C      -1.806657     -5.850989      4.039302
  C      -2.470343     -6.912691      3.192930
  H      -1.299005     -6.331121      4.888687
  H      -1.044641     -5.295128      3.464407
  H      -3.142965     -7.504581      3.826965
  H      -1.736120     -7.594009      2.734852
  H      -6.320747     -7.744824      2.195824
  H      -5.183940     -7.733934      3.559351
  H      -4.690487     -6.799228      0.675389
  H      -3.902153     -8.197384      1.474375
  H      -2.113656     -3.964275     -0.078096
  H      -4.547821     -3.513899     -0.056431
  H      -1.368152     -5.773341      1.352107
  H      -2.482014     -6.514545      0.166896
  C      -2.022305     -2.636830      2.075725
  C      -0.778856     -2.646376      1.390658
  C       0.182343     -1.672597      1.594219
  C      -0.053965     -0.628266      2.499695
  C      -1.246672     -0.590550      3.194993
  C      -2.251888     -1.572867      3.024183
  C      -3.463301     -1.538941      3.801064
  O      -4.213620     -2.608318      3.841278
  C      -3.995416     -0.437081      4.579733
  F      -5.114532     -0.846745      5.268901
  S      -3.552751      1.128774      4.720494
  C      -7.107665     -5.554492      3.257381
  C      -7.929740     -6.552709      3.835196
  C      -9.219732     -6.269710      4.256975
  C      -9.775564     -4.989052      4.098082
  C      -9.024773     -4.008974      3.477742
  C      -7.703657     -4.261414      3.044456
  C      -7.020470     -3.276754      2.249852
  O      -5.804803     -3.310857      1.940092
  C      -7.788982     -2.109321      1.685498
  F      -8.675963     -2.499501      0.739769
  S      -7.586594     -0.587101      2.145659
  C      -2.638393     -4.251958      5.671464
  C      -1.326443     -4.062576      6.164986
  C      -1.080925     -3.265318      7.273886
  C      -2.133246     -2.649951      7.969968
  C      -3.432530     -2.880881      7.563789
  C      -3.718713     -3.679522      6.432364
  C      -5.081649     -4.002923      6.109731
  O      -5.485518     -4.434893      4.995504
  C      -6.163735     -3.971943      7.155975
  F      -7.295080     -3.446244      6.647265
  S      -6.088854     -4.596620      8.636977
  H      -0.534250     -3.462970      0.715440
  H       1.131056     -1.738937      1.059740
  H       0.702578      0.136961      2.674855
  H      -1.432499      0.206738      3.910933
  H      -7.523980     -7.547692      4.010064
  H      -9.803742     -7.056525      4.737661
  H     -10.784624     -4.775827      4.449037
  H      -9.450308     -3.015513      3.325819
  H      -0.481845     -4.483184      5.622852
  H      -0.048739     -3.097615      7.588919
  H      -1.929047     -2.001469      8.820904
  H      -4.258305     -2.418193      8.102214
  N      -4.173165     -4.468642     -0.018184
  N      -4.060826     -5.073516     -1.311696
  H      -5.011134     -5.247765     -1.643814
  H      -3.624685     -4.424382     -1.981711
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.796647454223
  N      -2.955259     -3.644966      1.848048
  C      -2.847390     -4.424623      0.607595
  C      -2.408765     -5.817528      1.011556
  N      -3.286249     -6.264585      2.130172
  C      -4.334306     -7.197166      1.634743
  C      -5.462932     -7.209641      2.631741
  N      -5.810001     -5.812794      2.890923
  Mo     -4.282117     -4.405942      3.171304
  N      -2.863037     -4.950995      4.504085
  C      -1.806311     -5.854377      4.041285
  C      -2.471322     -6.915661      3.195484
  H      -1.298280     -6.335090      4.890097
  H      -1.044282     -5.299118      3.465823
  H      -3.144444     -7.506505      3.829963
  H      -1.737730     -7.598079      2.738007
  H      -6.322037     -7.745816      2.201307
  H      -5.183417     -7.735619      3.563275
  H      -4.693167     -6.798920      0.679470
  H      -3.904694     -8.199563      1.475454
  H      -2.108870     -3.969026     -0.073923
  H      -4.553296     -3.520063     -0.040477
  H      -1.367444     -5.780511      1.353615
  H      -2.483319     -6.517541      0.168329
  C      -2.024012     -2.636183      2.074059
  C      -0.780139     -2.646095      1.389856
  C       0.177551     -1.667719      1.587850
  C      -0.063413     -0.618344      2.486311
  C      -1.256358     -0.580530      3.181044
  C      -2.257828     -1.567650      3.016310
  C      -3.468978     -1.535528      3.794003
  O      -4.213567     -2.608749      3.841491
  C      -4.006537     -0.431783      4.566156
  F      -5.115498     -0.846546      5.268687
  S      -3.577801      1.139370      4.689921
  C      -7.105927     -5.553651      3.261573
  C      -7.928685     -6.549811      3.841734
  C      -9.218596     -6.264777      4.262457
  C      -9.773639     -4.984113      4.100004
  C      -9.022010     -4.006093      3.477611
  C      -7.700784     -4.260644      3.045657
  C      -7.017287     -3.278691      2.248468
  O      -5.801940     -3.314366      1.937821
  C      -7.785542     -2.112065      1.681906
  F      -8.666760     -2.502930      0.731151
  S      -7.583945     -0.589661      2.141467
  C      -2.636581     -4.256493      5.675343
  C      -1.324699     -4.071921      6.170390
  C      -1.078544     -3.280765      7.282294
  C      -2.129255     -2.665943      7.981692
  C      -3.428868     -2.890971      7.573070
  C      -3.716073     -3.683495      6.437127
  C      -5.079440     -4.000801      6.111881
  O      -5.484014     -4.433119      4.998252
  C      -6.165011     -3.962220      7.154983
  F      -7.286270     -3.415247      6.647254
  S      -6.105379     -4.614407      8.624332
  H      -0.532545     -3.466389      0.720111
  H       1.127044     -1.734232      1.054733
  H       0.690164      0.150916      2.656767
  H      -1.445028      0.220709      3.891567
  H      -7.523447     -7.544618      4.019122
  H      -9.803294     -7.049885      4.745145
  H     -10.782789     -4.769426      4.449877
  H      -9.446882     -3.012747      3.322694
  H      -0.480432     -4.492785      5.627881
  H      -0.046610     -3.117750      7.597930
  H      -1.923500     -2.023378      8.836956
  H      -4.254008     -2.429805      8.113771
  N      -4.168268     -4.471552     -0.020986
  N      -4.041764     -5.048901     -1.324939
  H      -4.985558     -5.255503     -1.657129
  H      -3.632689     -4.373671     -1.986055
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.796804261218
  N      -2.952226     -3.649365      1.851709
  C      -2.843298     -4.428342      0.611377
  C      -2.409070     -5.822591      1.013543
  N      -3.287487     -6.267881      2.131895
  C      -4.337024     -7.198893      1.636355
  C      -5.464464     -7.211500      2.634842
  N      -5.809408     -5.814402      2.894816
  Mo     -4.279939     -4.410205      3.174333
  N      -2.860816     -4.955946      4.507103
  C      -1.805979     -5.860660      4.042959
  C      -2.473449     -6.920555      3.197314
  H      -1.297869     -6.342983      4.890833
  H      -1.043364     -5.306458      3.467222
  H      -3.147417     -7.509952      3.832194
  H      -1.741394     -7.604472      2.739624
  H      -6.324454     -7.746754      2.204910
  H      -5.184624     -7.738827      3.565481
  H      -4.696775     -6.797458      0.682643
  H      -3.908747     -8.201500      1.474803
  H      -2.101988     -3.975088     -0.068152
  H      -4.553603     -3.522915     -0.028798
  H      -1.367083     -5.790293      1.354254
  H      -2.485931     -6.521023      0.169165
  C      -2.025287     -2.635822      2.074130
  C      -0.779529     -2.645278      1.393071
  C       0.173023     -1.661014      1.586284
  C      -0.075319     -0.605921      2.476173
  C      -1.269629     -0.568813      3.168355
  C      -2.265407     -1.562425      3.009103
  C      -3.476691     -1.532943      3.786036
  O      -4.213488     -2.610871      3.842762
  C      -4.020761     -0.425908      4.548812
  F      -5.119727     -0.843445      5.265034
  S      -3.608509      1.151358      4.646320
  C      -7.105020     -5.553224      3.265717
  C      -7.928467     -6.547392      3.848176
  C      -9.218179     -6.260446      4.268129
  C      -9.772228     -4.979642      4.102694
  C      -9.019702     -4.003584      3.478353
  C      -7.698613     -4.260272      3.047033
  C      -7.014011     -3.280673      2.248001
  O      -5.798495     -3.318484      1.938181
  C      -7.780669     -2.114191      1.679213
  F      -8.663548     -2.505769      0.730258
  S      -7.573749     -0.590986      2.133519
  C      -2.633833     -4.263689      5.679343
  C      -1.321752     -4.083664      6.175573
  C      -1.074258     -3.296357      7.289127
  C      -2.123348     -2.681146      7.990994
  C      -3.423286     -2.900959      7.580625
  C      -3.712176     -3.688880      6.441482
  C      -5.076429     -3.999677      6.114867
  O      -5.482735     -4.432746      5.002286
  C      -6.164661     -3.952231      7.155497
  F      -7.275074     -3.382403      6.649572
  S      -6.118705     -4.623426      8.616362
  H      -0.527225     -3.469774      0.730280
  H       1.124295     -1.726800      1.056243
  H       0.674157      0.168280      2.642393
  H      -1.463305      0.236994      3.872393
  H      -7.523518     -7.541973      4.027702
  H      -9.803501     -7.043946      4.752696
  H     -10.781325     -4.763234      4.451683
  H      -9.443978     -3.010314      3.321264
  H      -0.478272     -4.505552      5.632600
  H      -0.042192     -3.137008      7.604844
  H      -1.915984     -2.042884      8.849194
  H      -4.247579     -2.439974      8.122757
  N      -4.161777     -4.471794     -0.025788
  N      -4.021406     -5.022023     -1.339040
  H      -4.957222     -5.261735     -1.671231
  H      -3.638602     -4.324362     -1.992019
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.796926301416
  N      -2.948368     -3.653730      1.855199
  C      -2.837739     -4.432003      0.615457
  C      -2.408565     -5.827761      1.016170
  N      -3.288448     -6.271183      2.134312
  C      -4.339551     -7.200071      1.637604
  C      -5.466374     -7.213043      2.636818
  N      -5.808892     -5.815854      2.898574
  Mo     -4.276675     -4.414814      3.177742
  N      -2.858222     -4.962194      4.510625
  C      -1.805675     -5.869044      4.045871
  C      -2.475908     -6.926715      3.199631
  H      -1.298624     -6.353626      4.893122
  H      -1.041562     -5.316361      3.470603
  H      -3.151313     -7.514466      3.834471
  H      -1.745932     -7.612304      2.741188
  H      -6.327083     -7.746730      2.206219
  H      -5.187219     -7.742776      3.566278
  H      -4.699525     -6.795031      0.685432
  H      -3.912755     -8.202871      1.473480
  H      -2.093241     -3.981740     -0.062231
  H      -4.550276     -3.525031     -0.019749
  H      -1.365978     -5.800635      1.355674
  H      -2.487965     -6.524824      0.170818
  C      -2.026664     -2.634664      2.073722
  C      -0.779529     -2.642923      1.395015
  C       0.167568     -1.652613      1.582975
  C      -0.087827     -0.592405      2.464909
  C      -1.283296     -0.556451      3.155068
  C      -2.273626     -1.556296      3.001055
  C      -3.485146     -1.530526      3.777744
  O      -4.212171     -2.614220      3.844316
  C      -4.039279     -0.421365      4.530111
  F      -5.125503     -0.845220      5.261469
  S      -3.650919      1.163353      4.598611
  C      -7.104136     -5.552547      3.269349
  C      -7.929171     -6.545123      3.852288
  C      -9.218480     -6.256009      4.271745
  C      -9.770574     -4.974378      4.105499
  C      -9.016483     -3.999935      3.480533
  C      -7.695772     -4.259033      3.049347
  C      -7.009518     -3.281573      2.249061
  O      -5.794099     -3.322253      1.939424
  C      -7.774340     -2.114155      1.679382
  F      -8.662961     -2.505630      0.735743
  S      -7.558616     -0.590279      2.127135
  C      -2.630853     -4.271918      5.683738
  C      -1.318569     -4.096528      6.181570
  C      -1.069729     -3.312102      7.296477
  C      -2.117503     -2.695961      7.999832
  C      -3.417547     -2.910729      7.587448
  C      -3.708021     -3.694508      6.445554
  C      -5.073196     -3.999009      6.118149
  O      -5.481725     -4.433229      5.006977
  C      -6.163177     -3.942334      7.157190
  F      -7.263185     -3.351320      6.653160
  S      -6.129453     -4.626370      8.612109
  H      -0.522998     -3.471435      0.738766
  H       1.120356     -1.717117      1.055498
  H       0.657621      0.186560      2.626960
  H      -1.481499      0.253256      3.853164
  H      -7.525300     -7.540071      4.032349
  H      -9.805050     -7.038353      4.756689
  H     -10.779415     -4.756000      4.453977
  H      -9.439437     -3.006182      3.322864
  H      -0.476012     -4.520128      5.638520
  H      -0.037412     -3.156475      7.612960
  H      -1.908982     -2.061399      8.860505
  H      -4.241122     -2.449311      8.130376
  N      -4.153330     -4.471571     -0.031070
  N      -4.000358     -4.996603     -1.352390
  H      -4.927037     -5.270084     -1.683385
  H      -3.644743     -4.279109     -1.998318
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797014103801
  N      -2.944142     -3.658636      1.858654
  C      -2.831674     -4.436373      0.619353
  C      -2.407662     -5.833539      1.019093
  N      -3.289173     -6.275245      2.137236
  C      -4.341959     -7.201543      1.638876
  C      -5.468598     -7.214787      2.638252
  N      -5.808050     -5.817453      2.902556
  Mo     -4.272779     -4.419727      3.181617
  N      -2.856098     -4.970067      4.514756
  C      -1.805747     -5.879342      4.049825
  C      -2.478389     -6.934233      3.202073
  H      -1.300598     -6.366530      4.896737
  H      -1.039728     -5.328031      3.475718
  H      -3.155460     -7.520752      3.836265
  H      -1.750448     -7.621179      2.742509
  H      -6.330226     -7.745976      2.206328
  H      -5.190787     -7.747349      3.566494
  H      -4.701837     -6.792722      0.688214
  H      -3.916824     -8.204559      1.471923
  H      -2.084139     -3.989021     -0.056347
  H      -4.546066     -3.528143     -0.011860
  H      -1.364674     -5.811582      1.357910
  H      -2.489878     -6.529456      0.172997
  C      -2.028203     -2.633110      2.073235
  C      -0.779056     -2.638771      1.397991
  C       0.160769     -1.640550      1.580096
  C      -0.104146     -0.574302      2.452101
  C      -1.301090     -0.541164      3.139701
  C      -2.283229     -1.549879      2.992321
  C      -3.494177     -1.528465      3.769240
  O      -4.209975     -2.618592      3.846584
  C      -4.057211     -0.416950      4.511021
  F      -5.132410     -0.844217      5.256322
  S      -3.689715      1.173513      4.549770
  C      -7.102981     -5.551520      3.272335
  C      -7.930655     -6.542501      3.854307
  C      -9.219142     -6.250271      4.273903
  C      -9.767779     -4.966928      4.108983
  C      -9.011415     -3.994191      3.484121
  C      -7.691618     -4.256665      3.052065
  C      -7.003183     -3.281854      2.250262
  O      -5.788089     -3.326146      1.940234
  C      -7.765591     -2.112939      1.679613
  F      -8.662879     -2.504050      0.744140
  S      -7.537604     -0.587967      2.117608
  C      -2.627928     -4.281658      5.688668
  C      -1.315367     -4.110930      6.187867
  C      -1.064945     -3.328943      7.304013
  C      -2.111385     -2.711641      8.008523
  C      -3.411574     -2.921466      7.594362
  C      -3.703732     -3.701427      6.450134
  C      -5.069820     -3.999526      6.121754
  O      -5.480497     -4.434442      5.011814
  C      -6.161145     -3.934077      7.159468
  F      -7.250727     -3.322263      6.657815
  S      -6.140222     -4.630613      8.608476
  H      -0.515987     -3.471373      0.749582
  H       1.115426     -1.702703      1.055739
  H       0.635526      0.211188      2.608960
  H      -1.506324      0.273074      3.830641
  H      -7.529139     -7.538555      4.033588
  H      -9.807776     -7.031506      4.758145
  H     -10.775871     -4.745938      4.457960
  H      -9.431858     -2.999272      3.327207
  H      -0.473842     -4.536452      5.644746
  H      -0.032312     -3.176924      7.621243
  H      -1.901743     -2.080358      8.871319
  H      -4.234325     -2.459172      8.137866
  N      -4.144429     -4.472185     -0.035949
  N      -3.980076     -4.974262     -1.364351
  H      -4.896475     -5.281619     -1.693584
  H      -3.653245     -4.238282     -2.003661
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797071545961
  N      -2.939909     -3.663094      1.862235
  C      -2.824756     -4.440502      0.623318
  C      -2.405635     -5.838781      1.022808
  N      -3.289295     -6.279108      2.140478
  C      -4.343760     -7.202499      1.640028
  C      -5.470550     -7.216094      2.639218
  N      -5.806592     -5.818583      2.906672
  Mo     -4.268347     -4.424108      3.185860
  N      -2.854444     -4.978355      4.519555
  C      -1.806015     -5.890036      4.054712
  C      -2.480585     -6.941828      3.204702
  H      -1.303316     -6.379936      4.901510
  H      -1.037958     -5.339792      3.482232
  H      -3.159504     -7.527639      3.837589
  H      -1.754336     -7.629774      2.744033
  H      -6.333264     -7.744123      2.205608
  H      -5.194374     -7.751635      3.566237
  H      -4.703276     -6.789847      0.690801
  H      -3.920287     -8.205701      1.470080
  H      -2.073922     -3.995388     -0.049748
  H      -4.541194     -3.531896     -0.005118
  H      -1.362718     -5.821328      1.362218
  H      -2.489898     -6.533801      0.176121
  C      -2.030290     -2.630792      2.072031
  C      -0.780259     -2.633832      1.398544
  C       0.152481     -1.627831      1.573462
  C      -0.120830     -0.555850      2.435965
  C      -1.318561     -0.525400      3.122336
  C      -2.293299     -1.542354      2.982302
  C      -3.503449     -1.525774      3.760708
  O      -4.206807     -2.622954      3.849412
  C      -4.078049     -0.413296      4.491779
  F      -5.138921     -0.847501      5.253220
  S      -3.737559      1.183449      4.500921
  C      -7.101197     -5.549640      3.274966
  C      -7.932138     -6.538936      3.855206
  C      -9.219502     -6.242869      4.275463
  C      -9.763702     -4.957276      4.113053
  C      -9.004677     -3.986405      3.488578
  C      -7.686146     -4.252936      3.055077
  C      -6.995487     -3.281264      2.251303
  O      -5.780895     -3.329581      1.940223
  C      -7.755380     -2.110903      1.679426
  F      -8.664306     -2.502001      0.755374
  S      -7.513729     -0.584510      2.105373
  C      -2.625280     -4.291764      5.694377
  C      -1.312587     -4.125662      6.195053
  C      -1.060900     -3.346933      7.313195
  C      -2.106183     -2.729044      8.018981
  C      -3.406456     -2.933637      7.602664
  C      -3.699858     -3.709110      6.455669
  C      -5.066669     -4.000984      6.125723
  O      -5.478929     -4.435800      5.016599
  C      -6.159292     -3.927608      7.161965
  F      -7.238385     -3.295089      6.663352
  S      -6.151041     -4.636107      8.605118
  H      -0.511303     -3.470313      0.757400
  H       1.108386     -1.687840      1.051125
  H       0.613320      0.235967      2.586815
  H      -1.529870      0.292883      3.806465
  H      -7.533884     -7.536569      4.032999
  H      -9.810719     -7.022905      4.758503
  H     -10.770696     -4.733270      4.463270
  H      -9.421872     -2.989927      3.332958
  H      -0.471878     -4.552718      5.651908
  H      -0.028076     -3.198723      7.631565
  H      -1.895696     -2.101726      8.884472
  H      -4.228555     -2.471101      8.147043
  N      -4.134625     -4.473164     -0.040328
  N      -3.959342     -4.954601     -1.374810
  H      -4.864098     -5.295729     -1.702584
  H      -3.662986     -4.201314     -2.007895
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797101632520
  N      -2.935223     -3.667804      1.865915
  C      -2.817674     -4.445414      0.627170
  C      -2.402851     -5.844405      1.027158
  N      -3.289046     -6.283317      2.143933
  C      -4.345317     -7.203458      1.641270
  C      -5.472497     -7.217059      2.640027
  N      -5.804744     -5.819266      2.910636
  Mo     -4.263492     -4.428038      3.190334
  N      -2.853262     -4.987371      4.524903
  C      -1.806614     -5.901480      4.060326
  C      -2.482813     -6.949959      3.207632
  H      -1.306739     -6.394083      4.907205
  H      -1.036440     -5.352173      3.489734
  H      -3.163749     -7.535392      3.838717
  H      -1.757925     -7.638763      2.746143
  H      -6.336478     -7.741483      2.204643
  H      -5.198195     -7.755421      3.565965
  H      -4.704142     -6.787174      0.693302
  H      -3.923674     -8.206951      1.468527
  H      -2.064027     -4.002130     -0.043266
  H      -4.537042     -3.537608      0.001794
  H      -1.360408     -5.830441      1.368229
  H      -2.488215     -6.538960      0.180139
  C      -2.032337     -2.627972      2.070298
  C      -0.780717     -2.627734      1.399725
  C       0.143149     -1.612114      1.566130
  C      -0.141087     -0.532992      2.416285
  C      -1.339749     -0.506326      3.101082
  C      -2.304412     -1.534069      2.970825
  C      -3.512760     -1.522810      3.751492
  O      -4.202779     -2.627323      3.852468
  C      -4.097079     -0.409451      4.472772
  F      -5.145498     -0.848033      5.248770
  S      -3.779068      1.191652      4.454478
  C      -7.098931     -5.546786      3.277024
  C      -7.933746     -6.534148      3.855077
  C      -9.219775     -6.233579      4.276200
  C      -9.758730     -4.945351      4.116808
  C      -8.996612     -3.976623      3.492899
  C      -7.679536     -4.247842      3.057753
  C      -6.986531     -3.279806      2.251653
  O      -5.772477     -3.332718      1.939096
  C      -7.743522     -2.108047      1.678300
  F      -8.665269     -2.498990      0.767075
  S      -7.486605     -0.580101      2.090042
  C      -2.622778     -4.302857      5.700801
  C      -1.309984     -4.141526      6.202726
  C      -1.056954     -3.366715      7.323357
  C      -2.101025     -2.749028      8.031038
  C      -3.401483     -2.948150      7.612652
  C      -3.696061     -3.718269      6.462402
  C      -5.063538     -4.003714      6.130283
  O      -5.476758     -4.437217      5.021321
  C      -6.157437     -3.923838      7.164922
  F      -7.226219     -3.271074      6.670089
  S      -6.162331     -4.646668      8.600806
  H      -0.503375     -3.468536      0.767877
  H       1.100663     -1.669481      1.046456
  H       0.585732      0.266969      2.559398
  H      -1.559618      0.317065      3.776465
  H      -7.539507     -7.533690      4.031090
  H      -9.814044     -7.012174      4.757824
  H     -10.764419     -4.717952      4.468594
  H      -9.409936     -2.978316      3.338751
  H      -0.470018     -4.569629      5.659271
  H      -0.023925     -3.222328      7.642768
  H      -1.889619     -2.126345      8.899663
  H      -4.222879     -2.485815      8.158340
  N      -4.125055     -4.475778     -0.043297
  N      -3.940240     -4.938761     -1.383093
  H      -4.832602     -5.312393     -1.709262
  H      -3.676060     -4.169553     -2.010456
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797109350916
  N      -2.932986     -3.669551      1.867953
  C      -2.814098     -4.447338      0.629186
  C      -2.400545     -5.846381      1.029833
  N      -3.288467     -6.284925      2.145435
  C      -4.345519     -7.203429      1.641491
  C      -5.473146     -7.216858      2.639823
  N      -5.803699     -5.818910      2.911766
  Mo     -4.261147     -4.429105      3.192412
  N      -2.853068     -4.991456      4.527684
  C      -1.807096     -5.906549      4.063278
  C      -2.483791     -6.953461      3.209124
  H      -1.308615     -6.400332      4.910272
  H      -1.035961     -5.357565      3.493651
  H      -3.165808     -7.538926      3.839008
  H      -1.759217     -7.642584      2.747600
  H      -6.337685     -7.739572      2.203544
  H      -5.199849     -7.756379      3.565376
  H      -4.703584     -6.785754      0.693829
  H      -3.924752     -8.207141      1.467819
  H      -2.059181     -4.004267     -0.039784
  H      -4.534582     -3.540329      0.003599
  H      -1.358742     -5.832786      1.372848
  H      -2.484826     -6.541040      0.182768
  C      -2.033364     -2.626263      2.069212
  C      -0.781776     -2.624632      1.398716
  C       0.138052     -1.604532      1.560051
  C      -0.150566     -0.522091      2.404532
  C      -1.349048     -0.497020      3.089706
  C      -2.309372     -1.529587      2.965012
  C      -3.516527     -1.520998      3.747600
  O      -4.200344     -2.628945      3.854200
  C      -4.105723     -0.408071      4.465380
  F      -5.147846     -0.850020      5.247874
  S      -3.799091      1.195077      4.436829
  C      -7.097605     -5.544685      3.277332
  C      -7.934221     -6.531074      3.854498
  C      -9.219496     -6.228299      4.276331
  C      -9.755888     -4.938772      4.118477
  C      -8.992383     -3.971105      3.494722
  C      -7.676088     -4.244626      3.058488
  C      -6.982091     -3.278261      2.251314
  O      -5.768199     -3.333365      1.938123
  C      -7.737614     -2.105999      1.677133
  F      -8.666575     -2.496972      0.773243
  S      -7.472853     -0.577202      2.080958
  C      -2.622032     -4.308091      5.704282
  C      -1.309299     -4.148800      6.206820
  C      -1.055901     -3.376361      7.329065
  C      -2.099540     -2.759200      8.037742
  C      -3.400061     -2.955770      7.618222
  C      -3.694886     -3.723127      6.466255
  C      -5.062558     -4.005970      6.132733
  O      -5.475501     -4.437836      5.023196
  C      -6.157146     -3.924740      7.166484
  F      -7.221912     -3.263720      6.673804
  S      -6.167024     -4.654009      8.599024
  H      -0.501028     -3.467388      0.770873
  H       1.095824     -1.660849      1.040732
  H       0.572885      0.281706      2.543157
  H      -1.572359      0.328725      3.760999
  H      -7.541944     -7.531541      4.029650
  H      -9.815161     -7.006115      4.757489
  H     -10.760861     -4.709748      4.471267
  H      -9.403843     -2.971913      3.341403
  H      -0.469459     -4.576875      5.663149
  H      -0.022854     -3.233645      7.649069
  H      -1.887850     -2.138994      8.908094
  H      -4.221236     -2.493860      8.164622
  N      -4.120588     -4.477338     -0.043530
  N      -3.932748     -4.935641     -1.384733
  H      -4.820888     -5.320452     -1.709647
  H      -3.681160     -4.161456     -2.010988
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797115400352
  N      -2.931027     -3.670661      1.869626
  C      -2.811318     -4.448883      0.630730
  C      -2.397990     -5.847664      1.032349
  N      -3.287620     -6.286098      2.146428
  C      -4.345247     -7.203204      1.641299
  C      -5.473533     -7.216100      2.638987
  N      -5.802805     -5.817982      2.911589
  Mo     -4.259170     -4.429279      3.193794
  N      -2.853182     -4.994718      4.529912
  C      -1.807665     -5.910527      4.065771
  C      -2.484558     -6.956199      3.210350
  H      -1.310341     -6.405129      4.912946
  H      -1.035757     -5.361789      3.496941
  H      -3.167576     -7.541784      3.839013
  H      -1.760006     -7.645570      2.749113
  H      -6.338452     -7.737513      2.201936
  H      -5.201267     -7.756334      3.564419
  H      -4.702180     -6.784866      0.693524
  H      -3.925274     -8.207239      1.467465
  H      -2.055808     -4.005625     -0.037270
  H      -4.532290     -3.542711      0.003522
  H      -1.357032     -5.832982      1.377835
  H      -2.479879     -6.542837      0.185454
  C      -2.034079     -2.624373      2.068018
  C      -0.782278     -2.621676      1.397946
  C       0.133881     -1.597515      1.554674
  C      -0.158901     -0.511940      2.393673
  C      -1.357134     -0.488363      3.079291
  C      -2.313353     -1.525431      2.960022
  C      -3.519106     -1.519252      3.744647
  O      -4.197927     -2.630021      3.855585
  C      -4.111444     -0.407211      4.461006
  F      -5.149772     -0.851781      5.247034
  S      -3.811624      1.197152      4.427810
  C      -7.096360     -5.542270      3.276696
  C      -7.934419     -6.527833      3.853258
  C      -9.218948     -6.223219      4.275992
  C      -9.753193     -4.932573      4.119546
  C      -8.988632     -3.965800      3.495824
  C      -7.673055     -4.241240      3.058413
  C      -6.978340     -3.276108      2.250495
  O      -5.764539     -3.333043      1.936782
  C      -7.732583     -2.103383      1.675850
  F      -8.668412     -2.494232      0.778909
  S      -7.460517     -0.573869      2.072262
  C      -2.621729     -4.312319      5.707129
  C      -1.309084     -4.154539      6.210095
  C      -1.055481     -3.384289      7.333853
  C      -2.098822     -2.767771      8.043403
  C      -3.399420     -2.962446      7.623039
  C      -3.694304     -3.727414      6.469586
  C      -5.062047     -4.008660      6.134788
  O      -5.474155     -4.438355      5.024246
  C      -6.157123     -3.928044      7.167894
  F      -7.220143     -3.262877      6.676884
  S      -6.169336     -4.662036      8.597968
  H      -0.498031     -3.466273      0.774151
  H       1.091969     -1.653058      1.035849
  H       0.561363      0.295433      2.528068
  H      -1.583743      0.339516      3.746856
  H      -7.543770     -7.529087      4.027584
  H      -9.815702     -7.000344      4.756913
  H     -10.757500     -4.702212      4.473375
  H      -9.398567     -2.965854      3.343376
  H      -0.469227     -4.582287      5.666181
  H      -0.022445     -3.242864      7.654380
  H      -1.886920     -2.149596      8.915168
  H      -4.220466     -2.501065      8.170107
  N      -4.117543     -4.479335     -0.042320
  N      -3.929544     -4.938703     -1.383490
  H      -4.816947     -5.327539     -1.705996
  H      -3.684678     -4.163394     -2.011074
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797119346548
  N      -2.929691     -3.670996      1.870928
  C      -2.809624     -4.449470      0.631774
  C      -2.396059     -5.848017      1.034059
  N      -3.286883     -6.286712      2.146724
  C      -4.344795     -7.202916      1.640683
  C      -5.473765     -7.215134      2.637677
  N      -5.802363     -5.816897      2.910260
  Mo     -4.257999     -4.428984      3.194370
  N      -2.853387     -4.996740      4.531210
  C      -1.808138     -5.912867      4.067210
  C      -2.485059     -6.957799      3.210953
  H      -1.311401     -6.407937      4.914448
  H      -1.035783     -5.364259      3.498846
  H      -3.168794     -7.543465      3.838739
  H      -1.760420     -7.647345      2.750062
  H      -6.338820     -7.735900      2.200117
  H      -5.202331     -7.755684      3.563172
  H      -4.700546     -6.784506      0.692542
  H      -3.925420     -8.207288      1.467267
  H      -2.053830     -4.005814     -0.035652
  H      -4.529581     -3.543048      0.001229
  H      -1.355819     -5.831705      1.381623
  H      -2.475270     -6.543672      0.187303
  C      -2.034325     -2.622957      2.067527
  C      -0.782637     -2.619571      1.397321
  C       0.131245     -1.592864      1.550929
  C      -0.163985     -0.505438      2.386646
  C      -1.361812     -0.482856      3.072989
  C      -2.315489     -1.522725      2.957437
  C      -3.520233     -1.518177      3.743539
  O      -4.196218     -2.630619      3.856694
  C      -4.114346     -0.407025      4.459711
  F      -5.151192     -0.853333      5.246693
  S      -3.817974      1.198001      4.425624
  C      -7.095590     -5.540285      3.275558
  C      -7.934289     -6.525321      3.852140
  C      -9.218214     -6.219645      4.275870
  C      -9.751235     -4.928336      4.120361
  C      -8.986265     -3.962118      3.496355
  C      -7.671255     -4.238690      3.057791
  C      -6.976121     -3.274019      2.249711
  O      -5.762287     -3.331969      1.936048
  C      -7.729445     -2.100857      1.674982
  F      -8.670948     -2.491485      0.783760
  S      -7.451463     -0.570840      2.065448
  C      -2.621825     -4.314892      5.708783
  C      -1.309256     -4.157820      6.212032
  C      -1.055670     -3.388806      7.336670
  C      -2.098918     -2.772545      8.046522
  C      -3.399536     -2.966366      7.625700
  C      -3.694330     -3.730199      6.471534
  C      -5.062023     -4.011090      6.135960
  O      -5.473123     -4.438986      5.024431
  C      -6.157425     -3.932261      7.168696
  F      -7.221020     -3.267714      6.678090
  S      -6.169031     -4.667454      8.598159
  H      -0.496430     -3.465273      0.775884
  H       1.089361     -1.647869      1.032100
  H       0.554223      0.304248      2.518139
  H      -1.590306      0.346273      3.738385
  H      -7.544456     -7.527003      4.025855
  H      -9.815444     -6.996311      4.756937
  H     -10.755029     -4.697155      4.475122
  H      -9.395416     -2.961746      3.344643
  H      -0.469292     -4.585265      5.668038
  H      -0.022665     -3.248045      7.657584
  H      -1.886935     -2.155266      8.918907
  H      -4.220567     -2.505259      8.173028
  N      -4.115915     -4.480311     -0.040585
  N      -3.929818     -4.945516     -1.380305
  H      -4.819600     -5.331146     -1.700429
  H      -3.683808     -4.173021     -2.011082
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797120572453
  N      -2.929221     -3.670923      1.871378
  C      -2.809247     -4.449468      0.632066
  C      -2.395605     -5.848001      1.034411
  N      -3.286658     -6.286954      2.146581
  C      -4.344626     -7.202881      1.640201
  C      -5.473946     -7.214662      2.636821
  N      -5.802376     -5.816383      2.909087
  Mo     -4.257687     -4.428888      3.194339
  N      -2.853361     -4.997473      4.531432
  C      -1.808255     -5.913629      4.067405
  C      -2.485226     -6.958340      3.210913
  H      -1.311548     -6.408877      4.914562
  H      -1.035781     -5.365069      3.499139
  H      -3.169204     -7.543942      3.838484
  H      -1.760622     -7.647983      2.750097
  H      -6.338974     -7.735366      2.199093
  H      -5.202902     -7.755283      3.562401
  H      -4.699811     -6.784593      0.691826
  H      -3.925538     -8.207441      1.467178
  H      -2.053392     -4.005718     -0.035287
  H      -4.527792     -3.542097     -0.000820
  H      -1.355539     -5.830969      1.382498
  H      -2.473756     -6.543761      0.187649
  C      -2.034322     -2.622338      2.067599
  C      -0.782523     -2.618692      1.397614
  C       0.130658     -1.591251      1.550558
  C      -0.165449     -0.503417      2.385423
  C      -1.363226     -0.481243      3.071865
  C      -2.316129     -1.521903      2.957130
  C      -3.520629     -1.517981      3.743542
  O      -4.195739     -2.630944      3.857178
  C      -4.115293     -0.407196      4.459766
  F      -5.152069     -0.853992      5.246569
  S      -3.819736      1.198001      4.425873
  C      -7.095434     -5.539526      3.274851
  C      -7.934137     -6.524399      3.851719
  C      -9.217799     -6.218474      4.276008
  C      -9.750556     -4.927009      4.120793
  C      -8.985628     -3.960956      3.496480
  C      -7.670869     -4.237807      3.057337
  C      -6.975543     -3.273050      2.249478
  O      -5.761659     -3.331215      1.936160
  C      -7.728502     -2.099581      1.674896
  F      -8.672774     -2.490018      0.786468
  S      -7.447542     -0.569382      2.062564
  C      -2.621867     -4.315676      5.708995
  C      -1.309305     -4.158751      6.212372
  C      -1.055732     -3.389756      7.337020
  C      -2.098970     -2.773198      8.046662
  C      -3.399572     -2.966992      7.625803
  C      -3.694359     -3.730945      6.471717
  C      -5.061994     -4.012109      6.136099
  O      -5.472682     -4.439590      5.024251
  C      -6.157503     -3.934231      7.168779
  F      -7.222285     -3.272146      6.677548
  S      -6.167627     -4.668115      8.598941
  H      -0.495703     -3.464757      0.776965
  H       1.088889     -1.646004      1.031920
  H       0.552127      0.306934      2.516297
  H      -1.592279      0.348101      3.736835
  H      -7.544370     -7.526156      4.025160
  H      -9.815033     -6.995003      4.757289
  H     -10.754137     -4.695570      4.475984
  H      -9.394678     -2.960497      3.345083
  H      -0.469334     -4.586313      5.668478
  H      -0.022736     -3.249162      7.658087
  H      -1.886942     -2.155721      8.918885
  H      -4.220608     -2.505742      8.173005
  N      -4.115604     -4.480191     -0.039687
  N      -3.931255     -4.950122     -1.378060
  H      -4.823269     -5.331542     -1.697077
  H      -3.681309     -4.180755     -2.011202
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797121362296
  N      -2.928940     -3.670896      1.871715
  C      -2.809018     -4.449394      0.632327
  C      -2.395583     -5.848053      1.034475
  N      -3.286624     -6.287219      2.146495
  C      -4.344634     -7.202956      1.639878
  C      -5.474182     -7.214469      2.636251
  N      -5.802471     -5.816171      2.908304
  Mo     -4.257519     -4.429098      3.194394
  N      -2.853179     -4.998122      4.531567
  C      -1.808239     -5.914293      4.067425
  C      -2.485345     -6.958818      3.210793
  H      -1.311484     -6.409762      4.914437
  H      -1.035680     -5.365769      3.499219
  H      -3.169472     -7.544290      3.838327
  H      -1.760891     -7.648557      2.749887
  H      -6.339173     -7.735152      2.198391
  H      -5.203422     -7.755214      3.561860
  H      -4.699525     -6.784642      0.691419
  H      -3.925770     -8.207632      1.467021
  H      -2.052971     -4.005697     -0.034939
  H      -4.526182     -3.540883     -0.002194
  H      -1.355476     -5.830998      1.382481
  H      -2.473560     -6.543661      0.187580
  C      -2.034367     -2.622006      2.067878
  C      -0.782576     -2.618005      1.397911
  C       0.130192     -1.590175      1.550663
  C      -0.166368     -0.502348      2.385386
  C      -1.364138     -0.480546      3.071875
  C      -2.316613     -1.521588      2.957290
  C      -3.521068     -1.518078      3.743746
  O      -4.195565     -2.631370      3.857719
  C      -4.116217     -0.407372      4.459622
  F      -5.152773     -0.854347      5.246637
  S      -3.821574      1.197974      4.424904
  C      -7.095432     -5.539181      3.274472
  C      -7.934085     -6.523963      3.851565
  C      -9.217598     -6.217916      4.276193
  C      -9.750232     -4.926385      4.121132
  C      -8.985349     -3.960421      3.496597
  C      -7.670758     -4.237415      3.057110
  C      -6.975173     -3.272525      2.249551
  O      -5.761226     -3.330768      1.936717
  C      -7.727832     -2.098774      1.675043
  F      -8.674118     -2.489044      0.788680
  S      -7.444552     -0.568462      2.060623
  C      -2.621774     -4.316292      5.709044
  C      -1.309204     -4.159511      6.212593
  C      -1.055610     -3.390170      7.336989
  C      -2.098840     -2.773083      8.046248
  C      -3.399406     -2.966914      7.625386
  C      -3.694242     -3.731297      6.471577
  C      -5.061834     -4.012668      6.136081
  O      -5.472407     -4.440354      5.024230
  C      -6.157443     -3.934972      7.168719
  F      -7.223006     -3.274872      6.676673
  S      -6.166545     -4.667202      8.599753
  H      -0.495625     -3.464174      0.777456
  H       1.088455     -1.644561      1.032052
  H       0.550872      0.308322      2.516126
  H      -1.593433      0.348765      3.736819
  H      -7.544284     -7.525741      4.024814
  H      -9.814809     -6.994382      4.757604
  H     -10.753682     -4.694771      4.476573
  H      -9.394370     -2.959928      3.345390
  H      -0.469295     -4.587429      5.668884
  H      -0.022616     -3.249680      7.658173
  H      -1.886771     -2.155167      8.918139
  H      -4.220430     -2.505323      8.172314
  N      -4.115279     -4.479662     -0.039296
  N      -3.931953     -4.952682     -1.376671
  H      -4.825315     -5.331206     -1.695314
  H      -3.678496     -4.185673     -2.011304
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797121259605
  N      -2.928712     -3.670987      1.871958
  C      -2.808760     -4.449479      0.632576
  C      -2.395639     -5.848272      1.034520
  N      -3.286645     -6.287525      2.146551
  C      -4.344724     -7.203065      1.639747
  C      -5.474410     -7.214448      2.635978
  N      -5.802501     -5.816131      2.907983
  Mo     -4.257308     -4.429461      3.194604
  N      -2.852914     -4.998821      4.531772
  C      -1.808146     -5.915048      4.067498
  C      -2.485435     -6.959356      3.210734
  H      -1.311398     -6.410770      4.914374
  H      -1.035498     -5.366555      3.499366
  H      -3.169685     -7.544698      3.838265
  H      -1.761170     -7.649184      2.749677
  H      -6.339403     -7.735032      2.197986
  H      -5.203871     -7.755354      3.561571
  H      -4.699505     -6.784593      0.691318
  H      -3.926042     -8.207801      1.466842
  H      -2.052482     -4.005917     -0.034559
  H      -4.525090     -3.540162     -0.002622
  H      -1.355428     -5.831584      1.382251
  H      -2.473947     -6.543641      0.187461
  C      -2.034548     -2.621704      2.068015
  C      -0.782658     -2.617343      1.398227
  C       0.129654     -1.589102      1.550845
  C      -0.167456     -0.501234      2.385332
  C      -1.365309     -0.479797      3.071700
  C      -2.317331     -1.521241      2.957173
  C      -3.521781     -1.518130      3.743646
  O      -4.195446     -2.631838      3.858238
  C      -4.117612     -0.407413      4.458858
  F      -5.153483     -0.854658      5.246655
  S      -3.824469      1.198161      4.422465
  C      -7.095406     -5.538974      3.274344
  C      -7.934131     -6.523648      3.851502
  C      -9.217537     -6.217407      4.276312
  C      -9.749959     -4.925783      4.121409
  C      -8.985005     -3.959920      3.496773
  C      -7.670552     -4.237125      3.057081
  C      -6.974670     -3.272245      2.249695
  O      -5.760675     -3.330635      1.937255
  C      -7.727041     -2.098291      1.675110
  F      -8.675053     -2.488473      0.790576
  S      -7.441725     -0.567859      2.058774
  C      -2.621531     -4.317018      5.709192
  C      -1.308952     -4.160518      6.212930
  C      -1.055285     -3.390911      7.337112
  C      -2.098463     -2.773332      8.046072
  C      -3.399006     -2.967020      7.625163
  C      -3.693940     -3.731681      6.471540
  C      -5.061514     -4.013020      6.136137
  O      -5.472140     -4.441127      5.024424
  C      -6.157232     -3.934905      7.168688
  F      -7.222879     -3.275447      6.676083
  S      -6.166194     -4.666148      8.600239
  H      -0.495434     -3.463649      0.778088
  H       1.088024     -1.643137      1.032397
  H       0.549458      0.309728      2.516029
  H      -1.594931      0.349504      3.736538
  H      -7.544415     -7.525481      4.024600
  H      -9.814822     -6.993806      4.757740
  H     -10.753302     -4.693962      4.477013
  H      -9.393896     -2.959358      3.345694
  H      -0.469146     -4.588845      5.669386
  H      -0.022291     -3.250598      7.658398
  H      -1.886324     -2.155149      8.917750
  H      -4.219987     -2.505093      8.171871
  N      -4.114853     -4.479284     -0.039227
  N      -3.931838     -4.953518     -1.376123
  H      -4.825526     -5.331211     -1.694738
  H      -3.676781     -4.187556     -2.011353
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797122216825
  N      -2.928509     -3.671138      1.872175
  C      -2.808426     -4.449654      0.632845
  C      -2.395583     -5.848538      1.034686
  N      -3.286645     -6.287793      2.146725
  C      -4.344798     -7.203144      1.639752
  C      -5.474575     -7.214493      2.635893
  N      -5.802470     -5.816154      2.907961
  Mo     -4.257083     -4.429809      3.194910
  N      -2.852682     -4.999454      4.532059
  C      -1.808052     -5.915764      4.067686
  C      -2.485514     -6.959861      3.210796
  H      -1.311378     -6.411708      4.914476
  H      -1.035323     -5.367297      3.499632
  H      -3.169878     -7.545112      3.838296
  H      -1.761403     -7.649768      2.749625
  H      -6.339595     -7.734924      2.197768
  H      -5.204201     -7.755539      3.561459
  H      -4.699538     -6.784480      0.691388
  H      -3.926234     -8.207901      1.466700
  H      -2.051910     -4.006192     -0.034109
  H      -4.524440     -3.539957     -0.002397
  H      -1.355311     -5.832287      1.382239
  H      -2.474312     -6.543684      0.187480
  C      -2.034764     -2.621482      2.068043
  C      -0.782857     -2.616762      1.398282
  C       0.128969     -1.588054      1.550585
  C      -0.168654     -0.500057      2.384738
  C      -1.366535     -0.478964      3.071074
  C      -2.318056     -1.520884      2.956826
  C      -3.522444     -1.518116      3.743416
  O      -4.195295     -2.632241      3.858716
  C      -4.118902     -0.407355      4.457967
  F      -5.154023     -0.854858      5.246637
  S      -3.827215      1.198434      4.419854
  C      -7.095345     -5.538812      3.274324
  C      -7.934240     -6.523375      3.851409
  C      -9.217564     -6.216888      4.276308
  C      -9.749704     -4.925138      4.121587
  C      -8.984599     -3.959381      3.496951
  C      -7.670261     -4.236842      3.057127
  C      -6.974110     -3.272071      2.249798
  O      -5.760071     -3.330647      1.937634
  C      -7.726218     -2.097994      1.675054
  F      -8.675577     -2.488137      0.791972
  S      -7.439314     -0.567448      2.057148
  C      -2.621278     -4.317758      5.709493
  C      -1.308705     -4.161573      6.213408
  C      -1.054979     -3.391885      7.337504
  C      -2.098100     -2.774001      8.046311
  C      -3.398633     -2.967429      7.625301
  C      -3.693640     -3.732137      6.471711
  C      -5.061201     -4.013325      6.136298
  O      -5.471895     -4.441814      5.024721
  C      -6.157029     -3.934642      7.168723
  F      -7.222333     -3.274837      6.675883
  S      -6.166459     -4.665669      8.600389
  H      -0.495338     -3.463184      0.778428
  H       1.087380     -1.641755      1.032177
  H       0.547904      0.311254      2.515215
  H      -1.596526      0.350424      3.735671
  H      -7.544714     -7.525302      4.024390
  H      -9.814992     -6.993213      4.757679
  H     -10.752956     -4.693108      4.477309
  H      -9.393283     -2.958722      3.345983
  H      -0.468980     -4.590190      5.669972
  H      -0.021989     -3.251761      7.658882
  H      -1.885901     -2.155784      8.917950
  H      -4.219568     -2.505281      8.171886
  N      -4.114357     -4.479146     -0.039233
  N      -3.931258     -4.953466     -1.376001
  H      -4.824756     -5.331408     -1.694805
  H      -3.675884     -4.187653     -2.011261
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797121485791
  N      -2.928410     -3.671236      1.872264
  C      -2.808221     -4.449820      0.632985
  C      -2.395493     -5.848722      1.034829
  N      -3.286633     -6.287922      2.146871
  C      -4.344829     -7.203182      1.639829
  C      -5.474635     -7.214533      2.635944
  N      -5.802424     -5.816173      2.908055
  Mo     -4.256953     -4.429980      3.195128
  N      -2.852536     -4.999766      4.532241
  C      -1.807972     -5.916139      4.067817
  C      -2.485544     -6.960125      3.210884
  H      -1.311360     -6.412183      4.914582
  H      -1.035212     -5.367689      3.499790
  H      -3.169964     -7.545337      3.838363
  H      -1.761509     -7.650085      2.749671
  H      -6.339680     -7.734864      2.197759
  H      -5.204328     -7.755610      3.561509
  H      -4.699571     -6.784426      0.691503
  H      -3.926299     -8.207935      1.466674
  H      -2.051584     -4.006401     -0.033853
  H      -4.524332     -3.540130     -0.001924
  H      -1.355211     -5.832729      1.382340
  H      -2.474502     -6.543758      0.187554
  C      -2.034926     -2.621342      2.067969
  C      -0.782971     -2.616445      1.398275
  C       0.128538     -1.587427      1.550336
  C      -0.169436     -0.499274      2.384170
  C      -1.367340     -0.478367      3.070469
  C      -2.318533     -1.520614      2.956476
  C      -3.522858     -1.518040      3.743179
  O      -4.195196     -2.632435      3.858968
  C      -4.119710     -0.407271      4.457353
  F      -5.154344     -0.854981      5.246564
  S      -3.828915      1.198654      4.418295
  C      -7.095285     -5.538707      3.274328
  C      -7.934327     -6.523195      3.851315
  C      -9.217612     -6.216532      4.276227
  C      -9.749544     -4.924686      4.121623
  C      -8.984316     -3.959003      3.497020
  C      -7.670033     -4.236646      3.057151
  C      -6.973741     -3.271995      2.249791
  O      -5.759670     -3.330704      1.937753
  C      -7.725703     -2.097908      1.674876
  F      -8.675843     -2.488092      0.792659
  S      -7.437928     -0.567265      2.055975
  C      -2.621090     -4.318198      5.709725
  C      -1.308529     -4.162236      6.213735
  C      -1.054770     -3.392619      7.337858
  C      -2.097848     -2.774658      8.046666
  C      -3.398387     -2.967865      7.625579
  C      -3.693430     -3.732454      6.471913
  C      -5.060978     -4.013521      6.136446
  O      -5.471706     -4.442236      5.024951
  C      -6.156865     -3.934434      7.168774
  F      -7.221768     -3.273944      6.675955
  S      -6.166866     -4.665696      8.600316
  H      -0.495167     -3.462961      0.778682
  H       1.086993     -1.640978      1.031993
  H       0.546890      0.312272      2.514460
  H      -1.597608      0.351121      3.734839
  H      -7.544976     -7.525199      4.024245
  H      -9.815159     -6.992806      4.757535
  H     -10.752748     -4.692526      4.477403
  H      -9.392836     -2.958270      3.346108
  H      -0.468838     -4.590955      5.670326
  H      -0.021784     -3.252621      7.659276
  H      -1.885606     -2.156557      8.918381
  H      -4.219292     -2.505655      8.172158
  N      -4.114090     -4.479230     -0.039223
  N      -3.930889     -4.953185     -1.376044
  H      -4.824138     -5.331522     -1.695072
  H      -3.675726     -4.187131     -2.011096
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797122225204
  N      -2.928357     -3.671297      1.872317
  C      -2.808077     -4.449928      0.633067
  C      -2.395386     -5.848823      1.034949
  N      -3.286617     -6.287968      2.146958
  C      -4.344829     -7.203199      1.639884
  C      -5.474645     -7.214560      2.635987
  N      -5.802399     -5.816185      2.908114
  Mo     -4.256904     -4.430049      3.195247
  N      -2.852462     -4.999874      4.532331
  C      -1.807926     -5.916293      4.067888
  C      -2.485566     -6.960237      3.210961
  H      -1.311353     -6.412357      4.914660
  H      -1.035165     -5.367861      3.499852
  H      -3.170009     -7.545434      3.838427
  H      -1.761560     -7.650235      2.749757
  H      -6.339704     -7.734841      2.197780
  H      -5.204358     -7.755613      3.561567
  H      -4.699553     -6.784421      0.691559
  H      -3.926287     -8.207942      1.466691
  H      -2.051369     -4.006512     -0.033686
  H      -4.524380     -3.540349     -0.001527
  H      -1.355135     -5.832923      1.382529
  H      -2.474486     -6.543825      0.187653
  C      -2.035011     -2.621297      2.067921
  C      -0.783041     -2.616323      1.398245
  C       0.128282     -1.587111      1.550113
  C      -0.169895     -0.498822      2.383700
  C      -1.367798     -0.477997      3.069997
  C      -2.318790     -1.520457      2.956237
  C      -3.523063     -1.517977      3.743025
  O      -4.195145     -2.632516      3.859081
  C      -4.120114     -0.407213      4.457030
  F      -5.154526     -0.855031      5.246471
  S      -3.829746      1.198778      4.417559
  C      -7.095246     -5.538644      3.274317
  C      -7.934383     -6.523077      3.851255
  C      -9.217633     -6.216292      4.276195
  C      -9.749427     -4.924379      4.121674
  C      -8.984129     -3.958751      3.497077
  C      -7.669886     -4.236522      3.057148
  C      -6.973548     -3.271964      2.249719
  O      -5.759452     -3.330754      1.937733
  C      -7.725435     -2.097910      1.674666
  F      -8.676118     -2.488167      0.793060
  S      -7.437113     -0.567181      2.055035
  C      -2.620986     -4.318420      5.709872
  C      -1.308437     -4.162572      6.213922
  C      -1.054680     -3.393070      7.338113
  C      -2.097738     -2.775148      8.046983
  C      -3.398285     -2.968220      7.625843
  C      -3.693329     -3.732658      6.472074
  C      -5.060862     -4.013678      6.136549
  O      -5.471578     -4.442496      5.025082
  C      -6.156781     -3.934388      7.168806
  F      -7.221377     -3.273286      6.676086
  S      -6.167250     -4.665999      8.600163
  H      -0.495042     -3.462893      0.778810
  H       1.086751     -1.640608      1.031789
  H       0.546284      0.312882      2.513813
  H      -1.598249      0.351587      3.734183
  H      -7.545163     -7.525134      4.024166
  H      -9.815253     -6.992525      4.757480
  H     -10.752592     -4.692140      4.477511
  H      -9.392543     -2.957970      3.346206
  H      -0.468741     -4.591267      5.670504
  H      -0.021699     -3.253131      7.659545
  H      -1.885479     -2.157192      8.918800
  H      -4.219178     -2.506033      8.172459
  N      -4.113938     -4.479345     -0.039183
  N      -3.930721     -4.952968     -1.376072
  H      -4.823865     -5.331368     -1.695332
  H      -3.675632     -4.186712     -2.010921
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670660-2gjz/orca E -7299.797121610189
  N      -2.928365     -3.671312      1.872307
  C      -2.808043     -4.449969      0.633066
  C      -2.395341     -5.848853      1.034982
  N      -3.286618     -6.287958      2.146967
  C      -4.344822     -7.203214      1.639901
  C      -5.474635     -7.214579      2.636002
  N      -5.802413     -5.816198      2.908108
  Mo     -4.256937     -4.430045      3.195255
  N      -2.852436     -4.999812      4.532306
  C      -1.807903     -5.916258      4.067869
  C      -2.485575     -6.960221      3.210991
  H      -1.311332     -6.412285      4.914662
  H      -1.035157     -5.367846      3.499796
  H      -3.170011     -7.545409      3.838473
  H      -1.761574     -7.650244      2.749814
  H      -6.339692     -7.734870      2.197803
  H      -5.204339     -7.755583      3.561604
  H      -4.699524     -6.784469      0.691554
  H      -3.926247     -8.207949      1.466731
  H      -2.051321     -4.006551     -0.033668
  H      -4.524523     -3.540507     -0.001283
  H      -1.355117     -5.832930      1.382636
  H      -2.474415     -6.543875      0.187700
  C      -2.035033     -2.621312      2.067905
  C      -0.783035     -2.616354      1.398275
  C       0.128262     -1.587114      1.550118
  C      -0.169964     -0.498774      2.383620
  C      -1.367879     -0.477940      3.069891
  C      -2.318841     -1.520438      2.956187
  C      -3.523104     -1.517960      3.742978
  O      -4.195168     -2.632519      3.859065
  C      -4.120186     -0.407216      4.456987
  F      -5.154608     -0.855054      5.246394
  S      -3.829832      1.198778      4.417568
  C      -7.095244     -5.538641      3.274296
  C      -7.934408     -6.523056      3.851230
  C      -9.217634     -6.216230      4.276209
  C      -9.749382     -4.924288      4.121727
  C      -8.984078     -3.958684      3.497110
  C      -7.669853     -4.236499      3.057129
  C      -6.973539     -3.271987      2.249636
  O      -5.759432     -3.330802      1.937650
  C      -7.725418     -2.097987      1.674503
  F      -8.676430     -2.488326      0.793277
  S      -7.436805     -0.567191      2.054396
  C      -2.620948     -4.318410      5.709876
  C      -1.308403     -4.162569      6.213923
  C      -1.054664     -3.393127      7.338154
  C      -2.097723     -2.775272      8.047078
  C      -3.398272     -2.968319      7.625926
  C      -3.693305     -3.732683      6.472105
  C      -5.060825     -4.013739      6.136571
  O      -5.471519     -4.442614      5.025117
  C      -6.156739     -3.934408      7.168810
  F      -7.221199     -3.272982      6.676177
  S      -6.167426     -4.666259      8.600033
  H      -0.494951     -3.462932      0.778889
  H       1.086750     -1.640640      1.031829
  H       0.546189      0.312960      2.513691
  H      -1.598386      0.351677      3.734019
  H      -7.545241     -7.525137      4.024132
  H      -9.815268     -6.992447      4.757500
  H     -10.752527     -4.692027      4.477609
  H      -9.392462     -2.957888      3.346264
  H      -0.468684     -4.591204      5.670489
  H      -0.021685     -3.253180      7.659575
  H      -1.885465     -2.157387      8.918946
  H      -4.219168     -2.506182      8.172580
  N      -4.113928     -4.479428     -0.039145
  N      -3.930799     -4.952847     -1.376083
  H      -4.823992     -5.330978     -1.695524
  H      -3.675518     -4.186529     -2.010792
