123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.352155879380
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
  N      -3.173573     -1.719627      5.798993
  H      -3.392909     -0.761589      5.525820
  H      -2.843787     -1.877503      6.751299
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.370040029994
  N      -3.330759     -3.161442      1.921456
  C      -3.625018     -3.963545      0.714176
  C      -3.220474     -5.423323      0.923978
  N      -3.726733     -5.900123      2.230162
  C      -5.163562     -6.261627      2.152644
  C      -5.803794     -6.041914      3.527657
  N      -5.471576     -4.691531      4.032926
  Mo     -3.529132     -4.217416      3.676456
  N      -2.275950     -5.566500      4.599901
  C      -1.725703     -6.409009      3.538974
  C      -2.889653     -7.021757      2.725018
  H      -1.074649     -7.220781      3.900182
  H      -1.105622     -5.794013      2.863852
  H      -3.491748     -7.636408      3.400738
  H      -2.535838     -7.657060      1.894273
  H      -6.885052     -6.214825      3.423622
  H      -5.432051     -6.814569      4.228380
  H      -5.645135     -5.578239      1.444602
  H      -5.304292     -7.297218      1.797919
  H      -3.079660     -3.612947     -0.175600
  H      -4.701746     -3.907926      0.454806
  H      -2.125829     -5.462044      0.952368
  H      -3.571981     -6.065718      0.096648
  C      -3.767609     -1.163973      0.485246
  C      -2.832667     -1.831269      1.523698
  C      -2.773616     -0.862782      2.711450
  C      -1.392059     -1.918298      0.918477
  C      -0.381099     -2.605387      1.840551
  C       0.852259     -3.164580      1.119029
  C       0.560635     -4.419614      0.293433
  C       1.763676     -4.774151     -0.597764
  C       3.096359     -4.417879      0.085295
  C       2.962233     -4.535993      1.603196
  C       1.958317     -3.499842      2.139940
  C      -6.297130     -2.720083      5.304810
  C      -6.660559     -4.039759      4.610552
  C      -7.329345     -4.935027      5.681702
  C      -7.722473     -3.714702      3.512253
  C      -7.210334     -2.740350      2.449913
  C      -8.048078     -2.676773      1.162113
  C      -9.528388     -2.391202      1.436846
  C     -10.265685     -2.035436      0.134304
  C      -9.706076     -2.820904     -1.066187
  C      -9.142742     -4.164903     -0.605549
  C      -7.919339     -3.949722      0.301247
  C      -3.082051     -5.382177      6.928368
  C      -2.171837     -6.145653      5.941463
  C      -2.646785     -7.621337      6.002688
  C      -0.699600     -6.106010      6.457368
  C      -0.059874     -4.718781      6.368770
  C       1.469484     -4.718414      6.489603
  C       1.947515     -5.268440      7.839263
  C       3.474486     -5.235124      7.944732
  C       4.002271     -3.813145      7.750691
  C       3.538612     -3.259354      6.403033
  C       2.012474     -3.294922      6.305771
  H      -4.790424     -1.149117      0.873291
  H      -3.769907     -1.687495     -0.474447
  H      -3.447418     -0.134559      0.302346
  H      -2.484887      0.132158      2.357442
  H      -2.035885     -1.200946      3.436102
  H      -3.759680     -0.798529      3.177529
  H      -1.443082     -2.463166     -0.032331
  H      -1.052533     -0.901401      0.685963
  H      -0.899883     -3.414771      2.377657
  H      -0.029552     -1.884288      2.589549
  H       1.220901     -2.386342      0.433055
  H      -0.328627     -4.279800     -0.331764
  H       0.349593     -5.247584      0.983277
  H       1.737514     -5.846730     -0.827239
  H       1.689442     -4.236097     -1.550864
  H       3.385165     -3.389495     -0.164970
  H       3.892445     -5.077765     -0.279196
  H       2.626127     -5.550894      1.850430
  H       3.938826     -4.392142      2.080433
  H       1.490792     -3.892171      3.052082
  H       2.486254     -2.577178      2.411370
  H      -5.836349     -2.918071      6.274980
  H      -5.602005     -2.162926      4.678672
  H      -7.200905     -2.125639      5.469318
  H      -8.080511     -4.360204      6.230467
  H      -6.575862     -5.292271      6.390247
  H      -7.826231     -5.804508      5.241615
  H      -8.607902     -3.300578      4.009022
  H      -8.031718     -4.651299      3.032199
  H      -7.179737     -1.731063      2.878975
  H      -6.177304     -3.021841      2.203351
  H      -7.658714     -1.830101      0.575811
  H      -9.623968     -1.565900      2.152894
  H      -9.985276     -3.276572      1.894129
  H     -10.173032     -0.960260     -0.061987
  H     -11.334127     -2.252876      0.255393
  H     -10.492672     -2.973623     -1.814483
  H      -8.902725     -2.250329     -1.549094
  H      -9.924444     -4.710908     -0.062590
  H      -8.860681     -4.776044     -1.471531
  H      -7.016221     -3.868596     -0.317626
  H      -7.794139     -4.828245      0.945472
  H      -3.341237     -6.023020      7.776516
  H      -2.587488     -4.493845      7.325324
  H      -3.997938     -5.093962      6.404789
  H      -2.088151     -8.274835      5.326854
  H      -2.512250     -8.005211      7.018187
  H      -3.710666     -7.680608      5.751192
  H      -0.688183     -6.466534      7.492670
  H      -0.103004     -6.806609      5.856453
  H      -0.465228     -4.071786      7.157786
  H      -0.338443     -4.288319      5.396361
  H       1.883244     -5.354246      5.690602
  H       1.513436     -4.662467      8.646879
  H       1.597786     -6.299422      7.969119
  H       3.788861     -5.623362      8.922034
  H       3.904433     -5.888391      7.173326
  H       5.098277     -3.807101      7.804835
  H       3.623977     -3.171445      8.557891
  H       3.897780     -2.230323      6.274434
  H       3.968681     -3.866590      5.595208
  H       1.693248     -2.900398      5.333415
  H       1.586824     -2.647985      7.085424
  N      -3.277572     -2.658971      5.046208
  N      -3.123222     -1.720289      5.873197
  H      -3.325119     -0.743229      5.618485
  H      -2.793342     -1.897138      6.829877
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.386326611385
  N      -3.331682     -3.175624      1.945541
  C      -3.619847     -3.967525      0.724240
  C      -3.215266     -5.423407      0.918812
  N      -3.733800     -5.923390      2.218500
  C      -5.175155     -6.285325      2.127985
  C      -5.819259     -6.086552      3.496542
  N      -5.495116     -4.736554      4.025883
  Mo     -3.557521     -4.243024      3.687707
  N      -2.299439     -5.585977      4.593317
  C      -1.741167     -6.436077      3.531251
  C      -2.891311     -7.051015      2.714417
  H      -1.088943     -7.247690      3.895671
  H      -1.116935     -5.821386      2.856796
  H      -3.498903     -7.673208      3.383784
  H      -2.532843     -7.679077      1.877835
  H      -6.900652     -6.256969      3.382934
  H      -5.453125     -6.869592      4.189757
  H      -5.650833     -5.592579      1.419973
  H      -5.306808     -7.317877      1.757817
  H      -3.063041     -3.606745     -0.154781
  H      -4.693847     -3.904697      0.453596
  H      -2.117573     -5.464882      0.960175
  H      -3.558712     -6.060848      0.082979
  C      -3.729452     -1.132897      0.556287
  C      -2.811495     -1.832618      1.588288
  C      -2.759127     -0.904030      2.812294
  C      -1.364902     -1.929302      1.000053
  C      -0.364999     -2.657746      1.905948
  C       0.865890     -3.216825      1.178038
  C       0.557099     -4.432923      0.297466
  C       1.767867     -4.787057     -0.592914
  C       3.106732     -4.489558      0.119027
  C       2.953043     -4.655088      1.634342
  C       1.959101     -3.615019      2.196492
  C      -6.303508     -2.775417      5.332014
  C      -6.686148     -4.080502      4.616147
  C      -7.356137     -4.992370      5.671383
  C      -7.735557     -3.732227      3.513235
  C      -7.217849     -2.738345      2.466703
  C      -8.046833     -2.650073      1.172804
  C      -9.533632     -2.364569      1.428060
  C     -10.255629     -1.990488      0.115867
  C      -9.678708     -2.758796     -1.095226
  C      -9.114062     -4.111991     -0.651261
  C      -7.904270     -3.908656      0.284535
  C      -3.081929     -5.332900      6.927130
  C      -2.184281     -6.133436      5.954166
  C      -2.655760     -7.606583      6.044255
  C      -0.705596     -6.069068      6.448597
  C      -0.076428     -4.675674      6.335617
  C       1.455305     -4.650960      6.437047
  C       1.972469     -5.192013      7.779799
  C       3.504641     -5.134549      7.861380
  C       4.014296     -3.705042      7.644171
  C       3.512481     -3.158381      6.302612
  C       1.981624     -3.220404      6.231808
  H      -4.764059     -1.114785      0.932993
  H      -3.727435     -1.633058     -0.422492
  H      -3.394584     -0.097158      0.402365
  H      -2.450361      0.101892      2.489109
  H      -2.039219     -1.270679      3.551981
  H      -3.753830     -0.839110      3.274640
  H      -1.414313     -2.446536      0.027034
  H      -1.009198     -0.905985      0.796695
  H      -0.895496     -3.481802      2.414198
  H      -0.009959     -1.968520      2.690554
  H       1.260762     -2.418593      0.521831
  H      -0.326847     -4.249695     -0.333257
  H       0.313240     -5.283612      0.957535
  H       1.718603     -5.853850     -0.865072
  H       1.717712     -4.212824     -1.532002
  H       3.425968     -3.455903     -0.094077
  H       3.895836     -5.155006     -0.263984
  H       2.590876     -5.675365      1.844349
  H       3.929495     -4.553281      2.133080
  H       1.468641     -4.030565      3.092110
  H       2.502539     -2.709841      2.513245
  H      -5.829595     -2.991518      6.299354
  H      -5.602825     -2.199259      4.718384
  H      -7.208615     -2.176938      5.514700
  H      -8.109724     -4.420950      6.232826
  H      -6.599464     -5.363306      6.379207
  H      -7.860277     -5.859279      5.219098
  H      -8.626838     -3.324273      4.015445
  H      -8.050620     -4.664679      3.016103
  H      -7.183780     -1.731978      2.916095
  H      -6.179538     -3.013223      2.217339
  H      -7.647776     -1.790353      0.604074
  H      -9.641925     -1.549223      2.161741
  H     -10.000144     -3.260180      1.869629
  H     -10.163391     -0.907059     -0.062192
  H     -11.330874     -2.209114      0.218298
  H     -10.456185     -2.897521     -1.862265
  H      -8.867478     -2.174710     -1.560962
  H      -9.905288     -4.675590     -0.128942
  H      -8.817201     -4.711711     -1.525952
  H      -6.985160     -3.814077     -0.317714
  H      -7.783575     -4.803337      0.916503
  H      -3.323516     -5.945041      7.808545
  H      -2.586891     -4.418074      7.279313
  H      -4.014975     -5.058895      6.417353
  H      -2.098334     -8.276236      5.372883
  H      -2.509477     -7.971008      7.071283
  H      -3.727896     -7.677178      5.802604
  H      -0.678395     -6.418080      7.493301
  H      -0.107994     -6.781625      5.851589
  H      -0.482813     -4.018764      7.123926
  H      -0.374924     -4.252090      5.362957
  H       1.865157     -5.289476      5.630308
  H       1.539998     -4.585576      8.596649
  H       1.634989     -6.230804      7.924819
  H       3.845279     -5.516742      8.837843
  H       3.932108     -5.791689      7.083685
  H       5.115903     -3.682511      7.679350
  H       3.643857     -3.059822      8.460340
  H       3.857289     -2.121000      6.159512
  H       3.937801     -3.763753      5.482481
  H       1.633351     -2.830773      5.262062
  H       1.556189     -2.572076      7.019047
  N      -3.321430     -2.771316      5.017573
  N      -3.165258     -1.838416      5.864174
  H      -3.368116     -0.849666      5.629024
  H      -2.832082     -2.023477      6.824342
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.397313574074
  N      -3.330405     -3.170071      1.969191
  C      -3.616822     -3.949003      0.742191
  C      -3.215079     -5.400267      0.919911
  N      -3.738950     -5.917528      2.210148
  C      -5.178874     -6.278957      2.114034
  C      -5.822142     -6.097480      3.477060
  N      -5.507537     -4.753661      4.024413
  Mo     -3.580714     -4.237255      3.701733
  N      -2.318708     -5.578028      4.573563
  C      -1.753368     -6.433407      3.515875
  C      -2.892170     -7.047122      2.700402
  H      -1.101473     -7.244273      3.884727
  H      -1.124250     -5.819992      2.844417
  H      -3.504626     -7.674782      3.362497
  H      -2.533071     -7.667574      1.858047
  H      -6.904333     -6.264063      3.360104
  H      -5.459683     -6.887439      4.163888
  H      -5.649755     -5.579821      1.407650
  H      -5.302441     -7.308282      1.730988
  H      -3.051344     -3.577196     -0.127643
  H      -4.688063     -3.875588      0.464831
  H      -2.117016     -5.447135      0.970226
  H      -3.554290     -6.032736      0.078203
  C      -3.693173     -1.112925      0.604006
  C      -2.789624     -1.823710      1.635691
  C      -2.736354     -0.910711      2.868796
  C      -1.344774     -1.936400      1.056539
  C      -0.355296     -2.686819      1.954164
  C       0.870808     -3.255347      1.226886
  C       0.549779     -4.450325      0.320296
  C       1.764024     -4.814601     -0.563373
  C       3.103884     -4.554771      0.165524
  C       2.933900     -4.737966      1.677890
  C       1.950608     -3.689309      2.246407
  C      -6.315715     -2.803787      5.353886
  C      -6.699374     -4.098484      4.624858
  C      -7.363069     -5.025662      5.665704
  C      -7.740964     -3.744786      3.521254
  C      -7.226267     -2.736741      2.486762
  C      -8.046773     -2.641170      1.189369
  C      -9.539275     -2.368280      1.425827
  C     -10.248655     -1.992579      0.105532
  C      -9.649763     -2.746956     -1.106452
  C      -9.074429     -4.098467     -0.668319
  C      -7.880790     -3.890178      0.288772
  C      -3.081676     -5.295368      6.915095
  C      -2.196368     -6.108237      5.944836
  C      -2.665045     -7.576148      6.038594
  C      -0.714311     -6.033329      6.422991
  C      -0.089453     -4.639114      6.303337
  C       1.441184     -4.604658      6.390369
  C       1.982440     -5.151418      7.721818
  C       3.515626     -5.084261      7.786813
  C       4.017746     -3.651945      7.564490
  C       3.492174     -3.098742      6.233756
  C       1.960666     -3.171694      6.181167
  H      -4.732978     -1.085584      0.971713
  H      -3.689728     -1.607509     -0.379613
  H      -3.347779     -0.077308      0.457046
  H      -2.412313      0.094560      2.552082
  H      -2.030943     -1.285967      3.620679
  H      -3.732362     -0.834963      3.331190
  H      -1.396880     -2.440909      0.074862
  H      -0.975948     -0.913454      0.862257
  H      -0.894552     -3.514442      2.450433
  H       0.003407     -2.016417      2.755842
  H       1.286758     -2.452955      0.585379
  H      -0.326957     -4.242600     -0.314907
  H       0.280390     -5.307766      0.965341
  H       1.697545     -5.876674     -0.855074
  H       1.733021     -4.225877     -1.495906
  H       3.446131     -3.523218     -0.030919
  H       3.885784     -5.227194     -0.223401
  H       2.551425     -5.756169      1.870983
  H       3.906705     -4.664337      2.191056
  H       1.442692     -4.109378      3.132286
  H       2.504656     -2.797282      2.586392
  H      -5.830380     -3.025881      6.316448
  H      -5.618849     -2.206077      4.753927
  H      -7.226420     -2.214010      5.548863
  H      -8.121525     -4.465111      6.235938
  H      -6.603704     -5.400466      6.371151
  H      -7.865047     -5.891987      5.205638
  H      -8.639452     -3.348101      4.024420
  H      -8.053012     -4.676094      3.015798
  H      -7.197431     -1.733715      2.948282
  H      -6.183110     -2.998063      2.236774
  H      -7.647634     -1.772415      0.631652
  H      -9.666244     -1.560843      2.167481
  H     -10.005260     -3.271630      1.857623
  H     -10.166096     -0.905403     -0.062920
  H     -11.324856     -2.220030      0.191815
  H     -10.415489     -2.883671     -1.887223
  H      -8.838554     -2.148870     -1.558438
  H      -9.866844     -4.678607     -0.162099
  H      -8.760192     -4.690186     -1.543783
  H      -6.950989     -3.780355     -0.296999
  H      -7.756584     -4.790473      0.914996
  H      -3.305871     -5.897159      7.810720
  H      -2.587753     -4.369342      7.242964
  H      -4.027557     -5.023100      6.426028
  H      -2.108956     -8.246871      5.364479
  H      -2.512040     -7.938942      7.067487
  H      -3.739757     -7.652253      5.802104
  H      -0.674715     -6.382554      7.469601
  H      -0.119765     -6.750487      5.824826
  H      -0.493410     -3.980837      7.094768
  H      -0.401209     -4.210990      5.335845
  H       1.844874     -5.239754      5.574403
  H       1.554105     -4.550394      8.548202
  H       1.649126     -6.192697      7.869647
  H       3.872508     -5.470806      8.756981
  H       3.937708     -5.739077      7.001245
  H       5.120723     -3.622443      7.587030
  H       3.656605     -3.009755      8.390108
  H       3.831025     -2.058518      6.088204
  H       3.910133     -3.697029      5.401759
  H       1.593802     -2.776811      5.218924
  H       1.538337     -2.527939      6.977194
  N      -3.359625     -2.874229      4.969462
  N      -3.193533     -1.953154      5.839094
  H      -3.394695     -0.959028      5.632021
  H      -2.856657     -2.154022      6.793561
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.401321460754
  N      -3.326086     -3.184095      2.015719
  C      -3.605852     -3.942626      0.781318
  C      -3.210262     -5.396393      0.940523
  N      -3.750666     -5.932140      2.211785
  C      -5.185059     -6.288301      2.092070
  C      -5.847411     -6.125093      3.445501
  N      -5.545546     -4.794163      4.015716
  Mo     -3.622738     -4.257406      3.730430
  N      -2.358962     -5.596324      4.579478
  C      -1.786053     -6.457486      3.533156
  C      -2.912463     -7.064516      2.702984
  H      -1.138585     -7.266172      3.913158
  H      -1.146143     -5.848380      2.869119
  H      -3.535780     -7.696856      3.349462
  H      -2.545521     -7.676344      1.857934
  H      -6.928389     -6.285095      3.310739
  H      -5.500157     -6.925279      4.128048
  H      -5.642480     -5.581103      1.385955
  H      -5.301164     -7.312636      1.693015
  H      -3.027952     -3.558871     -0.075025
  H      -4.672899     -3.857453      0.491782
  H      -2.114056     -5.450700      1.004611
  H      -3.540601     -6.016710      0.086167
  C      -3.630785     -1.097080      0.691625
  C      -2.753159     -1.843215      1.718924
  C      -2.701894     -0.965359      2.973591
  C      -1.304494     -1.970468      1.156958
  C      -0.343978     -2.761464      2.048596
  C       0.890236     -3.326217      1.333936
  C       0.575154     -4.472320      0.365123
  C       1.808987     -4.827663     -0.491759
  C       3.129249     -4.629528      0.287662
  C       2.908746     -4.868213      1.784275
  C       1.929029     -3.825345      2.365142
  C      -6.360063     -2.868321      5.367270
  C      -6.740920     -4.146501      4.614083
  C      -7.413406     -5.093609      5.629083
  C      -7.767438     -3.773838      3.504659
  C      -7.244751     -2.739541      2.502673
  C      -8.045695     -2.614769      1.197061
  C      -9.542264     -2.353652      1.411438
  C     -10.229252     -1.951418      0.088644
  C      -9.604634     -2.669723     -1.130776
  C      -9.025830     -4.026647     -0.719717
  C      -7.855152     -3.836928      0.266495
  C      -3.067462     -5.263480      6.934942
  C      -2.202966     -6.089712      5.962607
  C      -2.655325     -7.557421      6.096573
  C      -0.709125     -5.988505      6.393566
  C      -0.110895     -4.587371      6.245098
  C       1.419253     -4.526117      6.275347
  C       2.023440     -5.070661      7.578820
  C       3.554999     -4.977465      7.583459
  C       4.027206     -3.539309      7.341480
  C       3.436335     -2.987746      6.038952
  C       1.907245     -3.086502      6.047796
  H      -4.673417     -1.057091      1.045885
  H      -3.624575     -1.571591     -0.300063
  H      -3.266646     -0.065848      0.567159
  H      -2.351728      0.038939      2.688614
  H      -2.020645     -1.372028      3.730018
  H      -3.702103     -0.878247      3.422934
  H      -1.350925     -2.444686      0.161475
  H      -0.913146     -0.951288      0.991400
  H      -0.904016     -3.597105      2.506362
  H       0.003646     -2.126674      2.882118
  H       1.343010     -2.508170      0.740219
  H      -0.274882     -4.219966     -0.287866
  H       0.263396     -5.348900      0.961939
  H       1.729102     -5.873469     -0.831096
  H       1.821097     -4.202229     -1.399327
  H       3.499985     -3.600308      0.143483
  H       3.908570     -5.300572     -0.105918
  H       2.500900     -5.884212      1.924467
  H       3.864108     -4.838713      2.331312
  H       1.385852     -4.270908      3.215961
  H       2.486627     -2.961152      2.763036
  H      -5.864015     -3.105422      6.319397
  H      -5.672760     -2.249128      4.780235
  H      -7.272621     -2.290859      5.581841
  H      -8.181316     -4.548309      6.199593
  H      -6.662810     -5.476358      6.337549
  H      -7.905846     -5.952962      5.149498
  H      -8.675297     -3.393856      4.002740
  H      -8.072311     -4.693523      2.976773
  H      -7.223973     -1.749307      2.989202
  H      -6.197072     -2.987145      2.260017
  H      -7.641262     -1.731263      0.668553
  H      -9.688682     -1.567177      2.170189
  H     -10.011466     -3.267326      1.814714
  H     -10.152614     -0.860773     -0.051108
  H     -11.304642     -2.185740      0.149278
  H     -10.353757     -2.788464     -1.928977
  H      -8.791699     -2.054104     -1.552618
  H      -9.822220     -4.626986     -0.246612
  H      -8.691129     -4.593517     -1.602744
  H      -6.913388     -3.706430     -0.293652
  H      -7.736207     -4.751986      0.869798
  H      -3.239213     -5.836812      7.858802
  H      -2.585167     -4.315408      7.208111
  H      -4.039153     -5.027782      6.480446
  H      -2.110216     -8.234917      5.423096
  H      -2.474224     -7.900061      7.126950
  H      -3.733082     -7.648819      5.888189
  H      -0.629481     -6.331174      7.439260
  H      -0.123111     -6.702590      5.785695
  H      -0.497556     -3.930410      7.045097
  H      -0.466197     -4.165213      5.290616
  H       1.800686     -5.151673      5.442339
  H       1.618099     -4.481615      8.423962
  H       1.711551     -6.115702      7.737532
  H       3.957551     -5.361148      8.535360
  H       3.955379     -5.625126      6.782032
  H       5.128405     -3.492796      7.318559
  H       3.694973     -2.904431      8.183425
  H       3.752690     -1.943250      5.882749
  H       3.828365     -3.573310      5.186790
  H       1.492261     -2.693022      5.105587
  H       1.506376     -2.452140      6.861070
  N      -3.431160     -2.934856      4.981962
  N      -3.270576     -2.023541      5.871039
  H      -3.480512     -1.032057      5.684431
  H      -2.930994     -2.239218      6.817307
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.404205505710
  N      -3.321934     -3.196379      2.065487
  C      -3.604572     -3.940511      0.831312
  C      -3.213553     -5.396889      0.977139
  N      -3.769326     -5.943316      2.231221
  C      -5.198147     -6.290558      2.090621
  C      -5.879780     -6.138507      3.434644
  N      -5.588123     -4.819320      4.018802
  Mo     -3.666118     -4.270458      3.766852
  N      -2.405523     -5.608684      4.600870
  C      -1.826954     -6.477867      3.570564
  C      -2.944987     -7.077054      2.728691
  H      -1.187900     -7.284477      3.966499
  H      -1.172710     -5.879226      2.911240
  H      -3.579855     -7.709179      3.363919
  H      -2.571885     -7.685829      1.884461
  H      -6.959220     -6.291593      3.281241
  H      -5.549163     -6.946891      4.115992
  H      -5.642676     -5.577489      1.383231
  H      -5.311191     -7.311241      1.680661
  H      -3.022073     -3.549491     -0.018777
  H      -4.669759     -3.847758      0.537436
  H      -2.119076     -5.458276      1.049597
  H      -3.538682     -6.006636      0.112976
  C      -3.601085     -1.106073      0.757951
  C      -2.726977     -1.864378      1.778861
  C      -2.660746     -0.993846      3.034432
  C      -1.286135     -2.002665      1.201068
  C      -0.313444     -2.791674      2.077658
  C       0.916541     -3.342997      1.346198
  C       0.601672     -4.482497      0.370231
  C       1.829445     -4.826352     -0.496821
  C       3.154501     -4.624649      0.269768
  C       2.951485     -4.869505      1.766311
  C       1.969871     -3.839459      2.361514
  C      -6.410917     -2.906810      5.375333
  C      -6.786615     -4.175525      4.608856
  C      -7.471544     -5.131476      5.606665
  C      -7.797472     -3.792959      3.489334
  C      -7.262776     -2.745945      2.509260
  C      -8.042624     -2.607440      1.193548
  C      -9.541802     -2.349910      1.383666
  C     -10.206160     -1.937689      0.054136
  C      -9.559136     -2.639355     -1.161287
  C      -8.981488     -3.997260     -0.757265
  C      -7.832403     -3.816934      0.253036
  C      -3.061727     -5.230148      6.967010
  C      -2.215455     -6.065701      5.993087
  C      -2.663234     -7.531241      6.156533
  C      -0.713315     -5.955563      6.391577
  C      -0.118968     -4.555403      6.233105
  C       1.410112     -4.496346      6.233727
  C       2.040721     -5.050977      7.518906
  C       3.570448     -4.961417      7.491726
  C       4.043559     -3.526567      7.240200
  C       3.423744     -2.965925      5.956439
  C       1.896803     -3.059736      5.998089
  H      -4.639522     -1.052551      1.118327
  H      -3.607310     -1.580029     -0.232545
  H      -3.225975     -0.080290      0.629487
  H      -2.293721      0.004507      2.754669
  H      -1.988846     -1.413892      3.789696
  H      -3.658195     -0.890093      3.482963
  H      -1.347573     -2.472819      0.205833
  H      -0.892761     -0.986420      1.027079
  H      -0.862086     -3.632626      2.537807
  H       0.036612     -2.161787      2.912553
  H       1.358999     -2.518228      0.755618
  H      -0.253912     -4.232806     -0.274577
  H       0.297186     -5.363981      0.961876
  H       1.752262     -5.869485     -0.841892
  H       1.830181     -4.197993     -1.401363
  H       3.517335     -3.593763      0.125457
  H       3.934168     -5.286765     -0.135534
  H       2.555057     -5.888846      1.908378
  H       3.910751     -4.835600      2.304441
  H       1.441625     -4.290968      3.216819
  H       2.522767     -2.973683      2.758833
  H      -5.899805     -3.150749      6.316184
  H      -5.739107     -2.270260      4.791071
  H      -7.325902     -2.343435      5.609834
  H      -8.250197     -4.594961      6.168781
  H      -6.731880     -5.515409      6.324034
  H      -7.952692     -5.988084      5.114170
  H      -8.714503     -3.422426      3.976218
  H      -8.095357     -4.705707      2.947941
  H      -7.248719     -1.762612      3.007349
  H      -6.211227     -2.987286      2.279177
  H      -7.630286     -1.718531      0.681985
  H      -9.704063     -1.572505      2.146978
  H     -10.016556     -3.266060      1.771865
  H     -10.132358     -0.846262     -0.073193
  H     -11.280990     -2.174485      0.093739
  H     -10.292901     -2.749507     -1.973607
  H      -8.743035     -2.015992     -1.562572
  H      -9.783496     -4.606503     -0.308005
  H      -8.629093     -4.553291     -1.639189
  H      -6.879450     -3.679112     -0.284148
  H      -7.722313     -4.737716      0.847535
  H      -3.180629     -5.775788      7.914109
  H      -2.594668     -4.263599      7.190001
  H      -4.056030     -5.033904      6.545451
  H      -2.130308     -8.215889      5.483109
  H      -2.464371     -7.861789      7.186535
  H      -3.742927     -7.625928      5.967612
  H      -0.608972     -6.299204      7.433895
  H      -0.137647     -6.669242      5.776108
  H      -0.488914     -3.898026      7.039313
  H      -0.493368     -4.128097      5.288465
  H       1.772263     -5.118549      5.391044
  H       1.655056     -4.467448      8.375639
  H       1.727842     -6.094055      7.680250
  H       3.992831     -5.348928      8.432179
  H       3.951572     -5.609747      6.682748
  H       5.143023     -3.484886      7.191458
  H       3.737905     -2.892560      8.091476
  H       3.740923     -1.923312      5.796599
  H       3.793775     -3.546714      5.092701
  H       1.460018     -2.663162      5.068136
  H       1.515307     -2.425741      6.819661
  N      -3.502428     -2.945521      5.022763
  N      -3.349551     -2.040026      5.924296
  H      -3.573801     -1.053617      5.749744
  H      -3.001303     -2.265382      6.862566
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.406435554216
  N      -3.308910     -3.200676      2.105054
  C      -3.592413     -3.932813      0.868486
  C      -3.203128     -5.390642      1.001352
  N      -3.774394     -5.949058      2.239601
  C      -5.198582     -6.294921      2.081507
  C      -5.899052     -6.157300      3.418226
  N      -5.624629     -4.845911      4.015629
  Mo     -3.704393     -4.275494      3.792251
  N      -2.441065     -5.607780      4.608359
  C      -1.849026     -6.480220      3.594760
  C      -2.957519     -7.078967      2.744333
  H      -1.216100     -7.280795      4.009448
  H      -1.180300     -5.890558      2.939798
  H      -3.599222     -7.713156      3.371274
  H      -2.575617     -7.685435      1.902292
  H      -6.975938     -6.312723      3.247058
  H      -5.577983     -6.972343      4.097316
  H      -5.637126     -5.578889      1.373921
  H      -5.305732     -7.312886      1.661459
  H      -3.008605     -3.535206      0.022372
  H      -4.656351     -3.838191      0.570610
  H      -2.109492     -5.454617      1.081533
  H      -3.520286     -5.990068      0.126304
  C      -3.556433     -1.092317      0.817897
  C      -2.693435     -1.875610      1.832135
  C      -2.615872     -1.021372      3.095502
  C      -1.257982     -2.030496      1.251378
  C      -0.294085     -2.833064      2.121954
  C       0.932987     -3.382744      1.386340
  C       0.612093     -4.510237      0.399075
  C       1.837677     -4.855978     -0.468318
  C       3.163288     -4.667570      0.298295
  C       2.960833     -4.920267      1.792557
  C       1.984352     -3.891983      2.395726
  C      -6.483254     -2.960620      5.393673
  C      -6.834111     -4.217492      4.600761
  C      -7.527539     -5.194458      5.572230
  C      -7.830417     -3.822247      3.472125
  C      -7.290982     -2.750234      2.523484
  C      -8.050792     -2.592233      1.198955
  C      -9.554272     -2.351414      1.369172
  C     -10.201074     -1.921740      0.037623
  C      -9.527916     -2.592030     -1.179861
  C      -8.941927     -3.950605     -0.793950
  C      -7.813587     -3.780300      0.239330
  C      -3.045495     -5.208138      6.989560
  C      -2.212940     -6.037655      6.006069
  C      -2.651633     -7.504960      6.188950
  C      -0.706084     -5.914320      6.373058
  C      -0.123130     -4.511711      6.207732
  C       1.405139     -4.451229      6.178624
  C       2.061360     -5.013859      7.446590
  C       3.588985     -4.925601      7.388176
  C       4.060296     -3.492710      7.128146
  C       3.413076     -2.925124      5.862123
  C       1.888500     -3.016297      5.935515
  H      -4.593081     -1.025463      1.179703
  H      -3.571230     -1.557413     -0.175976
  H      -3.166367     -0.071539      0.695688
  H      -2.220996     -0.029764      2.831438
  H      -1.963854     -1.466283      3.853965
  H      -3.614069     -0.895904      3.534011
  H      -1.327953     -2.491482      0.253104
  H      -0.851305     -1.019204      1.079433
  H      -0.846541     -3.675518      2.575397
  H       0.055404     -2.213840      2.964465
  H       1.381142     -2.554530      0.805411
  H      -0.240652     -4.250838     -0.245053
  H       0.297918     -5.394261      0.981934
  H       1.753430     -5.895561     -0.821538
  H       1.842931     -4.222790     -1.369271
  H       3.532097     -3.638203      0.159633
  H       3.939390     -5.329759     -0.112947
  H       2.562018     -5.939121      1.930002
  H       3.920182     -4.894609      2.330627
  H       1.457126     -4.345324      3.250198
  H       2.539880     -3.031702      2.800222
  H      -5.958631     -3.213110      6.323855
  H      -5.833091     -2.292691      4.821233
  H      -7.409829     -2.426199      5.649104
  H      -8.324046     -4.676624      6.126062
  H      -6.798259     -5.579274      6.299309
  H      -7.987923     -6.049088      5.058036
  H      -8.760604     -3.472001      3.948904
  H      -8.112656     -4.725852      2.908189
  H      -7.291829     -1.777574      3.041184
  H      -6.233653     -2.976536      2.304392
  H      -7.637865     -1.690131      0.711708
  H      -9.736903     -1.590460      2.143915
  H     -10.027197     -3.277558      1.734707
  H     -10.138461     -0.827534     -0.068268
  H     -11.273771     -2.169407      0.055629
  H     -10.247070     -2.692268     -2.006073
  H      -8.713233     -1.952113     -1.556790
  H      -9.744946     -4.577223     -0.371640
  H      -8.569561     -4.486544     -1.679802
  H      -6.851316     -3.624794     -0.275709
  H      -7.705263     -4.710969      0.818261
  H      -3.105222     -5.735607      7.951985
  H      -2.601140     -4.224360      7.173271
  H      -4.062243     -5.054829      6.605356
  H      -2.127864     -8.191776      5.511785
  H      -2.437363     -7.831239      7.216997
  H      -3.733189     -7.603041      6.015139
  H      -0.576187     -6.262354      7.410794
  H      -0.136475     -6.621914      5.746296
  H      -0.478848     -3.856020      7.021403
  H      -0.517186     -4.079498      5.272639
  H       1.749860     -5.069993      5.326490
  H       1.693708     -4.436253      8.315000
  H       1.749451     -6.056351      7.610117
  H       4.031008     -5.315758      8.318037
  H       3.952879     -5.574562      6.571937
  H       5.158105     -3.454316      7.054273
  H       3.779417     -2.859474      7.988265
  H       3.729653     -1.883152      5.699035
  H       3.763615     -3.501067      4.987395
  H       1.430838     -2.618905      5.016367
  H       1.524753     -2.381800      6.764554
  N      -3.570057     -2.929087      5.039993
  N      -3.421846     -2.022505      5.945192
  H      -3.664802     -1.042614      5.773401
  H      -3.059608     -2.249381      6.877518
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.408148390601
  N      -3.288511     -3.211795      2.129315
  C      -3.579063     -3.943877      0.896002
  C      -3.187990     -5.401301      1.026391
  N      -3.770223     -5.962620      2.256102
  C      -5.191156     -6.311188      2.085672
  C      -5.908290     -6.179157      3.414994
  N      -5.650060     -4.869315      4.016916
  Mo     -3.732381     -4.275598      3.813153
  N      -2.468837     -5.596260      4.622196
  C      -1.858434     -6.478934      3.631571
  C      -2.957314     -7.084552      2.775887
  H      -1.233776     -7.270594      4.072208
  H      -1.172890     -5.903903      2.978966
  H      -3.604049     -7.716574      3.400472
  H      -2.566246     -7.695900      1.941189
  H      -6.982115     -6.340720      3.228008
  H      -5.593889     -6.996302      4.095752
  H      -5.626532     -5.597953      1.373474
  H      -5.292563     -7.329637      1.663511
  H      -3.000927     -3.546410      0.045859
  H      -4.643960     -3.852960      0.600078
  H      -2.094709     -5.464695      1.110761
  H      -3.499066     -5.997781      0.146469
  C      -3.547104     -1.103323      0.843772
  C      -2.668022     -1.890456      1.843669
  C      -2.562429     -1.032216      3.100188
  C      -1.250232     -2.051433      1.225974
  C      -0.248723     -2.831133      2.070859
  C       0.957211     -3.363563      1.289199
  C       0.616392     -4.511965      0.333297
  C       1.808203     -4.848737     -0.582654
  C       3.163011     -4.620137      0.117839
  C       3.035651     -4.849367      1.623511
  C       2.065690     -3.832410      2.254100
  C      -6.534169     -3.004287      5.409353
  C      -6.868769     -4.252792      4.598587
  C      -7.567545     -5.242642      5.553861
  C      -7.856088     -3.849008      3.464148
  C      -7.315672     -2.760706      2.535367
  C      -8.065031     -2.590554      1.206474
  C      -9.570626     -2.359100      1.367719
  C     -10.210040     -1.919122      0.036382
  C      -9.524415     -2.571668     -1.183085
  C      -8.933234     -3.930645     -0.808064
  C      -7.814638     -3.766614      0.236001
  C      -3.046274     -5.135923      6.998648
  C      -2.224776     -5.990499      6.032534
  C      -2.687149     -7.448790      6.246832
  C      -0.720765     -5.879197      6.403725
  C      -0.111709     -4.489705      6.230116
  C       1.418266     -4.463252      6.236740
  C       2.028059     -5.020231      7.530247
  C       3.557604     -4.969240      7.511592
  C       4.071041     -3.554233      7.237969
  C       3.471427     -2.993385      5.946578
  C       1.943993     -3.046187      5.978938
  H      -4.575401     -1.027729      1.227465
  H      -3.586250     -1.573062     -0.147392
  H      -3.153319     -0.085611      0.707000
  H      -2.154690     -0.047771      2.827598
  H      -1.910668     -1.483442      3.855693
  H      -3.553789     -0.887854      3.546443
  H      -1.349838     -2.524186      0.235774
  H      -0.854670     -1.040683      1.025157
  H      -0.767816     -3.677876      2.555066
  H       0.119025     -2.197627      2.894609
  H       1.361224     -2.533487      0.679006
  H      -0.269472     -4.281086     -0.276337
  H       0.344369     -5.392463      0.942860
  H       1.728921     -5.895855     -0.914743
  H       1.759452     -4.232682     -1.494409
  H       3.503572     -3.586096     -0.056211
  H       3.933693     -5.272719     -0.318573
  H       2.668174     -5.874534      1.798503
  H       4.018293     -4.793426      2.115823
  H       1.591884     -4.277713      3.143045
  H       2.619470     -2.952562      2.616611
  H      -5.994194     -3.261702      6.329421
  H      -5.904173     -2.311811      4.843375
  H      -7.468948     -2.493882      5.684642
  H      -8.377243     -4.737036      6.099933
  H      -6.845675     -5.626484      6.289294
  H      -8.012317     -6.097244      5.025985
  H      -8.795369     -3.512734      3.933719
  H      -8.127549     -4.746805      2.885407
  H      -7.326111     -1.794766      3.065249
  H      -6.254819     -2.977159      2.321633
  H      -7.652425     -1.680622      0.733144
  H      -9.763510     -1.607573      2.149417
  H     -10.042106     -3.290861      1.721381
  H     -10.154666     -0.823217     -0.057624
  H     -11.281632     -2.172917      0.044153
  H     -10.237142     -2.666129     -2.015748
  H      -8.711275     -1.922642     -1.548527
  H      -9.736323     -4.566659     -0.399350
  H      -8.551680     -4.455881     -1.696617
  H      -6.847519     -3.602580     -0.267768
  H      -7.707057     -4.702766      0.806755
  H      -3.078543     -5.630556      7.979783
  H      -2.607723     -4.142880      7.140057
  H      -4.072674     -5.007703      6.629774
  H      -2.175001     -8.159091      5.585470
  H      -2.483110     -7.760848      7.281572
  H      -3.769641     -7.529429      6.069581
  H      -0.603574     -6.217505      7.446248
  H      -0.153832     -6.602972      5.793296
  H      -0.470673     -3.814476      7.026497
  H      -0.476917     -4.060815      5.281217
  H       1.769294     -5.105808      5.405032
  H       1.651288     -4.421276      8.380548
  H       1.685945     -6.051762      7.702749
  H       3.965803     -5.351994      8.459987
  H       3.927949     -5.643757      6.718836
  H       5.171120     -3.544862      7.191500
  H       3.787180     -2.897878      8.079980
  H       3.818870     -1.962606      5.774195
  H       3.832497     -3.591560      5.091283
  H       1.520332     -2.659118      5.039402
  H       1.573147     -2.384278      6.783428
  N      -3.639316     -2.904490      5.040595
  N      -3.497321     -1.997555      5.949637
  H      -3.759408     -1.023732      5.779423
  H      -3.121894     -2.224744      6.877144
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.409947258641
  N      -3.266812     -3.213112      2.163454
  C      -3.564143     -3.928982      0.919318
  C      -3.175011     -5.388821      1.029711
  N      -3.768705     -5.968516      2.246615
  C      -5.187337     -6.321907      2.056550
  C      -5.922480     -6.213632      3.378753
  N      -5.679796     -4.911116      4.006375
  Mo     -3.764293     -4.289187      3.828369
  N      -2.494036     -5.604890      4.618661
  C      -1.866256     -6.484461      3.634589
  C      -2.955794     -7.089891      2.766861
  H      -1.248788     -7.274451      4.087724
  H      -1.168299     -5.912896      2.991372
  H      -3.603962     -7.728696      3.383285
  H      -2.554977     -7.696035      1.932505
  H      -6.992229     -6.380130      3.171767
  H      -5.613724     -7.042142      4.048512
  H      -5.619813     -5.602188      1.348785
  H      -5.281087     -7.334959      1.619038
  H      -2.990872     -3.522498      0.070156
  H      -4.630115     -3.835562      0.627404
  H      -2.082170     -5.453365      1.120102
  H      -3.478974     -5.970643      0.137351
  C      -3.486596     -1.081370      0.903012
  C      -2.620529     -1.899593      1.890402
  C      -2.488613     -1.057499      3.155164
  C      -1.208795     -2.085177      1.267949
  C      -0.222710     -2.890415      2.108339
  C       0.979294     -3.431098      1.326656
  C       0.625234     -4.567564      0.361322
  C       1.814671     -4.914293     -0.554864
  C       3.171406     -4.707516      0.149806
  C       3.038899     -4.946193      1.653979
  C       2.080228     -3.921470      2.290717
  C      -6.593131     -3.094197      5.446593
  C      -6.910161     -4.318584      4.592287
  C      -7.618667     -5.338922      5.508478
  C      -7.883608     -3.885172      3.456522
  C      -7.340535     -2.761774      2.571658
  C      -8.070907     -2.558660      1.236182
  C      -9.581517     -2.348123      1.382437
  C     -10.207437     -1.875301      0.055413
  C      -9.497318     -2.484178     -1.173082
  C      -8.896932     -3.847917     -0.829522
  C      -7.794387     -3.703667      0.235114
  C      -3.034759     -5.110944      6.997613
  C      -2.220812     -5.975146      6.032839
  C      -2.671881     -7.434269      6.279149
  C      -0.715538     -5.844049      6.376531
  C      -0.127609     -4.448346      6.179443
  C       1.403328     -4.402706      6.172929
  C       2.028060     -4.935434      7.470110
  C       3.557143     -4.864903      7.442281
  C       4.051232     -3.447045      7.147000
  C       3.437171     -2.910670      5.851790
  C       1.910258     -2.982662      5.893263
  H      -4.511324     -0.986564      1.293510
  H      -3.541448     -1.541550     -0.092911
  H      -3.070013     -0.071352      0.773534
  H      -2.041167     -0.086344      2.894234
  H      -1.859792     -1.540686      3.911555
  H      -3.476882     -0.878820      3.595387
  H      -1.319542     -2.547923      0.273762
  H      -0.791609     -1.081411      1.072738
  H      -0.753763     -3.735035      2.583160
  H       0.149298     -2.268955      2.940186
  H       1.395499     -2.600422      0.724917
  H      -0.256056     -4.320017     -0.249349
  H       0.338161     -5.448873      0.963766
  H       1.722064     -5.958666     -0.893827
  H       1.775784     -4.292221     -1.463567
  H       3.525890     -3.676234     -0.016569
  H       3.934805     -5.367006     -0.290185
  H       2.658999     -5.968705      1.821034
  H       4.021994     -4.905863      2.148009
  H       1.600264     -4.366755      3.177787
  H       2.644249     -3.050085      2.660500
  H      -6.041648     -3.375178      6.353886
  H      -5.980261     -2.368357      4.903120
  H      -7.536308     -2.612916      5.746849
  H      -8.443187     -4.853995      6.051901
  H      -6.907819     -5.737327      6.247825
  H      -8.046109     -6.182749      4.948808
  H      -8.834362     -3.573681      3.920963
  H      -8.136123     -4.766506      2.843502
  H      -7.370582     -1.812524      3.130945
  H      -6.273783     -2.960072      2.367867
  H      -7.661051     -1.630023      0.797157
  H      -9.793427     -1.621708      2.183549
  H     -10.048139     -3.295089      1.702005
  H     -10.164086     -0.776000     -0.005413
  H     -11.276503     -2.141448      0.040494
  H     -10.197871     -2.561760     -2.018385
  H      -8.686137     -1.816002     -1.508918
  H      -9.699371     -4.504096     -0.450905
  H      -8.497716     -4.343154     -1.728047
  H      -6.821188     -3.516690     -0.249518
  H      -7.686227     -4.655237      0.780973
  H      -3.019261     -5.574512      7.994934
  H      -2.617533     -4.102356      7.093077
  H      -4.076340     -5.023540      6.659869
  H      -2.164433     -8.155023      5.624067
  H      -2.456509     -7.729684      7.316963
  H      -3.756065     -7.520237      6.113258
  H      -0.579933     -6.171931      7.420357
  H      -0.145516     -6.565129      5.764423
  H      -0.488299     -3.766380      6.969849
  H      -0.506076     -4.035909      5.228167
  H       1.757245     -5.051808      5.346508
  H       1.647497     -4.332057      8.316426
  H       1.700651     -5.969813      7.656711
  H       3.975104     -5.228654      8.394575
  H       3.933040     -5.546616      6.657623
  H       5.151349     -3.425458      7.092494
  H       3.766050     -2.782714      7.982994
  H       3.770215     -1.877034      5.665282
  H       3.803321     -3.513937      5.001559
  H       1.476346     -2.615224      4.949410
  H       1.535611     -2.312872      6.690089
  N      -3.719281     -2.911409      5.049120
  N      -3.584395     -2.020298      5.975991
  H      -3.869844     -1.050026      5.824436
  H      -3.190881     -2.258616      6.894184
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.411508253922
  N      -3.242301     -3.222269      2.189440
  C      -3.550466     -3.931493      0.940257
  C      -3.172442     -5.394502      1.046474
  N      -3.779158     -5.974331      2.259150
  C      -5.196219     -6.329724      2.052635
  C      -5.947788     -6.228923      3.366289
  N      -5.715385     -4.928685      4.009851
  Mo     -3.799318     -4.286495      3.848842
  N      -2.526636     -5.598402      4.636338
  C      -1.886980     -6.487042      3.663883
  C      -2.970547     -7.094733      2.790143
  H      -1.282705     -7.276709      4.136244
  H      -1.174124     -5.928395      3.026419
  H      -3.622152     -7.730382      3.406150
  H      -2.564037     -7.706140      1.962344
  H      -7.013595     -6.396587      3.140371
  H      -5.648123     -7.063610      4.032083
  H      -5.621468     -5.608508      1.341736
  H      -5.285528     -7.340967      1.610228
  H      -2.982073     -3.526982      0.087349
  H      -4.617845     -3.832304      0.655805
  H      -2.080875     -5.466735      1.144307
  H      -3.473738     -5.970102      0.149439
  C      -3.436676     -1.063673      0.965415
  C      -2.577673     -1.915492      1.929308
  C      -2.423913     -1.104727      3.213849
  C      -1.170878     -2.111302      1.296531
  C      -0.188905     -2.936352      2.124718
  C       1.013987     -3.467294      1.336435
  C       0.658743     -4.590111      0.355611
  C       1.847885     -4.926534     -0.566264
  C       3.205789     -4.729912      0.140619
  C       3.073846     -4.989857      1.641932
  C       2.116032     -3.972492      2.293679
  C      -6.668763     -3.147861      5.478262
  C      -6.959374     -4.356094      4.591025
  C      -7.675692     -5.400630      5.473592
  C      -7.917880     -3.909097      3.448607
  C      -7.379916     -2.755013      2.600216
  C      -8.089120     -2.536199      1.254977
  C      -9.606765     -2.359715      1.378975
  C     -10.220111     -1.869175      0.051758
  C      -9.476364     -2.435996     -1.177820
  C      -8.854034     -3.795503     -0.854059
  C      -7.772014     -3.653465      0.233025
  C      -3.022998     -5.078857      7.028136
  C      -2.229767     -5.953079      6.052187
  C      -2.679314     -7.409311      6.317305
  C      -0.719752     -5.822933      6.363627
  C      -0.136699     -4.425870      6.153101
  C       1.395204     -4.374911      6.130387
  C       2.033703     -4.894554      7.426830
  C       3.563057     -4.817767      7.386662
  C       4.048757     -3.399716      7.075644
  C       3.421884     -2.876194      5.780590
  C       1.894949     -2.954639      5.834625
  H      -4.456281     -0.957816      1.367147
  H      -3.508289     -1.505917     -0.038242
  H      -3.001824     -0.059235      0.850904
  H      -1.940207     -0.144547      2.977121
  H      -1.818548     -1.627091      3.965053
  H      -3.408639     -0.900965      3.651708
  H      -1.290215     -2.561938      0.297412
  H      -0.742573     -1.110137      1.110465
  H      -0.723148     -3.786027      2.585245
  H       0.183453     -2.328080      2.966598
  H       1.429546     -2.627597      0.746675
  H      -0.222003     -4.331983     -0.252219
  H       0.369563     -5.479245      0.945702
  H       1.754229     -5.966916     -0.917964
  H       1.808840     -4.293099     -1.467329
  H       3.561415     -3.696571     -0.011706
  H       3.968329     -5.384692     -0.308551
  H       2.693035     -6.014624      1.793963
  H       4.057638     -4.956984      2.135673
  H       1.637106     -4.430258      3.175640
  H       2.681428     -3.106034      2.674944
  H      -6.107101     -3.441113      6.376181
  H      -6.076388     -2.392582      4.953034
  H      -7.623078     -2.699082      5.794541
  H      -8.517481     -4.933210      6.006069
  H      -6.977202     -5.804909      6.221959
  H      -8.080877     -6.239271      4.889677
  H      -8.882832     -3.625093      3.901581
  H      -8.140446     -4.779937      2.808941
  H      -7.441295     -1.819258      3.179919
  H      -6.305511     -2.927052      2.412457
  H      -7.690723     -1.589276      0.845148
  H      -9.846702     -1.655546      2.192481
  H     -10.059150     -3.323192      1.668731
  H     -10.199283     -0.767850      0.016585
  H     -11.283033     -2.157757      0.012145
  H     -10.161285     -2.509573     -2.036604
  H      -8.673461     -1.744275     -1.485549
  H      -9.649196     -4.476498     -0.504065
  H      -8.429588     -4.261441     -1.756979
  H      -6.794697     -3.437427     -0.230932
  H      -7.655062     -4.615181      0.759687
  H      -2.961063     -5.519115      8.034870
  H      -2.616072     -4.063191      7.083938
  H      -4.077935     -5.016458      6.729784
  H      -2.183126     -8.137304      5.659887
  H      -2.450824     -7.697890      7.354414
  H      -3.765963     -7.491272      6.165929
  H      -0.565981     -6.149946      7.405251
  H      -0.158040     -6.542964      5.741599
  H      -0.490698     -3.740805      6.943866
  H      -0.525676     -4.019728      5.203921
  H       1.743694     -5.029597      5.305614
  H       1.656813     -4.287237      8.272320
  H       1.713391     -5.929849      7.622668
  H       3.989117     -5.170170      8.340104
  H       3.936784     -5.505378      6.605963
  H       5.148652     -3.374837      7.010559
  H       3.768600     -2.729873      7.909158
  H       3.747886     -1.841564      5.585303
  H       3.785900     -3.483071      4.931396
  H       1.453786     -2.597927      4.889579
  H       1.523895     -2.278308      6.627719
  N      -3.794416     -2.883119      5.028737
  N      -3.653486     -1.997568      5.961433
  H      -3.952311     -1.031229      5.817427
  H      -3.244730     -2.236150      6.873516
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.412874474807
  N      -3.222082     -3.203681      2.207013
  C      -3.532630     -3.906081      0.953126
  C      -3.146371     -5.367234      1.052096
  N      -3.759162     -5.954942      2.259244
  C      -5.168497     -6.329098      2.033226
  C      -5.938064     -6.248374      3.337525
  N      -5.731482     -4.950487      4.000164
  Mo     -3.823604     -4.264942      3.861082
  N      -2.535381     -5.564512      4.647467
  C      -1.874386     -6.451027      3.682131
  C      -2.943680     -7.067433      2.797254
  H      -1.278558     -7.238810      4.167795
  H      -1.152339     -5.892585      3.055385
  H      -3.593160     -7.708915      3.409412
  H      -2.524284     -7.675907      1.974015
  H      -6.997392     -6.427630      3.092168
  H      -5.637817     -7.086533      3.998339
  H      -5.593572     -5.608852      1.321022
  H      -5.239608     -7.338246      1.583144
  H      -2.974095     -3.492455      0.098152
  H      -4.602935     -3.812541      0.678595
  H      -2.055042     -5.434082      1.158156
  H      -3.438549     -5.939215      0.150090
  C      -3.406345     -1.032692      1.003721
  C      -2.549083     -1.902495      1.950951
  C      -2.367219     -1.107080      3.242691
  C      -1.153902     -2.115551      1.298750
  C      -0.173744     -2.955067      2.114922
  C       1.013604     -3.498517      1.311794
  C       0.631370     -4.620380      0.340238
  C       1.802654     -4.973198     -0.599155
  C       3.173646     -4.787746      0.086020
  C       3.061997     -5.042582      1.590352
  C       2.125010     -4.012841      2.253990
  C      -6.733817     -3.220939      5.499123
  C      -6.992919     -4.411747      4.578584
  C      -7.703934     -5.486066      5.429653
  C      -7.944073     -3.954216      3.434848
  C      -7.420461     -2.766774      2.623788
  C      -8.115125     -2.529682      1.273549
  C      -9.638683     -2.392856      1.380505
  C     -10.246093     -1.880407      0.058482
  C      -9.471628     -2.395125     -1.175504
  C      -8.820869     -3.748322     -0.880452
  C      -7.757151     -3.611106      0.225993
  C      -3.005651     -5.004765      7.034116
  C      -2.227857     -5.903065      6.066234
  C      -2.690895     -7.349865      6.355403
  C      -0.714369     -5.784826      6.366884
  C      -0.113983     -4.396440      6.142639
  C       1.419166     -4.363448      6.135281
  C       2.035663     -4.866585      7.449107
  C       3.566723     -4.807068      7.429231
  C       4.071958     -3.399690      7.099660
  C       3.468413     -2.892936      5.786473
  C       1.939579     -2.954332      5.820218
  H      -4.418726     -0.913378      1.419657
  H      -3.497792     -1.470765     -0.000554
  H      -2.956388     -0.034851      0.888615
  H      -1.844732     -0.165170      3.014870
  H      -1.787126     -1.659273      3.993198
  H      -3.344353     -0.868273      3.677468
  H      -1.291841     -2.566169      0.301807
  H      -0.714180     -1.120367      1.107697
  H      -0.714254     -3.798863      2.578144
  H       0.214399     -2.352133      2.953316
  H       1.426869     -2.663417      0.714168
  H      -0.255403     -4.352929     -0.254976
  H       0.340989     -5.504380      0.937359
  H       1.693125     -6.014345     -0.943886
  H       1.755756     -4.343251     -1.502220
  H       3.537531     -3.758648     -0.074750
  H       3.922057     -5.452537     -0.372225
  H       2.672267     -6.062750      1.749780
  H       4.053621     -5.018355      2.068614
  H       1.655065     -4.464137      3.143968
  H       2.705729     -3.151389      2.623683
  H      -6.158327     -3.524410      6.385021
  H      -6.168266     -2.434049      4.991936
  H      -7.699690     -2.811133      5.832813
  H      -8.562343     -5.041976      5.955325
  H      -7.010828     -5.891268      6.182623
  H      -8.084212     -6.321509      4.825331
  H      -8.921539     -3.702879      3.880077
  H      -8.134494     -4.812438      2.768900
  H      -7.514413     -1.847888      3.225805
  H      -6.339372     -2.908598      2.447678
  H      -7.734266     -1.562782      0.895236
  H      -9.905676     -1.716577      2.209129
  H     -10.071171     -3.374505      1.637139
  H     -10.251925     -0.778413      0.054142
  H     -11.300664     -2.194410     -0.004373
  H     -10.142932     -2.462270     -2.045548
  H      -8.681737     -1.676202     -1.452617
  H      -9.603494     -4.458411     -0.561469
  H      -8.372244     -4.176748     -1.790228
  H      -6.779496     -3.359634     -0.218334
  H      -7.625622     -4.584466      0.727088
  H      -2.916961     -5.412815      8.052331
  H      -2.602702     -3.986331      7.046796
  H      -4.067753     -4.959495      6.759138
  H      -2.203410     -8.093213      5.708630
  H      -2.463480     -7.623980      7.396646
  H      -3.778669     -7.422066      6.206696
  H      -0.561218     -6.103914      7.411044
  H      -0.160994     -6.514961      5.749611
  H      -0.467071     -3.697600      6.921369
  H      -0.488834     -4.000017      5.184116
  H       1.768982     -5.037021      5.326756
  H       1.653905     -4.241143      8.278881
  H       1.702863     -5.895674      7.657059
  H       3.974407     -5.144981      8.395915
  H       3.944222     -5.513067      6.667262
  H       5.172865     -3.388473      7.047987
  H       3.787996     -2.712491      7.917402
  H       3.806706     -1.864491      5.579486
  H       3.838910     -3.517374      4.952913
  H       1.518307     -2.611615      4.861510
  H       1.565057     -2.258526      6.594325
  N      -3.885013     -2.846231      5.014394
  N      -3.750445     -1.980613      5.968987
  H      -4.073621     -1.020257      5.850171
  H      -3.322858     -2.227892      6.869941
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.413997015532
  N      -3.209595     -3.206971      2.213727
  C      -3.544529     -3.899151      0.960406
  C      -3.167442     -5.363376      1.049673
  N      -3.778208     -5.946776      2.260815
  C      -5.185214     -6.326569      2.032730
  C      -5.955346     -6.255992      3.336698
  N      -5.753309     -4.961741      4.010697
  Mo     -3.850366     -4.251968      3.872197
  N      -2.549779     -5.554735      4.649794
  C      -1.890947     -6.446794      3.683007
  C      -2.962071     -7.059187      2.797917
  H      -1.309625     -7.242548      4.172527
  H      -1.161541     -5.894129      3.060527
  H      -3.610573     -7.698407      3.413417
  H      -2.545955     -7.669502      1.974820
  H      -7.013367     -6.433905      3.086353
  H      -5.655449     -7.097573      3.993129
  H      -5.611809     -5.603280      1.323954
  H      -5.252155     -7.333506      1.577408
  H      -3.002119     -3.481612      0.097478
  H      -4.620163     -3.798248      0.711061
  H      -2.076853     -5.439884      1.151096
  H      -3.469960     -5.931359      0.148834
  C      -3.390448     -1.024430      1.035685
  C      -2.529779     -1.910203      1.961967
  C      -2.321241     -1.131816      3.260804
  C      -1.142452     -2.126432      1.290026
  C      -0.155296     -2.967649      2.096800
  C       1.030264     -3.507149      1.287996
  C       0.647293     -4.630458      0.318773
  C       1.815377     -4.980799     -0.625649
  C       3.188564     -4.789778      0.053306
  C       3.083641     -5.045554      1.558221
  C       2.146621     -4.018216      2.225935
  C      -6.767786     -3.255840      5.527850
  C      -7.019806     -4.434286      4.589014
  C      -7.735112     -5.516461      5.426922
  C      -7.962727     -3.965683      3.443764
  C      -7.429882     -2.776245      2.641899
  C      -8.110896     -2.534525      1.285694
  C      -9.635861     -2.399190      1.376779
  C     -10.229107     -1.879959      0.051038
  C      -9.439344     -2.385771     -1.176984
  C      -8.790289     -3.740240     -0.883805
  C      -7.739952     -3.609623      0.236376
  C      -2.991444     -4.965595      7.025894
  C      -2.231561     -5.885864      6.066357
  C      -2.704458     -7.324242      6.373206
  C      -0.713495     -5.775181      6.355515
  C      -0.108474     -4.389010      6.129131
  C       1.424498     -4.357871      6.130704
  C       2.032025     -4.855602      7.450453
  C       3.563331     -4.794402      7.442743
  C       4.069522     -3.387419      7.112297
  C       3.475109     -2.885479      5.793006
  C       1.946087     -2.949516      5.814828
  H      -4.395187     -0.898669      1.466972
  H      -3.500698     -1.455411      0.030407
  H      -2.931401     -0.030602      0.922266
  H      -1.763429     -0.208292      3.042327
  H      -1.765276     -1.712530      4.007517
  H      -3.288853     -0.861702      3.696332
  H      -1.292231     -2.578536      0.296055
  H      -0.702816     -1.132480      1.094710
  H      -0.694993     -3.812494      2.557331
  H       0.235844     -2.366970      2.934746
  H       1.436385     -2.670523      0.688108
  H      -0.242129     -4.364209     -0.272635
  H       0.362492     -5.514986      0.917091
  H       1.708549     -6.023025     -0.967021
  H       1.761851     -4.352429     -1.529057
  H       3.547800     -3.759662     -0.108667
  H       3.936725     -5.452828     -0.407320
  H       2.696470     -6.066367      1.717485
  H       4.076857     -5.018262      2.032228
  H       1.680613     -4.472519      3.116218
  H       2.727018     -3.156054      2.593062
  H      -6.179835     -3.569513      6.401506
  H      -6.218802     -2.452881      5.028668
  H      -7.735765     -2.866006      5.878058
  H      -8.597671     -5.074360      5.946692
  H      -7.047566     -5.922735      6.184156
  H      -8.109876     -6.350948      4.818826
  H      -8.942327     -3.715032      3.884046
  H      -8.146724     -4.818856      2.770455
  H      -7.529637     -1.859387      3.245668
  H      -6.347106     -2.919492      2.474961
  H      -7.726670     -1.565990      0.915811
  H      -9.911211     -1.726899      2.205446
  H     -10.069879     -3.382400      1.623163
  H     -10.235985     -0.778304      0.053698
  H     -11.281837     -2.195922     -0.026120
  H     -10.100081     -2.448810     -2.055074
  H      -8.647398     -1.664062     -1.438788
  H      -9.574812     -4.454262     -0.580075
  H      -8.329131     -4.159335     -1.791394
  H      -6.758065     -3.354285     -0.194915
  H      -7.615045     -4.586345      0.731758
  H      -2.879945     -5.342895      8.053057
  H      -2.589863     -3.947098      6.996761
  H      -4.059542     -4.932090      6.772268
  H      -2.222169     -8.076832      5.733802
  H      -2.476217     -7.586667      7.417175
  H      -3.792826     -7.392021      6.227325
  H      -0.555670     -6.093768      7.398967
  H      -0.167295     -6.506292      5.734822
  H      -0.464772     -3.688446      6.904393
  H      -0.477161     -3.996041      5.166718
  H       1.778477     -5.034491      5.327004
  H       1.642997     -4.228185      8.274778
  H       1.700548     -5.885024      7.657591
  H       3.962025     -5.127014      8.414629
  H       3.947737     -5.502494      6.686785
  H       5.170445     -3.375569      7.067980
  H       3.777746     -2.698659      7.925405
  H       3.811213     -1.856226      5.587950
  H       3.853543     -3.510172      4.963649
  H       1.535042     -2.610204      4.851280
  H       1.564452     -2.251807      6.583202
  N      -3.955974     -2.818784      4.995898
  N      -3.807445     -1.980786      5.977554
  H      -4.147021     -1.023933      5.896070
  H      -3.352658     -2.244602      6.858883
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.414767995057
  N      -3.182703     -3.206349      2.219783
  C      -3.516445     -3.889695      0.964591
  C      -3.139860     -5.353799      1.050793
  N      -3.760410     -5.934648      2.257742
  C      -5.159569     -6.327954      2.014805
  C      -5.940450     -6.272815      3.312699
  N      -5.760517     -4.981892      3.996602
  Mo     -3.869513     -4.235050      3.874624
  N      -2.553121     -5.528809      4.659677
  C      -1.884738     -6.422166      3.700069
  C      -2.944085     -7.039473      2.805561
  H      -1.314847     -7.220684      4.197918
  H      -1.148378     -5.868665      3.086942
  H      -3.594993     -7.679952      3.417271
  H      -2.517892     -7.649647      1.987732
  H      -6.994928     -6.458366      3.053631
  H      -5.637412     -7.113458      3.968814
  H      -5.587476     -5.605127      1.306577
  H      -5.210658     -7.333342      1.553836
  H      -2.975818     -3.463811      0.104619
  H      -4.592912     -3.788819      0.719913
  H      -2.050356     -5.432298      1.161238
  H      -3.437610     -5.921364      0.148266
  C      -3.355616     -1.003955      1.082472
  C      -2.494387     -1.914320      1.983613
  C      -2.256725     -1.162948      3.293407
  C      -1.117989     -2.137730      1.289600
  C      -0.128346     -2.988169      2.083380
  C       1.044207     -3.539500      1.264807
  C       0.641662     -4.662478      0.303318
  C       1.797983     -5.029331     -0.648611
  C       3.178177     -4.848065      0.017519
  C       3.083515     -5.096370      1.524214
  C       2.162789     -4.057025      2.195380
  C      -6.817401     -3.325521      5.546171
  C      -7.039316     -4.482724      4.573972
  C      -7.744480     -5.594457      5.381178
  C      -7.981343     -4.001682      3.432807
  C      -7.459445     -2.787960      2.660551
  C      -8.135074     -2.524741      1.306253
  C      -9.661901     -2.410074      1.389051
  C     -10.251897     -1.868889      0.071107
  C      -9.445957     -2.334776     -1.161629
  C      -8.781061     -3.686736     -0.895941
  C      -7.742714     -3.569898      0.236454
  C      -2.986094     -4.909273      7.021017
  C      -2.237482     -5.849490      6.076390
  C      -2.719366     -7.279951      6.400149
  C      -0.716347     -5.745979      6.361250
  C      -0.105418     -4.364408      6.125517
  C       1.426953     -4.337417      6.132807
  C       2.028689     -4.822964      7.459137
  C       3.559643     -4.762120      7.457577
  C       4.068341     -3.359152      7.115270
  C       3.479160     -2.869131      5.789657
  C       1.950425     -2.933141      5.804940
  H      -4.352756     -0.872372      1.528622
  H      -3.485149     -1.419781      0.073568
  H      -2.886268     -0.014368      0.976562
  H      -1.662204     -0.259458      3.089889
  H      -1.725775     -1.777919      4.030117
  H      -3.212037     -0.862215      3.735770
  H      -1.285763     -2.588587      0.298308
  H      -0.674105     -1.146989      1.090185
  H      -0.673726     -3.828636      2.545246
  H       0.276178     -2.393641      2.918716
  H       1.451563     -2.708907      0.657793
  H      -0.249316     -4.388490     -0.281522
  H       0.352788     -5.541387      0.907325
  H       1.678689     -6.072347     -0.982365
  H       1.742796     -4.405690     -1.554827
  H       3.545200     -3.822276     -0.151858
  H       3.915769     -5.520277     -0.446171
  H       2.686912     -6.112099      1.690606
  H       4.080623     -5.077003      1.989596
  H       1.698733     -4.503387      3.090487
  H       2.755122     -3.200040      2.553676
  H      -6.216259     -3.649747      6.406152
  H      -6.296373     -2.491337      5.069705
  H      -7.794619     -2.976562      5.912550
  H      -8.619737     -5.175772      5.898319
  H      -7.058617     -6.000932      6.139425
  H      -8.098638     -6.425437      4.756565
  H      -8.966653     -3.773877      3.871862
  H      -8.149817     -4.842094      2.739917
  H      -7.574576     -1.886243      3.283490
  H      -6.374381     -2.914135      2.496776
  H      -7.760292     -1.543909      0.960214
  H      -9.950944     -1.759792      2.229996
  H     -10.084882     -3.403679      1.610624
  H     -10.273175     -0.768079      0.099118
  H     -11.299217     -2.197167     -0.021846
  H     -10.098559     -2.385692     -2.046168
  H      -8.661996     -1.596415     -1.398483
  H      -9.557763     -4.418635     -0.617367
  H      -8.305725     -4.076036     -1.809191
  H      -6.760234     -3.291886     -0.179133
  H      -7.611100     -4.556467      0.709252
  H      -2.862906     -5.257825      8.056486
  H      -2.583837     -3.893434      6.956942
  H      -4.057288     -4.882535      6.778385
  H      -2.235475     -8.041237      5.773160
  H      -2.497259     -7.528759      7.448615
  H      -3.806776     -7.347395      6.249443
  H      -0.555543     -6.059774      7.405427
  H      -0.178503     -6.482917      5.741425
  H      -0.463272     -3.656843      6.893248
  H      -0.468515     -3.978654      5.157657
  H       1.781920     -5.022449      5.337027
  H       1.636305     -4.187815      8.275432
  H       1.697029     -5.850355      7.673877
  H       3.952894     -5.084772      8.434582
  H       3.946755     -5.477694      6.710509
  H       5.169019     -3.348805      7.074781
  H       3.773439     -2.662608      7.920182
  H       3.814936     -1.841517      5.577698
  H       3.860439     -3.500415      4.967306
  H       1.545511     -2.602523      4.835943
  H       1.564834     -2.228169      6.564316
  N      -4.033134     -2.785109      4.966869
  N      -3.888090     -1.966635      5.971422
  H      -4.251976     -1.018074      5.917452
  H      -3.412333     -2.237542      6.837292
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.415286981738
  N      -3.169981     -3.203386      2.238419
  C      -3.517606     -3.870897      0.981260
  C      -3.146660     -5.337567      1.057299
  N      -3.770876     -5.917562      2.262463
  C      -5.167142     -6.313356      2.013355
  C      -5.950978     -6.270809      3.309626
  N      -5.778485     -4.985870      4.003625
  Mo     -3.897287     -4.216149      3.885807
  N      -2.567815     -5.503650      4.671299
  C      -1.901379     -6.401448      3.716115
  C      -2.957187     -7.019007      2.817250
  H      -1.341138     -7.204545      4.217400
  H      -1.160112     -5.850303      3.106384
  H      -3.610803     -7.658787      3.426900
  H      -2.526874     -7.630911      2.002591
  H      -7.004742     -6.454805      3.046824
  H      -5.648939     -7.115258      3.961331
  H      -5.597253     -5.586413      1.310535
  H      -5.213349     -7.315502      1.544294
  H      -2.983668     -3.437270      0.121083
  H      -4.596359     -3.765030      0.747699
  H      -2.057662     -5.422430      1.166055
  H      -3.449291     -5.900671      0.153578
  C      -3.337119     -0.977387      1.148693
  C      -2.472849     -1.913830      2.020656
  C      -2.207189     -1.193648      3.342111
  C      -1.106366     -2.135405      1.304644
  C      -0.106869     -2.989197      2.081656
  C       1.056461     -3.537640      1.248767
  C       0.642557     -4.655030      0.285716
  C       1.789700     -5.021549     -0.677022
  C       3.175886     -4.844619     -0.023009
  C       3.094843     -5.098931      1.483172
  C       2.181989     -4.061197      2.166986
  C      -6.852810     -3.347413      5.563507
  C      -7.062443     -4.495545      4.578069
  C      -7.770195     -5.615384      5.373447
  C      -7.998155     -4.010153      3.433801
  C      -7.468838     -2.798685      2.663219
  C      -8.131229     -2.542017      1.301655
  C      -9.658839     -2.431822      1.367221
  C     -10.235983     -1.899911      0.040108
  C      -9.414226     -2.367073     -1.181335
  C      -8.746463     -3.714765     -0.903130
  C      -7.722793     -3.590051      0.241403
  C      -2.981737     -4.857634      7.025751
  C      -2.250619     -5.815789      6.088200
  C      -2.745240     -7.238386      6.426670
  C      -0.725576     -5.727526      6.364708
  C      -0.101954     -4.352579      6.124983
  C       1.430465     -4.339855      6.125565
  C       2.033978     -4.833062      7.447940
  C       3.564986     -4.784789      7.439505
  C       4.084547     -3.386222      7.097037
  C       3.493321     -2.888058      5.775860
  C       1.964415     -2.939690      5.797242
  H      -4.326841     -0.846066      1.610948
  H      -3.484909     -1.373662      0.134215
  H      -2.861492      0.010336      1.053770
  H      -1.577261     -0.311003      3.154798
  H      -1.700455     -1.843218      4.066952
  H      -3.148112     -0.863524      3.793384
  H      -1.288982     -2.582267      0.314567
  H      -0.665485     -1.143915      1.103143
  H      -0.648170     -3.832415      2.543900
  H       0.306640     -2.400552      2.916482
  H       1.459745     -2.705401      0.641202
  H      -0.252399     -4.375530     -0.290237
  H       0.355812     -5.535626      0.888362
  H       1.665558     -6.063484     -1.012382
  H       1.727861     -4.395637     -1.581261
  H       3.542206     -3.818407     -0.191586
  H       3.908548     -5.515366     -0.496439
  H       2.698006     -6.114653      1.649267
  H       4.096179     -5.083450      1.939490
  H       1.724301     -4.510728      3.063839
  H       2.778987     -3.207107      2.524300
  H      -6.239968     -3.674326      6.414178
  H      -6.350497     -2.496507      5.096890
  H      -7.833070     -3.021319      5.942327
  H      -8.651011     -5.201700      5.885064
  H      -7.089341     -6.021175      6.136533
  H      -8.117363     -6.446051      4.744880
  H      -8.984711     -3.780048      3.868821
  H      -8.167799     -4.850235      2.740094
  H      -7.587903     -1.894638      3.281843
  H      -6.382603     -2.926430      2.509523
  H      -7.755398     -1.561554      0.955315
  H      -9.959288     -1.778233      2.201557
  H     -10.080858     -3.425657      1.590178
  H     -10.262464     -0.799052      0.062514
  H     -11.280740     -2.233161     -0.063127
  H     -10.056621     -2.423893     -2.072906
  H      -8.630983     -1.625861     -1.412035
  H      -9.523399     -4.448890     -0.631318
  H      -8.258391     -4.105351     -1.809086
  H      -6.735491     -3.310717     -0.162150
  H      -7.594390     -4.574163      0.720163
  H      -2.846290     -5.185529      8.066496
  H      -2.574499     -3.846044      6.934818
  H      -4.056079     -4.829101      6.796976
  H      -2.265138     -8.008915      5.807960
  H      -2.526891     -7.478548      7.477955
  H      -3.832584     -7.300517      6.274466
  H      -0.558974     -6.043850      7.407116
  H      -0.202280     -6.470534      5.739945
  H      -0.450296     -3.640937      6.893302
  H      -0.464533     -3.963053      5.158092
  H       1.775147     -5.027066      5.326985
  H       1.650368     -4.196344      8.267272
  H       1.694880     -5.858001      7.662360
  H       3.959859     -5.112614      8.414088
  H       3.942464     -5.502593      6.689497
  H       5.184987     -3.385717      7.051411
  H       3.799839     -2.688237      7.904510
  H       3.836592     -1.862763      5.564784
  H       3.864929     -3.520284      4.949929
  H       1.558050     -2.603190      4.830724
  H       1.587080     -2.232909      6.559246
  N      -4.099051     -2.753725      4.954733
  N      -3.957266     -1.946625      5.973998
  H      -4.347790     -1.008199      5.940504
  H      -3.459661     -2.219783      6.825333
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.415676138218
  N      -3.141926     -3.222754      2.237149
  C      -3.495732     -3.878316      0.977744
  C      -3.131844     -5.347733      1.051185
  N      -3.764292     -5.923102      2.254043
  C      -5.157187     -6.321936      1.995847
  C      -5.947820     -6.286022      3.287564
  N      -5.785662     -5.002826      3.985152
  Mo     -3.914306     -4.213520      3.873304
  N      -2.574454     -5.485002      4.672813
  C      -1.907150     -6.392208      3.730275
  C      -2.954973     -7.017089      2.826571
  H      -1.354636     -7.195448      4.240119
  H      -1.161039     -5.846227      3.121279
  H      -3.613506     -7.653827      3.434081
  H      -2.515021     -7.635303      2.021492
  H      -6.999853     -6.472937      3.019981
  H      -5.646594     -7.130712      3.939348
  H      -5.587279     -5.594381      1.293875
  H      -5.197716     -7.322751      1.522858
  H      -2.962371     -3.441131      0.118950
  H      -4.574519     -3.768380      0.746023
  H      -2.043698     -5.438360      1.161669
  H      -3.435909     -5.909519      0.147076
  C      -3.302691     -0.977670      1.188383
  C      -2.437198     -1.934829      2.037091
  C      -2.150073     -1.242291      3.368486
  C      -1.076832     -2.153615      1.308211
  C      -0.069443     -3.002323      2.080093
  C       1.091698     -3.549482      1.243683
  C       0.676121     -4.666872      0.281360
  C       1.821808     -5.034258     -0.682725
  C       3.209149     -4.854240     -0.032240
  C       3.132814     -5.108215      1.473991
  C       2.219549     -4.072242      2.159799
  C      -6.876631     -3.390967      5.565231
  C      -7.074378     -4.525957      4.562874
  C      -7.775497     -5.661418      5.343256
  C      -8.014594     -4.031131      3.426130
  C      -7.489292     -2.812171      2.664311
  C      -8.160922     -2.539067      1.310355
  C      -9.687252     -2.422603      1.387953
  C     -10.271353     -1.876207      0.069869
  C      -9.459547     -2.333737     -1.161727
  C      -8.795557     -3.686847     -0.902165
  C      -7.764970     -3.578932      0.237636
  C      -2.987931     -4.800286      7.014402
  C      -2.263570     -5.779103      6.094064
  C      -2.767300     -7.194242      6.451667
  C      -0.737441     -5.698693      6.372138
  C      -0.105028     -4.329825      6.123632
  C       1.427678     -4.325663      6.121556
  C       2.031505     -4.821965      7.442646
  C       3.562541     -4.780390      7.431036
  C       4.088219     -3.384641      7.087551
  C       3.496859     -2.883305      5.767906
  C       1.967881     -2.928208      5.791858
  H      -4.287284     -0.848846      1.662455
  H      -3.463065     -1.357461      0.169119
  H      -2.823455      0.009368      1.103484
  H      -1.487244     -0.381061      3.195509
  H      -1.667193     -1.921405      4.083433
  H      -3.076657     -0.883908      3.826871
  H      -1.266233     -2.602271      0.320507
  H      -0.641739     -1.160582      1.101682
  H      -0.604673     -3.847322      2.546700
  H       0.345848     -2.412120      2.912993
  H       1.493701     -2.717585      0.634590
  H      -0.219712     -4.387262     -0.293236
  H       0.389376     -5.547090      0.884812
  H       1.697984     -6.077042     -1.015984
  H       1.757744     -4.410622     -1.588540
  H       3.572439     -3.826979     -0.202149
  H       3.942512     -5.522728     -0.507974
  H       2.738584     -6.124799      1.642120
  H       4.135417     -5.091282      1.927731
  H       1.763591     -4.522482      3.057470
  H       2.815641     -3.217308      2.517187
  H      -6.245096     -3.719226      6.401825
  H      -6.400829     -2.519263      5.109810
  H      -7.858716     -3.094569      5.963365
  H      -8.661845     -5.261125      5.856162
  H      -7.094265     -6.068782      6.105290
  H      -8.113980     -6.488776      4.705560
  H      -8.999033     -3.804715      3.868217
  H      -8.191783     -4.865309      2.726809
  H      -7.600647     -1.914649      3.293867
  H      -6.404440     -2.940117      2.501311
  H      -7.783509     -1.556855      0.970390
  H      -9.979236     -1.775521      2.230507
  H     -10.112366     -3.416446      1.605768
  H     -10.294231     -0.775383      0.102772
  H     -11.318161     -2.204556     -0.029420
  H     -10.108231     -2.377982     -2.049551
  H      -8.674915     -1.593004     -1.390148
  H      -9.574389     -4.420246     -0.633104
  H      -8.314956     -4.070808     -1.815012
  H      -6.777398     -3.302029     -0.167729
  H      -7.640028     -4.568119      0.706857
  H      -2.846106     -5.102319      8.062230
  H      -2.579843     -3.791112      6.895737
  H      -4.063714     -4.774687      6.791958
  H      -2.284520     -7.975514      5.847898
  H      -2.558411     -7.420114      7.508112
  H      -3.853562     -7.255545      6.291278
  H      -0.571100     -6.010912      7.415765
  H      -0.221349     -6.449586      5.750825
  H      -0.448383     -3.611014      6.887711
  H      -0.465378     -3.942402      5.155033
  H       1.767274     -5.014991      5.322285
  H       1.651996     -4.183923      8.263143
  H       1.687794     -5.845221      7.658135
  H       3.958495     -5.110909      8.404415
  H       3.935051     -5.500033      6.679998
  H       5.188678     -3.389395      7.040310
  H       3.808783     -2.684911      7.895613
  H       3.844938     -1.859733      5.555877
  H       3.863624     -3.517068      4.940738
  H       1.559970     -2.588963      4.826668
  H       1.594601     -2.219762      6.554643
  N      -4.150879     -2.738652      4.917523
  N      -4.025718     -1.927967      5.939598
  H      -4.448138     -1.003421      5.910613
  H      -3.522080     -2.194874      6.788319
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.416007629226
  N      -3.125742     -3.210519      2.267062
  C      -3.488657     -3.845136      1.000852
  C      -3.133942     -5.317835      1.061503
  N      -3.770666     -5.897038      2.260407
  C      -5.162316     -6.294458      1.996172
  C      -5.955147     -6.272692      3.286188
  N      -5.797231     -4.995693      3.995341
  Mo     -3.933411     -4.191643      3.886067
  N      -2.583213     -5.452207      4.685893
  C      -1.919974     -6.362130      3.746475
  C      -2.964321     -6.988398      2.839619
  H      -1.369290     -7.167145      4.256237
  H      -1.173190     -5.817776      3.136474
  H      -3.625391     -7.625727      3.443586
  H      -2.517954     -7.608230      2.039017
  H      -7.006304     -6.458308      3.013965
  H      -5.655660     -7.123523      3.930702
  H      -5.593427     -5.560109      1.301536
  H      -5.202007     -7.290214      1.512234
  H      -2.955910     -3.401036      0.145009
  H      -4.567584     -3.727870      0.772273
  H      -2.045912     -5.415360      1.168810
  H      -3.443119     -5.871389      0.154140
  C      -3.283378     -0.937259      1.278459
  C      -2.414281     -1.922852      2.089628
  C      -2.096535     -1.269381      3.434181
  C      -1.066880     -2.139269      1.337204
  C      -0.052827     -2.998829      2.088116
  C       1.094342     -3.545682      1.232882
  C       0.659085     -4.650142      0.264141
  C       1.791452     -5.017900     -0.715819
  C       3.187417     -4.852735     -0.079658
  C       3.127351     -5.121227      1.424758
  C       2.228470     -4.086420      2.131436
  C      -6.911265     -3.393095      5.572405
  C      -7.092659     -4.527162      4.566110
  C      -7.793182     -5.669770      5.337594
  C      -8.026978     -4.038731      3.422194
  C      -7.500303     -2.824143      2.654686
  C      -8.160700     -2.567268      1.291871
  C      -9.688698     -2.463329      1.353230
  C     -10.264202     -1.933354      0.024502
  C      -9.434994     -2.392316     -1.195142
  C      -8.761961     -3.737793     -0.918706
  C      -7.744934     -3.613294      0.231665
  C      -2.982831     -4.745802      7.022834
  C      -2.273552     -5.741179      6.108129
  C      -2.791743     -7.148788      6.476423
  C      -0.745572     -5.679268      6.381800
  C      -0.095421     -4.320953      6.123840
  C       1.437688     -4.336285      6.114257
  C       2.041920     -4.841541      7.432069
  C       3.573398     -4.817568      7.413362
  C       4.113630     -3.427410      7.069792
  C       3.522792     -2.917595      5.753095
  C       1.993401     -2.944907      5.783597
  H      -4.259732     -0.814591      1.771083
  H      -3.461626     -1.290645      0.252335
  H      -2.799226      0.048921      1.210596
  H      -1.404460     -0.428377      3.275686
  H      -1.630344     -1.981611      4.128239
  H      -3.004362     -0.888461      3.911239
  H      -1.271893     -2.578209      0.348174
  H      -0.632289     -1.145256      1.133617
  H      -0.583492     -3.846217      2.556346
  H       0.375841     -2.417748      2.920907
  H       1.496556     -2.710981      0.627524
  H      -0.240615     -4.357355     -0.298022
  H       0.370485     -5.533610      0.862270
  H       1.656269     -6.057110     -1.056359
  H       1.722039     -4.386788     -1.616259
  H       3.554756     -3.825711     -0.243690
  H       3.911589     -5.520111     -0.571169
  H       2.728967     -6.137191      1.588037
  H       4.135507     -5.115551      1.866749
  H       1.778793     -4.542758      3.029515
  H       2.833724     -3.238987      2.492184
  H      -6.267301     -3.711084      6.403701
  H      -6.457792     -2.508654      5.119375
  H      -7.896602     -3.119056      5.978834
  H      -8.688990     -5.278048      5.840906
  H      -7.117610     -6.072339      6.107448
  H      -8.117672     -6.499094      4.694910
  H      -9.013692     -3.810803      3.859061
  H      -8.202577     -4.877474      2.727399
  H      -7.619833     -1.921433      3.275547
  H      -6.413319     -2.948423      2.502801
  H      -7.788355     -1.584528      0.947680
  H      -9.995118     -1.811667      2.187389
  H     -10.107841     -3.458847      1.575935
  H     -10.298789     -0.832403      0.048090
  H     -11.306880     -2.272675     -0.083079
  H     -10.074037     -2.448228     -2.089497
  H      -8.654707     -1.646019     -1.421252
  H      -9.537942     -4.475654     -0.652499
  H      -8.268621     -4.125067     -1.823448
  H      -6.754401     -3.333464     -0.164363
  H      -7.618019     -4.597540      0.711128
  H      -2.831276     -5.033052      8.073657
  H      -2.570388     -3.739997      6.884630
  H      -4.060678     -4.716595      6.811483
  H      -2.314662     -7.938766      5.878553
  H      -2.587340     -7.369825      7.534875
  H      -3.878311     -7.201160      6.313577
  H      -0.579353     -5.989939      7.425913
  H      -0.242697     -6.440378      5.761686
  H      -0.425766     -3.593076      6.885351
  H      -0.453686     -3.933078      5.154852
  H       1.765295     -5.028912      5.312543
  H       1.673255     -4.200651      8.255599
  H       1.686795     -5.860981      7.648228
  H       3.970753     -5.155123      8.384002
  H       3.934044     -5.540255      6.659158
  H       5.214006     -3.444580      7.018560
  H       3.845810     -2.725380      7.880050
  H       3.882462     -1.898058      5.540121
  H       3.878807     -3.554769      4.923507
  H       1.583737     -2.599179      4.821121
  H       1.631657     -2.233064      6.549097
  N      -4.191485     -2.715055      4.921801
  N      -4.086149     -1.897976      5.942270
  H      -4.542153     -0.989437      5.914341
  H      -3.596370     -2.164364      6.798920
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.416338781109
  N      -3.098213     -3.224143      2.284548
  C      -3.468244     -3.843450      1.012972
  C      -3.126650     -5.319860      1.068369
  N      -3.770175     -5.896378      2.265391
  C      -5.160383     -6.293797      1.994491
  C      -5.959444     -6.277014      3.280359
  N      -5.806456     -5.000870      3.994118
  Mo     -3.946999     -4.186780      3.887480
  N      -2.591262     -5.432283      4.696904
  C      -1.928374     -6.349842      3.767205
  C      -2.967351     -6.982363      2.858360
  H      -1.379040     -7.152559      4.282743
  H      -1.179350     -5.811201      3.154391
  H      -3.632221     -7.617108      3.460759
  H      -2.512414     -7.608248      2.067113
  H      -7.008226     -6.464737      3.001011
  H      -5.663043     -7.129877      3.923559
  H      -5.589059     -5.557172      1.300631
  H      -5.198972     -7.287567      1.506015
  H      -2.933906     -3.398656      0.158496
  H      -4.546541     -3.717616      0.784935
  H      -2.039219     -5.426073      1.174179
  H      -3.440824     -5.868378      0.159808
  C      -3.261454     -0.934016      1.338353
  C      -2.386217     -1.933926      2.122930
  C      -2.051210     -1.306998      3.477018
  C      -1.045349     -2.141570      1.356445
  C      -0.022725     -3.003888      2.092791
  C       1.118877     -3.541458      1.224341
  C       0.677370     -4.636775      0.248028
  C       1.803120     -4.994798     -0.743565
  C       3.203644     -4.831670     -0.116562
  C       3.156499     -5.115524      1.385573
  C       2.260147     -4.090366      2.109752
  C      -6.930002     -3.404166      5.568255
  C      -7.106546     -4.537994      4.561041
  C      -7.805373     -5.684006      5.329381
  C      -8.040547     -4.049490      3.416656
  C      -7.513205     -2.837114      2.646191
  C      -8.175157     -2.579337      1.284129
  C      -9.702947     -2.471082      1.347776
  C     -10.278728     -1.938935      0.019732
  C      -9.451250     -2.398722     -1.200975
  C      -8.782932     -3.747162     -0.926417
  C      -7.764678     -3.627785      0.223664
  C      -2.987235     -4.694982      7.024514
  C      -2.286714     -5.709102      6.122658
  C      -2.817710     -7.108035      6.505477
  C      -0.759051     -5.659691      6.397947
  C      -0.093524     -4.313627      6.118261
  C       1.439738     -4.344740      6.108384
  C       2.039479     -4.843097      7.431223
  C       3.571329     -4.832771      7.412439
  C       4.123400     -3.450116      7.056903
  C       3.538196     -2.948016      5.734504
  C       2.008536     -2.961515      5.764941
  H      -4.233307     -0.822776      1.842750
  H      -3.447798     -1.269959      0.307564
  H      -2.779538      0.054281      1.283906
  H      -1.338820     -0.480937      3.328291
  H      -1.597563     -2.040835      4.157015
  H      -2.945381     -0.909710      3.965856
  H      -1.255497     -2.573601      0.365628
  H      -0.615853     -1.144346      1.156993
  H      -0.544025     -3.857036      2.561275
  H       0.411031     -2.427184      2.926192
  H       1.516845     -2.700528      0.624718
  H      -0.226428     -4.338651     -0.304933
  H       0.392505     -5.525857      0.839713
  H       1.667230     -6.031632     -1.091380
  H       1.725954     -4.357015     -1.638785
  H       3.566390     -3.801712     -0.273156
  H       3.926267     -5.491317     -0.620920
  H       2.762723     -6.134461      1.542139
  H       4.168354     -5.111506      1.819324
  H       1.817477     -4.557197      3.006170
  H       2.865545     -3.245191      2.476161
  H      -6.271784     -3.712728      6.391982
  H      -6.495521     -2.511694      5.112005
  H      -7.914455     -3.144718      5.986499
  H      -8.706728     -5.297749      5.827266
  H      -7.132482     -6.083403      6.103465
  H      -8.121053     -6.514520      4.683790
  H      -9.025897     -3.817815      3.855206
  H      -8.221413     -4.888883      2.724110
  H      -7.629139     -1.933406      3.266552
  H      -6.426513     -2.963241      2.492832
  H      -7.800947     -1.597652      0.939029
  H     -10.006488     -1.818540      2.182502
  H     -10.125135     -3.465272      1.571060
  H     -10.311778     -0.837836      0.043980
  H     -11.322222     -2.276297     -0.087366
  H     -10.091054     -2.451134     -2.095163
  H      -8.668654     -1.654684     -1.426986
  H      -9.561911     -4.482122     -0.660244
  H      -8.292054     -4.135981     -1.831912
  H      -6.772448     -3.353868     -0.172511
  H      -7.642760     -4.612412      0.703887
  H      -2.825436     -4.961648      8.079425
  H      -2.576643     -3.691377      6.861512
  H      -4.066950     -4.670216      6.822710
  H      -2.343934     -7.907835      5.917430
  H      -2.620073     -7.319865      7.567169
  H      -3.904017     -7.153033      6.337254
  H      -0.598697     -5.956273      7.447098
  H      -0.263267     -6.436099      5.790928
  H      -0.415747     -3.569115      6.867220
  H      -0.446522     -3.938251      5.142576
  H       1.761127     -5.047908      5.313248
  H       1.676118     -4.191797      8.249086
  H       1.674869     -5.857319      7.656910
  H       3.966286     -5.165888      8.385760
  H       3.925678     -5.565070      6.664391
  H       5.223837     -3.476748      7.007295
  H       3.860783     -2.738439      7.860530
  H       3.907363     -1.933922      5.511425
  H       3.889657     -3.596446      4.911481
  H       1.600912     -2.620799      4.799674
  H       1.653542     -2.239385      6.524103
  N      -4.225424     -2.706906      4.909593
  N      -4.148979     -1.872237      5.918052
  H      -4.646240     -0.986111      5.879198
  H      -3.704950     -2.139922      6.799263
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.416697649050
  N      -3.074835     -3.228487      2.308157
  C      -3.451296     -3.833679      1.031294
  C      -3.122456     -5.313149      1.080151
  N      -3.769739     -5.889542      2.275798
  C      -5.158743     -6.287626      2.000826
  C      -5.962014     -6.275185      3.283860
  N      -5.813594     -4.999444      4.001639
  Mo     -3.954033     -4.179900      3.897307
  N      -2.596193     -5.415650      4.710044
  C      -1.932742     -6.337130      3.785441
  C      -2.968241     -6.972867      2.875368
  H      -1.382397     -7.137633      4.303669
  H      -1.182801     -5.801705      3.170692
  H      -3.635262     -7.606663      3.476341
  H      -2.507661     -7.601718      2.089745
  H      -7.008472     -6.466299      2.998334
  H      -5.666855     -7.129256      3.925923
  H      -5.584861     -5.549184      1.307168
  H      -5.196585     -7.279799      1.508928
  H      -2.914803     -3.388939      0.178299
  H      -4.528918     -3.698176      0.804643
  H      -2.035561     -5.427645      1.183511
  H      -3.442288     -5.855419      0.170071
  C      -3.246080     -0.925037      1.397264
  C      -2.364607     -1.934980      2.159019
  C      -2.016974     -1.330305      3.521582
  C      -1.029523     -2.133555      1.380594
  C      -0.004577     -3.010123      2.096991
  C       1.128877     -3.538451      1.212151
  C       0.675755     -4.616393      0.221933
  C       1.792556     -4.962981     -0.784076
  C       3.198463     -4.812633     -0.165696
  C       3.163037     -5.121092      1.332106
  C       2.274819     -4.105980      2.080397
  C      -6.951530     -3.404401      5.564673
  C      -7.119592     -4.541593      4.559998
  C      -7.816898     -5.689272      5.325972
  C      -8.050426     -4.057813      3.410696
  C      -7.523418     -2.847265      2.637247
  C      -8.181153     -2.594749      1.272118
  C      -9.709575     -2.488506      1.330109
  C     -10.281156     -1.959016     -0.001135
  C      -9.447519     -2.419039     -1.217664
  C      -8.779997     -3.767089     -0.938554
  C      -7.766359     -3.645771      0.215684
  C      -2.986581     -4.651912      7.028604
  C      -2.294478     -5.683233      6.138087
  C      -2.837834     -7.073409      6.533113
  C      -0.767505     -5.644323      6.414623
  C      -0.087892     -4.310431      6.112389
  C       1.445144     -4.356666      6.106325
  C       2.036910     -4.844309      7.436929
  C       3.569059     -4.847248      7.422696
  C       4.133196     -3.472746      7.053566
  C       3.557163     -2.982427      5.722450
  C       2.027304     -2.982551      5.748513
  H      -4.214434     -0.824814      1.910628
  H      -3.437496     -1.246297      0.362667
  H      -2.766579      0.065116      1.355451
  H      -1.296473     -0.509749      3.379926
  H      -1.565381     -2.077986      4.187599
  H      -2.902273     -0.929044      4.022612
  H      -1.244113     -2.550004      0.384311
  H      -0.598830     -1.134244      1.194407
  H      -0.523101     -3.868817      2.558325
  H       0.437383     -2.446043      2.934756
  H       1.526044     -2.689244      0.623883
  H      -0.231003     -4.305507     -0.319071
  H       0.391570     -5.513515      0.801420
  H       1.651158     -5.994356     -1.145606
  H       1.710047     -4.312122     -1.669297
  H       3.561910     -3.780935     -0.308289
  H       3.915688     -5.465251     -0.686672
  H       2.768706     -6.141758      1.475092
  H       4.178549     -5.125864      1.757150
  H       1.837446     -4.586808      2.972141
  H       2.884889     -3.268528      2.456696
  H      -6.286242     -3.701752      6.386638
  H      -6.529936     -2.508607      5.102559
  H      -7.936984     -3.153637      5.986009
  H      -8.725367     -5.308257      5.814912
  H      -7.148027     -6.083121      6.106366
  H      -8.120360     -6.522624      4.678206
  H      -9.037084     -3.825260      3.845988
  H      -8.228116     -4.899344      2.720406
  H      -7.643723     -1.941472      3.253840
  H      -6.435713     -2.971085      2.488216
  H      -7.807356     -1.613417      0.925911
  H     -10.016824     -1.834643      2.162426
  H     -10.131529     -3.482744      1.553197
  H     -10.316907     -0.858007      0.021589
  H     -11.323329     -2.299060     -0.112419
  H     -10.083130     -2.472941     -2.114771
  H      -8.664408     -1.674825     -1.440923
  H      -9.559903     -4.501850     -0.674723
  H      -8.285383     -4.156796     -1.841608
  H      -6.772457     -3.373556     -0.177296
  H      -7.647068     -4.629316      0.698778
  H      -2.813804     -4.900639      8.086200
  H      -2.580137     -3.650199      6.841912
  H      -4.068283     -4.633649      6.837002
  H      -2.370350     -7.881641      5.951458
  H      -2.643247     -7.278084      7.596773
  H      -3.924338     -7.109329      6.363223
  H      -0.614700     -5.923881      7.469590
  H      -0.276131     -6.435831      5.823703
  H      -0.404057     -3.549136      6.846837
  H      -0.434795     -3.950469      5.128760
  H       1.762515     -5.071951      5.320435
  H       1.676683     -4.180459      8.245921
  H       1.662825     -5.852720      7.673238
  H       3.958475     -5.172832      8.400786
  H       3.919488     -5.590484      6.683754
  H       5.233631     -3.508208      7.008819
  H       3.872479     -2.750061      7.847788
  H       3.935525     -1.974273      5.488108
  H       3.906909     -3.644001      4.909264
  H       1.625236     -2.650062      4.778281
  H       1.677237     -2.248558      6.498397
  N      -4.238306     -2.703189      4.915422
  N      -4.184305     -1.851465      5.909773
  H      -4.728473     -0.993663      5.863401
  H      -3.801814     -2.128920      6.817269
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.417112344778
  N      -3.056292     -3.226312      2.330752
  C      -3.435979     -3.822857      1.050066
  C      -3.117155     -5.304148      1.095815
  N      -3.767161     -5.879544      2.291212
  C      -5.153553     -6.283495      2.012056
  C      -5.961965     -6.274150      3.291864
  N      -5.822453     -4.996891      4.011414
  Mo     -3.961365     -4.168798      3.910765
  N      -2.601333     -5.395519      4.726748
  C      -1.932625     -6.318495      3.806623
  C      -2.963739     -6.959102      2.895579
  H      -1.380469     -7.115271      4.328747
  H      -1.181933     -5.783874      3.192105
  H      -3.631076     -7.592792      3.496338
  H      -2.497995     -7.589449      2.114416
  H      -7.005135     -6.472617      2.999599
  H      -5.665282     -7.126608      3.935265
  H      -5.577753     -5.546464      1.315601
  H      -5.186866     -7.275772      1.520063
  H      -2.896625     -3.379691      0.198255
  H      -4.512929     -3.679193      0.824582
  H      -2.030902     -5.424922      1.198647
  H      -3.440756     -5.842388      0.185019
  C      -3.236505     -0.915852      1.440086
  C      -2.349587     -1.929768      2.187626
  C      -1.993580     -1.338397      3.555453
  C      -1.018916     -2.120903      1.400285
  C       0.007209     -3.010477      2.099160
  C       1.133058     -3.530657      1.199450
  C       0.669183     -4.594345      0.198983
  C       1.776482     -4.929635     -0.821436
  C       3.187803     -4.788120     -0.213316
  C       3.165406     -5.117580      1.280572
  C       2.284733     -4.112342      2.051027
  C      -6.974695     -3.402812      5.559412
  C      -7.134832     -4.545263      4.559019
  C      -7.830077     -5.692931      5.324850
  C      -8.062083     -4.067822      3.403731
  C      -7.535863     -2.857956      2.628511
  C      -8.187092     -2.611556      1.259241
  C      -9.716327     -2.508784      1.308945
  C     -10.281830     -1.982046     -0.026269
  C      -9.439679     -2.441536     -1.237098
  C      -8.772203     -3.788491     -0.952395
  C      -7.765106     -3.663996      0.207546
  C      -2.978637     -4.608510      7.039366
  C      -2.300156     -5.656320      6.156109
  C      -2.857755     -7.036897      6.560697
  C      -0.773412     -5.631167      6.431528
  C      -0.077117     -4.310744      6.108016
  C       1.455085     -4.376432      6.106302
  C       2.037364     -4.854189      7.444645
  C       3.569604     -4.875290      7.435130
  C       4.150090     -3.511119      7.051828
  C       3.584356     -3.031608      5.712098
  C       2.054488     -3.013550      5.733981
  H      -4.202707     -0.822976      1.958549
  H      -3.430005     -1.229503      0.403641
  H      -2.758812      0.075416      1.405981
  H      -1.271507     -0.518510      3.416866
  H      -1.539974     -2.092532      4.212370
  H      -2.874231     -0.937983      4.064632
  H      -1.236289     -2.523900      0.399249
  H      -0.585648     -1.120604      1.226663
  H      -0.511071     -3.872874      2.553116
  H       0.457141     -2.457410      2.939914
  H       1.527538     -2.674193      0.620260
  H      -0.241456     -4.273496     -0.329370
  H       0.388548     -5.498497      0.768585
  H       1.631275     -5.956573     -1.193506
  H       1.686551     -4.267905     -1.697622
  H       3.550459     -3.754864     -0.344601
  H       3.899801     -5.434294     -0.749097
  H       2.771856     -6.139872      1.412205
  H       4.184725     -5.127922      1.695920
  H       1.854024     -4.605827      2.939116
  H       2.899013     -3.281155      2.433760
  H      -6.307180     -3.690644      6.382601
  H      -6.559824     -2.507649      5.089295
  H      -7.961516     -3.154695      5.978957
  H      -8.745197     -5.315768      5.804034
  H      -7.164797     -6.079455      6.111766
  H      -8.121136     -6.530630      4.677198
  H      -9.051198     -3.836495      3.833684
  H      -8.231434     -4.911538      2.714728
  H      -7.664477     -1.950307      3.240613
  H      -6.446705     -2.977778      2.485859
  H      -7.813910     -1.630274      0.912700
  H     -10.028899     -1.853922      2.138274
  H     -10.137127     -3.503628      1.530403
  H     -10.320776     -0.881292     -0.004723
  H     -11.321950     -2.325859     -0.143647
  H     -10.069308     -2.497975     -2.138136
  H      -8.656294     -1.696538     -1.455742
  H      -9.552295     -4.524105     -0.692520
  H      -8.271536     -4.177557     -1.852280
  H      -6.769813     -3.391261     -0.181249
  H      -7.647876     -4.646607      0.692770
  H      -2.793994     -4.844211      8.097889
  H      -2.573426     -3.610689      6.830886
  H      -4.062598     -4.593503      6.859956
  H      -2.400838     -7.852510      5.981229
  H      -2.662376     -7.237407      7.624944
  H      -3.944945     -7.060387      6.393320
  H      -0.628490     -5.893641      7.491969
  H      -0.287809     -6.437787      5.856705
  H      -0.385445     -3.533443      6.828554
  H      -0.417743     -3.965488      5.116963
  H       1.765951     -5.104795      5.330030
  H       1.682904     -4.175966      8.243826
  H       1.651187     -5.855391      7.691549
  H       3.951901     -5.193280      8.418350
  H       3.913594     -5.630631      6.705839
  H       5.250123     -3.558914      7.011566
  H       3.893205     -2.776701      7.836119
  H       3.974354     -2.030634      5.466757
  H       3.930041     -3.707506      4.909331
  H       1.659968     -2.688729      4.758550
  H       1.712201     -2.266766      6.474362
  N      -4.255477     -2.696875      4.925304
  N      -4.224364     -1.828581      5.905849
  H      -4.818828     -1.004817      5.850465
  H      -3.912772     -2.118627      6.837322
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.417549009760
  N      -3.039206     -3.220367      2.355678
  C      -3.422333     -3.811001      1.073115
  C      -3.112790     -5.293956      1.116502
  N      -3.765356     -5.867500      2.312284
  C      -5.148470     -6.279008      2.028672
  C      -5.962183     -6.271399      3.305364
  N      -5.834165     -4.992526      4.024861
  Mo     -3.969377     -4.154898      3.930165
  N      -2.609101     -5.376910      4.748606
  C      -1.933215     -6.301280      3.832807
  C      -2.960057     -6.944645      2.919434
  H      -1.382840     -7.095426      4.360179
  H      -1.179773     -5.766418      3.222084
  H      -3.627942     -7.577887      3.520166
  H      -2.491546     -7.575280      2.140497
  H      -7.002234     -6.477928      3.007426
  H      -5.662520     -7.120396      3.951933
  H      -5.570938     -5.545234      1.327722
  H      -5.175018     -7.272581      1.538949
  H      -2.879457     -3.369569      0.222772
  H      -4.498678     -3.658576      0.850106
  H      -2.027488     -5.421503      1.219735
  H      -3.439984     -5.828853      0.205332
  C      -3.226662     -0.904385      1.481937
  C      -2.334732     -1.922577      2.216608
  C      -1.970871     -1.343806      3.588539
  C      -1.009361     -2.104787      1.418767
  C       0.019138     -3.008653      2.095598
  C       1.135058     -3.517718      1.176975
  C       0.658091     -4.564379      0.165019
  C       1.752709     -4.883711     -0.873849
  C       3.170832     -4.751506     -0.280132
  C       3.165934     -5.106330      1.208310
  C       2.294809     -4.114505      2.006383
  C      -7.002803     -3.397875      5.554908
  C      -7.152630     -4.546538      4.559411
  C      -7.846675     -5.693253      5.325584
  C      -8.074750     -4.077733      3.396127
  C      -7.549243     -2.867702      2.620387
  C      -8.189906     -2.630704      1.244748
  C      -9.719946     -2.533519      1.281240
  C     -10.275850     -2.013183     -0.060543
  C      -9.421101     -2.473137     -1.262021
  C      -8.751923     -3.816881     -0.967205
  C      -7.755513     -3.684985      0.201248
  C      -2.970990     -4.562935      7.054131
  C      -2.307920     -5.628656      6.179643
  C      -2.881717     -6.998106      6.594874
  C      -0.781088     -5.617857      6.455570
  C      -0.065813     -4.313464      6.107206
  C       1.464644     -4.402318      6.114146
  C       2.033995     -4.863888      7.463368
  C       3.565754     -4.908144      7.460873
  C       4.167936     -3.559489      7.055813
  C       3.615016     -3.096772      5.704831
  C       2.085589     -3.055310      5.720440
  H      -4.190514     -0.815597      2.004758
  H      -3.423263     -1.211568      0.444428
  H      -2.748745      0.086765      1.453893
  H      -1.251485     -0.521201      3.453173
  H      -1.512790     -2.102493      4.236520
  H      -2.849606     -0.949521      4.105574
  H      -1.231591     -2.491808      0.412655
  H      -0.573131     -1.103728      1.259648
  H      -0.500751     -3.875096      2.538854
  H       0.479027     -2.469539      2.939795
  H       1.524449     -2.652439      0.607914
  H      -0.258321     -4.232991     -0.346053
  H       0.384362     -5.477561      0.722740
  H       1.603679     -5.905054     -1.258800
  H       1.651958     -4.208513     -1.738172
  H       3.531705     -3.716365     -0.398045
  H       3.876104     -5.389258     -0.834137
  H       2.773936     -6.130560      1.326295
  H       4.190027     -5.122368      1.610872
  H       1.873510     -4.623789      2.889814
  H       2.914328     -3.290769      2.395616
  H      -6.337072     -3.677974      6.381752
  H      -6.591047     -2.505348      5.076743
  H      -7.992002     -3.149929      5.968363
  H      -8.768570     -5.318924      5.793333
  H      -7.185680     -6.070688      6.120095
  H      -8.124779     -6.536805      4.680193
  H      -9.068014     -3.850227      3.817488
  H      -8.230409     -4.924303      2.708032
  H      -7.690819     -1.957906      3.226070
  H      -6.458158     -2.981578      2.487830
  H      -7.817485     -1.649603      0.897282
  H     -10.041177     -1.876545      2.105160
  H     -10.138348     -3.529277      1.501672
  H     -10.319253     -0.912813     -0.042422
  H     -11.312844     -2.362564     -0.186376
  H     -10.041751     -2.535199     -2.168616
  H      -8.638142     -1.726379     -1.474778
  H      -9.531203     -4.554626     -0.712653
  H      -8.241188     -4.205318     -1.861486
  H      -6.758533     -3.409590     -0.180907
  H      -7.639706     -4.665776      0.689963
  H      -2.774920     -4.785228      8.113252
  H      -2.566680     -3.570438      6.822399
  H      -4.057282     -4.550653      6.887462
  H      -2.437054     -7.821620      6.017775
  H      -2.684715     -7.193769      7.659623
  H      -3.969409     -7.008071      6.431254
  H      -0.645318     -5.858169      7.522360
  H      -0.301696     -6.442251      5.901893
  H      -0.366819     -3.517387      6.809527
  H      -0.397891     -3.986753      5.107011
  H       1.767647     -5.148787      5.352430
  H       1.687193     -4.165143      8.247512
  H       1.632598     -5.854715      7.726062
  H       3.938275     -5.213135      8.451607
  H       3.901304     -5.680937      6.746559
  H       5.267026     -3.623908      7.021302
  H       3.916774     -2.808006      7.825188
  H       4.019853     -2.106010      5.443576
  H       3.954208     -3.792601      4.917027
  H       1.701401     -2.742739      4.737475
  H       1.752776     -2.290900      6.446431
  N      -4.272312     -2.688181      4.940941
  N      -4.255195     -1.806172      5.912924
  H      -4.900093     -1.019923      5.854554
  H      -4.011333     -2.113908      6.859907
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.417950605235
  N      -3.022050     -3.216213      2.381898
  C      -3.408766     -3.801344      1.098419
  C      -3.105365     -5.285829      1.139796
  N      -3.761398     -5.857190      2.335485
  C      -5.141297     -6.275676      2.046200
  C      -5.960867     -6.269316      3.319295
  N      -5.844051     -4.989074      4.036944
  Mo     -3.978470     -4.140662      3.949890
  N      -2.618033     -5.357360      4.775322
  C      -1.935054     -6.284374      3.866797
  C      -2.955811     -6.931014      2.948827
  H      -1.389070     -7.076415      4.401554
  H      -1.177610     -5.749413      3.261263
  H      -3.625414     -7.563720      3.548198
  H      -2.483163     -7.562330      2.173110
  H      -6.998472     -6.482139      3.017091
  H      -5.659185     -7.114937      3.969428
  H      -5.563199     -5.545449      1.341252
  H      -5.160540     -7.270616      1.558874
  H      -2.863157     -3.359772      0.249787
  H      -4.484698     -3.643167      0.877052
  H      -2.020771     -5.418494      1.243548
  H      -3.434930     -5.818594      0.228399
  C      -3.218714     -0.892635      1.531848
  C      -2.319861     -1.917451      2.249330
  C      -1.944669     -1.354587      3.624840
  C      -1.001755     -2.088357      1.437669
  C       0.031264     -3.005551      2.089283
  C       1.136222     -3.500760      1.150006
  C       0.645661     -4.527236      0.123916
  C       1.727628     -4.827645     -0.933593
  C       3.152508     -4.706567     -0.354185
  C       3.165068     -5.090627      1.126964
  C       2.303732     -4.114913      1.954960
  C      -7.026011     -3.390142      5.549113
  C      -7.166912     -4.545233      4.559183
  C      -7.862195     -5.689830      5.327145
  C      -8.083457     -4.085470      3.387577
  C      -7.557023     -2.877177      2.609509
  C      -8.187205     -2.651001      1.227208
  C      -9.717616     -2.557347      1.250836
  C     -10.263649     -2.046169     -0.098461
  C      -9.397471     -2.509959     -1.290026
  C      -8.727451     -3.850358     -0.982711
  C      -7.741740     -3.709940      0.193843
  C      -2.969593     -4.516368      7.074021
  C      -2.320173     -5.598453      6.209025
  C      -2.909681     -6.957681      6.634573
  C      -0.793503     -5.602897      6.487340
  C      -0.058805     -4.316151      6.113415
  C       1.469659     -4.429495      6.125971
  C       2.029841     -4.873594      7.484664
  C       3.560565     -4.943776      7.484287
  C       4.185981     -3.613889      7.053058
  C       3.641686     -3.168890      5.692732
  C       2.113176     -3.101003      5.706493
  H      -4.178821     -0.809250      2.062046
  H      -3.422244     -1.190828      0.493099
  H      -2.741484      0.098936      1.509811
  H      -1.225571     -0.531243      3.493923
  H      -1.482988     -2.121192      4.260782
  H      -2.819274     -0.965702      4.153042
  H      -1.232134     -2.458166      0.426978
  H      -0.565147     -1.085540      1.292631
  H      -0.488720     -3.877819      2.520891
  H       0.501194     -2.482273      2.937820
  H       1.521168     -2.625851      0.592799
  H      -0.276354     -4.184275     -0.368883
  H       0.377993     -5.450802      0.667103
  H       1.574103     -5.841983     -1.334677
  H       1.616797     -4.136816     -1.784120
  H       3.512005     -3.669351     -0.455959
  H       3.851035     -5.333683     -0.928329
  H       2.774335     -6.116950      1.228923
  H       4.193838     -5.114014      1.516812
  H       1.891302     -4.642128      2.831911
  H       2.928601     -3.299927      2.353554
  H      -6.361279     -3.663264      6.379000
  H      -6.617434     -2.499447      5.064643
  H      -8.017136     -3.143104      5.958032
  H      -8.790079     -5.316774      5.783732
  H      -7.206134     -6.058144      6.129869
  H      -8.129801     -6.539682      4.685717
  H      -9.080455     -3.860071      3.800644
  H      -8.229130     -4.936085      2.702460
  H      -7.708607     -1.964262      3.207851
  H      -6.464447     -2.987136      2.486839
  H      -7.814401     -1.671145      0.876640
  H     -10.046852     -1.896234      2.068107
  H     -10.134950     -3.553001      1.473416
  H     -10.310382     -0.945940     -0.086602
  H     -11.298243     -2.399812     -0.231186
  H     -10.009882     -2.578404     -2.201635
  H      -8.614450     -1.762355     -1.499332
  H      -9.506843     -4.589007     -0.731654
  H      -8.207402     -4.241164     -1.870491
  H      -6.742274     -3.434279     -0.181535
  H      -7.628422     -4.688024      0.688334
  H      -2.764151     -4.725153      8.133988
  H      -2.565803     -3.528855      6.821813
  H      -4.057698     -4.504747      6.918567
  H      -2.474970     -7.789083      6.061344
  H      -2.713402     -7.148549      7.700328
  H      -3.997443     -6.956103      6.472269
  H      -0.664723     -5.821362      7.559585
  H      -0.323274     -6.445861      5.954366
  H      -0.350481     -3.501027      6.797365
  H      -0.383585     -4.006793      5.105429
  H       1.761073     -5.195527      5.379461
  H       1.695106     -4.152744      8.253674
  H       1.611958     -5.852056      7.766620
  H       3.926875     -5.234903      8.481373
  H       3.883279     -5.735968      6.785586
  H       5.283703     -3.697648      7.020953
  H       3.946252     -2.843216      7.806834
  H       4.063176     -2.190528      5.412201
  H       3.968785     -3.886508      4.919715
  H       1.735306     -2.801786      4.717127
  H       1.793138     -2.317303      6.417322
  N      -4.295645     -2.675058      4.952856
  N      -4.292046     -1.780711      5.919703
  H      -4.989743     -1.039306      5.859846
  H      -4.110476     -2.110937      6.873868
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418075193159
  N      -3.015711     -3.184364      2.405648
  C      -3.402273     -3.779037      1.128669
  C      -3.094493     -5.262627      1.174391
  N      -3.750674     -5.831202      2.372305
  C      -5.125059     -6.265247      2.077346
  C      -5.949030     -6.256194      3.347862
  N      -5.851349     -4.972602      4.053957
  Mo     -3.982719     -4.107814      3.983938
  N      -2.628347     -5.334298      4.816044
  C      -1.929327     -6.258516      3.913385
  C      -2.941544     -6.904003      2.985148
  H      -1.396295     -7.050523      4.459557
  H      -1.164274     -5.715773      3.325257
  H      -3.611166     -7.538502      3.582668
  H      -2.470239     -7.529463      2.204448
  H      -6.985519     -6.479165      3.048581
  H      -5.637991     -7.091365      4.007422
  H      -5.550817     -5.545996      1.363940
  H      -5.128105     -7.265433      1.600831
  H      -2.852535     -3.337222      0.282335
  H      -4.478345     -3.621068      0.908839
  H      -2.010540     -5.395879      1.281901
  H      -3.422711     -5.798977      0.264653
  C      -3.220559     -0.861793      1.557292
  C      -2.316142     -1.888274      2.271843
  C      -1.939735     -1.329653      3.646361
  C      -1.003251     -2.045143      1.449707
  C       0.029064     -2.982858      2.071870
  C       1.123228     -3.462031      1.112490
  C       0.618108     -4.457319      0.062617
  C       1.689831     -4.732144     -1.011446
  C       3.119480     -4.633079     -0.440814
  C       3.141800     -5.058550      1.028604
  C       2.291798     -4.103514      1.891332
  C      -7.047045     -3.353515      5.532645
  C      -7.175709     -4.524494      4.558751
  C      -7.872790     -5.658945      5.341391
  C      -8.086671     -4.089403      3.373017
  C      -7.562641     -2.886442      2.584550
  C      -8.180202     -2.688934      1.192046
  C      -9.710367     -2.600306      1.199912
  C     -10.245286     -2.117208     -0.163475
  C      -9.366875     -2.598912     -1.338155
  C      -8.692620     -3.929413     -1.000966
  C      -7.720072     -3.762994      0.182822
  C      -2.972700     -4.480402      7.116059
  C      -2.336639     -5.569963      6.252459
  C      -2.943983     -6.921858      6.677068
  C      -0.809412     -5.593078      6.537597
  C      -0.050259     -4.325505      6.143107
  C       1.473640     -4.477394      6.159387
  C       2.026207     -4.905372      7.525492
  C       3.553325     -5.024463      7.517715
  C       4.219936     -3.728429      7.048129
  C       3.679346     -3.297635      5.682337
  C       2.154054     -3.179778      5.703945
  H      -4.178598     -0.773016      2.089412
  H      -3.430493     -1.161452      0.520336
  H      -2.741102      0.128340      1.530771
  H      -1.239163     -0.490849      3.520437
  H      -1.462921     -2.093105      4.274925
  H      -2.822904     -0.967083      4.180850
  H      -1.243147     -2.389085      0.431825
  H      -0.563290     -1.041346      1.327783
  H      -0.504329     -3.859445      2.478043
  H       0.508462     -2.486132      2.930672
  H       1.509121     -2.576002      0.573586
  H      -0.306972     -4.095787     -0.410340
  H       0.353328     -5.395353      0.582011
  H       1.529647     -5.734771     -1.437968
  H       1.574683     -4.017637     -1.841451
  H       3.483081     -3.595282     -0.516469
  H       3.810157     -5.248130     -1.036614
  H       2.746666     -6.085322      1.103903
  H       4.173237     -5.096889      1.409685
  H       1.881578     -4.654583      2.754134
  H       2.925268     -3.304701      2.307617
  H      -6.395444     -3.621556      6.374692
  H      -6.628030     -2.473560      5.037748
  H      -8.042410     -3.096255      5.923226
  H      -8.805365     -5.281006      5.783731
  H      -7.220310     -6.007105      6.155691
  H      -8.132252     -6.524263      4.717826
  H      -9.090697     -3.871226      3.771160
  H      -8.211367     -4.951548      2.698044
  H      -7.731097     -1.965716      3.165536
  H      -6.468303     -2.989150      2.475599
  H      -7.807222     -1.714448      0.826438
  H     -10.049284     -1.925441      2.001482
  H     -10.124682     -3.593771      1.437417
  H     -10.295302     -1.017248     -0.172311
  H     -11.277047     -2.477515     -0.298682
  H      -9.970216     -2.686840     -2.253813
  H      -8.585115     -1.851427     -1.552633
  H      -9.469951     -4.668440     -0.745532
  H      -8.160134     -4.331301     -1.876174
  H      -6.718864     -3.487503     -0.188023
  H      -7.606811     -4.732533      0.693428
  H      -2.765846     -4.688782      8.175383
  H      -2.566160     -3.496862      6.858175
  H      -4.062144     -4.463751      6.967233
  H      -2.521871     -7.756302      6.099573
  H      -2.745657     -7.117352      7.741633
  H      -4.031867     -6.907380      6.520280
  H      -0.687654     -5.790123      7.614530
  H      -0.351826     -6.456032      6.026643
  H      -0.328854     -3.493308      6.811463
  H      -0.367364     -4.026428      5.129924
  H       1.739108     -5.268893      5.430406
  H       1.721590     -4.152831      8.276119
  H       1.580360     -5.862464      7.834730
  H       3.915520     -5.300294      8.520365
  H       3.845496     -5.844531      6.838031
  H       5.313476     -3.850496      7.010152
  H       4.011377     -2.931096      7.783267
  H       4.130001     -2.340720      5.375459
  H       3.973101     -4.045144      4.924795
  H       1.780517     -2.894128      4.709045
  H       1.861872     -2.369994      6.397116
  N      -4.313982     -2.645138      4.979929
  N      -4.288623     -1.745993      5.963506
  H      -5.021252     -1.031522      5.927411
  H      -4.139133     -2.103058      6.915481
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418386697733
  N      -3.000764     -3.198948      2.414071
  C      -3.394875     -3.777672      1.131492
  C      -3.095797     -5.264261      1.168270
  N      -3.754334     -5.834126      2.364002
  C      -5.131545     -6.259774      2.069603
  C      -5.953058     -6.255168      3.341058
  N      -5.847321     -4.973121      4.050845
  Mo     -3.985688     -4.110376      3.975314
  N      -2.627878     -5.327075      4.810931
  C      -1.937953     -6.257003      3.912323
  C      -2.950082     -6.904704      2.985180
  H      -1.404183     -7.050048      4.457533
  H      -1.173799     -5.720716      3.316155
  H      -3.622149     -7.538449      3.580545
  H      -2.473142     -7.534846      2.211104
  H      -6.990599     -6.473533      3.042555
  H      -5.645959     -7.096280      3.994854
  H      -5.558310     -5.533956      1.363201
  H      -5.142098     -7.256254      1.585122
  H      -2.847605     -3.332416      0.285319
  H      -4.470748     -3.617098      0.911447
  H      -2.011580     -5.402885      1.269215
  H      -3.429851     -5.794374      0.256939
  C      -3.211306     -0.863342      1.603971
  C      -2.301835     -1.899350      2.295499
  C      -1.911533     -1.361206      3.675519
  C      -0.992859     -2.050699      1.465583
  C       0.044727     -2.984873      2.085008
  C       1.137186     -3.464029      1.124013
  C       0.631542     -4.462926      0.077284
  C       1.702981     -4.741671     -0.997007
  C       3.133828     -4.638460     -0.428570
  C       3.159837     -5.059425      1.042100
  C       2.308407     -4.103245      1.903049
  C      -7.047728     -3.352933      5.531469
  C      -7.172946     -4.522962      4.557414
  C      -7.870543     -5.660092      5.337749
  C      -8.084266     -4.087865      3.371955
  C      -7.561696     -2.887684      2.579005
  C      -8.184829     -2.690302      1.188292
  C      -9.715239     -2.601078      1.202354
  C     -10.255705     -2.117935     -0.159335
  C      -9.381468     -2.599681     -1.337874
  C      -8.707487     -3.931637     -1.003355
  C      -7.730116     -3.767474      0.177166
  C      -2.979647     -4.459616      7.102653
  C      -2.340829     -5.556320      6.249350
  C      -2.950570     -6.905932      6.682514
  C      -0.815357     -5.581441      6.537396
  C      -0.054807     -4.317413      6.137928
  C       1.470383     -4.469968      6.143609
  C       2.031221     -4.904182      7.505228
  C       3.558656     -5.023948      7.487587
  C       4.222663     -3.725766      7.020094
  C       3.674838     -3.288723      5.658719
  C       2.149515     -3.170469      5.689687
  H      -4.164383     -0.786855      2.148044
  H      -3.430236     -1.148687      0.564088
  H      -2.736139      0.129598      1.586560
  H      -1.192746     -0.536310      3.555039
  H      -1.443841     -2.142123      4.290553
  H      -2.780356     -0.984296      4.222831
  H      -1.235481     -2.393401      0.447883
  H      -0.559508     -1.043539      1.342423
  H      -0.477587     -3.864879      2.499654
  H       0.524592     -2.484778      2.942094
  H       1.522866     -2.579427      0.581953
  H      -0.294128     -4.103708     -0.397545
  H       0.364991     -5.398932      0.600422
  H       1.542367     -5.746136     -1.420327
  H       1.587001     -4.031266     -1.830999
  H       3.495178     -3.599586     -0.508177
  H       3.825684     -5.252275     -1.025158
  H       2.767730     -6.087512      1.122613
  H       4.192384     -5.095698      1.421704
  H       1.900037     -4.652048      2.768867
  H       2.939763     -3.301527      2.318874
  H      -6.385450     -3.611541      6.368643
  H      -6.644247     -2.464721      5.038302
  H      -8.043199     -3.109514      5.932006
  H      -8.806521     -5.286780      5.778068
  H      -7.220738     -6.008692      6.154791
  H      -8.125841     -6.524166      4.710012
  H      -9.086717     -3.865893      3.774126
  H      -8.219355     -4.951414      2.700368
  H      -7.723242     -1.966012      3.161353
  H      -6.467595     -2.991419      2.465893
  H      -7.813348     -1.715906      0.820634
  H     -10.051643     -1.926101      2.005694
  H     -10.130425     -3.593984      1.442747
  H     -10.307024     -1.017548     -0.168658
  H     -11.288726     -2.477660     -0.290464
  H      -9.989076     -2.685552     -2.251493
  H      -8.599983     -1.852565     -1.556701
  H      -9.486189     -4.668978     -0.744275
  H      -8.180159     -4.336761     -1.880568
  H      -6.728139     -3.497129     -0.195923
  H      -7.617642     -4.736483      0.689992
  H      -2.768636     -4.653356      8.164514
  H      -2.576555     -3.475311      6.834605
  H      -4.069223     -4.445187      6.956296
  H      -2.525907     -7.745931      6.113213
  H      -2.758886     -7.095665      7.749609
  H      -4.038145     -6.891734      6.518629
  H      -0.692618     -5.777942      7.614541
  H      -0.361293     -6.447459      6.027010
  H      -0.327178     -3.483024      6.807132
  H      -0.375501     -4.016443      5.126546
  H       1.732093     -5.258977      5.409831
  H       1.730404     -4.155902      8.262604
  H       1.585234     -5.862086      7.814075
  H       3.928682     -5.306444      8.486156
  H       3.846480     -5.841512      6.802262
  H       5.316603     -3.847862      6.976002
  H       4.020692     -2.930851      7.760425
  H       4.126003     -2.331526      5.351902
  H       3.964085     -4.033277      4.895419
  H       1.766920     -2.879748      4.699117
  H       1.861170     -2.362936      6.387981
  N      -4.320211     -2.642487      4.963841
  N      -4.315642     -1.737923      5.939174
  H      -5.093666     -1.075682      5.898171
  H      -4.213149     -2.124974      6.885330
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418420876132
  N      -3.012585     -3.188100      2.399221
  C      -3.403290     -3.764786      1.113952
  C      -3.100454     -5.250763      1.146281
  N      -3.755558     -5.827781      2.339598
  C      -5.135947     -6.246160      2.050261
  C      -5.950238     -6.245095      3.326268
  N      -5.833283     -4.964382      4.038827
  Mo     -3.975212     -4.112162      3.960631
  N      -2.619124     -5.337510      4.787062
  C      -1.935471     -6.261190      3.879086
  C      -2.951396     -6.902846      2.952105
  H      -1.398098     -7.058720      4.414852
  H      -1.174663     -5.723568      3.279714
  H      -3.621754     -7.541178      3.544465
  H      -2.475346     -7.528766      2.173789
  H      -6.990133     -6.458479      3.033208
  H      -5.643317     -7.090610      3.974282
  H      -5.564965     -5.514295      1.351395
  H      -5.153882     -7.239427      1.559447
  H      -2.857980     -3.316633      0.268156
  H      -4.479140     -3.608423      0.890905
  H      -2.015477     -5.385969      1.245057
  H      -3.433101     -5.778383      0.232813
  C      -3.208423     -0.851066      1.586892
  C      -2.307683     -1.890018      2.283539
  C      -1.920887     -1.348371      3.663605
  C      -0.994030     -2.052872      1.461869
  C       0.040291     -2.976574      2.102300
  C       1.139717     -3.472487      1.158110
  C       0.643726     -4.496494      0.131245
  C       1.723425     -4.798885     -0.928569
  C       3.150417     -4.681468     -0.352577
  C       3.166526     -5.067185      1.127851
  C       2.307718     -4.091380      1.959195
  C      -7.025909     -3.338347      5.524249
  C      -7.156370     -4.509929      4.553829
  C      -7.850430     -5.644966      5.341079
  C      -8.074501     -4.077386      3.372914
  C      -7.552555     -2.887013      2.565727
  C      -8.193964     -2.691826      1.182776
  C      -9.723138     -2.585030      1.219169
  C     -10.278921     -2.104687     -0.137470
  C      -9.428827     -2.605771     -1.325953
  C      -8.765982     -3.943534     -0.991396
  C      -7.767845     -3.782638      0.172141
  C      -2.983593     -4.505502      7.088007
  C      -2.332376     -5.584429      6.222225
  C      -2.930209     -6.945155      6.638568
  C      -0.807432     -5.600095      6.509042
  C      -0.061962     -4.319788      6.136312
  C       1.465727     -4.453552      6.128026
  C       2.040247     -4.911413      7.476499
  C       3.569060     -5.013011      7.447343
  C       4.214913     -3.697031      7.004998
  C       3.653232     -3.235213      5.657336
  C       2.126877     -3.135942      5.700057
  H      -4.160567     -0.766826      2.132001
  H      -3.429834     -1.138096      0.547855
  H      -2.727398      0.139118      1.565420
  H      -1.196950     -0.527707      3.542196
  H      -1.458035     -2.129583      4.282370
  H      -2.788328     -0.964545      4.207492
  H      -1.232364     -2.408838      0.447581
  H      -0.561149     -1.046756      1.326391
  H      -0.479448     -3.850552      2.532720
  H       0.513719     -2.460745      2.953764
  H       1.527119     -2.599501      0.598645
  H      -0.278860     -4.151256     -0.360030
  H       0.373540     -5.420055      0.674553
  H       1.565887     -5.812567     -1.331105
  H       1.613347     -4.107871     -1.779666
  H       3.511693     -3.644297     -0.454484
  H       3.847156     -5.307809     -0.930525
  H       2.774894     -6.093642      1.230949
  H       4.196413     -5.094226      1.515824
  H       1.894764     -4.619051      2.836074
  H       2.934354     -3.278392      2.360800
  H      -6.364456     -3.595365      6.362753
  H      -6.619591     -2.450370      5.032537
  H      -8.021195     -3.093366      5.924963
  H      -8.782535     -5.269935      5.788562
  H      -7.195760     -5.994544      6.154072
  H      -8.112773     -6.508458      4.715165
  H      -9.071851     -3.846083      3.783440
  H      -8.224858     -4.944655      2.709401
  H      -7.696004     -1.961010      3.146319
  H      -6.460877     -3.000582      2.437777
  H      -7.817196     -1.724311      0.802647
  H     -10.040123     -1.901165      2.023204
  H     -10.146860     -3.571106      1.473024
  H     -10.317276     -1.003687     -0.154327
  H     -11.318614     -2.451827     -0.249974
  H     -10.052032     -2.690566     -2.229343
  H      -8.642160     -1.869781     -1.563480
  H      -9.549855     -4.668835     -0.713639
  H      -8.258497     -4.363371     -1.873525
  H      -6.768209     -3.528651     -0.218250
  H      -7.658878     -4.748703      0.691568
  H      -2.781917     -4.714688      8.149057
  H      -2.577666     -3.515577      6.843506
  H      -4.071483     -4.487332      6.930881
  H      -2.498132     -7.776098      6.061028
  H      -2.738410     -7.146347      7.703580
  H      -4.018013     -6.938319      6.473343
  H      -0.678872     -5.820904      7.580931
  H      -0.347070     -6.449392      5.976173
  H      -0.337616     -3.505271      6.828685
  H      -0.392329     -3.995191      5.135114
  H       1.733000     -5.223199      5.375427
  H       1.734338     -4.185088      8.253383
  H       1.606384     -5.880977      7.766768
  H       3.949519     -5.314280      8.436707
  H       3.861995     -5.812003      6.742377
  H       5.310102     -3.805716      6.950842
  H       4.011195     -2.921061      7.764946
  H       4.092069     -2.266280      5.369456
  H       3.946738     -3.957871      4.874377
  H       1.733587     -2.826604      4.719120
  H       1.833109     -2.347649      6.418112
  N      -4.299307     -2.644955      4.957903
  N      -4.279958     -1.755168      5.941756
  H      -5.022733     -1.055095      5.913732
  H      -4.104927     -2.123260      6.884221
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418594830425
  N      -3.003333     -3.158122      2.419796
  C      -3.393406     -3.734403      1.134835
  C      -3.090624     -5.220536      1.166505
  N      -3.746920     -5.797768      2.359695
  C      -5.123154     -6.226050      2.065935
  C      -5.939391     -6.228411      3.340882
  N      -5.836087     -4.944838      4.048695
  Mo     -3.980069     -4.078615      3.980693
  N      -2.624120     -5.304838      4.811760
  C      -1.931301     -6.227013      3.907132
  C      -2.940286     -6.870469      2.974059
  H      -1.398778     -7.023522      4.448545
  H      -1.167309     -5.685889      3.315439
  H      -3.610408     -7.511249      3.564123
  H      -2.460771     -7.493334      2.195715
  H      -6.977264     -6.451785      3.048487
  H      -5.624513     -7.067755      3.993059
  H      -5.554835     -5.497908      1.364916
  H      -5.131529     -7.220391      1.577181
  H      -2.846139     -3.284641      0.291195
  H      -4.469272     -3.576903      0.912460
  H      -2.006196     -5.357436      1.267356
  H      -3.422772     -5.747619      0.252679
  C      -3.200325     -0.814794      1.626038
  C      -2.297761     -1.861389      2.309724
  C      -1.902698     -1.333435      3.692575
  C      -0.989188     -2.017002      1.477799
  C       0.046198     -2.952011      2.099155
  C       1.137278     -3.439792      1.141418
  C       0.629519     -4.446352      0.103234
  C       1.700484     -4.737492     -0.968190
  C       3.131558     -4.633493     -0.400447
  C       3.156191     -5.041575      1.073798
  C       2.306815     -4.075621      1.925838
  C      -7.048730     -3.309257      5.507168
  C      -7.164376     -4.493972      4.550770
  C      -7.852581     -5.624199      5.349650
  C      -8.081039     -4.084273      3.360443
  C      -7.559613     -2.906831      2.534376
  C      -8.200156     -2.736159      1.147830
  C      -9.728777     -2.623221      1.182147
  C     -10.282347     -2.164667     -0.182676
  C      -9.433364     -2.688723     -1.361657
  C      -8.775790     -4.022853     -1.004266
  C      -7.778275     -3.846145      0.157412
  C      -2.978659     -4.460265      7.110269
  C      -2.343398     -5.550825      6.248137
  C      -2.961826     -6.901658      6.664611
  C      -0.818868     -5.588718      6.539349
  C      -0.048780     -4.325998      6.154789
  C       1.474770     -4.494897      6.144274
  C       2.043578     -4.951708      7.495114
  C       3.568738     -5.094354      7.458936
  C       4.247348     -3.801773      6.997250
  C       3.689459     -3.339551      5.648382
  C       2.166682     -3.199211      5.698723
  H      -4.147155     -0.727265      2.179197
  H      -3.432211     -1.096427      0.587896
  H      -2.714212      0.172712      1.604948
  H      -1.177850     -0.513217      3.576497
  H      -1.440003     -2.121367      4.302710
  H      -2.768181     -0.954456      4.243418
  H      -1.234585     -2.358997      0.460384
  H      -0.554538     -1.010530      1.354058
  H      -0.477888     -3.828464      2.518735
  H       0.527022     -2.449689      2.954335
  H       1.524862     -2.561034      0.591373
  H      -0.294981     -4.089268     -0.375459
  H       0.360106     -5.376862      0.634589
  H       1.536866     -5.744953     -1.383209
  H       1.586954     -4.034212     -1.808508
  H       3.495804     -3.596374     -0.489163
  H       3.821857     -5.253934     -0.991979
  H       2.761218     -6.067811      1.163561
  H       4.188378     -5.077848      1.454329
  H       1.896057     -4.615724      2.795957
  H       2.939754     -3.272264      2.336027
  H      -6.389564     -3.552113      6.351613
  H      -6.647533     -2.424880      5.004335
  H      -8.047756     -3.067408      5.899650
  H      -8.790875     -5.251412      5.785541
  H      -7.199422     -5.954801      6.171473
  H      -8.102515     -6.500000      4.736177
  H      -9.080309     -3.850115      3.763703
  H      -8.224493     -4.963203      2.711354
  H      -7.705449     -1.971068      3.098118
  H      -6.467774     -3.021725      2.409646
  H      -7.819826     -1.777395      0.749618
  H     -10.043094     -1.924298      1.973882
  H     -10.155633     -3.603301      1.452860
  H     -10.316609     -1.064161     -0.218318
  H     -11.322866     -2.510437     -0.289759
  H     -10.055803     -2.786474     -2.264023
  H      -8.643708     -1.959747     -1.609914
  H      -9.562128     -4.740808     -0.715640
  H      -8.268380     -4.458325     -1.878671
  H      -6.777523     -3.603298     -0.236889
  H      -7.674452     -4.803861      0.692672
  H      -2.778099     -4.667685      8.171664
  H      -2.561779     -3.477088      6.859839
  H      -4.067035     -4.430321      6.955880
  H      -2.541847     -7.738131      6.086658
  H      -2.772631     -7.105251      7.729593
  H      -4.049184     -6.879231      6.499756
  H      -0.697254     -5.798454      7.614124
  H      -0.371919     -6.452537      6.019132
  H      -0.307018     -3.500750      6.840831
  H      -0.374241     -4.002908      5.151518
  H       1.719798     -5.279113      5.399348
  H       1.762222     -4.207449      8.263841
  H       1.586234     -5.905822      7.799243
  H       3.946220     -5.393458      8.449848
  H       3.835953     -5.908929      6.761893
  H       5.338506     -3.941208      6.937200
  H       4.069833     -3.011916      7.749228
  H       4.151916     -2.385941      5.347367
  H       3.957311     -4.078619      4.872026
  H       1.777093     -2.890940      4.716334
  H       1.897201     -2.396259      6.409691
  N      -4.320724     -2.613023      4.967745
  N      -4.295323     -1.721489      5.960977
  H      -5.067520     -1.049830      5.949428
  H      -4.132484     -2.107299      6.900057
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418652527837
  N      -3.008120     -3.138242      2.429747
  C      -3.395405     -3.716181      1.144781
  C      -3.089334     -5.201438      1.177080
  N      -3.742422     -5.782162      2.370228
  C      -5.117855     -6.214166      2.078128
  C      -5.930703     -6.217419      3.355327
  N      -5.831434     -4.930329      4.057003
  Mo     -3.976067     -4.063692      3.992350
  N      -2.623130     -5.291381      4.824232
  C      -1.925904     -6.209174      3.918024
  C      -2.931623     -6.853604      2.981648
  H      -1.390728     -7.004545      4.458053
  H      -1.163278     -5.664061      3.328259
  H      -3.599553     -7.499231      3.568844
  H      -2.449029     -7.471853      2.201579
  H      -6.968147     -6.448923      3.068155
  H      -5.607832     -7.051848      4.009773
  H      -5.552385     -5.486855      1.377934
  H      -5.124517     -7.208747      1.589823
  H      -2.847093     -3.266871      0.301730
  H      -4.471186     -3.560301      0.919778
  H      -2.004506     -5.335755      1.277016
  H      -3.420690     -5.728543      0.262928
  C      -3.203119     -0.792924      1.640057
  C      -2.301664     -1.841361      2.322095
  C      -1.910491     -1.316950      3.707542
  C      -0.991488     -1.993560      1.492036
  C       0.038120     -2.940434      2.104293
  C       1.126736     -3.423547      1.141595
  C       0.613259     -4.415069      0.091965
  C       1.682351     -4.699371     -0.982958
  C       3.113886     -4.609852     -0.414083
  C       3.136425     -5.035276      1.055287
  C       2.292185     -4.075161      1.918717
  C      -7.050001     -3.279936      5.492600
  C      -7.161436     -4.478111      4.552483
  C      -7.845293     -5.601935      5.363162
  C      -8.077833     -4.085530      3.356125
  C      -7.552754     -2.921689      2.513942
  C      -8.192480     -2.765959      1.125302
  C      -9.720391     -2.643342      1.157822
  C     -10.270147     -2.195583     -0.212075
  C      -9.423150     -2.736858     -1.384602
  C      -8.775140     -4.071679     -1.013001
  C      -7.777894     -3.890217      0.148145
  C      -2.981871     -4.451182      7.123949
  C      -2.347086     -5.541656      6.261056
  C      -2.972430     -6.891176      6.671296
  C      -0.824107     -5.585484      6.558014
  C      -0.045559     -4.328727      6.170579
  C       1.475818     -4.513521      6.151215
  C       2.048416     -4.973747      7.499278
  C       3.571019     -5.137799      7.451098
  C       4.263984     -3.856337      6.979639
  C       3.700547     -3.389337      5.634766
  C       2.180489     -3.227687      5.697830
  H      -4.147374     -0.700639      2.196622
  H      -3.439244     -1.074970      0.603047
  H      -2.713262      0.192592      1.616243
  H      -1.192729     -0.490046      3.595269
  H      -1.440918     -2.103228      4.314267
  H      -2.779840     -0.947890      4.259691
  H      -1.235317     -2.321884      0.469831
  H      -0.551885     -0.987778      1.381273
  H      -0.490898     -3.818591      2.513947
  H       0.520967     -2.449453      2.965010
  H       1.519672     -2.540969      0.601694
  H      -0.309571     -4.047495     -0.381948
  H       0.339278     -5.350285      0.612447
  H       1.513202     -5.700942     -1.409693
  H       1.572593     -3.985701     -1.814916
  H       3.483757     -3.573818     -0.490680
  H       3.800755     -5.226993     -1.012916
  H       2.736243     -6.060405      1.133086
  H       4.168362     -5.081278      1.435312
  H       1.877713     -4.623333      2.781934
  H       2.929136     -3.280347      2.339020
  H      -6.399402     -3.511534      6.346606
  H      -6.641035     -2.404612      4.979140
  H      -8.051645     -3.028980      5.872262
  H      -8.786743     -5.230157      5.793109
  H      -7.191781     -5.920256      6.189412
  H      -8.088324     -6.485391      4.757878
  H      -9.076721     -3.844048      3.755607
  H      -8.221949     -4.973351      2.719842
  H      -7.694594     -1.977797      3.064940
  H      -6.461480     -3.042620      2.391138
  H      -7.806210     -1.814674      0.715217
  H     -10.030821     -1.934322      1.941992
  H     -10.153565     -3.617867      1.438209
  H     -10.297698     -1.095368     -0.259055
  H     -11.312593     -2.536101     -0.316628
  H     -10.044804     -2.839346     -2.286920
  H      -8.628314     -2.015692     -1.638697
  H      -9.566592     -4.781538     -0.718612
  H      -8.269445     -4.519186     -1.882253
  H      -6.774854     -3.659729     -0.247695
  H      -7.681962     -4.842924      0.693534
  H      -2.789206     -4.664866      8.185525
  H      -2.558743     -3.468607      6.881567
  H      -4.069127     -4.415289      6.962930
  H      -2.557188     -7.726973      6.089183
  H      -2.784402     -7.101051      7.735299
  H      -4.059549     -6.861712      6.506383
  H      -0.708038     -5.790720      7.634249
  H      -0.379068     -6.454093      6.044372
  H      -0.292364     -3.501797      6.858762
  H      -0.373579     -4.001602      5.169472
  H       1.707210     -5.302357      5.406867
  H       1.783689     -4.223054      8.267503
  H       1.580038     -5.920217      7.810233
  H       3.952659     -5.439416      8.439565
  H       3.820696     -5.957894      6.754142
  H       5.352305     -4.012042      6.909591
  H       4.106051     -3.062038      7.731277
  H       4.173819     -2.443233      5.327162
  H       3.951140     -4.134057      4.858163
  H       1.787106     -2.916318      4.717972
  H       1.927993     -2.420080      6.409606
  N      -4.313877     -2.601078      4.986263
  N      -4.289748     -1.703506      5.976196
  H      -5.085390     -1.058992      5.972683
  H      -4.130114     -2.095920      6.913341
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418701854687
  N      -3.004106     -3.118626      2.453779
  C      -3.392707     -3.687204      1.165516
  C      -3.086857     -5.173437      1.189286
  N      -3.740423     -5.760359      2.378746
  C      -5.114782     -6.192633      2.084496
  C      -5.925272     -6.204246      3.363233
  N      -5.831635     -4.916510      4.064760
  Mo     -3.981058     -4.044802      4.007245
  N      -2.627851     -5.272480      4.837649
  C      -1.927782     -6.187368      3.931247
  C      -2.929169     -6.831212      2.989373
  H      -1.393490     -6.983931      4.470230
  H      -1.163916     -5.641160      3.344032
  H      -3.596998     -7.481808      3.571119
  H      -2.440952     -7.445480      2.209566
  H      -6.961720     -6.442696      3.078848
  H      -5.595413     -7.036988      4.016163
  H      -5.551795     -5.460787      1.390490
  H      -5.120883     -7.183952      1.589414
  H      -2.845776     -3.232801      0.324329
  H      -4.468801     -3.530593      0.941497
  H      -2.002110     -5.308658      1.287877
  H      -3.418255     -5.695048      0.271884
  C      -3.187288     -0.762745      1.693984
  C      -2.288992     -1.825104      2.357354
  C      -1.883813     -1.320526      3.746323
  C      -0.984673     -1.976327      1.517740
  C       0.045790     -2.930238      2.117071
  C       1.125615     -3.412001      1.144064
  C       0.601011     -4.398320      0.095114
  C       1.660672     -4.682601     -0.989055
  C       3.096828     -4.598843     -0.431207
  C       3.130001     -5.029157      1.036506
  C       2.295126     -4.069829      1.909751
  C      -7.069223     -3.260604      5.481347
  C      -7.166858     -4.468117      4.552142
  C      -7.845458     -5.590489      5.368699
  C      -8.080746     -4.092152      3.348368
  C      -7.550911     -2.942388      2.490562
  C      -8.189000     -2.800551      1.099755
  C      -9.716316     -2.670012      1.129316
  C     -10.261740     -2.231827     -0.245429
  C      -9.414375     -2.786362     -1.411475
  C      -8.774666     -4.121775     -1.027917
  C      -7.779897     -3.937538      0.134978
  C      -2.984718     -4.430069      7.135094
  C      -2.354679     -5.524788      6.274643
  C      -2.988827     -6.870999      6.682724
  C      -0.832846     -5.576518      6.574170
  C      -0.046554     -4.325543      6.183903
  C       1.472624     -4.525763      6.146775
  C       2.055797     -4.994841      7.487419
  C       3.575411     -5.178218      7.419652
  C       4.278865     -3.905245      6.940853
  C       3.703548     -3.427887      5.604741
  C       2.186646     -3.247433      5.687476
  H      -4.122477     -0.663808      2.264501
  H      -3.440175     -1.035913      0.658435
  H      -2.687344      0.217749      1.669613
  H      -1.154989     -0.502614      3.638569
  H      -1.421009     -2.119492      4.341924
  H      -2.743997     -0.944958      4.307801
  H      -1.235643     -2.295087      0.494298
  H      -0.542538     -0.971085      1.412042
  H      -0.481459     -3.809246      2.527002
  H       0.536065     -2.444956      2.976915
  H       1.516993     -2.528591      0.604425
  H      -0.324554     -4.026652     -0.370390
  H       0.328121     -5.334373      0.614673
  H       1.485079     -5.682390     -1.417450
  H       1.546541     -3.966369     -1.818253
  H       3.468801     -3.563484     -0.507345
  H       3.777380     -5.215434     -1.037825
  H       2.727966     -6.053588      1.114369
  H       4.164841     -5.079234      1.408120
  H       1.885380     -4.619517      2.774374
  H       2.937013     -3.278176      2.328592
  H      -6.423305     -3.478323      6.342393
  H      -6.662816     -2.387099      4.962312
  H      -8.075467     -3.013633      5.851594
  H      -8.793182     -5.224409      5.789867
  H      -7.194236     -5.896293      6.201456
  H      -8.076256     -6.480644      4.768415
  H      -9.079695     -3.842973      3.742913
  H      -8.226473     -4.988644      2.724770
  H      -7.687347     -1.990554      3.029194
  H      -6.460221     -3.070420      2.370102
  H      -7.797446     -1.855986      0.679325
  H     -10.024367     -1.952473      1.906695
  H     -10.155089     -3.639682      1.417946
  H     -10.284883     -1.131922     -0.301971
  H     -11.305431     -2.568832     -0.349266
  H     -10.034082     -2.892277     -2.314777
  H      -8.615230     -2.071187     -1.668950
  H      -9.570967     -4.825191     -0.730926
  H      -8.268939     -4.578792     -1.892210
  H      -6.773432     -3.719218     -0.259267
  H      -7.693189     -4.885885      0.689443
  H      -2.793985     -4.642143      8.197384
  H      -2.555043     -3.450168      6.891633
  H      -4.071457     -4.388078      6.972617
  H      -2.578449     -7.708268      6.099023
  H      -2.803621     -7.084903      7.746501
  H      -4.075468     -6.833761      6.516030
  H      -0.719260     -5.779980      7.650986
  H      -0.392089     -6.449051      6.063617
  H      -0.277384     -3.499149      6.878337
  H      -0.381621     -3.990067      5.187816
  H       1.687366     -5.315980      5.398778
  H       1.809687     -4.242299      8.260080
  H       1.578899     -5.935560      7.803056
  H       3.966190     -5.486631      8.402451
  H       3.805143     -6.000361      6.718232
  H       5.363871     -4.075967      6.854970
  H       4.144036     -3.110354      7.696454
  H       4.184969     -2.487268      5.292866
  H       3.935167     -4.173661      4.823185
  H       1.784893     -2.929050      4.713160
  H       1.953222     -2.438331      6.404077
  N      -4.332647     -2.582592      4.997530
  N      -4.310807     -1.687447      5.991390
  H      -5.108326     -1.046139      5.987168
  H      -4.155451     -2.085724      6.926455
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418737915868
  N      -3.005854     -3.114611      2.451647
  C      -3.396529     -3.682093      1.163987
  C      -3.090802     -5.168256      1.185961
  N      -3.741799     -5.755933      2.376132
  C      -5.118046     -6.184821      2.086248
  C      -5.922616     -6.196987      3.368638
  N      -5.827551     -4.907571      4.067531
  Mo     -3.976858     -4.040347      4.007071
  N      -2.625850     -5.271421      4.834815
  C      -1.927402     -6.184890      3.925970
  C      -2.929758     -6.827444      2.983976
  H      -1.391843     -6.982578      4.462284
  H      -1.164188     -5.638526      3.338143
  H      -3.596582     -7.479974      3.564635
  H      -2.441259     -7.440075      2.203038
  H      -6.959782     -6.438671      3.090412
  H      -5.587060     -7.027598      4.021222
  H      -5.556651     -5.449435      1.397138
  H      -5.128843     -7.174616      1.588227
  H      -2.852176     -3.226796      0.321464
  H      -4.473376     -3.525993      0.942868
  H      -2.005813     -5.303619      1.281630
  H      -3.424360     -5.688812      0.268655
  C      -3.190195     -0.760909      1.688594
  C      -2.291117     -1.820922      2.354193
  C      -1.887098     -1.314343      3.742862
  C      -0.986523     -1.972465      1.515562
  C       0.048318     -2.917859      2.121278
  C       1.129044     -3.403844      1.151345
  C       0.608270     -4.406154      0.115750
  C       1.667021     -4.696862     -0.967652
  C       3.103942     -4.597916     -0.414184
  C       3.142961     -5.010196      1.058598
  C       2.304495     -4.045209      1.922120
  C      -7.067185     -3.242795      5.473537
  C      -7.163338     -4.457314      4.553439
  C      -7.839004     -5.574890      5.378252
  C      -8.079154     -4.090405      3.347734
  C      -7.548331     -2.949095      2.478919
  C      -8.193502     -2.811121      1.091183
  C      -9.720340     -2.677128      1.128434
  C     -10.271895     -2.240644     -0.244521
  C      -9.430495     -2.797908     -1.413603
  C      -8.791880     -4.134327     -1.031595
  C      -7.792352     -3.951777      0.127698
  C      -2.987946     -4.438216      7.134684
  C      -2.355160     -5.529582      6.271357
  C      -2.989853     -6.877742      6.671633
  C      -0.834171     -5.581718      6.574336
  C      -0.048574     -4.327037      6.194108
  C       1.470119     -4.528439      6.144394
  C       2.060899     -5.016455      7.475083
  C       3.579632     -5.202111      7.394771
  C       4.282747     -3.924192      6.928818
  C       3.699348     -3.426866      5.603539
  C       2.183272     -3.245114      5.698309
  H      -4.122893     -0.657258      2.262342
  H      -3.447325     -1.039465      0.655478
  H      -2.688701      0.218685      1.657005
  H      -1.160115     -0.494818      3.634184
  H      -1.422048     -2.111551      4.339009
  H      -2.748065     -0.939998      4.304014
  H      -1.236121     -2.297530      0.493615
  H      -0.548160     -0.966157      1.404267
  H      -0.473589     -3.795633      2.540510
  H       0.537718     -2.422593      2.975838
  H       1.513467     -2.524229      0.600587
  H      -0.321131     -4.046638     -0.351802
  H       0.343120     -5.337661      0.647412
  H       1.496409     -5.702736     -1.383706
  H       1.546627     -3.991223     -1.805035
  H       3.469679     -3.561366     -0.503656
  H       3.786754     -5.217806     -1.014915
  H       2.747088     -6.035938      1.149797
  H       4.178979     -5.049667      1.428276
  H       1.900081     -4.586568      2.794546
  H       2.942408     -3.244487      2.329793
  H      -6.426943     -3.454706      6.340209
  H      -6.655145     -2.374808      4.949786
  H      -8.075081     -2.990446      5.835839
  H      -8.786973     -5.208028      5.798400
  H      -7.186143     -5.874735      6.211875
  H      -8.068777     -6.468746      4.783101
  H      -9.076379     -3.835226      3.742823
  H      -8.228898     -4.991738      2.731754
  H      -7.676155     -1.993076      3.012337
  H      -6.459054     -3.084394      2.353203
  H      -7.801800     -1.868890      0.665598
  H     -10.022869     -1.957371      1.905956
  H     -10.159632     -3.645367      1.421307
  H     -10.294192     -1.140782     -0.302822
  H     -11.316420     -2.576773     -0.342988
  H     -10.054182     -2.903526     -2.314231
  H      -8.631155     -2.084387     -1.675152
  H      -9.588509     -4.836134     -0.731567
  H      -8.290268     -4.592741     -1.897583
  H      -6.786177     -3.738125     -0.270269
  H      -7.707455     -4.899466      0.683708
  H      -2.801390     -4.654986      8.196824
  H      -2.556409     -3.457493      6.897201
  H      -4.073836     -4.394722      6.967809
  H      -2.578936     -7.711664      6.083393
  H      -2.806052     -7.097982      7.734404
  H      -4.076248     -6.838969      6.503512
  H      -0.723688     -5.791476      7.650299
  H      -0.390343     -6.450619      6.060091
  H      -0.273145     -3.509118      6.900567
  H      -0.389903     -3.978557      5.204677
  H       1.679435     -5.309042      5.384718
  H       1.820839     -4.274152      8.259555
  H       1.583778     -5.960388      7.780913
  H       3.976358     -5.524969      8.370539
  H       3.802521     -6.014944      6.680353
  H       5.366649     -4.096686      6.832373
  H       4.156301     -3.139854      7.696835
  H       4.180368     -2.482593      5.302064
  H       3.925419     -4.161562      4.809853
  H       1.776573     -2.912467      4.730829
  H       1.956093     -2.445443      6.427458
  N      -4.324483     -2.577891      4.998021
  N      -4.297900     -1.682319      5.989812
  H      -5.088683     -1.033261      5.986461
  H      -4.131868     -2.074296      6.925392
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418751768470
  N      -3.005988     -3.116082      2.456908
  C      -3.397962     -3.682499      1.169493
  C      -3.089904     -5.168172      1.189340
  N      -3.738994     -5.757734      2.379507
  C      -5.115483     -6.186719      2.090959
  C      -5.918479     -6.199986      3.374203
  N      -5.826484     -4.909477      4.071616
  Mo     -3.975519     -4.042885      4.012474
  N      -2.625530     -5.274654      4.839623
  C      -1.924704     -6.185446      3.929907
  C      -2.924990     -6.828571      2.985986
  H      -1.387251     -6.982609      4.465327
  H      -1.162130     -5.636618      3.343631
  H      -3.590660     -7.483864      3.564839
  H      -2.434393     -7.438594      2.204367
  H      -6.955195     -6.445510      3.098195
  H      -5.578749     -7.028315      4.027504
  H      -5.555102     -5.449712      1.404396
  H      -5.127030     -7.175551      1.591102
  H      -2.855866     -3.225265      0.326545
  H      -4.475572     -3.527531      0.951312
  H      -2.004587     -5.301914      1.283950
  H      -3.423532     -5.688203      0.271738
  C      -3.190005     -0.762419      1.694613
  C      -2.290453     -1.822855      2.359369
  C      -1.884870     -1.317087      3.747687
  C      -0.987150     -1.974843      1.519359
  C       0.047531     -2.921786      2.123397
  C       1.125148     -3.410676      1.151319
  C       0.600230     -4.414283      0.119210
  C       1.655269     -4.707788     -0.967051
  C       3.093979     -4.609565     -0.418015
  C       3.137062     -5.019078      1.055459
  C       2.302377     -4.051610      1.919814
  C      -7.068339     -3.242230      5.471166
  C      -7.163403     -4.458687      4.553320
  C      -7.841151     -5.574261      5.378757
  C      -8.075972     -4.092366      3.344555
  C      -7.542526     -2.949827      2.478416
  C      -8.185564     -2.808055      1.090378
  C      -9.712746     -2.677921      1.124910
  C     -10.262531     -2.238145     -0.247770
  C      -9.416100     -2.787445     -1.416904
  C      -8.774401     -4.123697     -1.039522
  C      -7.779495     -3.944175      0.124390
  C      -2.994865     -4.447388      7.140805
  C      -2.356793     -5.535067      6.276179
  C      -2.987280     -6.886283      6.672013
  C      -0.836081     -5.581716      6.581125
  C      -0.056615     -4.321715      6.205144
  C       1.462085     -4.517983      6.142859
  C       2.063722     -5.015803      7.465034
  C       3.582269     -5.196524      7.372138
  C       4.278684     -3.912719      6.912187
  C       3.684127     -3.405236      5.595819
  C       2.168234     -3.228854      5.702836
  H      -4.121809     -0.657196      2.269485
  H      -3.448980     -1.041849      0.662332
  H      -2.687473      0.216598      1.661225
  H      -1.159450     -0.496267      3.638561
  H      -1.417739     -2.113916      4.342531
  H      -2.745719     -0.944419      4.310063
  H      -1.238008     -2.298818      0.497328
  H      -0.547455     -0.969094      1.408322
  H      -0.475155     -3.798352      2.544496
  H       0.540110     -2.426305      2.975899
  H       1.508624     -2.532296      0.597966
  H      -0.330590     -4.054968     -0.345583
  H       0.336377     -5.344751      0.653344
  H       1.482363     -5.714163     -1.380864
  H       1.533064     -4.003260     -1.805077
  H       3.460676     -3.573657     -0.510522
  H       3.774184     -5.231573     -1.019456
  H       2.740381     -6.044200      1.149737
  H       4.174202     -5.058762      1.421870
  H       1.900361     -4.590893      2.794537
  H       2.942387     -3.250657      2.323717
  H      -6.435566     -3.455171      6.343058
  H      -6.647857     -2.378094      4.947953
  H      -8.077689     -2.984012      5.825045
  H      -8.789230     -5.205994      5.797398
  H      -7.189346     -5.873776      6.213251
  H      -8.071036     -6.468531      4.784342
  H      -9.074390     -3.837599      3.736761
  H      -8.223027     -4.993234      2.726956
  H      -7.669601     -1.994590      3.013347
  H      -6.453309     -3.087296      2.353771
  H      -7.794960     -1.863506      0.668899
  H     -10.018797     -1.961821      1.904365
  H     -10.149815     -3.648504      1.413270
  H     -10.288968     -1.138188     -0.301802
  H     -11.305387     -2.578140     -0.350263
  H     -10.036829     -2.890963     -2.319783
  H      -8.618286     -2.070204     -1.672834
  H      -9.569778     -4.829670     -0.746151
  H      -8.268240     -4.575739     -1.906189
  H      -6.771971     -3.727227     -0.268577
  H      -7.695607     -4.893924      0.677209
  H      -2.809540     -4.666006      8.202730
  H      -2.566614     -3.464865      6.905427
  H      -4.080559     -4.407752      6.971804
  H      -2.573119     -7.716519      6.080956
  H      -2.803386     -7.109527      7.734118
  H      -4.073630     -6.850396      6.503257
  H      -0.726663     -5.793523      7.656821
  H      -0.386771     -6.447078      6.065684
  H      -0.278507     -3.509754      6.919218
  H      -0.406476     -3.967212      5.220912
  H       1.668102     -5.291341      5.374930
  H       1.827130     -4.280956      8.257511
  H       1.591308     -5.963697      7.765814
  H       3.986797     -5.526618      8.342228
  H       3.801951     -6.002547      6.649039
  H       5.362157     -4.081844      6.805765
  H       4.156360     -3.135762      7.688277
  H       4.159924     -2.456681      5.299566
  H       3.906890     -4.131943      4.793926
  H       1.754592     -2.888818      4.740865
  H       1.943993     -2.435912      6.440205
  N      -4.324343     -2.582559      5.005060
  N      -4.299157     -1.685550      5.994421
  H      -5.086828     -1.032675      5.987268
  H      -4.134159     -2.073664      6.931798
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418757431485
  N      -3.002897     -3.113370      2.462274
  C      -3.396952     -3.680218      1.175604
  C      -3.089185     -5.165931      1.195575
  N      -3.737552     -5.753939      2.387058
  C      -5.114656     -6.182873      2.100529
  C      -5.915800     -6.195383      3.385003
  N      -5.827356     -4.902639      4.079234
  Mo     -3.975269     -4.036491      4.019457
  N      -2.627264     -5.269128      4.849091
  C      -1.924619     -6.179483      3.940126
  C      -2.922987     -6.823759      2.994811
  H      -1.386792     -6.976037      4.476305
  H      -1.161954     -5.629485      3.355181
  H      -3.588279     -7.479948      3.573083
  H      -2.430565     -7.433263      2.214002
  H      -6.952102     -6.445396      3.111878
  H      -5.571327     -7.020240      4.040203
  H      -5.555224     -5.444807      1.415770
  H      -5.127491     -7.171349      1.600129
  H      -2.857142     -3.222430      0.331545
  H      -4.475273     -3.525886      0.960984
  H      -2.003774     -5.299723      1.289379
  H      -3.424020     -5.686485      0.278757
  C      -3.196131     -0.760849      1.698079
  C      -2.292029     -1.817941      2.362608
  C      -1.887040     -1.310025      3.750357
  C      -0.989434     -1.965470      1.520568
  C       0.052176     -2.905303      2.124462
  C       1.127884     -3.392864      1.149202
  C       0.603393     -4.405086      0.125420
  C       1.653871     -4.697107     -0.965786
  C       3.095121     -4.586977     -0.425468
  C       3.149302     -4.988817      1.049826
  C       2.313550     -4.022297      1.914326
  C      -7.075140     -3.229115      5.465463
  C      -7.166145     -4.450944      4.553879
  C      -7.845052     -5.562402      5.383759
  C      -8.075982     -4.092343      3.340330
  C      -7.542773     -2.952260      2.470326
  C      -8.185981     -2.816900      1.081758
  C      -9.713557     -2.691084      1.115142
  C     -10.264036     -2.258548     -0.259712
  C      -9.413878     -2.807822     -1.426090
  C      -8.768249     -4.141091     -1.044668
  C      -7.776472     -3.956040      0.121350
  C      -2.997077     -4.435967      7.147571
  C      -2.363167     -5.529430      6.286565
  C      -3.001600     -6.876579      6.682871
  C      -0.843469     -5.583196      6.595998
  C      -0.056846     -4.328654      6.215366
  C       1.459682     -4.536068      6.142622
  C       2.066335     -5.038414      7.460820
  C       3.582716     -5.231139      7.357712
  C       4.286164     -3.952729      6.893162
  C       3.686636     -3.440339      5.581028
  C       2.172739     -3.252269      5.697901
  H      -4.128035     -0.658274      2.273236
  H      -3.454913     -1.042464      0.666411
  H      -2.696840      0.219795      1.663299
  H      -1.165507     -0.485882      3.640531
  H      -1.415774     -2.104743      4.344659
  H      -2.749254     -0.941228      4.313363
  H      -1.240469     -2.293731      0.499882
  H      -0.554970     -0.957826      1.406348
  H      -0.465321     -3.782362      2.551201
  H       0.546611     -2.403374      2.971939
  H       1.502539     -2.514833      0.589275
  H      -0.332801     -4.054161     -0.334981
  H       0.349446     -5.334734      0.665761
  H       1.485191     -5.706716     -1.373403
  H       1.522272     -3.997337     -1.806369
  H       3.454660     -3.549248     -0.525237
  H       3.775749     -5.208060     -1.027377
  H       2.759697     -6.015951      1.151387
  H       4.188889     -5.019670      1.410086
  H       1.920391     -4.559894      2.793956
  H       2.950946     -3.215149      2.309954
  H      -6.449305     -3.439231      6.343130
  H      -6.648405     -2.369816      4.939639
  H      -8.086465     -2.966270      5.810089
  H      -8.793742     -5.191996      5.799087
  H      -7.194164     -5.857498      6.220524
  H      -8.073958     -6.459896      4.793740
  H      -9.076098     -3.838188      3.728479
  H      -8.217984     -4.996074      2.725508
  H      -7.670300     -1.994922      3.001278
  H      -6.453578     -3.091059      2.346338
  H      -7.797700     -1.872980      0.656662
  H     -10.022087     -1.972811      1.891591
  H     -10.147330     -3.662109      1.406927
  H     -10.295597     -1.158936     -0.317564
  H     -11.305019     -2.604245     -0.362153
  H     -10.032913     -2.916039     -2.329579
  H      -8.618149     -2.088439     -1.682537
  H      -9.561819     -4.849270     -0.751821
  H      -8.258461     -4.592549     -1.909518
  H      -6.768035     -3.739442     -0.269482
  H      -7.693799     -4.903652      0.678221
  H      -2.815015     -4.653099      8.210332
  H      -2.563542     -3.456624      6.909224
  H      -4.082309     -4.391742      6.976136
  H      -2.590851     -7.709058      6.092622
  H      -2.820315     -7.100060      7.745355
  H      -4.087493     -6.834909      6.512585
  H      -0.738675     -5.789514      7.673266
  H      -0.396820     -6.453598      6.086747
  H      -0.268134     -3.515130      6.930830
  H      -0.411125     -3.972577      5.233347
  H       1.654101     -5.310857      5.373143
  H       1.840989     -4.301431      8.254563
  H       1.588518     -5.982686      7.764495
  H       3.990910     -5.564052      8.325308
  H       3.791074     -6.038963      6.633210
  H       5.367391     -4.130840      6.778838
  H       4.175427     -3.175197      7.670392
  H       4.167377     -2.495093      5.282116
  H       3.898291     -4.168456      4.777508
  H       1.756619     -2.908923      4.738180
  H       1.959187     -2.457164      6.436147
  N      -4.325619     -2.574538      5.009385
  N      -4.299890     -1.673989      5.995097
  H      -5.086827     -1.019617      5.984669
  H      -4.137518     -2.058468      6.934757
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418764563240
  N      -3.000020     -3.110804      2.460241
  C      -3.394884     -3.675904      1.172891
  C      -3.087040     -5.161738      1.190889
  N      -3.734945     -5.751180      2.381865
  C      -5.111851     -6.180522      2.095263
  C      -5.913403     -6.194348      3.379534
  N      -5.825290     -4.902606      4.075418
  Mo     -3.973698     -4.035333      4.015953
  N      -2.624641     -5.267958      4.844212
  C      -1.921812     -6.177027      3.934392
  C      -2.919994     -6.821070      2.988886
  H      -1.383476     -6.973705      4.469831
  H      -1.159877     -5.625775      3.349568
  H      -3.585011     -7.477898      3.566782
  H      -2.427527     -7.429798      2.207487
  H      -6.949763     -6.443500      3.105643
  H      -5.569681     -7.020250      4.033829
  H      -5.552761     -5.442501      1.410576
  H      -5.123996     -7.168755      1.594333
  H      -2.855295     -3.216906      0.329412
  H      -4.473184     -3.521285      0.958596
  H      -2.001598     -5.295512      1.284386
  H      -3.422016     -5.681436      0.273661
  C      -3.189440     -0.755922      1.700332
  C      -2.287441     -1.816100      2.362827
  C      -1.881227     -1.311364      3.751292
  C      -0.984857     -1.965246      1.520993
  C       0.052971     -2.909480      2.124436
  C       1.128154     -3.399875      1.150111
  C       0.600853     -4.406342      0.122103
  C       1.652529     -4.700910     -0.967238
  C       3.093015     -4.600162     -0.423030
  C       3.141402     -5.006281      1.051251
  C       2.308578     -4.037739      1.916343
  C      -7.071595     -3.231392      5.465239
  C      -7.163509     -4.451790      4.551943
  C      -7.841383     -5.564552      5.381344
  C      -8.075002     -4.092568      3.340212
  C      -7.544431     -2.951460      2.470178
  C      -8.190527     -2.816537      1.082597
  C      -9.717926     -2.689383      1.118949
  C     -10.270886     -2.257883     -0.255218
  C      -9.423610     -2.808887     -1.422851
  C      -8.778371     -4.142384     -1.041604
  C      -7.784067     -3.957106      0.122148
  C      -2.996709     -4.438959      7.143990
  C      -2.361006     -5.529879      6.281388
  C      -2.997591     -6.878601      6.675274
  C      -0.841265     -5.582360      6.591563
  C      -0.056196     -4.325588      6.215285
  C       1.460929     -4.529646      6.144916
  C       2.065731     -5.034979      7.462753
  C       3.582848     -5.223519      7.362992
  C       4.284151     -3.941868      6.904320
  C       3.686851     -3.426921      5.592185
  C       2.172184     -3.242990      5.705622
  H      -4.122298     -0.654839      2.274199
  H      -3.446792     -1.033638      0.667194
  H      -2.689563      0.224526      1.669755
  H      -1.157083     -0.489358      3.642858
  H      -1.412486     -2.108534      4.344448
  H      -2.742221     -0.940758      4.314931
  H      -1.236242     -2.291267      0.499748
  H      -0.547616     -0.958576      1.408658
  H      -0.468411     -3.785244      2.549118
  H       0.548230     -2.410862      2.973371
  H       1.508856     -2.522372      0.593429
  H      -0.332213     -4.049053     -0.339730
  H       0.340248     -5.336095      0.659114
  H       1.479366     -5.708340     -1.378358
  H       1.526946     -3.997995     -1.806115
  H       3.458405     -3.564118     -0.519115
  H       3.771801     -5.223164     -1.025044
  H       2.746117     -6.031614      1.149111
  H       4.179886     -5.043819      1.414061
  H       1.910490     -4.575768      2.793527
  H       2.949230     -3.235119      2.315953
  H      -6.442208     -3.442194      6.340243
  H      -6.648315     -2.370133      4.939839
  H      -8.082138     -2.971046      5.813983
  H      -8.789080     -5.194320      5.799072
  H      -7.189065     -5.860919      6.216569
  H      -8.072058     -6.461316      4.790868
  H      -9.074975     -3.839950      3.729854
  H      -8.217103     -4.995893      2.725052
  H      -7.671689     -1.994656      3.002089
  H      -6.455331     -3.088921      2.344095
  H      -7.802620     -1.873231      0.655864
  H     -10.024342     -1.970037      1.895257
  H     -10.152007     -3.659640      1.412776
  H     -10.301904     -1.158314     -0.314167
  H     -11.312341     -2.602911     -0.355132
  H     -10.044655     -2.917208     -2.324959
  H      -8.627788     -2.090453     -1.681627
  H      -9.572004     -4.849464     -0.746265
  H      -8.270923     -4.595266     -1.907075
  H      -6.776190     -3.742288     -0.270832
  H      -7.701462     -4.904088      0.679922
  H      -2.813923     -4.657219      8.206391
  H      -2.564977     -3.458470      6.906966
  H      -4.082088     -4.396005      6.973121
  H      -2.584744     -7.709715      6.084515
  H      -2.816933     -7.103053      7.737654
  H      -4.083432     -6.838867      6.504098
  H      -0.736431     -5.792022      7.668172
  H      -0.393559     -6.450696      6.079763
  H      -0.270535     -3.514079      6.932152
  H      -0.409428     -3.967815      5.233473
  H       1.658297     -5.301544      5.373267
  H       1.836661     -4.301176      8.258393
  H       1.589444     -5.981353      7.762284
  H       3.989404     -5.558436      8.330601
  H       3.795378     -6.028667      6.636726
  H       5.366216     -4.116553      6.792710
  H       4.168816     -3.166977      7.683513
  H       4.166056     -2.479644      5.297311
  H       3.902025     -4.151981      4.786837
  H       1.757458     -2.897841      4.745928
  H       1.954420     -2.450382      6.445344
  N      -4.324104     -2.574733      5.007075
  N      -4.298446     -1.675686      5.994437
  H      -5.087407     -1.023827      5.986938
  H      -4.135628     -2.062698      6.932961
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418766484028
  N      -3.001276     -3.115461      2.459221
  C      -3.396667     -3.681762      1.172397
  C      -3.087758     -5.167420      1.191348
  N      -3.734988     -5.756494      2.382690
  C      -5.111593     -6.187133      2.096707
  C      -5.913387     -6.200258      3.380849
  N      -5.826253     -4.908142      4.075925
  Mo     -3.975469     -4.039201      4.015421
  N      -2.625150     -5.269717      4.844301
  C      -1.921353     -6.178665      3.935373
  C      -2.919136     -6.824891      2.990914
  H      -1.381811     -6.973920      4.471583
  H      -1.160533     -5.626898      3.349514
  H      -3.583483     -7.481681      3.569644
  H      -2.426242     -7.434041      2.210081
  H      -6.949648     -6.450050      3.106864
  H      -5.569652     -7.025703      4.035732
  H      -5.553163     -5.450568      1.410784
  H      -5.122932     -7.176067      1.597066
  H      -2.857754     -3.222964      0.328391
  H      -4.475151     -3.528105      0.958157
  H      -2.002219     -5.300266      1.284841
  H      -3.422434     -5.688094      0.274564
  C      -3.192352     -0.760999      1.697761
  C      -2.289477     -1.820426      2.360266
  C      -1.882534     -1.314159      3.747945
  C      -0.987361     -1.969732      1.517576
  C       0.051787     -2.911960      2.121798
  C       1.126448     -3.403363      1.147449
  C       0.599149     -4.411395      0.120965
  C       1.650461     -4.706951     -0.968394
  C       3.091142     -4.605087     -0.424942
  C       3.140298     -5.009106      1.049850
  C       2.307425     -4.039732      1.913957
  C      -7.073019     -3.240762      5.469960
  C      -7.164402     -4.458310      4.552906
  C      -7.843237     -5.573712      5.378271
  C      -8.074359     -4.095375      3.341575
  C      -7.543192     -2.950280      2.477300
  C      -8.186157     -2.809995      1.088608
  C      -9.713814     -2.684947      1.121740
  C     -10.263914     -2.247754     -0.251754
  C      -9.412827     -2.791753     -1.419840
  C      -8.766848     -4.126316     -1.043581
  C      -7.775803     -3.945534      0.123606
  C      -2.998204     -4.439698      7.143626
  C      -2.361335     -5.530184      6.281676
  C      -2.996409     -6.879480      6.676380
  C      -0.841623     -5.580667      6.592045
  C      -0.058183     -4.323431      6.214146
  C       1.459302     -4.525253      6.144370
  C       2.064443     -5.026909      7.463404
  C       3.581983     -5.212658      7.365119
  C       4.280941     -3.930599      6.904122
  C       3.683607     -3.419794      5.590431
  C       2.168523     -3.238429      5.702447
  H      -4.125777     -0.661721      2.271130
  H      -3.448761     -1.038241      0.664187
  H      -2.693924      0.220181      1.668134
  H      -1.158328     -0.492359      3.638309
  H      -1.413551     -2.110773      4.341772
  H      -2.743134     -0.942829      4.311684
  H      -1.239438     -2.297849      0.497217
  H      -0.551308     -0.962789      1.402974
  H      -0.468525     -3.787221      2.548699
  H       0.547598     -2.411372      2.969288
  H       1.506741     -2.526548      0.589393
  H      -0.334239     -4.055182     -0.341070
  H       0.338955     -5.340519      0.659276
  H       1.477371     -5.714865     -1.378379
  H       1.524377     -4.005054     -1.808059
  H       3.456191     -3.569060     -0.522700
  H       3.769878     -5.228648     -1.026454
  H       2.745495     -6.034478      1.149399
  H       4.178942     -5.045865      1.412324
  H       1.910084     -4.576745      2.792143
  H       2.947887     -3.236305      2.312280
  H      -6.443116     -3.454113      6.343950
  H      -6.650514     -2.377282      4.947420
  H      -8.083593     -2.982269      5.820020
  H      -8.790727     -5.204341      5.797249
  H      -7.191217     -5.873387      6.212583
  H      -8.074565     -6.468338      4.784731
  H      -9.075373     -3.845457      3.730370
  H      -8.214529     -4.996444      2.722849
  H      -7.672511     -1.996020      3.013245
  H      -6.453620     -3.085667      2.353054
  H      -7.798618     -1.864198      0.667137
  H     -10.023143     -1.969607      1.900615
  H     -10.147564     -3.657031      1.410011
  H     -10.296694     -1.147963     -0.305585
  H     -11.304567     -2.593969     -0.355959
  H     -10.031390     -2.896214     -2.324126
  H      -8.617253     -2.071031     -1.672945
  H      -9.560337     -4.835845     -0.753707
  H      -8.256668     -4.574304     -1.909985
  H      -6.767097     -3.727871     -0.265592
  H      -7.693681     -4.894943      0.677149
  H      -2.814748     -4.657135      8.206087
  H      -2.567510     -3.458829      6.906058
  H      -4.083692     -4.397796      6.973178
  H      -2.582259     -7.710668      6.086587
  H      -2.815974     -7.102898      7.739041
  H      -4.082245     -6.841362      6.504733
  H      -0.736314     -5.789165      7.668819
  H      -0.393241     -6.449151      6.081089
  H      -0.273960     -3.511075      6.929650
  H      -0.411837     -3.967595      5.231715
  H       1.657826     -5.298340      5.374184
  H       1.833582     -4.291949      8.257486
  H       1.589693     -5.973508      7.764675
  H       3.988557     -5.544580      8.333773
  H       3.796874     -6.019152      6.641039
  H       5.363505     -4.103103      6.793962
  H       4.163097     -3.154137      7.681393
  H       4.161271     -2.472358      5.293594
  H       3.900359     -4.146260      4.786763
  H       1.753527     -2.896342      4.741709
  H       1.948491     -2.444285      6.439878
  N      -4.326608     -2.577662      5.005143
  N      -4.301404     -1.677500      5.991506
  H      -5.091268     -1.026897      5.984035
  H      -4.137507     -2.063641      6.930179
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418768810589
  N      -2.999859     -3.112341      2.462309
  C      -3.395730     -3.677776      1.175214
  C      -3.086798     -5.163460      1.193134
  N      -3.733604     -5.753458      2.384149
  C      -5.110231     -6.184161      2.098608
  C      -5.911511     -6.197905      3.383082
  N      -5.825408     -4.905501      4.077807
  Mo     -3.974943     -4.036358      4.017948
  N      -2.625140     -5.267383      4.846664
  C      -1.920281     -6.174949      3.937246
  C      -2.917203     -6.821553      2.992034
  H      -1.379827     -6.969908      4.472947
  H      -1.160253     -5.621830      3.351686
  H      -3.581143     -7.479415      3.569989
  H      -2.423381     -7.429743      2.211024
  H      -6.947605     -6.448864      3.109658
  H      -5.566659     -7.022832      4.038003
  H      -5.552218     -5.447293      1.413272
  H      -5.121735     -7.172864      1.598481
  H      -2.857173     -3.218286      0.331345
  H      -4.474290     -3.524117      0.961357
  H      -2.001217     -5.296200      1.286363
  H      -3.421580     -5.683545      0.276052
  C      -3.191318     -0.757125      1.703316
  C      -2.288122     -1.817273      2.364085
  C      -1.880320     -1.312371      3.752073
  C      -0.986659     -1.965954      1.520186
  C       0.053404     -2.907946      2.123234
  C       1.126293     -3.400285      1.147412
  C       0.597156     -4.408763      0.122344
  C       1.646637     -4.705083     -0.968530
  C       3.088209     -4.603492     -0.427341
  C       3.139539     -5.006639      1.047601
  C       2.308249     -4.036574      1.912453
  C      -7.073375     -3.235712      5.467496
  C      -7.163974     -4.455196      4.552935
  C      -7.842865     -5.569132      5.380315
  C      -8.073338     -4.095343      3.340268
  C      -7.541450     -2.953044      2.472838
  C      -8.184961     -2.815471      1.084114
  C      -9.712453     -2.688473      1.117647
  C     -10.262594     -2.253543     -0.256579
  C      -9.412047     -2.800183     -1.423760
  C      -8.767788     -4.135012     -1.045499
  C      -7.776679     -3.953904      0.121626
  C      -3.000403     -4.439639      7.146410
  C      -2.363250     -5.529616      6.284016
  C      -2.999446     -6.879075      6.676308
  C      -0.843918     -5.581191      6.596005
  C      -0.059636     -4.324237      6.218854
  C       1.457354     -4.527921      6.144643
  C       2.065262     -5.032338      7.461329
  C       3.582244     -5.220215      7.358838
  C       4.281826     -3.938573      6.897628
  C       3.681709     -3.425056      5.586294
  C       2.167204     -3.241575      5.702541
  H      -4.124493     -0.658796      2.277253
  H      -3.448157     -1.032937      0.669441
  H      -2.693068      0.224163      1.674822
  H      -1.156178     -0.490457      3.642857
  H      -1.410889     -2.109527      4.344833
  H      -2.740582     -0.941606      4.316746
  H      -1.239674     -2.294034      0.500052
  H      -0.551139     -0.958818      1.405270
  H      -0.466295     -3.782787      2.551728
  H       0.550964     -2.406705      2.969321
  H       1.506063     -2.523952      0.588255
  H      -0.336961     -4.052732     -0.338371
  H       0.337637     -5.337551      0.661548
  H       1.472523     -5.713050     -1.377940
  H       1.519525     -4.003415     -1.808232
  H       3.453488     -3.567662     -0.526320
  H       3.765780     -5.227630     -1.029567
  H       2.744633     -6.031849      1.148423
  H       4.178731     -5.043515      1.408489
  H       1.912168     -4.573044      2.791535
  H       2.949486     -3.233091      2.309436
  H      -6.444516     -3.447407      6.342648
  H      -6.649972     -2.373407      4.943679
  H      -8.084300     -2.976289      5.815823
  H      -8.790165     -5.198949      5.799018
  H      -7.190631     -5.867580      6.214906
  H      -8.074575     -6.464669      4.788316
  H      -9.074529     -3.844198      3.727832
  H      -8.213416     -4.998138      2.724064
  H      -7.669261     -1.997332      3.006546
  H      -6.452088     -3.089929      2.348339
  H      -7.796491     -1.871202      0.660097
  H     -10.020611     -1.971104      1.895115
  H     -10.147340     -3.659388      1.408164
  H     -10.294891     -1.153844     -0.312536
  H     -11.303433     -2.599452     -0.359954
  H     -10.030669     -2.905144     -2.327953
  H      -8.615586     -2.080791     -1.677829
  H      -9.562230     -4.843110     -0.754744
  H      -8.258075     -4.584853     -1.911206
  H      -6.767323     -3.739379     -0.267610
  H      -7.696910     -4.902266      0.677297
  H      -2.818368     -4.658393      8.208841
  H      -2.568464     -3.458869      6.910491
  H      -4.085636     -4.396396      6.974748
  H      -2.585258     -7.709636      6.085639
  H      -2.820059     -7.104229      7.738799
  H      -4.085114     -6.840101      6.503803
  H      -0.739688     -5.790026      7.672811
  H      -0.395655     -6.449899      6.085321
  H      -0.272578     -3.513015      6.936494
  H      -0.415438     -3.965998      5.238069
  H       1.652512     -5.300153      5.372732
  H       1.837632     -4.298115      8.257032
  H       1.589752     -5.978572      7.762567
  H       3.990894     -5.553942      8.326003
  H       3.794126     -6.026181      6.633293
  H       5.363833     -4.112508      6.784320
  H       4.167277     -3.162982      7.676271
  H       4.159995     -2.477952      5.289418
  H       3.895019     -4.150700      4.780948
  H       1.750238     -2.897652      4.743279
  H       1.950042     -2.447898      6.441334
  N      -4.326306     -2.575253      5.007974
  N      -4.300718     -1.674707      5.994049
  H      -5.091495     -1.025197      5.987606
  H      -4.135409     -2.060680      6.932552
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655504-LiBR/orca E -5948.418770137753
  N      -2.998260     -3.111246      2.462312
  C      -3.395402     -3.676205      1.175342
  C      -3.086767     -5.161940      1.192600
  N      -3.733030     -5.752227      2.383741
  C      -5.109830     -6.182807      2.098932
  C      -5.910560     -6.196556      3.383749
  N      -5.824651     -4.904030      4.078426
  Mo     -3.974307     -4.034844      4.018065
  N      -2.624675     -5.266127      4.846632
  C      -1.919393     -6.172846      3.936619
  C      -2.916156     -6.820037      2.991452
  H      -1.377826     -6.967415      4.471770
  H      -1.160488     -5.618624      3.350737
  H      -3.579662     -7.478335      3.569381
  H      -2.422035     -7.427910      2.210375
  H      -6.946638     -6.447929      3.110703
  H      -5.565209     -7.021306      4.038603
  H      -5.552051     -5.445946      1.413772
  H      -5.121794     -7.171531      1.598831
  H      -2.857660     -3.216448      0.331106
  H      -4.474146     -3.522359      0.962557
  H      -2.001140     -5.294765      1.285246
  H      -3.422085     -5.681652      0.275498
  C      -3.190883     -0.756170      1.703236
  C      -2.287151     -1.815973      2.363784
  C      -1.879372     -1.311013      3.751815
  C      -0.985711     -1.964153      1.519680
  C       0.055226     -2.904952      2.123157
  C       1.127431     -3.398589      1.147212
  C       0.597672     -4.408062      0.123486
  C       1.646548     -4.705446     -0.967664
  C       3.088427     -4.603789     -0.427213
  C       3.140328     -5.005457      1.048104
  C       2.309616     -4.034373      1.912379
  C      -7.072712     -3.233532      5.467149
  C      -7.163275     -4.453522      4.553161
  C      -7.841938     -5.566943      5.381472
  C      -8.072930     -4.094956      3.340240
  C      -7.542383     -2.952694      2.471946
  C      -8.186456     -2.816735      1.083440
  C      -9.714106     -2.691725      1.117422
  C     -10.265356     -2.258386     -0.256915
  C      -9.413867     -2.803721     -1.423970
  C      -8.767853     -4.137687     -1.045619
  C      -7.777133     -3.955330      0.121706
  C      -3.001673     -4.439717      7.146387
  C      -2.364253     -5.529595      6.283984
  C      -3.001336     -6.879043      6.674753
  C      -0.845199     -5.581893      6.597655
  C      -0.060252     -4.324967      6.221629
  C       1.456493     -4.529567      6.145431
  C       2.065318     -5.035866      7.460934
  C       3.582096     -5.224492      7.356970
  C       4.281883     -3.942671      6.896556
  C       3.680984     -3.427459      5.586259
  C       2.166683     -3.243204      5.703954
  H      -4.124422     -0.659179      2.276787
  H      -3.446975     -1.031381      0.669011
  H      -2.693498      0.225592      1.675776
  H      -1.155492     -0.488862      3.642620
  H      -1.409623     -2.108020      4.344517
  H      -2.739757     -0.940562      4.316547
  H      -1.238779     -2.293351      0.499933
  H      -0.551075     -0.956748      1.403838
  H      -0.463890     -3.779261      2.553506
  H       0.553661     -2.402151      2.967777
  H       1.507137     -2.522923      0.586968
  H      -0.336714     -4.052528     -0.337091
  H       0.338415     -5.336322      0.663719
  H       1.471965     -5.713645     -1.376302
  H       1.519226     -4.004304     -1.807776
  H       3.453978     -3.568176     -0.527438
  H       3.765518     -5.228756     -1.029120
  H       2.745242     -6.030477      1.150151
  H       4.179674     -5.042208      1.408560
  H       1.913854     -4.569996      2.792122
  H       2.951169     -3.230626      2.308355
  H      -6.443656     -3.444830      6.342271
  H      -6.649430     -2.371461      4.942915
  H      -8.083597     -2.974025      5.815517
  H      -8.788627     -5.196150      5.801007
  H      -7.189030     -5.865481      6.215502
  H      -8.074702     -6.462521      4.789975
  H      -9.074475     -3.844686      3.727456
  H      -8.211983     -4.998372      2.724580
  H      -7.670933     -1.996755      3.005094
  H      -6.452936     -3.088505      2.347101
  H      -7.799290     -1.872273      0.658645
  H     -10.022928     -1.974276      1.894551
  H     -10.147631     -3.663030      1.408682
  H     -10.300033     -1.158782     -0.313333
  H     -11.305457     -2.606592     -0.360045
  H     -10.032231     -2.909506     -2.328244
  H      -8.618383     -2.083192     -1.677898
  H      -9.561392     -4.846844     -0.755014
  H      -8.257398     -4.586754     -1.911290
  H      -6.767759     -3.740421     -0.267295
  H      -7.697012     -4.903322      0.678043
  H      -2.821146     -4.659346      8.208894
  H      -2.568329     -3.459250      6.911680
  H      -4.086625     -4.395154      6.973406
  H      -2.587023     -7.709291      6.083727
  H      -2.822842     -7.105151      7.737204
  H      -4.086858     -6.839485      6.501501
  H      -0.742230     -5.791091      7.674510
  H      -0.396686     -6.450632      6.087245
  H      -0.271873     -3.514668      6.940700
  H      -0.416961     -3.965110      5.241802
  H       1.650084     -5.301034      5.372367
  H       1.838864     -4.302392      8.257668
  H       1.589431     -5.982138      7.761493
  H       3.991351     -5.559354      8.323491
  H       3.793080     -6.029879      6.630520
  H       5.363738     -4.116898      6.782275
  H       4.168139     -3.167863      7.676096
  H       4.159555     -2.480313      5.289972
  H       3.893037     -4.152338      4.779887
  H       1.749163     -2.898207      4.745320
  H       1.950421     -2.449961      6.443486
  N      -4.325445     -2.573567      5.008045
  N      -4.299229     -1.672541      5.993514
  H      -5.089384     -1.022245      5.986764
  H      -4.133681     -2.057833      6.932246
