122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.779478573242
  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      -3.173315     -1.717757      5.800581
  H      -3.922417     -1.713451      6.501654
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.803458017106
  N      -3.330528     -3.160253      1.923106
  C      -3.624357     -3.961739      0.717266
  C      -3.220083     -5.420495      0.927374
  N      -3.726562     -5.897292      2.232042
  C      -5.161703     -6.259270      2.154564
  C      -5.800408     -6.040076      3.529080
  N      -5.469223     -4.690373      4.032571
  Mo     -3.529446     -4.215517      3.675608
  N      -2.277779     -5.563703      4.600248
  C      -1.727690     -6.405239      3.539938
  C      -2.890275     -7.017827      2.726532
  H      -1.077073     -7.216853      3.901020
  H      -1.107682     -5.789977      2.865613
  H      -3.492178     -7.632508      3.402044
  H      -2.536248     -7.652673      1.896263
  H      -6.881135     -6.213202      3.426467
  H      -5.427583     -6.811652      4.229955
  H      -5.643893     -5.576419      1.446734
  H      -5.301872     -7.294720      1.800383
  H      -3.078826     -3.611214     -0.171928
  H      -4.700667     -3.905460      0.458206
  H      -2.125624     -5.458821      0.956017
  H      -3.571205     -6.063047      0.100756
  C      -3.766641     -1.162563      0.487768
  C      -2.832477     -1.830880      1.526145
  C      -2.775771     -0.866616      2.715854
  C      -1.391771     -1.917845      0.921478
  C      -0.381562     -2.606696      1.843111
  C       0.851444     -3.165037      1.120582
  C       0.559464     -4.418832      0.293397
  C       1.761949     -4.772134     -0.598574
  C       3.094511     -4.416931      0.084629
  C       2.960676     -4.537353      1.602194
  C       1.957355     -3.501935      2.140771
  C      -6.294235     -2.719610      5.303365
  C      -6.657249     -4.039474      4.610757
  C      -7.324099     -4.934609      5.683011
  C      -7.718905     -3.714689      3.513189
  C      -7.206207     -2.740588      2.451057
  C      -8.044169     -2.676906      1.163647
  C      -9.524083     -2.391027      1.439352
  C     -10.261707     -2.034854      0.137454
  C      -9.702953     -2.820219     -1.063156
  C      -9.140077     -4.164360     -0.602991
  C      -7.916238     -3.949769      0.302898
  C      -3.082836     -5.378877      6.927593
  C      -2.173009     -6.142813      5.941472
  C      -2.648342     -7.618190      6.002126
  C      -0.701022     -6.103673      6.457483
  C      -0.061210     -4.716545      6.368079
  C       1.467993     -4.717683      6.489123
  C       1.944470     -5.267211      7.839320
  C       3.471208     -5.235400      7.945270
  C       4.000255     -3.814172      7.750735
  C       3.537926     -3.261006      6.402591
  C       2.011994     -3.294837      6.304740
  H      -4.789423     -1.148259      0.874934
  H      -3.768264     -1.684384     -0.472641
  H      -3.446180     -0.133444      0.307104
  H      -2.487511      0.129231      2.366762
  H      -2.039619     -1.204624      3.441160
  H      -3.761439     -0.803619      3.180375
  H      -1.442164     -2.461415     -0.029934
  H      -1.052233     -0.901161      0.690880
  H      -0.900255     -3.416866      2.378889
  H      -0.030232     -1.886934      2.592847
  H       1.219905     -2.386031      0.435886
  H      -0.329687     -4.277993     -0.331402
  H       0.348695     -5.247665      0.981970
  H       1.735640     -5.844165     -0.829476
  H       1.687528     -4.232751     -1.550612
  H       3.383232     -3.388455     -0.164073
  H       3.890213     -5.076315     -0.280870
  H       2.624544     -5.552360      1.847857
  H       3.937186     -4.394270      2.079192
  H       1.490172     -3.895498      3.052210
  H       2.485417     -2.580059      2.413276
  H      -5.833482     -2.918734      6.273718
  H      -5.601368     -2.162993      4.675453
  H      -7.197093     -2.125447      5.468370
  H      -8.074574     -4.359872      6.231816
  H      -6.570025     -5.291044      6.390790
  H      -7.820796     -5.804168      5.243976
  H      -8.603600     -3.300494      4.010270
  H      -8.028304     -4.650913      3.033342
  H      -7.175267     -1.731646      2.879975
  H      -6.173465     -3.022468      2.204426
  H      -7.654887     -1.830559      0.577393
  H      -9.618956     -1.565868      2.155224
  H      -9.980947     -3.276123      1.896590
  H     -10.168711     -0.959980     -0.058710
  H     -11.329864     -2.251960      0.259064
  H     -10.489825     -2.972645     -1.810825
  H      -8.899798     -2.250036     -1.546219
  H      -9.921516     -4.709910     -0.059783
  H      -8.858696     -4.775292     -1.469031
  H      -7.013665     -3.868886     -0.316428
  H      -7.791165     -4.828264      0.946850
  H      -3.342655     -6.019144      7.775360
  H      -2.588315     -4.491065      7.324566
  H      -3.998040     -5.090968      6.402961
  H      -2.090133     -8.271811      5.326528
  H      -2.513862     -8.001673      7.017247
  H      -3.712007     -7.677073      5.750700
  H      -0.689856     -6.463607      7.492624
  H      -0.104647     -6.804461      5.856995
  H      -0.466179     -4.069134      7.156118
  H      -0.338875     -4.286426      5.395430
  H       1.881541     -5.354319      5.690865
  H       1.510771     -4.660470      8.646060
  H       1.593903     -6.297640      7.969582
  H       3.784622     -5.623165      8.922796
  H       3.900771     -5.889367      7.174591
  H       5.096011     -3.809240      7.805313
  H       3.622232     -3.171784      8.557066
  H       3.898002     -2.232643      6.273620
  H       3.967746     -3.869159      5.595642
  H       1.693791     -2.900747      5.332234
  H       1.586772     -2.647232      7.083414
  N      -3.276762     -2.676054      5.038520
  N      -3.116899     -1.762346      5.856650
  H      -3.865178     -1.749132      6.569774
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.827816786334
  N      -3.330288     -3.169804      1.934486
  C      -3.619804     -3.968265      0.716930
  C      -3.215809     -5.422502      0.917776
  N      -3.731736     -5.915586      2.221530
  C      -5.173117     -6.280474      2.136978
  C      -5.809930     -6.075180      3.507772
  N      -5.482310     -4.720858      4.026734
  Mo     -3.548570     -4.228108      3.681019
  N      -2.295711     -5.571618      4.594609
  C      -1.737084     -6.421448      3.532636
  C      -2.887419     -7.040252      2.719036
  H      -1.086138     -7.233323      3.896861
  H      -1.113229     -5.805896      2.859328
  H      -3.492607     -7.660562      3.391836
  H      -2.529209     -7.671283      1.885727
  H      -6.891229     -6.246455      3.402983
  H      -5.438302     -6.852580      4.203837
  H      -5.652871     -5.591769      1.428117
  H      -5.306744     -7.314596      1.773570
  H      -3.065535     -3.611464     -0.164643
  H      -4.694104     -3.905597      0.450072
  H      -2.118167     -5.462090      0.956117
  H      -3.560801     -6.064170      0.086905
  C      -3.739653     -1.142595      0.524877
  C      -2.816402     -1.828003      1.561741
  C      -2.767720     -0.889243      2.775268
  C      -1.370794     -1.922716      0.969972
  C      -0.362653     -2.636190      1.879239
  C       0.867847     -3.193315      1.149357
  C       0.564141     -4.425718      0.289970
  C       1.770323     -4.778302     -0.606503
  C       3.110779     -4.455814      0.090466
  C       2.970367     -4.604433      1.608701
  C       1.971650     -3.566498      2.165354
  C      -6.294372     -2.752040      5.324287
  C      -6.672472     -4.063553      4.618347
  C      -7.335916     -4.969437      5.682710
  C      -7.726358     -3.722592      3.518788
  C      -7.212640     -2.736019      2.463399
  C      -8.049246     -2.657245      1.174123
  C      -9.533997     -2.371449      1.440226
  C     -10.265416     -2.004739      0.131772
  C      -9.697325     -2.781504     -1.077511
  C      -9.132269     -4.132328     -0.627292
  C      -7.914152     -3.923143      0.295717
  C      -3.089592     -5.340725      6.928500
  C      -2.187599     -6.131609      5.952337
  C      -2.664101     -7.603874      6.026400
  C      -0.712631     -6.078470      6.458411
  C      -0.074939     -4.688249      6.352627
  C       1.456037     -4.677039      6.466156
  C       1.953605     -5.218596      7.815924
  C       3.485093     -5.174136      7.911573
  C       4.006331     -3.748320      7.699719
  C       3.524150     -3.201706      6.351322
  C       1.993743     -3.250197      6.265917
  H      -4.773247     -1.126436      0.903104
  H      -3.736965     -1.650833     -0.449634
  H      -3.409687     -0.107576      0.362619
  H      -2.467155      0.115323      2.444226
  H      -2.044098     -1.239521      3.517279
  H      -3.759799     -0.824707      3.239027
  H      -1.419765     -2.450680      0.002821
  H      -1.023077     -0.899741      0.757294
  H      -0.883988     -3.458171      2.399241
  H      -0.007826     -1.934699      2.651905
  H       1.249432     -2.400684      0.479502
  H      -0.326399     -4.260329     -0.336057
  H       0.336611     -5.269720      0.963894
  H       1.730933     -5.849067     -0.863001
  H       1.705714     -4.216900     -1.552039
  H       3.416142     -3.421711     -0.138104
  H       3.903487     -5.118220     -0.289406
  H       2.620149     -5.625191      1.834326
  H       3.949658     -4.485139      2.097029
  H       1.492829     -3.974510      3.070214
  H       2.509385     -2.652298      2.463631
  H      -5.824144     -2.963574      6.295313
  H      -5.597952     -2.178542      4.705006
  H      -7.199428     -2.154318      5.501833
  H      -8.086760     -4.394942      6.243092
  H      -6.576059     -5.335499      6.388914
  H      -7.840819     -5.839111      5.238090
  H      -8.613847     -3.310900      4.023056
  H      -8.042299     -4.657938      3.028759
  H      -7.177432     -1.727145      2.905571
  H      -6.176311     -3.013541      2.210544
  H      -7.654768     -1.801818      0.596763
  H      -9.635891     -1.551032      2.168564
  H      -9.996853     -3.264533      1.889886
  H     -10.173086     -0.923031     -0.053949
  H     -11.339398     -2.222879      0.243704
  H     -10.480696     -2.925829     -1.836928
  H      -8.888714     -2.202036     -1.552561
  H      -9.919773     -4.689995     -0.093974
  H      -8.842908     -4.738028     -1.499958
  H      -7.001082     -3.833586     -0.315905
  H      -7.789787     -4.812643      0.933914
  H      -3.343584     -5.964855      7.797013
  H      -2.592797     -4.435730      7.300828
  H      -4.015773     -5.055423      6.412801
  H      -2.105149     -8.269878      5.353160
  H      -2.525095     -7.976140      7.050754
  H      -3.734718     -7.668850      5.777704
  H      -0.695325     -6.429935      7.501901
  H      -0.115064     -6.791491      5.862428
  H      -0.482418     -4.030562      7.138149
  H      -0.360435     -4.262476      5.377334
  H       1.868783     -5.319757      5.664508
  H       1.518601     -4.606967      8.626754
  H       1.607517     -6.254662      7.958340
  H       3.812230     -5.556949      8.892061
  H       3.914954     -5.834651      7.138532
  H       5.107375     -3.734343      7.746179
  H       3.630892     -3.099732      8.510247
  H       3.878082     -2.167450      6.210882
  H       3.953059     -3.812731      5.537663
  H       1.659831     -2.860168      5.291804
  H       1.566099     -2.598155      7.047755
  N      -3.310282     -2.800758      4.986059
  N      -3.137857     -1.920443      5.813780
  H      -3.881435     -1.907157      6.543235
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.842659942182
  N      -3.330797     -3.168363      1.950003
  C      -3.616612     -3.959034      0.726379
  C      -3.214995     -5.409948      0.915168
  N      -3.735904     -5.915079      2.212839
  C      -5.176392     -6.280651      2.123650
  C      -5.810755     -6.085482      3.490849
  N      -5.488279     -4.733763      4.022290
  Mo     -3.565674     -4.220722      3.690441
  N      -2.311464     -5.562835      4.581966
  C      -1.746475     -6.419485      3.523230
  C      -2.887147     -7.039862      2.709393
  H      -1.096711     -7.230793      3.891938
  H      -1.118346     -5.805236      2.852577
  H      -3.496057     -7.663684      3.377213
  H      -2.527051     -7.666355      1.873210
  H      -6.893086     -6.252415      3.386365
  H      -5.441320     -6.866439      4.183409
  H      -5.652581     -5.588088      1.414857
  H      -5.304441     -7.312931      1.752271
  H      -3.054812     -3.593407     -0.147280
  H      -4.688519     -3.887548      0.453921
  H      -2.116963     -5.453110      0.961750
  H      -3.555557     -6.049013      0.080183
  C      -3.713114     -1.124566      0.563464
  C      -2.802814     -1.822127      1.599563
  C      -2.759118     -0.903612      2.826813
  C      -1.357936     -1.926812      1.017357
  C      -0.357947     -2.660725      1.918113
  C       0.868630     -3.221255      1.185174
  C       0.554143     -4.434514      0.301342
  C       1.761989     -4.790409     -0.593776
  C       3.105051     -4.498724      0.115769
  C       2.954781     -4.667872      1.631711
  C       1.964403     -3.625841      2.199145
  C      -6.299921     -2.772304      5.339026
  C      -6.678612     -4.076353      4.622752
  C      -7.336030     -4.994146      5.676628
  C      -7.726439     -3.731397      3.522948
  C      -7.216080     -2.733874      2.475780
  C      -8.047870     -2.649848      1.184598
  C      -9.537050     -2.374144      1.438308
  C     -10.260633     -2.006235      0.124252
  C      -9.677092     -2.772646     -1.086763
  C      -9.103372     -4.122390     -0.641574
  C      -7.895914     -3.908800      0.296260
  C      -3.091330     -5.303389      6.920327
  C      -2.199224     -6.108590      5.949298
  C      -2.675508     -7.576098      6.028675
  C      -0.722208     -6.048367      6.444428
  C      -0.084964     -4.658744      6.330295
  C       1.445513     -4.643069      6.435501
  C       1.958405     -5.185494      7.779893
  C       3.491133     -5.136349      7.865281
  C       4.009680     -3.709752      7.645890
  C       3.512642     -3.161389      6.302625
  C       1.981259     -3.215667      6.228837
  H      -4.751959     -1.103678      0.931890
  H      -3.706639     -1.623203     -0.417643
  H      -3.375039     -0.088513      0.413184
  H      -2.447636      0.103653      2.508990
  H      -2.048783     -1.261458      3.580665
  H      -3.752939     -0.834258      3.289777
  H      -1.406890     -2.441254      0.041075
  H      -1.001217     -0.902618      0.817181
  H      -0.884675     -3.488742      2.425301
  H      -0.000563     -1.976553      2.707110
  H       1.264744     -2.422026      0.529002
  H      -0.332513     -4.247963     -0.326153
  H       0.308957     -5.286893      0.961327
  H       1.709509     -5.856979     -0.869453
  H       1.709864     -4.213555     -1.532055
  H       3.427193     -3.464592     -0.096141
  H       3.891999     -5.164687     -0.272634
  H       2.589732     -5.688606      1.840458
  H       3.932498     -4.571491      2.130322
  H       1.473479     -4.041700      3.095559
  H       2.510885     -2.722437      2.518178
  H      -5.823468     -2.990566      6.307738
  H      -5.607463     -2.179562      4.730758
  H      -7.209072     -2.181077      5.526091
  H      -8.090091     -4.427561      6.244308
  H      -6.573609     -5.363315      6.380549
  H      -7.839897     -5.863493      5.226637
  H      -8.618695     -3.328166      4.029294
  H      -8.040367     -4.666136      3.026935
  H      -7.184697     -1.727384      2.927295
  H      -6.176313     -3.000747      2.220891
  H      -7.654177     -1.787252      0.615214
  H      -9.652273     -1.559578      2.173117
  H      -9.998889     -3.273457      1.880824
  H     -10.175793     -0.921509     -0.054112
  H     -11.335370     -2.231475      0.225179
  H     -10.452662     -2.915857     -1.855755
  H      -8.868849     -2.182474     -1.552476
  H      -9.891193     -4.692767     -0.119105
  H      -8.801821     -4.721997     -1.515495
  H      -6.975462     -3.807291     -0.304630
  H      -7.768032     -4.802651      0.930018
  H      -3.336275     -5.917366      7.800570
  H      -2.594432     -4.389379      7.273459
  H      -4.026478     -5.018891      6.417779
  H      -2.118063     -8.245975      5.355692
  H      -2.532169     -7.944043      7.055826
  H      -3.748258     -7.645298      5.783733
  H      -0.698017     -6.396613      7.490652
  H      -0.127450     -6.767971      5.850404
  H      -0.491045     -3.996761      7.115085
  H      -0.377036     -4.231708      5.356728
  H       1.853891     -5.286806      5.629707
  H       1.526189     -4.574201      8.595119
  H       1.613475     -6.222590      7.927347
  H       3.828270     -5.519981      8.843161
  H       3.917026     -5.798320      7.088893
  H       5.112038     -3.692374      7.684608
  H       3.640607     -3.060289      8.460970
  H       3.864084     -2.125828      6.157699
  H       3.936427     -3.770484      5.482421
  H       1.635731     -2.823827      5.258389
  H       1.555496     -2.564059      7.014623
  N      -3.340247     -2.912799      4.923981
  N      -3.138778     -2.058367      5.777506
  H      -3.866394     -2.039124      6.521453
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.847936632909
  N      -3.326709     -3.185771      1.993070
  C      -3.598553     -3.958504      0.761246
  C      -3.202626     -5.411641      0.932644
  N      -3.743905     -5.934635      2.209806
  C      -5.178367     -6.293053      2.095095
  C      -5.830647     -6.112545      3.452540
  N      -5.519555     -4.772827      4.005518
  Mo     -3.603383     -4.240815      3.715325
  N      -2.350255     -5.583434      4.589972
  C      -1.778420     -6.447130      3.542435
  C      -2.905466     -7.060606      2.712220
  H      -1.134940     -7.256651      3.923836
  H      -1.137860     -5.838552      2.879117
  H      -3.526639     -7.688310      3.364522
  H      -2.536100     -7.679211      1.874319
  H      -6.912305     -6.270213      3.331530
  H      -5.477413     -6.902396      4.142768
  H      -5.640066     -5.592710      1.384911
  H      -5.299609     -7.320979      1.709331
  H      -3.021698     -3.578490     -0.096190
  H      -4.665268     -3.876191      0.473363
  H      -2.106281     -5.462319      0.997197
  H      -3.531781     -6.038714      0.083930
  C      -3.669025     -1.114240      0.650077
  C      -2.778362     -1.840234      1.681641
  C      -2.741739     -0.958955      2.933254
  C      -1.331626     -1.955411      1.112336
  C      -0.351517     -2.725625      2.002272
  C       0.878082     -3.280705      1.271268
  C       0.560725     -4.448322      0.329342
  C       1.780801     -4.795126     -0.550920
  C       3.113754     -4.561638      0.196536
  C       2.929040     -4.783197      1.700837
  C       1.945808     -3.746729      2.287933
  C      -6.324711     -2.834186      5.348645
  C      -6.709305     -4.120288      4.607802
  C      -7.374914     -5.057446      5.637506
  C      -7.743429     -3.756215      3.503206
  C      -7.226756     -2.736232      2.482700
  C      -8.044652     -2.626275      1.185617
  C      -9.536878     -2.356862      1.421686
  C     -10.242701     -1.966545      0.105259
  C      -9.640822     -2.704302     -1.113812
  C      -9.064816     -4.059573     -0.692603
  C      -7.875353     -3.862858      0.269909
  C      -3.079844     -5.260897      6.935132
  C      -2.207114     -6.088675      5.970218
  C      -2.670436     -7.555212      6.090628
  C      -0.718918     -6.003458      6.423505
  C      -0.101114     -4.609383      6.279577
  C       1.430002     -4.572474      6.344518
  C       1.990521     -5.111241      7.670229
  C       3.523188     -5.041779      7.713014
  C       4.021194     -3.611830      7.473446
  C       3.475030     -3.066400      6.148961
  C       1.944230     -3.141054      6.118941
  H      -4.710862     -1.086127      1.006629
  H      -3.657931     -1.593353     -0.339606
  H      -3.318113     -0.079926      0.521985
  H      -2.411949      0.051637      2.648550
  H      -2.052315     -1.343705      3.692622
  H      -3.739353     -0.887208      3.386661
  H      -1.377228     -2.440155      0.121729
  H      -0.958369     -0.932514      0.938985
  H      -0.892107     -3.564285      2.476460
  H      -0.000305     -2.075384      2.821324
  H       1.303088     -2.464521      0.655962
  H      -0.307598     -4.219876     -0.308412
  H       0.280406     -5.320417      0.947410
  H       1.712185     -5.847494     -0.871426
  H       1.761531     -4.182679     -1.466906
  H       3.462525     -3.528417      0.030382
  H       3.895267     -5.226342     -0.203025
  H       2.541060     -5.803291      1.863278
  H       3.895832     -4.728265      2.224928
  H       1.428485     -4.187883      3.156363
  H       2.498984     -2.867921      2.657860
  H      -5.839246     -3.072594      6.307073
  H      -5.639647     -2.220187      4.753471
  H      -7.232828     -2.250407      5.558037
  H      -8.134993     -4.503353      6.208526
  H      -6.619848     -5.437086      6.342451
  H      -7.874171     -5.918566      5.169243
  H      -8.642481     -3.366601      4.007712
  H      -8.055029     -4.680455      2.988154
  H      -7.198683     -1.740242      2.955819
  H      -6.183667     -2.992119      2.231126
  H      -7.645019     -1.751594      0.640091
  H      -9.666437     -1.559421      2.171709
  H     -10.003219     -3.263938      1.841766
  H     -10.161299     -0.878558     -0.049447
  H     -11.317684     -2.195431      0.186167
  H     -10.403752     -2.831146     -1.897285
  H      -8.830684     -2.100028     -1.556112
  H      -9.856641     -4.647013     -0.197049
  H      -8.747885     -4.639281     -1.573673
  H      -6.944417     -3.745152     -0.310407
  H      -7.752410     -4.770230      0.883781
  H      -3.280097     -5.840943      7.848196
  H      -2.594052     -4.321214      7.227032
  H      -4.039286     -5.015094      6.459273
  H      -2.122468     -8.235032      5.421586
  H      -2.502241     -7.900268      7.121515
  H      -3.746587     -7.639101      5.870856
  H      -0.662522     -6.340756      7.471653
  H      -0.131410     -6.725966      5.827054
  H      -0.496236     -3.943489      7.065851
  H      -0.425711     -4.189857      5.313522
  H       1.823057     -5.211825      5.528022
  H       1.573318     -4.507045      8.497813
  H       1.660721     -6.150714      7.829565
  H       3.894044     -5.421575      8.679262
  H       3.934313     -5.701159      6.927221
  H       5.123199     -3.581653      7.479492
  H       3.673409     -2.965330      8.299446
  H       3.810125     -2.027866      5.992690
  H       3.881285     -3.667369      5.314797
  H       1.562403     -2.751313      5.161934
  H       1.532336     -2.494115      6.915253
  N      -3.404956     -2.981056      4.949067
  N      -3.191313     -2.145504      5.837249
  H      -3.910097     -2.145831      6.581164
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.851359442756
  N      -3.321112     -3.202842      2.040797
  C      -3.587834     -3.951752      0.801591
  C      -3.205028     -5.409377      0.950598
  N      -3.766846     -5.949930      2.204967
  C      -5.196617     -6.292347      2.069955
  C      -5.863750     -6.126720      3.420143
  N      -5.558613     -4.802864      3.994047
  Mo     -3.646488     -4.262385      3.740308
  N      -2.396131     -5.612945      4.588689
  C      -1.824064     -6.478211      3.549439
  C      -2.943898     -7.079180      2.708398
  H      -1.188852     -7.287884      3.941473
  H      -1.170068     -5.877322      2.891903
  H      -3.576698     -7.709525      3.347105
  H      -2.570203     -7.690271      1.867023
  H      -6.945429     -6.270945      3.283650
  H      -5.528907     -6.928721      4.105275
  H      -5.643911     -5.580943      1.362227
  H      -5.318432     -7.314400      1.668328
  H      -2.997676     -3.558565     -0.040761
  H      -4.649843     -3.853405      0.502151
  H      -2.110945     -5.473495      1.028571
  H      -3.528063     -6.018521      0.086277
  C      -3.611595     -1.107681      0.735768
  C      -2.745025     -1.862396      1.765886
  C      -2.710189     -1.009688      3.033587
  C      -1.295074     -1.996646      1.213459
  C      -0.344834     -2.798735      2.105571
  C       0.895835     -3.357682      1.397887
  C       0.590588     -4.489704      0.410083
  C       1.833035     -4.838021     -0.434698
  C       3.143341     -4.652245      0.361508
  C       2.905842     -4.907066      1.851721
  C       1.921409     -3.871484      2.434036
  C      -6.363215     -2.887384      5.365849
  C      -6.747364     -4.154885      4.599379
  C      -7.424514     -5.110266      5.603478
  C      -7.765662     -3.770468      3.488877
  C      -7.238040     -2.730064      2.497447
  C      -8.036652     -2.596808      1.191883
  C      -9.532052     -2.332929      1.405066
  C     -10.215419     -1.923476      0.084051
  C      -9.590834     -2.635148     -1.137571
  C      -9.014218     -3.994171     -0.734462
  C      -7.846559     -3.813125      0.254981
  C      -3.063904     -5.283054      6.955311
  C      -2.205900     -6.095157      5.971392
  C      -2.637333     -7.568516      6.107137
  C      -0.705196     -5.974230      6.367907
  C      -0.131922     -4.564077      6.214219
  C       1.397227     -4.483409      6.211680
  C       2.037194     -5.033984      7.494307
  C       3.565990     -4.920534      7.465252
  C       4.015227     -3.475753      7.224576
  C       3.386302     -2.918352      5.943549
  C       1.860512     -3.036594      5.986774
  H      -4.655523     -1.065415      1.080880
  H      -3.597263     -1.572675     -0.259347
  H      -3.243142     -0.078090      0.624519
  H      -2.355546     -0.001211      2.775417
  H      -2.044304     -1.421790      3.798238
  H      -3.710894     -0.925707      3.475572
  H      -1.333942     -2.456696      0.212212
  H      -0.900324     -0.978675      1.062369
  H      -0.906142     -3.640816      2.547963
  H      -0.008545     -2.175969      2.950655
  H       1.357160     -2.533790      0.821150
  H      -0.249592     -4.228432     -0.250497
  H       0.268505     -5.372192      0.991180
  H       1.754637     -5.878488     -0.787688
  H       1.857416     -4.202962     -1.334245
  H       3.517453     -3.623271      0.233160
  H       3.925441     -5.319011     -0.031402
  H       2.496387     -5.923555      1.975899
  H       3.853783     -4.885753      2.410088
  H       1.369590     -4.326477      3.273138
  H       2.473965     -3.014112      2.850032
  H      -5.869262     -3.145058      6.313224
  H      -5.688456     -2.250322      4.784970
  H      -7.272961     -2.315980      5.597752
  H      -8.191843     -4.568523      6.175289
  H      -6.678901     -5.500604      6.311095
  H      -7.917724     -5.962281      5.115261
  H      -8.672839     -3.393585      3.987973
  H      -8.073739     -4.683465      2.953871
  H      -7.214564     -1.744329      2.990030
  H      -6.190956     -2.976837      2.254372
  H      -7.629202     -1.712170      0.669620
  H      -9.678458     -1.550764      2.166754
  H     -10.004069     -3.246067      1.803556
  H     -10.137409     -0.833172     -0.049810
  H     -11.290450     -2.155485      0.142057
  H     -10.338227     -2.747339     -1.937083
  H      -8.777695     -2.018516     -1.554893
  H      -9.811613     -4.596075     -0.267518
  H      -8.678981     -4.556399     -1.619183
  H      -6.903595     -3.682224     -0.301175
  H      -7.731008     -4.731613      0.852318
  H      -3.195489     -5.850597      7.887690
  H      -2.609177     -4.317145      7.200214
  H      -4.054859     -5.088520      6.523670
  H      -2.095965     -8.238000      5.424453
  H      -2.434083     -7.910071      7.132250
  H      -3.716191     -7.673282      5.917374
  H      -0.597483     -6.320731      7.408548
  H      -0.122280     -6.677810      5.746761
  H      -0.512537     -3.915615      7.020941
  H      -0.511059     -4.138485      5.271260
  H       1.768584     -5.095526      5.365061
  H       1.643409     -4.460232      8.353652
  H       1.742397     -6.083435      7.649909
  H       3.995119     -5.307674      8.403024
  H       3.955969     -5.556000      6.650272
  H       5.114055     -3.415620      7.176195
  H       3.697192     -2.853079      8.079529
  H       3.685562     -1.869303      5.790761
  H       3.765609     -3.488601      5.076476
  H       1.417307     -2.638611      5.060426
  H       1.469963     -2.415821      6.813415
  N      -3.456513     -3.014871      4.995728
  N      -3.224319     -2.192324      5.905263
  H      -3.935051     -2.211134      6.650891
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.853585966526
  N      -3.309505     -3.236999      2.076645
  C      -3.577812     -3.983870      0.843439
  C      -3.202721     -5.442465      0.994143
  N      -3.783933     -5.979802      2.235635
  C      -5.210820     -6.307072      2.086582
  C      -5.894030     -6.133641      3.426773
  N      -5.593503     -4.814503      3.997529
  Mo     -3.683292     -4.273909      3.771995
  N      -2.446475     -5.622257      4.622864
  C      -1.867558     -6.505210      3.608405
  C      -2.978930     -7.105065      2.761438
  H      -1.245502     -7.309288      4.028270
  H      -1.193336     -5.925768      2.951221
  H      -3.625830     -7.726076      3.395744
  H      -2.598857     -7.724891      1.929073
  H      -6.975233     -6.268516      3.275706
  H      -5.577305     -6.936437      4.120196
  H      -5.643957     -5.596176      1.370099
  H      -5.335917     -7.329800      1.686235
  H      -2.982252     -3.591248      0.004395
  H      -4.637480     -3.879647      0.537652
  H      -2.110553     -5.515833      1.082239
  H      -3.520749     -6.047674      0.124666
  C      -3.621694     -1.149485      0.779219
  C      -2.732980     -1.896028      1.795821
  C      -2.679496     -1.038052      3.055815
  C      -1.298197     -2.022524      1.203249
  C      -0.294148     -2.788102      2.062825
  C       0.931977     -3.309549      1.303107
  C       0.623069     -4.458412      0.336280
  C       1.837227     -4.775491     -0.558044
  C       3.174324     -4.538503      0.174475
  C       3.014488     -4.781217      1.675707
  C       2.022341     -3.775359      2.291656
  C      -6.397891     -2.896954      5.365718
  C      -6.782084     -4.159936      4.597111
  C      -7.469927     -5.112654      5.596063
  C      -7.788548     -3.772695      3.477478
  C      -7.250304     -2.735110      2.490986
  C      -8.037687     -2.601618      1.179614
  C      -9.532420     -2.327891      1.377114
  C     -10.201544     -1.923155      0.048653
  C      -9.569770     -2.641391     -1.163928
  C      -9.000894     -3.999780     -0.751910
  C      -7.844667     -3.821251      0.249206
  C      -3.078955     -5.227377      6.990168
  C      -2.235282     -6.062457      6.020818
  C      -2.686518     -7.526659      6.188860
  C      -0.731980     -5.951692      6.410439
  C      -0.131460     -4.555327      6.249098
  C       1.397544     -4.507860      6.262724
  C       2.013092     -5.063833      7.554075
  C       3.542634     -4.985500      7.539752
  C       4.029342     -3.556570      7.285390
  C       3.423771     -2.994807      5.996179
  C       1.896871     -3.076759      6.024988
  H      -4.657282     -1.104523      1.146127
  H      -3.627387     -1.621292     -0.211913
  H      -3.258106     -0.120324      0.651338
  H      -2.329521     -0.031287      2.786411
  H      -2.004184     -1.443390      3.814386
  H      -3.671490     -0.951061      3.514604
  H      -1.363360     -2.490337      0.207744
  H      -0.927900     -0.999944      1.024190
  H      -0.808105     -3.644160      2.534367
  H       0.053966     -2.151882      2.892226
  H       1.339180     -2.475064      0.701687
  H      -0.253127     -4.233599     -0.289141
  H       0.353781     -5.345241      0.937034
  H       1.777064     -5.820956     -0.898467
  H       1.800520     -4.151570     -1.464573
  H       3.507795     -3.500010      0.016965
  H       3.960195     -5.181427     -0.248415
  H       2.649070     -5.809837      1.832216
  H       3.984836     -4.721196      2.190414
  H       1.529388     -4.234698      3.162725
  H       2.561419     -2.894814      2.672703
  H      -5.891636     -3.155869      6.305159
  H      -5.736461     -2.246513      4.785555
  H      -7.309922     -2.336060      5.613205
  H      -8.243211     -4.570991      6.159074
  H      -6.732624     -5.500804      6.312789
  H      -7.958500     -5.964828      5.105091
  H      -8.700613     -3.394616      3.966806
  H      -8.098623     -4.683979      2.941702
  H      -7.223455     -1.749321      2.982151
  H      -6.202301     -2.984841      2.254960
  H      -7.620275     -1.721667      0.657606
  H      -9.683004     -1.542381      2.133833
  H     -10.013554     -3.234863      1.778201
  H     -10.119672     -0.834032     -0.089740
  H     -11.277917     -2.148984      0.098195
  H     -10.309553     -2.751587     -1.970224
  H      -8.751920     -2.028784     -1.577221
  H      -9.804964     -4.598036     -0.292424
  H      -8.659707     -4.567858     -1.630122
  H      -6.893782     -3.698806     -0.294556
  H      -7.739450     -4.737612      0.851178
  H      -3.176345     -5.762091      7.945298
  H      -2.638168     -4.245133      7.183655
  H      -4.084553     -5.066468      6.578154
  H      -2.158909     -8.218213      5.519434
  H      -2.485869     -7.852296      7.219354
  H      -3.766819     -7.617999      6.003690
  H      -0.626449     -6.290923      7.453694
  H      -0.159169     -6.672587      5.801374
  H      -0.506805     -3.890521      7.044435
  H      -0.493177     -4.125550      5.301000
  H       1.763024     -5.136484      5.426432
  H       1.624074     -4.475662      8.405534
  H       1.690649     -6.103295      7.717177
  H       3.954792     -5.372805      8.484409
  H       3.925751     -5.640709      6.737379
  H       5.129125     -3.523712      7.245746
  H       3.723355     -2.916731      8.131725
  H       3.750665     -1.955720      5.835306
  H       3.797029     -3.579910      5.136935
  H       1.469412     -2.680415      5.091453
  H       1.511505     -2.436193      6.838748
  N      -3.506469     -3.015251      5.029649
  N      -3.262024     -2.189104      5.939214
  H      -3.970006     -2.217706      6.686298
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.855578166285
  N      -3.287013     -3.258349      2.116222
  C      -3.552270     -3.989119      0.872534
  C      -3.180545     -5.449737      1.009316
  N      -3.782254     -6.002467      2.234278
  C      -5.208658     -6.323800      2.064034
  C      -5.913704     -6.163135      3.395508
  N      -5.623319     -4.849730      3.982388
  Mo     -3.713149     -4.299309      3.791838
  N      -2.481708     -5.648106      4.635629
  C      -1.887419     -6.530050      3.631113
  C      -2.986933     -7.128053      2.769590
  H      -1.272625     -7.330533      4.066909
  H      -1.197470     -5.956720      2.983038
  H      -3.642560     -7.751639      3.392721
  H      -2.594874     -7.746129      1.940812
  H      -6.992660     -6.296851      3.224382
  H      -5.609973     -6.974068      4.086197
  H      -5.631729     -5.606819      1.347618
  H      -5.332170     -7.342744      1.651916
  H      -2.952507     -3.587803      0.040598
  H      -4.609904     -3.880796      0.560323
  H      -2.089262     -5.526425      1.109005
  H      -3.487738     -6.041119      0.125864
  C      -3.578738     -1.141933      0.851380
  C      -2.695264     -1.916715      1.853680
  C      -2.622604     -1.078250      3.124149
  C      -1.266424     -2.055760      1.256462
  C      -0.272498     -2.840509      2.108220
  C       0.949835     -3.359312      1.343385
  C       0.629795     -4.493575      0.363601
  C       1.840295     -4.812543     -0.534503
  C       3.180313     -4.593220      0.197888
  C       3.022225     -4.848820      1.696934
  C       2.038074     -3.843183      2.325092
  C      -6.452609     -2.962728      5.388184
  C      -6.820983     -4.208208      4.585834
  C      -7.519454     -5.183637      5.555173
  C      -7.813864     -3.795832      3.462456
  C      -7.267441     -2.731561      2.509997
  C      -8.037570     -2.568712      1.191753
  C      -9.535599     -2.305329      1.375863
  C     -10.189174     -1.872395      0.048816
  C      -9.537496     -2.557136     -1.172212
  C      -8.967507     -3.922567     -0.786634
  C      -7.827069     -3.764919      0.235288
  C      -3.074771     -5.231606      7.013973
  C      -2.233295     -6.059961      6.040514
  C      -2.663294     -7.528849      6.240364
  C      -0.727904     -5.920239      6.399010
  C      -0.154745     -4.516277      6.216741
  C       1.373599     -4.448565      6.202892
  C       2.017974     -4.987694      7.487225
  C       3.545496     -4.891492      7.445992
  C       4.012087     -3.460527      7.168331
  C       3.376683     -2.916409      5.886294
  C       1.851992     -3.015008      5.942757
  H      -4.611228     -1.084951      1.226124
  H      -3.598053     -1.601373     -0.145491
  H      -3.200454     -0.116603      0.732618
  H      -2.249353     -0.076138      2.868098
  H      -1.957008     -1.509081      3.878469
  H      -3.611691     -0.973979      3.585294
  H      -1.339459     -2.510546      0.255431
  H      -0.882529     -1.036142      1.085524
  H      -0.791208     -3.700572      2.569057
  H       0.076506     -2.217647      2.947826
  H       1.363719     -2.520031      0.752770
  H      -0.244945     -4.254262     -0.259130
  H       0.349868     -5.384413      0.954559
  H       1.770372     -5.854243     -0.885352
  H       1.807938     -4.180553     -1.435991
  H       3.522105     -3.555646      0.049032
  H       3.960867     -5.237378     -0.233481
  H       2.651573     -5.877087      1.845503
  H       3.994172     -4.800415      2.210489
  H       1.545160     -4.306497      3.194750
  H       2.583203     -2.969523      2.714652
  H      -5.934946     -3.239137      6.316565
  H      -5.808416     -2.280434      4.825358
  H      -7.374087     -2.427900      5.659831
  H      -8.306012     -4.658162      6.115567
  H      -6.791800     -5.580912      6.277379
  H      -7.994316     -6.029268      5.039463
  H      -8.735450     -3.434411      3.947457
  H      -8.114740     -4.694229      2.899766
  H      -7.249354     -1.758013      3.025751
  H      -6.215329     -2.971143      2.280698
  H      -7.616204     -1.674756      0.696751
  H      -9.699658     -1.538290      2.148972
  H     -10.018971     -3.222724      1.750844
  H     -10.112457     -0.779469     -0.062387
  H     -11.265253     -2.104413      0.078670
  H     -10.265863     -2.649943     -1.991324
  H      -8.717593     -1.930069     -1.560026
  H      -9.775535     -4.536364     -0.354372
  H      -8.611478     -4.467858     -1.673671
  H      -6.867483     -3.627505     -0.290148
  H      -7.727592     -4.695169      0.817140
  H      -3.107705     -5.740090      7.987862
  H      -2.674838     -4.223773      7.158676
  H      -4.103427     -5.132240      6.638911
  H      -2.137495     -8.227554      5.576950
  H      -2.447543     -7.836697      7.273682
  H      -3.744917     -7.633712      6.069004
  H      -0.595396     -6.252941      7.441647
  H      -0.152838     -6.634647      5.784061
  H      -0.527236     -3.848692      7.011758
  H      -0.539594     -4.097874      5.271701
  H       1.732771     -5.079451      5.364888
  H       1.636132     -4.398882      8.342152
  H       1.709978     -6.029457      7.664057
  H       3.978695     -5.264176      8.387373
  H       3.923456     -5.552139      6.644999
  H       5.110731     -3.417164      7.107088
  H       3.717928     -2.814899      8.015049
  H       3.689675     -1.875160      5.710729
  H       3.742025     -3.503523      5.024675
  H       1.402095     -2.634555      5.012473
  H       1.472915     -2.369059      6.755876
  N      -3.554083     -3.040594      5.047644
  N      -3.310347     -2.207938      5.948369
  H      -4.012706     -2.255230      6.704191
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.857146556639
  N      -3.262712     -3.272548      2.143730
  C      -3.536042     -3.990405      0.890683
  C      -3.165964     -5.452901      1.015266
  N      -3.780758     -6.016960      2.229700
  C      -5.207521     -6.336029      2.040539
  C      -5.933769     -6.185131      3.362748
  N      -5.649100     -4.875556      3.966320
  Mo     -3.737249     -4.315833      3.804452
  N      -2.510122     -5.666577      4.644039
  C      -1.900263     -6.547077      3.646075
  C      -2.990884     -7.143495      2.771948
  H      -1.294218     -7.346947      4.095692
  H      -1.195163     -5.979857      3.007472
  H      -3.651978     -7.768944      3.387648
  H      -2.589071     -7.761499      1.947351
  H      -7.009637     -6.317705      3.170315
  H      -5.643057     -7.004216      4.049578
  H      -5.621544     -5.614555      1.323348
  H      -5.329636     -7.351692      1.619177
  H      -2.941475     -3.583608      0.058073
  H      -4.594759     -3.880085      0.583095
  H      -2.075241     -5.531350      1.121150
  H      -3.466890     -6.032847      0.121835
  C      -3.548916     -1.136966      0.902403
  C      -2.661104     -1.931650      1.886356
  C      -2.559463     -1.106264      3.163210
  C      -1.241516     -2.084562      1.274195
  C      -0.250660     -2.880595      2.119630
  C       0.966919     -3.400697      1.348702
  C       0.636154     -4.535687      0.373456
  C       1.839635     -4.862665     -0.532151
  C       3.185954     -4.644386      0.189821
  C       3.038645     -4.895185      1.691014
  C       2.061177     -3.885265      2.323976
  C      -6.490058     -3.021475      5.412356
  C      -6.852413     -4.248808      4.578270
  C      -7.558157     -5.245465      5.520623
  C      -7.836551     -3.811841      3.456176
  C      -7.287207     -2.722000      2.534150
  C      -8.043179     -2.536671      1.210119
  C      -9.545294     -2.288222      1.384149
  C     -10.189695     -1.834493      0.059024
  C      -9.520130     -2.490074     -1.168666
  C      -8.943443     -3.858761     -0.803805
  C      -7.814134     -3.712960      0.232898
  C      -3.064186     -5.235593      7.032062
  C      -2.227010     -6.058886      6.050142
  C      -2.639157     -7.532447      6.270076
  C      -0.721423     -5.899208      6.381286
  C      -0.170013     -4.487377      6.191525
  C       1.358724     -4.401850      6.171186
  C       2.010641     -4.927861      7.457845
  C       3.537394     -4.816192      7.415445
  C       3.989626     -3.382195      7.128848
  C       3.348206     -2.851542      5.843987
  C       1.823980     -2.965109      5.901055
  H      -4.574678     -1.067911      1.294672
  H      -3.590419     -1.591579     -0.096814
  H      -3.157684     -0.116275      0.782806
  H      -2.160220     -0.112515      2.912560
  H      -1.900225     -1.562460      3.909969
  H      -3.542320     -0.977828      3.631053
  H      -1.327034     -2.536392      0.272559
  H      -0.846799     -1.069049      1.100530
  H      -0.770166     -3.740725      2.580111
  H       0.102373     -2.261422      2.960564
  H       1.379023     -2.561847      0.755829
  H      -0.241729     -4.293787     -0.244623
  H       0.354095     -5.423785      0.968497
  H       1.763476     -5.905966     -0.878251
  H       1.803095     -4.234637     -1.436737
  H       3.530075     -3.607959      0.034804
  H       3.961678     -5.292490     -0.245324
  H       2.667716     -5.922803      1.845659
  H       4.015145     -4.847030      2.196868
  H       1.574854     -4.344293      3.200471
  H       2.611228     -3.010905      2.707263
  H      -5.955079     -3.316230      6.326141
  H      -5.863921     -2.312173      4.861560
  H      -7.416476     -2.510180      5.712722
  H      -8.354831     -4.734143      6.080355
  H      -6.837732     -5.653455      6.245149
  H      -8.021848     -6.083533      4.981950
  H      -8.765698     -3.467128      3.939479
  H      -8.126776     -4.698437      2.868280
  H      -7.282292     -1.759451      3.071032
  H      -6.230700     -2.949006      2.311178
  H      -7.622704     -1.629425      0.738415
  H      -9.722486     -1.536819      2.170314
  H     -10.025737     -3.216208      1.737142
  H     -10.121969     -0.738553     -0.030299
  H     -11.264331     -2.076466      0.073773
  H     -10.240281     -2.572942     -1.996640
  H      -8.701516     -1.849044     -1.537186
  H      -9.751490     -4.487056     -0.391775
  H      -8.574489     -4.384064     -1.698085
  H      -6.849510     -3.559940     -0.279795
  H      -7.714800     -4.653553      0.798941
  H      -3.037116     -5.717859      8.019846
  H      -2.700657     -4.208330      7.134939
  H      -4.110412     -5.191764      6.694935
  H      -2.115710     -8.235430      5.607820
  H      -2.411022     -7.829921      7.304082
  H      -3.721866     -7.645649      6.110037
  H      -0.568477     -6.232468      7.421041
  H      -0.143939     -6.603711      5.755963
  H      -0.547707     -3.821340      6.986001
  H      -0.564743     -4.076915      5.246422
  H       1.722489     -5.033785      5.335348
  H       1.622953     -4.340346      8.311641
  H       1.713841     -5.972543      7.638994
  H       3.974448     -5.177154      8.360197
  H       3.923158     -5.479433      6.619858
  H       5.088213     -3.329601      7.064773
  H       3.692304     -2.733844      7.972906
  H       3.650710     -1.807438      5.664022
  H       3.721370     -3.438154      4.984972
  H       1.370487     -2.597859      4.966549
  H       1.438659     -2.315139      6.708433
  N      -3.604020     -3.054160      5.060478
  N      -3.377349     -2.204887      5.945945
  H      -4.073798     -2.268706      6.709668
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.858333277125
  N      -3.241860     -3.282230      2.177792
  C      -3.524730     -3.991994      0.918439
  C      -3.155425     -5.455947      1.036161
  N      -3.781414     -6.025059      2.243380
  C      -5.206281     -6.345127      2.034244
  C      -5.954481     -6.198703      3.344746
  N      -5.677216     -4.891028      3.961690
  Mo     -3.761590     -4.322764      3.828758
  N      -2.540380     -5.674857      4.672190
  C      -1.915898     -6.557319      3.680504
  C      -2.997362     -7.152262      2.794167
  H      -1.321253     -7.358267      4.142844
  H      -1.196289     -5.997093      3.051515
  H      -3.664517     -7.777087      3.404102
  H      -2.586669     -7.772255      1.975431
  H      -7.026232     -6.330387      3.129513
  H      -5.677615     -7.022712      4.031075
  H      -5.609879     -5.622355      1.312489
  H      -5.324236     -7.359243      1.608103
  H      -2.937544     -3.582364      0.082629
  H      -4.585390     -3.881034      0.618873
  H      -2.065488     -5.535347      1.148803
  H      -3.450773     -6.029093      0.136534
  C      -3.534369     -1.125858      0.968988
  C      -2.634861     -1.942229      1.923501
  C      -2.501090     -1.138099      3.211633
  C      -1.227522     -2.098970      1.283268
  C      -0.224475     -2.906079      2.104618
  C       0.981563     -3.414298      1.306986
  C       0.635280     -4.544739      0.331733
  C       1.821675     -4.864282     -0.599820
  C       3.181911     -4.644043      0.095811
  C       3.066031     -4.903754      1.598552
  C       2.097575     -3.900678      2.256987
  C      -6.551635     -3.070037      5.436990
  C      -6.892193     -4.282712      4.572514
  C      -7.605777     -5.301950      5.484313
  C      -7.863509     -3.830798      3.445454
  C      -7.314455     -2.714090      2.555204
  C      -8.048281     -2.517087      1.219740
  C      -9.557464     -2.295954      1.371944
  C     -10.187652     -1.830703      0.043384
  C      -9.486878     -2.455503     -1.183363
  C      -8.894289     -3.820940     -0.830312
  C      -7.783934     -3.673970      0.227450
  C      -3.053792     -5.194511      7.057980
  C      -2.231086     -6.040322      6.081493
  C      -2.646778     -7.508469      6.339086
  C      -0.723657     -5.879680      6.392433
  C      -0.168110     -4.471834      6.180829
  C       1.362233     -4.392591      6.172598
  C       1.996140     -4.890073      7.480141
  C       3.524273     -4.786376      7.456030
  C       3.987076     -3.361580      7.140603
  C       3.365763     -2.859935      5.834106
  C       1.839671     -2.964970      5.872235
  H      -4.550113     -1.049762      1.385801
  H      -3.603644     -1.570466     -0.033639
  H      -3.132969     -0.108669      0.851405
  H      -2.076738     -0.151912      2.971561
  H      -1.847072     -1.624998      3.944640
  H      -3.475754     -0.989044      3.689790
  H      -1.332019     -2.543302      0.279925
  H      -0.829481     -1.084647      1.109136
  H      -0.735175     -3.771427      2.564220
  H       0.140666     -2.294203      2.945880
  H       1.377692     -2.568611      0.712893
  H      -0.254969     -4.300589     -0.268035
  H       0.365657     -5.436664      0.927160
  H       1.742088     -5.906871     -0.948022
  H       1.764722     -4.233035     -1.501318
  H       3.519411     -3.605470     -0.060845
  H       3.950860     -5.287825     -0.357977
  H       2.702440     -5.933955      1.754460
  H       4.052848     -4.853928      2.084352
  H       1.631775     -4.366586      3.141155
  H       2.652184     -3.025748      2.633754
  H      -6.005670     -3.377523      6.340348
  H      -5.944275     -2.333520      4.901379
  H      -7.488083     -2.587925      5.755102
  H      -8.418992     -4.807426      6.035519
  H      -6.896028     -5.715517      6.216695
  H      -8.049184     -6.135356      4.921499
  H      -8.805314     -3.508328      3.919674
  H      -8.130606     -4.708432      2.833035
  H      -7.337024     -1.761663      3.109691
  H      -6.250060     -2.919445      2.348150
  H      -7.634149     -1.594857      0.771874
  H      -9.759374     -1.559822      2.166938
  H     -10.028472     -3.237383      1.701486
  H     -10.137505     -0.732258     -0.027117
  H     -11.258158     -2.091647      0.036228
  H     -10.192511     -2.537592     -2.024164
  H      -8.672851     -1.795757     -1.528954
  H      -9.698903     -4.468455     -0.441454
  H      -8.502284     -4.325336     -1.727076
  H      -6.813607     -3.498646     -0.267311
  H      -7.679947     -4.621971      0.780734
  H      -2.979893     -5.634502      8.063429
  H      -2.710450     -4.156094      7.106695
  H      -4.111720     -5.191175      6.756478
  H      -2.132179     -8.230988      5.690462
  H      -2.414254     -7.783593      7.378459
  H      -3.731142     -7.617842      6.187953
  H      -0.563356     -6.200707      7.434868
  H      -0.151435     -6.592013      5.770525
  H      -0.549277     -3.790682      6.960849
  H      -0.554291     -4.078559      5.225060
  H       1.731567     -5.046661      5.356409
  H       1.600055     -4.281567      8.315378
  H       1.692993     -5.929574      7.680916
  H       3.945842     -5.123842      8.416752
  H       3.918808     -5.471832      6.683825
  H       5.086970     -3.316743      7.088241
  H       3.683377     -2.691087      7.965028
  H       3.675107     -1.821108      5.634581
  H       3.749739     -3.467974      4.994853
  H       1.402961     -2.621840      4.920542
  H       1.446675     -2.290782      6.655733
  N      -3.650989     -3.055397      5.083044
  N      -3.444323     -2.184385      5.950055
  H      -4.130140     -2.257507      6.723783
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.859185904176
  N      -3.225149     -3.293201      2.197849
  C      -3.516518     -3.995034      0.934246
  C      -3.144927     -5.459134      1.043183
  N      -3.779576     -6.032979      2.243514
  C      -5.199392     -6.360625      2.014367
  C      -5.968403     -6.220192      3.312662
  N      -5.702992     -4.914520      3.942188
  Mo     -3.786864     -4.330330      3.840130
  N      -2.565072     -5.681917      4.685677
  C      -1.926363     -6.563547      3.698301
  C      -2.997498     -7.158016      2.800331
  H      -1.343595     -7.367571      4.170232
  H      -1.194885     -6.006940      3.080266
  H      -3.669117     -7.784162      3.404184
  H      -2.577703     -7.777412      1.986039
  H      -7.035314     -6.352671      3.076303
  H      -5.702291     -7.047257      3.999419
  H      -5.594954     -5.638788      1.287238
  H      -5.307064     -7.374210      1.584600
  H      -2.938060     -3.578782      0.095918
  H      -4.579717     -3.884305      0.645442
  H      -2.055851     -5.537895      1.162857
  H      -3.434148     -6.027041      0.138448
  C      -3.512318     -1.130629      1.003886
  C      -2.609895     -1.957160      1.944117
  C      -2.452208     -1.162706      3.235767
  C      -1.209999     -2.123358      1.288133
  C      -0.202978     -2.933082      2.103576
  C       0.998312     -3.444983      1.300963
  C       0.645401     -4.582770      0.336684
  C       1.825184     -4.911066     -0.600465
  C       3.190234     -4.684437      0.083643
  C       3.085019     -4.932863      1.589351
  C       2.121202     -3.924470      2.247081
  C      -6.588905     -3.131728      5.450142
  C      -6.924946     -4.325073      4.558168
  C      -7.643911     -5.362703      5.445268
  C      -7.889516     -3.849475      3.435193
  C      -7.339890     -2.709498      2.574977
  C      -8.061980     -2.490070      1.236251
  C      -9.574024     -2.281452      1.380062
  C     -10.197071     -1.793943      0.055941
  C      -9.483046     -2.390627     -1.177191
  C      -8.884457     -3.759001     -0.845759
  C      -7.782592     -3.625519      0.223045
  C      -3.030591     -5.176763      7.078154
  C      -2.225837     -6.029564      6.092656
  C      -2.632016     -7.496409      6.369703
  C      -0.713649     -5.862485      6.374997
  C      -0.165992     -4.451057      6.161451
  C       1.364139     -4.362351      6.153644
  C       1.998914     -4.850984      7.464198
  C       3.526454     -4.735608      7.445101
  C       3.979347     -3.308387      7.125737
  C       3.357683     -2.815669      5.815805
  C       1.832279     -2.932411      5.849299
  H      -4.520824     -1.043338      1.435339
  H      -3.601101     -1.576541      0.003113
  H      -3.099960     -0.118535      0.880062
  H      -1.994429     -0.190214      3.000345
  H      -1.815492     -1.675940      3.965878
  H      -3.421222     -0.982487      3.713089
  H      -1.325262     -2.570459      0.287252
  H      -0.807478     -1.112223      1.106762
  H      -0.713093     -3.795899      2.567003
  H       0.167735     -2.319495      2.940989
  H       1.388713     -2.602629      0.698690
  H      -0.248325     -4.341866     -0.259341
  H       0.378562     -5.469593      0.940604
  H       1.743576     -5.957065     -0.937593
  H       1.761618     -4.288557     -1.507425
  H       3.526358     -3.647180     -0.083517
  H       3.955840     -5.332202     -0.370097
  H       2.722356     -5.961831      1.754899
  H       4.075308     -4.878977      2.067368
  H       1.661787     -4.384121      3.138156
  H       2.678681     -3.046882      2.612936
  H      -6.025752     -3.457097      6.336413
  H      -5.998874     -2.373959      4.925187
  H      -7.527197     -2.671073      5.793379
  H      -8.465372     -4.880006      5.994553
  H      -6.941277     -5.785793      6.178945
  H      -8.076927     -6.188264      4.863947
  H      -8.836934     -3.542574      3.908364
  H      -8.144913     -4.713449      2.799457
  H      -7.377619     -1.769327      3.149044
  H      -6.271477     -2.901693      2.374212
  H      -7.649903     -1.556234      0.811396
  H      -9.786350     -1.562114      2.187534
  H     -10.041315     -3.232224      1.686735
  H     -10.154094     -0.694101      0.007422
  H     -11.265462     -2.062537      0.035342
  H     -10.182150     -2.461838     -2.024391
  H      -8.670693     -1.719723     -1.504560
  H      -9.687548     -4.418999     -0.475355
  H      -8.482449     -4.242731     -1.749377
  H      -6.810173     -3.435200     -0.261552
  H      -7.677535     -4.583618      0.758291
  H      -2.903309     -5.585367      8.091727
  H      -2.710798     -4.130615      7.083856
  H      -4.099292     -5.208847      6.821429
  H      -2.120247     -8.223371      5.723682
  H      -2.389283     -7.759796      7.409731
  H      -3.717185     -7.610930      6.228735
  H      -0.535101     -6.187110      7.413189
  H      -0.147566     -6.568214      5.740438
  H      -0.550493     -3.772413      6.941753
  H      -0.553903     -4.061002      5.205351
  H       1.738215     -5.016465      5.339625
  H       1.595391     -4.243989      8.296819
  H       1.704402     -5.892732      7.665704
  H       3.946161     -5.064558      8.409558
  H       3.929645     -5.421470      6.678014
  H       5.078982     -3.256228      7.074685
  H       3.669397     -2.637556      7.947323
  H       3.658221     -1.774400      5.615747
  H       3.749946     -3.421914      4.979138
  H       1.398081     -2.597478      4.893811
  H       1.431730     -2.257114      6.627774
  N      -3.715215     -3.063738      5.095757
  N      -3.541340     -2.172077      5.950431
  H      -4.213748     -2.263864      6.732837
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.859710500607
  N      -3.222180     -3.285753      2.233059
  C      -3.528164     -3.974777      0.965846
  C      -3.159616     -5.440506      1.061112
  N      -3.799029     -6.018312      2.257338
  C      -5.216129     -6.346761      2.017337
  C      -5.993800     -6.212813      3.310221
  N      -5.731288     -4.912624      3.951334
  Mo     -3.813009     -4.321680      3.867666
  N      -2.591591     -5.679436      4.707773
  C      -1.952694     -6.561890      3.718004
  C      -3.021803     -7.146646      2.812493
  H      -1.384573     -7.375772      4.190553
  H      -1.212010     -6.009075      3.108199
  H      -3.698248     -7.772113      3.411767
  H      -2.601402     -7.764780      1.997775
  H      -7.059027     -6.338441      3.062316
  H      -5.737219     -7.044949      3.994605
  H      -5.607261     -5.621506      1.290648
  H      -5.319433     -7.358375      1.582179
  H      -2.959595     -3.550422      0.125123
  H      -4.594771     -3.859913      0.692745
  H      -2.071192     -5.523544      1.182418
  H      -3.449812     -6.001370      0.152520
  C      -3.506977     -1.100345      1.082293
  C      -2.599550     -1.952150      1.992901
  C      -2.415666     -1.188160      3.299960
  C      -1.209796     -2.118518      1.314088
  C      -0.197322     -2.945890      2.105231
  C       0.993072     -3.452505      1.283414
  C       0.624526     -4.575924      0.308222
  C       1.793283     -4.900060     -0.643924
  C       3.165921     -4.688859      0.029380
  C       3.073724     -4.955871      1.532801
  C       2.122495     -3.950162      2.212487
  C      -6.637664     -3.150937      5.472715
  C      -6.959801     -4.334656      4.563981
  C      -7.687024     -5.382671      5.432131
  C      -7.910604     -3.853887      3.432269
  C      -7.353616     -2.706801      2.586856
  C      -8.046423     -2.496035      1.231551
  C      -9.564576     -2.310738      1.339217
  C     -10.163633     -1.831335      0.001333
  C      -9.411770     -2.415129     -1.215211
  C      -8.798884     -3.774071     -0.871445
  C      -7.724735     -3.624763      0.223130
  C      -3.000271     -5.141334      7.102911
  C      -2.226261     -6.013785      6.110802
  C      -2.640270     -7.473249      6.409621
  C      -0.706298     -5.857044      6.363079
  C      -0.153457     -4.447732      6.146861
  C       1.376663     -4.361657      6.139624
  C       2.010121     -4.845032      7.452479
  C       3.537553     -4.728254      7.436252
  C       3.990232     -3.302207      7.111467
  C       3.369747     -2.814438      5.799176
  C       1.844562     -2.932878      5.830038
  H      -4.506925     -1.008876      1.531693
  H      -3.618035     -1.530035      0.076870
  H      -3.084514     -0.091428      0.967389
  H      -1.922272     -0.228569      3.084719
  H      -1.799577     -1.739798      4.019576
  H      -3.378075     -0.982302      3.780084
  H      -1.341083     -2.552383      0.309575
  H      -0.803104     -1.107936      1.140537
  H      -0.708843     -3.812450      2.559529
  H       0.185452     -2.347150      2.947584
  H       1.380380     -2.604223      0.687823
  H      -0.272746     -4.321369     -0.276492
  H       0.357754     -5.468487      0.903137
  H       1.703060     -5.941868     -0.991080
  H       1.724280     -4.267387     -1.543149
  H       3.505916     -3.651556     -0.127877
  H       3.923289     -5.335229     -0.439552
  H       2.705856     -5.984404      1.687999
  H       4.068700     -4.913851      2.001640
  H       1.668504     -4.419055      3.101357
  H       2.688798     -3.080994      2.583927
  H      -6.063239     -3.483987      6.348247
  H      -6.063461     -2.376373      4.955898
  H      -7.580556     -2.710247      5.828816
  H      -8.520139     -4.907480      5.969734
  H      -6.994656     -5.805714      6.175224
  H      -8.105279     -6.207525      4.839738
  H      -8.866565     -3.555429      3.892950
  H      -8.148867     -4.714420      2.785660
  H      -7.416542     -1.767745      3.160136
  H      -6.278559     -2.887064      2.410440
  H      -7.638384     -1.555412      0.818290
  H      -9.806695     -1.595790      2.141898
  H     -10.023882     -3.269046      1.633441
  H     -10.137041     -0.731087     -0.044854
  H     -11.226538     -2.117291     -0.044745
  H     -10.089758     -2.496898     -2.078277
  H      -8.602981     -1.731185     -1.523165
  H      -9.599142     -4.448101     -0.521246
  H      -8.367454     -4.248691     -1.766072
  H      -6.744939     -3.417503     -0.238446
  H      -7.616749     -4.582548      0.758166
  H      -2.832183     -5.522404      8.121090
  H      -2.685576     -4.094706      7.069670
  H      -4.077558     -5.184346      6.887780
  H      -2.136530     -8.210621      5.769486
  H      -2.392436     -7.724484      7.451313
  H      -3.726895     -7.582952      6.276394
  H      -0.510686     -6.186655      7.396411
  H      -0.156436     -6.562815      5.715354
  H      -0.535995     -3.768031      6.926918
  H      -0.538983     -4.057567      5.189917
  H       1.750147     -5.019081      5.328226
  H       1.604349     -4.235823      8.282071
  H       1.717316     -5.886591      7.656356
  H       3.954385     -5.051679      8.403575
  H       3.943221     -5.417323      6.673709
  H       5.089685     -3.250077      7.060744
  H       3.679207     -2.628594      7.930054
  H       3.668233     -1.773097      5.597388
  H       3.764128     -3.421980      4.964713
  H       1.413712     -2.602542      4.871802
  H       1.441459     -2.254377      6.604107
  N      -3.755197     -3.056511      5.124029
  N      -3.596407     -2.149851      5.968443
  H      -4.234883     -2.265135      6.774190
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860023526871
  N      -3.196826     -3.304329      2.229380
  C      -3.498836     -3.990380      0.960601
  C      -3.130121     -5.455870      1.056469
  N      -3.783093     -6.031495      2.247091
  C      -5.195309     -6.366362      1.988919
  C      -5.987613     -6.234544      3.272513
  N      -5.736454     -4.935002      3.918731
  Mo     -3.818438     -4.333392      3.858703
  N      -2.600208     -5.686651      4.714365
  C      -1.952912     -6.573768      3.732683
  C      -3.011474     -7.157388      2.814292
  H      -1.400383     -7.393839      4.212710
  H      -1.201649     -6.024252      3.133322
  H      -3.695599     -7.780948      3.406825
  H      -2.581882     -7.777633      2.006069
  H      -7.050032     -6.360679      3.013067
  H      -5.737321     -7.066320      3.959706
  H      -5.581227     -5.643406      1.257310
  H      -5.287417     -7.379004      1.553717
  H      -2.930065     -3.561177      0.122432
  H      -4.565415     -3.877095      0.688156
  H      -2.043208     -5.539321      1.189694
  H      -3.411516     -6.017430      0.145750
  C      -3.470470     -1.108514      1.100498
  C      -2.564458     -1.975200      1.997646
  C      -2.361441     -1.225268      3.310219
  C      -1.181268     -2.146915      1.306463
  C      -0.166199     -2.977640      2.090543
  C       1.019726     -3.486723      1.264517
  C       0.645936     -4.609933      0.291232
  C       1.811342     -4.937540     -0.663595
  C       3.186118     -4.726652      0.004963
  C       3.098563     -4.992720      1.508836
  C       2.151000     -3.985222      2.190776
  C      -6.654036     -3.212206      5.476920
  C      -6.969150     -4.377361      4.542758
  C      -7.687511     -5.446589      5.392261
  C      -7.927454     -3.878117      3.424541
  C      -7.382585     -2.706705      2.604510
  C      -8.081618     -2.467224      1.257131
  C      -9.601065     -2.298421      1.373651
  C     -10.208603     -1.788833      0.051146
  C      -9.455268     -2.332000     -1.182888
  C      -8.827747     -3.693492     -0.878589
  C      -7.752483     -3.563882      0.217091
  C      -3.000932     -5.109743      7.099361
  C      -2.231484     -6.000023      6.120616
  C      -2.644519     -7.453712      6.445013
  C      -0.709332     -5.838421      6.365136
  C      -0.161385     -4.429489      6.137056
  C       1.368115     -4.334744      6.144541
  C       1.991063     -4.792120      7.471291
  C       3.517516     -4.663342      7.469856
  C       3.963370     -3.239587      7.126429
  C       3.352929     -2.777358      5.800459
  C       1.828616     -2.907953      5.816415
  H      -4.464986     -1.007933      1.559631
  H      -3.596872     -1.532831      0.094633
  H      -3.037744     -0.104014      0.985737
  H      -1.831296     -0.283375      3.104732
  H      -1.771577     -1.804182      4.030328
  H      -3.318542     -0.986601      3.785330
  H      -1.322747     -2.580929      0.303556
  H      -0.772691     -1.137806      1.130111
  H      -0.679591     -3.843320      2.544624
  H       0.221825     -2.381192      2.931708
  H       1.405641     -2.639745      0.666339
  H      -0.251996     -4.353285     -0.291279
  H       0.379081     -5.501543      0.887144
  H       1.719144     -5.980106     -1.007528
  H       1.740270     -4.307000     -1.563986
  H       3.525984     -3.689709     -0.153854
  H       3.941386     -5.373860     -0.465884
  H       2.729324     -6.020387      1.665481
  H       4.094998     -4.951789      1.974263
  H       1.698123     -4.453212      3.080585
  H       2.719899     -3.117065      2.560017
  H      -6.061289     -3.560318      6.333642
  H      -6.099776     -2.415566      4.972535
  H      -7.598296     -2.795640      5.857181
  H      -8.525555     -4.987240      5.935542
  H      -6.992096     -5.873459      6.130210
  H      -8.097284     -6.266963      4.788193
  H      -8.883680     -3.597499      3.895303
  H      -8.161359     -4.724546      2.758537
  H      -7.452543     -1.782432      3.200317
  H      -6.306813     -2.874221      2.420554
  H      -7.683443     -1.512373      0.867732
  H      -9.846886     -1.607480      2.195732
  H     -10.050495     -3.268356      1.643513
  H     -10.192289     -0.687687      0.034887
  H     -11.268756     -2.083618      0.000362
  H     -10.135072     -2.397011     -2.045773
  H      -8.654263     -1.632014     -1.474124
  H      -9.619654     -4.385867     -0.546102
  H      -8.393271     -4.137678     -1.787148
  H      -6.776221     -3.333159     -0.240547
  H      -7.633594     -4.535319      0.723814
  H      -2.814155     -5.460834      8.124869
  H      -2.697257     -4.061561      7.033362
  H      -4.081123     -5.167934      6.901789
  H      -2.129455     -8.200687      5.825731
  H      -2.407599     -7.682346      7.494353
  H      -3.728829     -7.571333      6.301155
  H      -0.507970     -6.160595      7.399574
  H      -0.161757     -6.546657      5.719116
  H      -0.555676     -3.742781      6.904826
  H      -0.537989     -4.052994      5.170953
  H       1.753843     -5.002585      5.347814
  H       1.571386     -4.173021      8.286310
  H       1.705065     -5.832737      7.688490
  H       3.925235     -4.967215      8.447138
  H       3.936844     -5.361714      6.723522
  H       5.062690     -3.180325      7.085910
  H       3.638822     -2.555269      7.930606
  H       3.644429     -1.736711      5.586070
  H       3.760649     -3.394177      4.979556
  H       1.407090     -2.596611      4.847798
  H       1.410912     -2.220233      6.574302
  N      -3.787881     -3.064603      5.113005
  N      -3.652949     -2.145443      5.949457
  H      -4.252691     -2.294038      6.778520
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860220388835
  N      -3.190425     -3.309193      2.245710
  C      -3.508008     -3.981631      0.974747
  C      -3.147425     -5.449686      1.059156
  N      -3.804376     -6.025710      2.247839
  C      -5.217459     -6.353155      1.985510
  C      -6.009739     -6.225835      3.268988
  N      -5.751170     -4.933150      3.924673
  Mo     -3.830384     -4.336570      3.869394
  N      -2.616948     -5.698473      4.720706
  C      -1.978768     -6.588033      3.735833
  C      -3.040821     -7.157783      2.812756
  H      -1.441239     -7.420323      4.212363
  H      -1.220016     -6.043414      3.141701
  H      -3.730804     -7.778251      3.401736
  H      -2.614608     -7.778492      2.003109
  H      -7.072987     -6.340225      3.007299
  H      -5.767817     -7.064589      3.950610
  H      -5.600447     -5.623689      1.258718
  H      -5.311986     -7.362776      1.544031
  H      -2.945753     -3.546774      0.135299
  H      -4.577024     -3.861437      0.714933
  H      -2.061178     -5.541888      1.190887
  H      -3.434510     -6.005047      0.146568
  C      -3.452424     -1.096404      1.153105
  C      -2.544433     -1.984878      2.026147
  C      -2.312665     -1.256277      3.345923
  C      -1.171416     -2.159649      1.314697
  C      -0.147921     -2.991592      2.086143
  C       1.032019     -3.497881      1.250547
  C       0.653595     -4.620970      0.279052
  C       1.813198     -4.945757     -0.683800
  C       3.192054     -4.730093     -0.025476
  C       3.116983     -4.997492      1.478868
  C       2.171309     -3.993380      2.168505
  C      -6.662093     -3.215303      5.493326
  C      -6.981452     -4.374184      4.552820
  C      -7.706299     -5.442213      5.398907
  C      -7.935430     -3.866683      3.434669
  C      -7.378637     -2.702595      2.612457
  C      -8.066328     -2.469099      1.258435
  C      -9.586748     -2.299892      1.360108
  C     -10.182108     -1.797036      0.029682
  C      -9.416688     -2.344396     -1.195033
  C      -8.790276     -3.703920     -0.880084
  C      -7.726546     -3.569707      0.226057
  C      -3.003175     -5.128549      7.111149
  C      -2.237950     -6.011614      6.123917
  C      -2.637045     -7.468387      6.449861
  C      -0.713547     -5.841267      6.351919
  C      -0.179280     -4.426568      6.130155
  C       1.349444     -4.318049      6.134277
  C       1.980410     -4.773657      7.457548
  C       3.505425     -4.629669      7.452457
  C       3.937032     -3.200814      7.112400
  C       3.317993     -2.739356      5.790307
  C       1.795159     -2.885855      5.809479
  H      -4.438255     -0.988243      1.628845
  H      -3.600586     -1.508675      0.144934
  H      -3.009030     -0.096111      1.041910
  H      -1.748659     -0.332126      3.150188
  H      -1.743637     -1.864569      4.058902
  H      -3.259251     -0.987781      3.825983
  H      -1.327217     -2.592104      0.313464
  H      -0.763867     -1.150869      1.134733
  H      -0.657350     -3.858770      2.541988
  H       0.246793     -2.397034      2.925300
  H       1.411320     -2.650039      0.649296
  H      -0.248723     -4.365397     -0.297034
  H       0.392837     -5.513767      0.875773
  H       1.721936     -5.988999     -1.025917
  H       1.733709     -4.316417     -1.584318
  H       3.526422     -3.691626     -0.185946
  H       3.946297     -5.373817     -0.502639
  H       2.752103     -6.026376      1.637687
  H       4.116818     -4.953807      1.936610
  H       1.725736     -4.463013      3.061310
  H       2.740301     -3.123781      2.534088
  H      -6.062105     -3.570067      6.341958
  H      -6.112964     -2.412819      4.992615
  H      -7.604296     -2.803498      5.883654
  H      -8.544315     -4.979471      5.939281
  H      -7.014533     -5.870095      6.139872
  H      -8.117574     -6.262277      4.795674
  H      -8.888888     -3.576779      3.905362
  H      -8.176956     -4.711360      2.768879
  H      -7.447707     -1.774172      3.201850
  H      -6.302697     -2.878232      2.437245
  H      -7.664531     -1.516163      0.867928
  H      -9.840214     -1.605042      2.176523
  H     -10.038358     -3.268556      1.631047
  H     -10.166338     -0.695967      0.008858
  H     -11.241534     -2.092772     -0.029814
  H     -10.088129     -2.413254     -2.064119
  H      -8.613870     -1.644366     -1.481003
  H      -9.584253     -4.397022     -0.554143
  H      -8.345482     -4.149936     -1.782767
  H      -6.745818     -3.339313     -0.221842
  H      -7.612068     -4.539562      0.737054
  H      -2.793341     -5.471910      8.134905
  H      -2.716451     -4.076566      7.035807
  H      -4.086099     -5.203029      6.933743
  H      -2.109438     -8.209676      5.834062
  H      -2.402122     -7.692049      7.500663
  H      -3.718958     -7.599412      6.301029
  H      -0.495743     -6.172897      7.380020
  H      -0.170886     -6.538912      5.690801
  H      -0.578402     -3.747549      6.902130
  H      -0.561074     -4.047724      5.166730
  H       1.739089     -4.979706      5.334277
  H       1.556640     -4.161302      8.275573
  H       1.705879     -5.817841      7.672374
  H       3.918389     -4.932822      8.427721
  H       3.929421     -5.321643      6.702752
  H       5.035571     -3.131230      7.068719
  H       3.608607     -2.522236      7.919923
  H       3.597979     -1.694910      5.579258
  H       3.729061     -3.348635      4.965476
  H       1.368423     -2.575333      4.842794
  H       1.371561     -2.205038      6.570399
  N      -3.802615     -3.071515      5.125208
  N      -3.674416     -2.147445      5.957823
  H      -4.219495     -2.331929      6.817039
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860282657997
  N      -3.184014     -3.306345      2.255010
  C      -3.501504     -3.969869      0.979869
  C      -3.140317     -5.438361      1.058767
  N      -3.802741     -6.018282      2.243112
  C      -5.214573     -6.345559      1.972180
  C      -6.012375     -6.226607      3.253016
  N      -5.755766     -4.938210      3.918135
  Mo     -3.835482     -4.337796      3.871311
  N      -2.621853     -5.698615      4.724031
  C      -1.983217     -6.586303      3.738616
  C      -3.042383     -7.152015      2.809581
  H      -1.450048     -7.422302      4.213628
  H      -1.221707     -6.041084      3.148507
  H      -3.735196     -7.773753      3.393936
  H      -2.612416     -7.771339      2.000774
  H      -7.074809     -6.338239      2.986542
  H      -5.774497     -7.070457      3.929780
  H      -5.595471     -5.612065      1.248539
  H      -5.305614     -7.352651      1.524297
  H      -2.940251     -3.529213      0.142950
  H      -4.570813     -3.850067      0.720784
  H      -2.054469     -5.531287      1.194161
  H      -3.424702     -5.990577      0.143437
  C      -3.429628     -1.075813      1.193940
  C      -2.525671     -1.986340      2.048605
  C      -2.273223     -1.279010      3.376274
  C      -1.159303     -2.168438      1.326158
  C      -0.140020     -3.013042      2.088832
  C       1.035266     -3.520969      1.248237
  C       0.647520     -4.631695      0.266340
  C       1.804847     -4.957000     -0.699487
  C       3.185307     -4.757018     -0.039490
  C       3.108913     -5.038143      1.462300
  C       2.170655     -4.033585      2.161641
  C      -6.678580     -3.237512      5.502309
  C      -6.989320     -4.388273      4.548665
  C      -7.713583     -5.467322      5.381372
  C      -7.942040     -3.873464      3.432592
  C      -7.385067     -2.703385      2.618672
  C      -8.068660     -2.465953      1.263293
  C      -9.589852     -2.301037      1.359923
  C     -10.181482     -1.795445      0.028785
  C      -9.409514     -2.336101     -1.194921
  C      -8.780599     -3.695113     -0.882697
  C      -7.722240     -3.562620      0.228860
  C      -3.004606     -5.122690      7.113068
  C      -2.238664     -6.006447      6.127400
  C      -2.629835     -7.463509      6.463545
  C      -0.713817     -5.829226      6.348075
  C      -0.185403     -4.413182      6.120886
  C       1.343108     -4.298391      6.127146
  C       1.973495     -4.744580      7.453995
  C       3.497990     -4.594812      7.450678
  C       3.924816     -3.165982      7.104779
  C       3.306443     -2.713043      5.779448
  C       1.784012     -2.865784      5.796257
  H      -4.409418     -0.960357      1.680441
  H      -3.592739     -1.475402      0.182702
  H      -2.974896     -0.079795      1.089203
  H      -1.685303     -0.367682      3.190800
  H      -1.718857     -1.911215      4.080367
  H      -3.211254     -0.991493      3.862423
  H      -1.324624     -2.594596      0.323824
  H      -0.744862     -1.161808      1.149652
  H      -0.654461     -3.880439      2.539218
  H       0.259828     -2.427431      2.931829
  H       1.421330     -2.670775      0.654461
  H      -0.252583     -4.362813     -0.307335
  H       0.379156     -5.528110      0.854322
  H       1.705859     -5.996737     -1.050280
  H       1.730225     -4.319654     -1.594863
  H       3.526595     -3.719202     -0.190074
  H       3.935186     -5.401096     -0.523168
  H       2.736663     -6.065880      1.611704
  H       4.109359     -5.006128      1.919824
  H       1.721334     -4.507975      3.050211
  H       2.745831     -3.171457      2.535412
  H      -6.078622     -3.597861      6.348656
  H      -6.132738     -2.425478      5.013379
  H      -7.624360     -2.835897      5.894834
  H      -8.557200     -5.013058      5.920404
  H      -7.023812     -5.896892      6.123428
  H      -8.117203     -6.285275      4.769863
  H      -8.896146     -3.587456      3.904420
  H      -8.183175     -4.713548      2.760433
  H      -7.457603     -1.777775      3.212141
  H      -6.308368     -2.876843      2.446395
  H      -7.667900     -1.510651      0.877300
  H      -9.848185     -1.609330      2.177622
  H     -10.040026     -3.271677      1.626579
  H     -10.168647     -0.694175      0.011746
  H     -11.239944     -2.093790     -0.035904
  H     -10.077319     -2.403434     -2.067016
  H      -8.607579     -1.632473     -1.474834
  H      -9.574077     -4.391966     -0.563381
  H      -8.330377     -4.136189     -1.785244
  H      -6.739624     -3.328763     -0.213315
  H      -7.608458     -4.533984      0.737482
  H      -2.786933     -5.457941      8.137953
  H      -2.725614     -4.069206      7.030251
  H      -4.088095     -5.206356      6.942428
  H      -2.091429     -8.206551      5.859202
  H      -2.401414     -7.675442      7.518109
  H      -3.709553     -7.604352      6.307736
  H      -0.488360     -6.159400      7.375093
  H      -0.173552     -6.526145      5.683898
  H      -0.589001     -3.731990      6.888703
  H      -0.566680     -4.040002      5.154963
  H       1.736917     -4.962663      5.331168
  H       1.546069     -4.129373      8.268110
  H       1.702838     -5.788711      7.674279
  H       3.910623     -4.892010      8.428032
  H       3.925744     -5.288767      6.704800
  H       5.023263     -3.092611      7.062787
  H       3.592553     -2.484673      7.908575
  H       3.582691     -1.668463      5.563850
  H       3.721269     -3.324695      4.958197
  H       1.357529     -2.561490      4.827351
  H       1.355762     -2.183091      6.553033
  N      -3.816632     -3.074065      5.130900
  N      -3.700614     -2.147100      5.961223
  H      -4.210511     -2.357086      6.836840
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860304315984
  N      -3.183368     -3.311549      2.241722
  C      -3.504103     -3.976438      0.968154
  C      -3.144960     -5.445414      1.050988
  N      -3.807416     -6.020119      2.237978
  C      -5.220416     -6.345198      1.969046
  C      -6.016912     -6.222931      3.250496
  N      -5.756086     -4.933888      3.913533
  Mo     -3.835104     -4.337174      3.861158
  N      -2.622223     -5.695628      4.717438
  C      -1.987316     -6.587116      3.733973
  C      -3.049168     -7.153519      2.808260
  H      -1.454443     -7.422656      4.210383
  H      -1.225691     -6.045664      3.140246
  H      -3.742621     -7.771897      3.395418
  H      -2.620783     -7.776897      2.001639
  H      -7.079807     -6.332928      2.985319
  H      -5.780617     -7.066916      3.927705
  H      -5.600641     -5.611983      1.244916
  H      -5.313847     -7.352673      1.522451
  H      -2.945131     -3.538348      0.128569
  H      -4.573893     -3.857036      0.710754
  H      -2.059149     -5.539972      1.184949
  H      -3.432035     -6.000218      0.137992
  C      -3.427579     -1.082008      1.176481
  C      -2.525401     -1.991357      2.034311
  C      -2.275776     -1.282181      3.361760
  C      -1.156466     -2.174265      1.316190
  C      -0.136780     -3.010741      2.086993
  C       1.046455     -3.512590      1.253550
  C       0.671518     -4.627399      0.271278
  C       1.836217     -4.946177     -0.688166
  C       3.211857     -4.734003     -0.021915
  C       3.130651     -5.013854      1.479811
  C       2.180847     -4.016096      2.173359
  C      -6.674693     -3.228279      5.496365
  C      -6.987758     -4.381740      4.546745
  C      -7.708947     -5.458671      5.384864
  C      -7.945636     -3.869245      3.433870
  C      -7.391605     -2.703406      2.611514
  C      -8.085464     -2.468896      1.260629
  C      -9.605038     -2.296734      1.369403
  C     -10.205625     -1.794476      0.040882
  C      -9.446007     -2.343715     -1.186829
  C      -8.821040     -3.704422     -0.873993
  C      -7.753219     -3.572502      0.228666
  C      -3.001699     -5.114506      7.106527
  C      -2.238425     -6.001351      6.121446
  C      -2.632857     -7.457280      6.460270
  C      -0.713155     -5.829069      6.342228
  C      -0.177795     -4.415674      6.114277
  C       1.351310     -4.307296      6.128457
  C       1.972734     -4.755622      7.459043
  C       3.498030     -4.613877      7.463207
  C       3.933766     -3.187295      7.119412
  C       3.324572     -2.731551      5.790786
  C       1.801204     -2.876528      5.799934
  H      -4.407673     -0.964865      1.662067
  H      -3.589680     -1.484374      0.166053
  H      -2.972553     -0.086266      1.069562
  H      -1.683305     -0.373607      3.177045
  H      -1.726295     -1.915676      4.068663
  H      -3.214189     -0.989989      3.844541
  H      -1.317042     -2.607335      0.316182
  H      -0.745111     -1.167116      1.134998
  H      -0.647668     -3.880062      2.537599
  H       0.254315     -2.420552      2.930881
  H       1.430248     -2.660620      0.660731
  H      -0.227414     -4.365371     -0.307489
  H       0.406074     -5.524925      0.859052
  H       1.746844     -5.987484     -1.037095
  H       1.761268     -4.311530     -1.585519
  H       3.545265     -3.693513     -0.172295
  H       3.969440     -5.372351     -0.501311
  H       2.766327     -6.044541      1.629033
  H       4.128743     -4.973123      1.941946
  H       1.730918     -4.493076      3.060268
  H       2.747173     -3.148928      2.549287
  H      -6.072630     -3.585131      6.342966
  H      -6.130350     -2.416540      5.005173
  H      -7.620074     -2.826662      5.890153
  H      -8.551246     -5.003108      5.925076
  H      -7.016698     -5.885404      6.126377
  H      -8.114082     -6.278828      4.777222
  H      -8.896053     -3.579093      3.910777
  H      -8.194055     -4.711372      2.766834
  H      -7.456144     -1.775431      3.202288
  H      -6.316830     -2.880965      2.431587
  H      -7.683949     -1.517143      0.866645
  H      -9.853381     -1.599987      2.186046
  H     -10.057461     -3.264007      1.644656
  H     -10.188202     -0.693275      0.018773
  H     -11.265958     -2.088383     -0.013750
  H     -10.121293     -2.411484     -2.053197
  H      -8.643199     -1.644792     -1.476172
  H      -9.615399     -4.396056     -0.545428
  H      -8.380264     -4.151566     -1.778303
  H      -6.772612     -3.346603     -0.222216
  H      -7.641098     -4.541824      0.741517
  H      -2.786097     -5.450361      8.131687
  H      -2.718260     -4.062109      7.024271
  H      -4.085383     -5.194673      6.935205
  H      -2.093341     -8.203317      5.860352
  H      -2.408587     -7.666084      7.516304
  H      -3.712334     -7.597052      6.301156
  H      -0.488954     -6.159303      7.369566
  H      -0.176098     -6.529601      5.678887
  H      -0.582549     -3.730887      6.878465
  H      -0.552372     -4.043020      5.145601
  H       1.746457     -4.973888      5.335012
  H       1.544578     -4.137448      8.270641
  H       1.695550     -5.798146      7.679114
  H       3.904631     -4.913249      8.442525
  H       3.925779     -5.310198      6.719415
  H       5.032870     -3.119528      7.083107
  H       3.601017     -2.504047      7.921467
  H       3.607474     -1.688501      5.576121
  H       3.740446     -3.345782      4.971868
  H       1.380674     -2.569722      4.829286
  H       1.372566     -2.191778      6.554746
  N      -3.813107     -3.068216      5.116084
  N      -3.699506     -2.136467      5.940462
  H      -4.197709     -2.349362      6.822577
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860316329450
  N      -3.183668     -3.302994      2.243949
  C      -3.502842     -3.965501      0.969233
  C      -3.141606     -5.434150      1.050188
  N      -3.802618     -6.011427      2.236343
  C      -5.215148     -6.337762      1.967831
  C      -6.011295     -6.219064      3.249658
  N      -5.751880     -4.930557      3.913984
  Mo     -3.832442     -4.332151      3.861371
  N      -2.617550     -5.688681      4.715086
  C      -1.981484     -6.577106      3.730611
  C      -3.042737     -7.144270      2.805037
  H      -1.444996     -7.411226      4.205570
  H      -1.221513     -6.033859      3.136147
  H      -3.735021     -7.764721      3.391343
  H      -2.613231     -7.765901      1.997606
  H      -7.073978     -6.330737      2.984628
  H      -5.773715     -7.063931      3.925341
  H      -5.596478     -5.603558      1.245308
  H      -5.307614     -7.344355      1.518950
  H      -2.943880     -3.525660      0.130489
  H      -4.572513     -3.847098      0.710482
  H      -2.055575     -5.527298      1.183514
  H      -3.428326     -5.988321      0.136630
  C      -3.423606     -1.070243      1.183682
  C      -2.523351     -1.983313      2.039327
  C      -2.270090     -1.276603      3.367260
  C      -1.156093     -2.170794      1.319690
  C      -0.141285     -3.015806      2.087353
  C       1.040347     -3.518672      1.252299
  C       0.660930     -4.626495      0.263792
  C       1.824692     -4.945726     -0.696644
  C       3.200913     -4.742355     -0.028964
  C       3.118354     -5.029648      1.471234
  C       2.172117     -4.032151      2.169869
  C      -6.673148     -3.221707      5.491133
  C      -6.984453     -4.378742      4.545733
  C      -7.703416     -5.454584      5.387016
  C      -7.943403     -3.870592      3.432006
  C      -7.390183     -2.708135      2.604411
  C      -8.087078     -2.477124      1.254426
  C      -9.605940     -2.301321      1.366636
  C     -10.208852     -1.802200      0.037951
  C      -9.453340     -2.356889     -1.189840
  C      -8.830917     -3.718089     -0.874252
  C      -7.760257     -3.585485      0.225592
  C      -3.001264     -5.115330      7.105140
  C      -2.235247     -5.998185      6.118480
  C      -2.628671     -7.455998      6.450981
  C      -0.710798     -5.825750      6.341797
  C      -0.174277     -4.412507      6.116761
  C       1.354884     -4.305094      6.135468
  C       1.972699     -4.756152      7.466907
  C       3.498164     -4.616654      7.474488
  C       3.936595     -3.190204      7.133756
  C       3.330790     -2.731716      5.804543
  C       1.807316     -2.874351      5.810557
  H      -4.402526     -0.950492      1.671008
  H      -3.588008     -1.471078      0.173080
  H      -2.965842     -0.075728      1.077144
  H      -1.676733     -0.368598      3.182426
  H      -1.719512     -1.911715      4.071659
  H      -3.206572     -0.983849      3.853196
  H      -1.319452     -2.600071      0.318510
  H      -0.739431     -1.165301      1.141054
  H      -0.655960     -3.885288      2.533217
  H       0.251058     -2.432182      2.935280
  H       1.428742     -2.665239      0.664630
  H      -0.236481     -4.357359     -0.314041
  H       0.390615     -5.525861      0.846600
  H       1.731002     -5.984974     -1.050536
  H       1.752815     -4.306761     -1.591196
  H       3.538371     -3.702388     -0.173940
  H       3.956253     -5.380873     -0.511677
  H       2.750406     -6.059810      1.615232
  H       4.116479     -4.995179      1.933867
  H       1.720157     -4.512199      3.054092
  H       2.741498     -3.169225      2.551103
  H      -6.072369     -3.573715      6.340785
  H      -6.128584     -2.410955      4.998554
  H      -7.619660     -2.819704      5.881926
  H      -8.546303     -4.999262      5.926607
  H      -7.010193     -5.878411      6.129258
  H      -8.107462     -6.276679      4.781357
  H      -8.892980     -3.578159      3.909328
  H      -8.194089     -4.715152      2.769077
  H      -7.451687     -1.778286      3.192545
  H      -6.315953     -2.887121      2.422587
  H      -7.684775     -1.527644      0.855888
  H      -9.850801     -1.601345      2.181591
  H     -10.059933     -3.266562      1.646421
  H     -10.189426     -0.701103      0.012151
  H     -11.269932     -2.094027     -0.013133
  H     -10.130815     -2.425555     -2.054432
  H      -8.649671     -1.660664     -1.483276
  H      -9.626354     -4.406562     -0.541597
  H      -8.393624     -4.169457     -1.778134
  H      -6.779799     -3.364714     -0.228212
  H      -7.650049     -4.553047      0.742013
  H      -2.789762     -5.456255      8.129445
  H      -2.716377     -4.062764      7.029021
  H      -4.084296     -5.193936      6.929513
  H      -2.087951     -8.199500      5.848941
  H      -2.405638     -7.668562      7.506537
  H      -3.707888     -7.596024      6.290046
  H      -0.488269     -6.157572      7.368970
  H      -0.172762     -6.525837      5.678671
  H      -0.581136     -3.727839      6.880040
  H      -0.546002     -4.038760      5.147483
  H       1.751770     -4.970653      5.342029
  H       1.543718     -4.138387      8.278406
  H       1.693336     -5.798402      7.685364
  H       3.902673     -4.918439      8.453930
  H       3.926375     -5.312418      6.730425
  H       5.035877     -3.123776      7.099988
  H       3.603296     -2.507635      7.936159
  H       3.615946     -1.688947      5.591569
  H       3.747379     -3.345578      4.985633
  H       1.388671     -2.564882      4.839930
  H       1.378274     -2.190467      6.565950
  N      -3.812039     -3.066730      5.119122
  N      -3.701446     -2.137260      5.946622
  H      -4.203270     -2.352810      6.825892
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860322372309
  N      -3.185772     -3.305167      2.248024
  C      -3.505896     -3.965539      0.972658
  C      -3.145723     -5.434740      1.051724
  N      -3.806288     -6.012619      2.237703
  C      -5.218679     -6.338881      1.969297
  C      -6.014398     -6.221419      3.251244
  N      -5.754975     -4.933294      3.915977
  Mo     -3.835652     -4.335568      3.863808
  N      -2.620508     -5.691565      4.716068
  C      -1.985087     -6.579610      3.730930
  C      -3.046694     -7.145981      2.805449
  H      -1.448054     -7.413897      4.204898
  H      -1.225279     -6.036752      3.135888
  H      -3.739091     -7.766591      3.391412
  H      -2.617461     -7.767350      1.997639
  H      -7.077043     -6.333554      2.986269
  H      -5.776509     -7.066651      3.926408
  H      -5.600214     -5.604014      1.247498
  H      -5.311221     -7.344989      1.519293
  H      -2.947168     -3.525103      0.134019
  H      -4.575633     -3.846118      0.714311
  H      -2.059727     -5.528774      1.184176
  H      -3.433460     -5.987911      0.137890
  C      -3.421897     -1.071992      1.189269
  C      -2.523124     -1.986077      2.044915
  C      -2.269646     -1.279646      3.372872
  C      -1.155502     -2.174612      1.325786
  C      -0.141417     -3.020724      2.093280
  C       1.042201     -3.520425      1.259232
  C       0.666203     -4.628689      0.269899
  C       1.831309     -4.944911     -0.689809
  C       3.206473     -4.737451     -0.021414
  C       3.124141     -5.025686      1.478625
  C       2.174584     -4.031458      2.177371
  C      -6.676592     -3.225840      5.493470
  C      -6.987845     -4.381695      4.546964
  C      -7.708345     -5.458167      5.385973
  C      -7.944778     -3.871509      3.432524
  C      -7.388896     -2.709087      2.606909
  C      -8.083046     -2.476092      1.255941
  C      -9.601888     -2.298690      1.365765
  C     -10.201788     -1.796952      0.036720
  C      -9.444582     -2.350775     -1.190360
  C      -8.824733     -3.713304     -0.875493
  C      -7.755949     -3.583917      0.226581
  C      -3.002329     -5.114926      7.104332
  C      -2.236615     -5.999637      6.119038
  C      -2.629602     -7.457063      6.453900
  C      -0.712214     -5.825611      6.340166
  C      -0.176598     -4.413036      6.109278
  C       1.352468     -4.304682      6.126401
  C       1.972267     -4.748908      7.459183
  C       3.497703     -4.609031      7.463421
  C       3.935235     -3.184228      7.114627
  C       3.326801     -2.732582      5.784274
  C       1.803520     -2.875334      5.794191
  H      -4.400520     -0.950678      1.676783
  H      -3.586798     -1.472857      0.178808
  H      -2.962700     -0.078199      1.082523
  H      -1.674981     -0.372492      3.187981
  H      -1.719977     -1.915316      4.077372
  H      -3.205720     -0.985513      3.858578
  H      -1.318902     -2.603327      0.324365
  H      -0.737640     -1.169580      1.147420
  H      -0.655974     -3.891654      2.536058
  H       0.248533     -2.438979      2.943641
  H       1.429278     -2.665772      0.672546
  H      -0.231449     -4.361543     -0.308456
  H       0.397581     -5.528893      0.852139
  H       1.740745     -5.984541     -1.043326
  H       1.758126     -4.306566     -1.584675
  H       3.540661     -3.696378     -0.165797
  H       3.964057     -5.373304     -0.504100
  H       2.759484     -6.057079      1.622123
  H       4.121958     -4.988303      1.941675
  H       1.723564     -4.513260      3.061115
  H       2.741304     -3.167197      2.559481
  H      -6.078528     -3.578706      6.344608
  H      -6.129429     -2.415739      5.002719
  H      -7.623366     -2.822534      5.882284
  H      -8.551890     -5.003405      5.924973
  H      -7.016383     -5.883377      6.128559
  H      -8.111678     -6.279109      4.778310
  H      -8.894487     -3.578212      3.909030
  H      -8.195984     -4.715033      2.768595
  H      -7.450422     -1.779802      3.195892
  H      -6.314452     -2.888631      2.426965
  H      -7.678992     -1.526695      0.859092
  H      -9.847413     -1.599604      2.181255
  H     -10.057600     -3.263762      1.643231
  H     -10.181229     -0.695862      0.012515
  H     -11.263044     -2.087622     -0.016794
  H     -10.120444     -2.417219     -2.056368
  H      -8.639397     -1.655272     -1.481247
  H      -9.621876     -4.400978     -0.545286
  H      -8.386500     -4.164098     -1.779161
  H      -6.774160     -3.364759     -0.225105
  H      -7.648637     -4.552175      0.742277
  H      -2.791029     -5.454235      8.129187
  H      -2.716622     -4.062621      7.026462
  H      -4.085350     -5.193258      6.928633
  H      -2.089458     -8.201367      5.852466
  H      -2.405869     -7.668142      7.509643
  H      -3.708932     -7.597221      6.293891
  H      -0.488498     -6.153742      7.368233
  H      -0.174409     -6.527583      5.678977
  H      -0.583678     -3.725254      6.869624
  H      -0.548950     -4.043480      5.138561
  H       1.749070     -4.973504      5.335665
  H       1.544443     -4.127118      8.268181
  H       1.693523     -5.790047      7.683412
  H       3.904089     -4.905854      8.443566
  H       3.924734     -5.308427      6.722119
  H       5.034415     -3.117708      7.078426
  H       3.603396     -2.497684      7.914193
  H       3.611452     -1.690912      5.565422
  H       3.741754     -3.350544      4.967599
  H       1.382811     -2.570177      4.823035
  H       1.375965     -2.188213      6.547455
  N      -3.816062     -3.072114      5.123681
  N      -3.708013     -2.143488      5.952588
  H      -4.213568     -2.359127      6.829556
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860326535528
  N      -3.184724     -3.309953      2.246383
  C      -3.505089     -3.970601      0.971411
  C      -3.146092     -5.440018      1.051136
  N      -3.806804     -6.016421      2.237741
  C      -5.219035     -6.343047      1.969475
  C      -6.014607     -6.224334      3.251276
  N      -5.755578     -4.935617      3.914871
  Mo     -3.836153     -4.338388      3.862484
  N      -2.620798     -5.693056      4.715926
  C      -1.985727     -6.582291      3.731521
  C      -3.047385     -7.149271      2.806504
  H      -1.449132     -7.416496      4.206133
  H      -1.225524     -6.040612      3.135975
  H      -3.740053     -7.769122      3.392930
  H      -2.618341     -7.771496      1.999268
  H      -7.077249     -6.337098      2.986490
  H      -5.776490     -7.068748      3.927375
  H      -5.600553     -5.608941      1.246881
  H      -5.311398     -7.349559      1.520322
  H      -2.946075     -3.530871      0.132592
  H      -4.574746     -3.850580      0.713032
  H      -2.060164     -5.534845      1.183443
  H      -3.434433     -5.993683      0.137834
  C      -3.418438     -1.076015      1.189094
  C      -2.520623     -1.991576      2.044054
  C      -2.267279     -1.287252      3.373168
  C      -1.152866     -2.180589      1.325214
  C      -0.140361     -3.030151      2.090971
  C       1.044261     -3.527188      1.256919
  C       0.669265     -4.632869      0.264360
  C       1.835151     -4.946742     -0.695104
  C       3.209681     -4.740245     -0.025251
  C       3.126446     -5.032317      1.473996
  C       2.175996     -4.040297      2.174692
  C      -6.677272     -3.230743      5.494887
  C      -6.988470     -4.384946      4.546561
  C      -7.708760     -5.462881      5.383737
  C      -7.945380     -3.873015      3.432827
  C      -7.390854     -2.707105      2.611329
  C      -8.084239     -2.470670      1.260685
  C      -9.603530     -2.296679      1.369803
  C     -10.203226     -1.790896      0.042226
  C      -9.443693     -2.338227     -1.186271
  C      -8.821431     -3.700763     -0.876282
  C      -7.754074     -3.573836      0.227465
  C      -3.001985     -5.116315      7.104772
  C      -2.235958     -6.000025      6.118901
  C      -2.626770     -7.457804      6.453990
  C      -0.711667     -5.823507      6.338836
  C      -0.178991     -4.409709      6.108669
  C       1.349776     -4.297861      6.127352
  C       1.969516     -4.741299      7.460336
  C       3.494630     -4.598044      7.465708
  C       3.929405     -3.172197      7.117693
  C       3.320676     -2.721231      5.787256
  C       1.797759     -2.867358      5.796278
  H      -4.396887     -0.953896      1.676694
  H      -3.583842     -1.475993      0.178403
  H      -2.958101     -0.082692      1.082998
  H      -1.671572     -0.380500      3.189811
  H      -1.718746     -1.924438      4.077307
  H      -3.203386     -0.992820      3.858705
  H      -1.316597     -2.606789      0.322757
  H      -0.733067     -1.175999      1.149096
  H      -0.656225     -3.902630      2.529012
  H       0.248215     -2.452346      2.944597
  H       1.431657     -2.670899      0.672891
  H      -0.227933     -4.364318     -0.314050
  H       0.400163     -5.534502      0.844095
  H       1.745226     -5.985715     -1.050644
  H       1.762418     -4.306750     -1.588796
  H       3.543429     -3.698665     -0.166762
  H       3.967905     -5.374475     -0.509018
  H       2.762193     -6.064225      1.614600
  H       4.123902     -4.995669      1.937824
  H       1.724489     -4.524610      3.056833
  H       2.742168     -3.176932      2.559511
  H      -6.079866     -3.585098      6.345759
  H      -6.129505     -2.420229      5.005555
  H      -7.624000     -2.827555      5.883894
  H      -8.552542     -5.009331      5.923325
  H      -7.016828     -5.889154      6.125681
  H      -8.111669     -6.282861      4.774526
  H      -8.895781     -3.582490      3.909586
  H      -8.194964     -4.714916      2.766258
  H      -7.454741     -1.779937      3.203376
  H      -6.315878     -2.883705      2.431795
  H      -7.681698     -1.519029      0.867734
  H      -9.851198     -1.601374      2.187829
  H     -10.057565     -3.263753      1.642913
  H     -10.185095     -0.689702      0.022446
  H     -11.263760     -2.083704     -0.013497
  H     -10.118514     -2.402527     -2.053225
  H      -8.639622     -1.639994     -1.473582
  H      -9.617533     -4.391364     -0.549764
  H      -8.381373     -4.146973     -1.781305
  H      -6.772152     -3.351336     -0.222260
  H      -7.645682     -4.543937      0.739453
  H      -2.789514     -5.455455      8.129466
  H      -2.717325     -4.063843      7.026696
  H      -4.085019     -5.195606      6.929837
  H      -2.086345     -8.201136      5.851714
  H      -2.401706     -7.668860      7.509471
  H      -3.706048     -7.599196      6.295001
  H      -0.486808     -6.151863      7.366581
  H      -0.172755     -6.523903      5.676983
  H      -0.588503     -3.723041      6.868653
  H      -0.551181     -4.040593      5.137649
  H       1.748666     -4.965265      5.336568
  H       1.539661     -4.120808      8.269213
  H       1.692948     -5.783132      7.683947
  H       3.900945     -4.894373      8.445996
  H       3.923691     -5.296224      6.724469
  H       5.028429     -3.103301      7.082106
  H       3.595680     -2.486725      7.917354
  H       3.603148     -1.678839      5.569094
  H       3.737404     -3.337784      4.970468
  H       1.377072     -2.562394      4.825072
  H       1.368313     -2.181692      6.549756
  N      -3.816226     -3.073151      5.120045
  N      -3.709034     -2.142755      5.947432
  H      -4.216559     -2.355495      6.823780
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860330154946
  N      -3.184774     -3.306545      2.246560
  C      -3.505445     -3.966205      0.971137
  C      -3.147520     -5.435944      1.049883
  N      -3.808293     -6.012335      2.236599
  C      -5.220590     -6.338867      1.968139
  C      -6.015906     -6.220920      3.250184
  N      -5.756824     -4.932547      3.914684
  Mo     -3.836974     -4.335713      3.862082
  N      -2.620989     -5.690210      4.714890
  C      -1.986743     -6.579402      3.729640
  C      -3.049002     -7.145685      2.804731
  H      -1.450578     -7.414312      4.203501
  H      -1.226324     -6.038030      3.134150
  H      -3.741727     -7.765366      3.391281
  H      -2.620560     -7.767907      1.997206
  H      -7.078520     -6.333639      2.985214
  H      -5.777674     -7.065701      3.925763
  H      -5.602207     -5.604260      1.246062
  H      -5.313046     -7.345050      1.518295
  H      -2.946261     -3.526283      0.132516
  H      -4.575044     -3.845443      0.713044
  H      -2.061592     -5.531646      1.181705
  H      -3.436658     -5.988948      0.136492
  C      -3.415211     -1.071761      1.189799
  C      -2.519165     -1.988928      2.044943
  C      -2.265703     -1.285654      3.374684
  C      -1.151427     -2.179527      1.326699
  C      -0.141141     -3.032577      2.091393
  C       1.044453     -3.527272      1.257400
  C       0.670081     -4.630726      0.262162
  C       1.836560     -4.942817     -0.697212
  C       3.210619     -4.737228     -0.026171
  C       3.126597     -5.032686      1.472384
  C       2.175564     -4.042354      2.174816
  C      -6.678602     -3.226403      5.493005
  C      -6.989865     -4.382136      4.546473
  C      -7.708956     -5.458942      5.386197
  C      -7.948044     -3.872787      3.432531
  C      -7.395877     -2.706964      2.609304
  C      -8.090145     -2.473804      1.258579
  C      -9.609866     -2.303434      1.368072
  C     -10.211373     -1.800520      0.040209
  C      -9.450788     -2.347082     -1.187963
  C      -8.825063     -3.707808     -0.876867
  C      -7.757730     -3.577282      0.226541
  C      -2.997610     -5.111846      7.104425
  C      -2.234286     -5.996990      6.117616
  C      -2.626984     -7.453829      6.454279
  C      -0.709297     -5.822927      6.336139
  C      -0.173671     -4.410202      6.105419
  C       1.355303     -4.301143      6.128223
  C       1.970203     -4.744666      7.463407
  C       3.495594     -4.604441      7.473293
  C       3.934268     -3.179689      7.125686
  C       3.330432     -2.728449      5.793113
  C       1.807120     -2.871635      5.797591
  H      -4.393626     -0.948085      1.677037
  H      -3.580980     -1.471345      0.178993
  H      -2.953100     -0.079211      1.084009
  H      -1.668106     -0.379977      3.192181
  H      -1.719036     -1.924208      4.079130
  H      -3.201779     -0.989581      3.859267
  H      -1.315589     -2.603983      0.323501
  H      -0.729210     -1.175641      1.152498
  H      -0.658832     -3.906287      2.524773
  H       0.245955     -2.458518      2.948117
  H       1.432112     -2.669563      0.675650
  H      -0.226728     -4.360683     -0.316217
  H       0.400508     -5.533529      0.839816
  H       1.747080     -5.981309     -1.054284
  H       1.764239     -4.301477     -1.589962
  H       3.544077     -3.695216     -0.165159
  H       3.969314     -5.370214     -0.510832
  H       2.762511     -6.064989      1.610417
  H       4.123815     -4.996733      1.936772
  H       1.723621     -4.528764      3.055600
  H       2.741498     -3.179824      2.561761
  H      -6.080101     -3.579420      6.343704
  H      -6.131800     -2.416477      5.001682
  H      -7.625085     -2.823058      5.882455
  H      -8.552265     -5.004681      5.925894
  H      -7.016105     -5.883782      6.128098
  H      -8.112290     -6.280040      4.778823
  H      -8.898701     -3.583168      3.909314
  H      -8.196271     -4.715944      2.766968
  H      -7.461787     -1.779103      3.200076
  H      -6.320541     -2.881535      2.429791
  H      -7.690009     -1.521641      0.864396
  H      -9.858870     -1.607873      2.185459
  H     -10.061338     -3.271399      1.642247
  H     -10.196231     -0.699306      0.019351
  H     -11.271102     -2.096373     -0.014892
  H     -10.125691     -2.413995     -2.054657
  H      -8.648538     -1.647130     -1.476178
  H      -9.619343     -4.400125     -0.549591
  H      -8.384033     -4.153582     -1.781641
  H      -6.776443     -3.353088     -0.223667
  H      -7.647125     -4.546662      0.739485
  H      -2.784011     -5.450929      8.128932
  H      -2.711487     -4.059892      7.025542
  H      -4.080993     -5.189596      6.931041
  H      -2.088889     -8.198360      5.851450
  H      -2.400507     -7.664684      7.509484
  H      -3.706774     -7.593328      6.297189
  H      -0.484669     -6.151151      7.364008
  H      -0.171757     -6.524523      5.674435
  H      -0.583869     -3.722108      6.863691
  H      -0.542536     -4.041480      5.132953
  H       1.755242     -4.969883      5.339084
  H       1.539113     -4.122690      8.270465
  H       1.691050     -5.785847      7.686943
  H       3.898227     -4.900777      8.455103
  H       3.925530     -5.303998      6.733873
  H       5.033530     -3.113063      7.093264
  H       3.599459     -2.493045      7.923880
  H       3.615540     -1.686701      5.575239
  H       3.748490     -3.346295      4.978034
  H       1.390324     -2.566461      4.824843
  H       1.376793     -2.184617      6.549313
  N      -3.817539     -3.070259      5.120081
  N      -3.712168     -2.139621      5.947203
  H      -4.219991     -2.352369      6.823424
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860333528038
  N      -3.186157     -3.307111      2.247249
  C      -3.507411     -3.965931      0.971613
  C      -3.150782     -5.436045      1.049545
  N      -3.811291     -6.012140      2.236595
  C      -5.223688     -6.338548      1.968470
  C      -6.018345     -6.221060      3.250940
  N      -5.759215     -4.932756      3.915493
  Mo     -3.839016     -4.336534      3.862221
  N      -2.621895     -5.690104      4.714075
  C      -1.988891     -6.579766      3.728502
  C      -3.052012     -7.145717      2.804425
  H      -1.452970     -7.415105      4.201976
  H      -1.228349     -6.039160      3.132492
  H      -3.744636     -7.764985      3.391561
  H      -2.624412     -7.768278      1.996744
  H      -7.081059     -6.334065      2.986433
  H      -5.779596     -7.065869      3.926283
  H      -5.605564     -5.603607      1.246845
  H      -5.316350     -7.344505      1.518174
  H      -2.947991     -3.526087      0.133100
  H      -4.576969     -3.844250      0.713777
  H      -2.064856     -5.532953      1.180440
  H      -3.441224     -5.988505      0.136276
  C      -3.412601     -1.071759      1.190415
  C      -2.518608     -1.990359      2.046224
  C      -2.265096     -1.287259      3.376092
  C      -1.150840     -2.182940      1.328920
  C      -0.143389     -3.040260      2.092433
  C       1.044710     -3.530189      1.259166
  C       0.673251     -4.630582      0.259445
  C       1.841531     -4.938293     -0.699190
  C       3.214266     -4.732381     -0.025639
  C       3.128784     -5.033197      1.471775
  C       2.175190     -4.046854      2.176457
  C      -6.680950     -3.226366      5.493341
  C      -6.992355     -4.382273      4.547049
  C      -7.711750     -5.458759      5.386911
  C      -7.950200     -3.872912      3.432842
  C      -7.397189     -2.707754      2.609263
  C      -8.091228     -2.474595      1.258420
  C      -9.610817     -2.302679      1.367772
  C     -10.211737     -1.799592      0.039686
  C      -9.451228     -2.346885     -1.188198
  C      -8.826989     -3.708253     -0.876886
  C      -7.759969     -3.578867      0.227002
  C      -2.994503     -5.109598      7.103681
  C      -2.232573     -5.995528      6.116402
  C      -2.624619     -7.452066      6.455022
  C      -0.707196     -5.821301      6.332430
  C      -0.171032     -4.408957      6.100141
  C       1.357984     -4.300136      6.126366
  C       1.969754     -4.742429      7.463400
  C       3.495178     -4.602874      7.476527
  C       3.935335     -3.178702      7.128479
  C       3.334482     -2.728423      5.794241
  C       1.811062     -2.870992      5.795604
  H      -4.391045     -0.946113      1.677085
  H      -3.578582     -1.471234      0.179613
  H      -2.948562     -0.080093      1.084634
  H      -1.666033     -0.382517      3.193758
  H      -1.719947     -1.926331      4.081211
  H      -3.201120     -0.989624      3.859766
  H      -1.315239     -2.604973      0.324695
  H      -0.725712     -1.179849      1.157247
  H      -0.662914     -3.916388      2.518569
  H       0.240322     -2.471558      2.954166
  H       1.432152     -2.669904      0.681096
  H      -0.223017     -4.359447     -0.319277
  H       0.403774     -5.535616      0.833630
  H       1.754232     -5.976060     -1.058925
  H       1.769471     -4.294859     -1.590450
  H       3.545935     -3.689260     -0.160555
  H       3.974796     -5.362292     -0.511432
  H       2.766353     -6.066617      1.605760
  H       4.125357     -4.997067      1.937539
  H       1.722934     -4.537032      3.054986
  H       2.739400     -3.184845      2.567027
  H      -6.083145     -3.579624      6.344453
  H      -6.133376     -2.417097      5.001816
  H      -7.627278     -2.822124      5.882250
  H      -8.554786     -5.004133      5.926711
  H      -7.018936     -5.883889      6.128681
  H      -8.115507     -6.279702      4.779560
  H      -8.900772     -3.582568      3.909370
  H      -8.198622     -4.716195      2.767521
  H      -7.462644     -1.779619      3.199682
  H      -6.321912     -2.883062      2.429893
  H      -7.690124     -1.523029      0.863763
  H      -9.859168     -1.606640      2.184943
  H     -10.063223     -3.270151      1.642121
  H     -10.195919     -0.698395      0.018634
  H     -11.271623     -2.094866     -0.015612
  H     -10.125857     -2.413177     -2.055157
  H      -8.648180     -1.647730     -1.476109
  H      -9.622092     -4.399795     -0.549999
  H      -8.385998     -4.154366     -1.781518
  H      -6.778128     -3.356350     -0.222783
  H      -7.651140     -4.548240      0.740359
  H      -2.779038     -5.447641      8.128124
  H      -2.709064     -4.057550      7.023212
  H      -4.078133     -5.187875      6.932096
  H      -2.088247     -8.197043      5.851172
  H      -2.395494     -7.662370      7.509737
  H      -3.704843     -7.591346      6.300775
  H      -0.481594     -6.148602      7.360385
  H      -0.170381     -6.523618      5.670869
  H      -0.582882     -3.719536      6.856294
  H      -0.537515     -4.041752      5.126212
  H       1.759657     -4.969662      5.338772
  H       1.537077     -4.119408      8.268799
  H       1.689812     -5.783275      7.687452
  H       3.895445     -4.898361      8.459565
  H       3.926415     -5.303405      6.738785
  H       5.034694     -3.112705      7.098242
  H       3.599196     -2.491130      7.925319
  H       3.620484     -1.686974      5.576089
  H       3.754000     -3.347142      4.980572
  H       1.396753     -2.566261      4.821701
  H       1.379466     -2.183216      6.545896
  N      -3.819486     -3.071264      5.120449
  N      -3.715196     -2.141074      5.948049
  H      -4.224309     -2.353927      6.823471
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860335789313
  N      -3.187881     -3.310451      2.249169
  C      -3.509208     -3.968638      0.973269
  C      -3.155473     -5.439447      1.050864
  N      -3.816674     -6.014338      2.238181
  C      -5.229322     -6.339594      1.969943
  C      -6.023658     -6.221838      3.252598
  N      -5.763927     -4.933669      3.917042
  Mo     -3.842786     -4.339304      3.863402
  N      -2.624558     -5.691931      4.714373
  C      -1.993812     -6.583331      3.729093
  C      -3.058369     -7.148462      2.806365
  H      -1.459272     -7.419447      4.202823
  H      -1.232372     -6.044758      3.132429
  H      -3.751383     -7.766295      3.394592
  H      -2.632311     -7.772206      1.998816
  H      -7.086504     -6.334443      2.988404
  H      -5.785042     -7.066730      3.927857
  H      -5.610626     -5.604115      1.248562
  H      -5.322721     -7.345331      1.519317
  H      -2.948248     -3.529610      0.135330
  H      -4.578401     -3.845046      0.714778
  H      -2.069706     -5.539026      1.180965
  H      -3.447791     -5.991133      0.137758
  C      -3.408552     -1.074830      1.191289
  C      -2.517634     -1.995033      2.048741
  C      -2.264971     -1.291211      3.378510
  C      -1.149638     -2.190442      1.333053
  C      -0.146262     -3.054244      2.094482
  C       1.046710     -3.534542      1.262478
  C       0.681406     -4.629806      0.254770
  C       1.853023     -4.928436     -0.702696
  C       3.223292     -4.721001     -0.024749
  C       3.135573     -5.031398      1.470602
  C       2.176834     -4.052820      2.179274
  C      -6.684535     -3.226324      5.494159
  C      -6.996832     -4.382171      4.547962
  C      -7.717476     -5.457912      5.387691
  C      -7.953716     -3.872154      3.433271
  C      -7.399075     -2.707683      2.609738
  C      -8.092408     -2.473863      1.258595
  C      -9.611801     -2.299687      1.367360
  C     -10.211507     -1.795920      0.038943
  C      -9.450721     -2.343662     -1.188548
  C      -8.828604     -3.706055     -0.877423
  C      -7.762446     -3.578786      0.227608
  C      -2.990205     -5.107244      7.104150
  C      -2.230904     -5.994573      6.116153
  C      -2.621482     -7.450597      6.458926
  C      -0.704969     -5.819770      6.327218
  C      -0.168826     -4.407866      6.091996
  C       1.360219     -4.298502      6.121998
  C       1.969132     -4.738380      7.461169
  C       3.494497     -4.598704      7.477411
  C       3.935524     -3.175198      7.127852
  C       3.337181     -2.726932      5.791828
  C       1.813748     -2.869661      5.790361
  H      -4.387359     -0.946422      1.676519
  H      -3.574199     -1.474338      0.180473
  H      -2.941913     -0.084375      1.085564
  H      -1.664884     -0.387175      3.196079
  H      -1.721524     -1.929842      4.085222
  H      -3.201435     -0.992185      3.860498
  H      -1.314156     -2.608468      0.327109
  H      -0.720308     -1.188416      1.165560
  H      -0.667920     -3.935137      2.507773
  H       0.230798     -2.494613      2.964945
  H       1.432707     -2.669375      0.690778
  H      -0.214278     -4.357585     -0.324349
  H       0.413134     -5.539131      0.822694
  H       1.770451     -5.964829     -1.067487
  H       1.780789     -4.281074     -1.591089
  H       3.550988     -3.675706     -0.152410
  H       3.987517     -5.344827     -0.512590
  H       2.776804     -6.066997      1.597462
  H       4.130991     -4.994291      1.938766
  H       1.724742     -4.549798      3.054048
  H       2.737445     -3.191221      2.575854
  H      -6.087619     -3.580614      6.345507
  H      -6.135650     -2.418126      5.002350
  H      -7.630330     -2.820445      5.882612
  H      -8.559852     -5.002250      5.927645
  H      -7.025052     -5.884011      6.129277
  H      -8.122370     -6.278297      4.780287
  H      -8.904297     -3.580819      3.909163
  H      -8.202298     -4.715360      2.767927
  H      -7.463794     -1.779349      3.199935
  H      -6.323956     -2.884318      2.430699
  H      -7.689748     -1.522992      0.863809
  H      -9.859425     -1.603235      2.184398
  H     -10.065618     -3.266537      1.641586
  H     -10.194805     -0.694736      0.018029
  H     -11.271575     -2.090406     -0.017055
  H     -10.124685     -2.408656     -2.056126
  H      -8.646488     -1.645448     -1.475432
  H      -9.624928     -4.396745     -0.551746
  H      -8.387299     -4.152142     -1.781918
  H      -6.779629     -3.358344     -0.221076
  H      -7.656256     -4.548398      0.741067
  H      -2.770719     -5.442956      8.128476
  H      -2.706856     -4.054888      7.020314
  H      -4.074355     -5.187226      6.936445
  H      -2.088107     -8.196612      5.853669
  H      -2.387371     -7.659354      7.512822
  H      -3.702461     -7.589884      6.310047
  H      -0.476924     -6.145568      7.355092
  H      -0.169767     -6.523103      5.665392
  H      -0.582987     -3.716516      6.845122
  H      -0.532655     -4.043295      5.116121
  H       1.764128     -4.968952      5.336373
  H       1.534517     -4.114048      8.264511
  H       1.689090     -5.778899      7.686416
  H       3.892517     -4.892418      8.461900
  H       3.927323     -5.300583      6.741877
  H       5.034945     -3.109453      7.099508
  H       3.597975     -2.486292      7.922952
  H       3.623486     -1.685756      5.572790
  H       3.758245     -3.346768      4.979765
  H       1.401847     -2.565941      4.815146
  H       1.380583     -2.180980      6.538911
  N      -3.822722     -3.073728      5.121280
  N      -3.718993     -2.144319      5.949667
  H      -4.233064     -2.355546      6.822533
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860337003161
  N      -3.188387     -3.312297      2.248812
  C      -3.509591     -3.971520      0.973308
  C      -3.155583     -5.442177      1.051890
  N      -3.816889     -6.016610      2.239379
  C      -5.229653     -6.341544      1.971234
  C      -6.024150     -6.222912      3.253736
  N      -5.764011     -4.934525      3.917616
  Mo     -3.842719     -4.340389      3.863807
  N      -2.624719     -5.693290      4.715314
  C      -1.994110     -6.585322      3.730533
  C      -3.058784     -7.150624      2.808063
  H      -1.459892     -7.421273      4.204879
  H      -1.232507     -6.047061      3.133785
  H      -3.751851     -7.768059      3.396636
  H      -2.632873     -7.774783      2.000738
  H      -7.087041     -6.335134      2.989598
  H      -5.785870     -7.067632      3.929334
  H      -5.610640     -5.606297      1.249468
  H      -5.323308     -7.347524      1.521195
  H      -2.948533     -3.532999      0.135183
  H      -4.578783     -3.848197      0.714644
  H      -2.069810     -5.541625      1.182124
  H      -3.447772     -5.994302      0.138983
  C      -3.411654     -1.077889      1.188975
  C      -2.519531     -1.996399      2.047083
  C      -2.267346     -1.290806      3.376002
  C      -1.151550     -2.191000      1.331067
  C      -0.146586     -3.052308      2.093243
  C       1.046435     -3.532403      1.261186
  C       0.681682     -4.629307      0.255002
  C       1.853060     -4.927811     -0.702785
  C       3.223517     -4.718573     -0.025721
  C       3.136720     -5.027179      1.470060
  C       2.177672     -4.048346      2.177935
  C      -6.683835     -3.226797      5.494889
  C      -6.996612     -4.382258      4.548323
  C      -7.718119     -5.457814      5.387574
  C      -7.952901     -3.871377      3.433542
  C      -7.397220     -2.707120      2.610345
  C      -8.090037     -2.472546      1.259031
  C      -9.609333     -2.297430      1.367347
  C     -10.208332     -1.793212      0.038781
  C      -9.447548     -2.341292     -1.188569
  C      -8.826268     -3.704062     -0.877430
  C      -7.760336     -3.577472      0.227884
  C      -2.990958     -5.108242      7.104934
  C      -2.231465     -5.995704      6.117272
  C      -2.622056     -7.451716      6.460428
  C      -0.705597     -5.820947      6.328536
  C      -0.169816     -4.408940      6.093624
  C       1.359222     -4.299207      6.122478
  C       1.969392     -4.739543      7.460940
  C       3.494715     -4.599247      7.476049
  C       3.934904     -3.175405      7.126794
  C       3.335329     -2.726728      5.791463
  C       1.811960     -2.870077      5.791102
  H      -4.390599     -0.950252      1.674161
  H      -3.576913     -1.478313      0.178444
  H      -2.946195     -0.086967      1.082486
  H      -1.669008     -0.385853      3.192393
  H      -1.722477     -1.927671      4.083209
  H      -3.204147     -0.992997      3.858119
  H      -1.315866     -2.610566      0.325759
  H      -0.723769     -1.188547      1.162077
  H      -0.666654     -3.933291      2.508417
  H       0.230304     -2.490623      2.962466
  H       1.431127     -2.667587      0.688069
  H      -0.214629     -4.358680     -0.323885
  H       0.414686     -5.538275      0.824104
  H       1.771174     -5.964601     -1.066607
  H       1.779823     -4.281311     -1.591730
  H       3.550413     -3.673192     -0.154798
  H       3.987977     -5.342433     -0.513162
  H       2.778681     -6.062853      1.598403
  H       4.132329     -4.988830      1.937731
  H       1.726613     -4.544370      3.053792
  H       2.737896     -3.185693      2.572798
  H      -6.087014     -3.581722      6.346036
  H      -6.134644     -2.418632      5.003324
  H      -7.629483     -2.820693      5.883441
  H      -8.560407     -5.001794      5.927393
  H      -7.026129     -5.884419      6.129288
  H      -8.123296     -6.277892      4.779934
  H      -8.903431     -3.579534      3.909222
  H      -8.201865     -4.714282      2.767965
  H      -7.461267     -1.778826      3.200662
  H      -6.322249     -2.884724      2.431455
  H      -7.686664     -1.521844      0.864567
  H      -9.856772     -1.600860      2.184352
  H     -10.063829     -3.264006      1.641463
  H     -10.190905     -0.692030      0.017947
  H     -11.268586     -2.086977     -0.017525
  H     -10.121336     -2.405783     -2.056326
  H      -8.642842     -1.643489     -1.475156
  H      -9.623054     -4.394361     -0.552027
  H      -8.384964     -4.150311     -1.781849
  H      -6.777310     -3.357286     -0.220507
  H      -7.654630     -4.547222      0.741169
  H      -2.771304     -5.443503      8.129371
  H      -2.708228     -4.055747      7.020709
  H      -4.075117     -5.188808      6.937413
  H      -2.088449     -8.198013      5.855703
  H      -2.388107     -7.659970      7.514465
  H      -3.702998     -7.591257      6.311432
  H      -0.477427     -6.146999      7.356298
  H      -0.170514     -6.524113      5.666441
  H      -0.583595     -3.717971      6.847334
  H      -0.534445     -4.044121      5.118176
  H       1.762676     -4.969174      5.336201
  H       1.535170     -4.115817      8.264976
  H       1.689958     -5.780300      7.685864
  H       3.893623     -4.893261      8.460092
  H       3.927244     -5.300627      6.739858
  H       5.034284     -3.109236      7.097615
  H       3.597741     -2.486986      7.922487
  H       3.621018     -1.685327      5.572690
  H       3.755967     -3.346021      4.978752
  H       1.399134     -2.566128      4.816324
  H       1.379032     -2.181888      6.540253
  N      -3.822050     -3.074270      5.121050
  N      -3.716992     -2.144935      5.949364
  H      -4.231825     -2.355348      6.822004
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655502-r5zb/orca E -5947.860337572786
  N      -3.188300     -3.314093      2.248760
  C      -3.509495     -3.973777      0.973372
  C      -3.155920     -5.444512      1.052599
  N      -3.817670     -6.018450      2.240127
  C      -5.230601     -6.342516      1.971776
  C      -6.025448     -6.223089      3.253988
  N      -5.764445     -4.934784      3.917757
  Mo     -3.842794     -4.341452      3.864039
  N      -2.625115     -5.694863      4.715851
  C      -1.995246     -6.587902      3.731485
  C      -3.060331     -7.152743      2.809240
  H      -1.461810     -7.423990      4.206394
  H      -1.233166     -6.050475      3.134584
  H      -3.753768     -7.769479      3.398094
  H      -2.634844     -7.777488      2.002116
  H      -7.088361     -6.334376      2.989629
  H      -5.788049     -7.068007      3.929661
  H      -5.610864     -5.607138      1.249789
  H      -5.324761     -7.348569      1.521990
  H      -2.948081     -3.535767      0.135249
  H      -4.578577     -3.850180      0.714405
  H      -2.070198     -5.544458      1.182919
  H      -3.448283     -5.996715      0.139765
  C      -3.411835     -1.080074      1.188140
  C      -2.519638     -1.998176      2.046661
  C      -2.267948     -1.291856      3.375278
  C      -1.151411     -2.192713      1.330858
  C      -0.146693     -3.054484      2.092840
  C       1.047427     -3.532512      1.261235
  C       0.684059     -4.627831      0.252732
  C       1.856439     -4.924173     -0.704470
  C       3.226165     -4.715992     -0.025579
  C       3.137802     -5.027163      1.469584
  C       2.178123     -4.049431      2.178085
  C      -6.682996     -3.226385      5.495147
  C      -6.996547     -4.381581      4.548517
  C      -7.718641     -5.456701      5.387857
  C      -7.952728     -3.870128      3.433909
  C      -7.396881     -2.705851      2.610784
  C      -8.089720     -2.471106      1.259482
  C      -9.609036     -2.296395      1.367792
  C     -10.208217     -1.792321      0.039255
  C      -9.447274     -2.339981     -1.188173
  C      -8.825499     -3.702562     -0.877247
  C      -7.759621     -3.575776      0.228083
  C      -2.991144     -5.109048      7.105265
  C      -2.231623     -5.996690      6.117886
  C      -2.621796     -7.452654      6.462119
  C      -0.705742     -5.821563      6.328636
  C      -0.170627     -4.409426      6.093600
  C       1.358346     -4.298830      6.122173
  C       1.969203     -4.739011      7.460377
  C       3.494445     -4.597710      7.475017
  C       3.933638     -3.173549      7.125801
  C       3.333292     -2.725015      5.790777
  C       1.810041     -2.869373      5.790923
  H      -4.390903     -0.952507      1.673109
  H      -3.576807     -1.480755      0.177649
  H      -2.946591     -0.089073      1.081517
  H      -1.670359     -0.386483      3.191322
  H      -1.722714     -1.927853      4.083003
  H      -3.205035     -0.994586      3.857208
  H      -1.315414     -2.611805      0.325345
  H      -0.723542     -1.190191      1.162382
  H      -0.666312     -3.936610      2.506175
  H       0.228714     -2.493770      2.963343
  H       1.432186     -2.666592      0.689838
  H      -0.211834     -4.356431     -0.326438
  H       0.416825     -5.537972      0.819832
  H       1.775126     -5.960263     -1.070407
  H       1.783988     -4.275966     -1.592236
  H       3.553115     -3.670352     -0.152457
  H       3.991222     -5.338896     -0.513312
  H       2.779554     -6.063026      1.595851
  H       4.132917     -4.989687      1.938382
  H       1.726618     -4.546581      3.053079
  H       2.738018     -3.187198      2.574342
  H      -6.085744     -3.581680      6.345844
  H      -6.133929     -2.418147      5.003552
  H      -7.628403     -2.820262      5.884246
  H      -8.560708     -5.000186      5.927639
  H      -7.026858     -5.883493      6.129664
  H      -8.124245     -6.276688      4.780418
  H      -8.903153     -3.578133      3.909702
  H      -8.202071     -4.712845      2.768234
  H      -7.460616     -1.777592      3.201164
  H      -6.321999     -2.883769      2.431775
  H      -7.686580     -1.520230      0.865215
  H      -9.856663     -1.599887      2.184803
  H     -10.063274     -3.263072      1.642020
  H     -10.191180     -0.691126      0.018477
  H     -11.268382     -2.086407     -0.017047
  H     -10.121086     -2.404543     -2.055909
  H      -8.642840     -1.641823     -1.474687
  H      -9.622041     -4.393202     -0.551942
  H      -8.384050     -4.148539     -1.781727
  H      -6.776667     -3.355071     -0.220245
  H      -7.653458     -4.545558      0.741193
  H      -2.770659     -5.443358      8.129846
  H      -2.709558     -4.056343      7.020144
  H      -4.075372     -5.190789      6.938567
  H      -2.087727     -8.199440      5.858412
  H      -2.387932     -7.659669      7.516430
  H      -3.702656     -7.592892      6.313117
  H      -0.476890     -6.147723      7.356214
  H      -0.170993     -6.524575      5.666132
  H      -0.584738     -3.718544      6.847219
  H      -0.535547     -4.044938      5.118122
  H       1.762017     -4.968402      5.335674
  H       1.534834     -4.115713      8.264671
  H       1.690549     -5.779993      7.685249
  H       3.893868     -4.891635      8.458876
  H       3.927174     -5.298736      6.738601
  H       5.032974     -3.106723      7.096235
  H       3.596408     -2.485431      7.921727
  H       3.618199     -1.683392      5.572049
  H       3.753973     -3.343912      4.977779
  H       1.396617     -2.565477      4.816350
  H       1.376835     -2.181635      6.540336
  N      -3.821345     -3.074942      5.120791
  N      -3.715224     -2.145724      5.949191
  H      -4.231949     -2.354949      6.821001
